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 2pe3_1_A DATA FIRST_RESID 11 DATA SEQUENCE DWKLMQEIIE APGVSGYEHL GIRDIVVDVL KEVADEVKVD KLGNVIAHFK DATA SEQUENCE GSSPRIMVAA HMDKIGVMVN HIDKDGYLHI VPIGGVLPET LVAQRIRFFT DATA SEQUENCE EKGERYGVVG VLPXXXXXXX XXXXXXXDWD QIVVDVGASS KEEAEEMGFR DATA SEQUENCE VGTVGEFAPN FTRLNEHRFA TPYLDDRICL YAMIEAARQL GDHEADIYIV DATA SEQUENCE GSVQEEVGLR GARVASYAIN PEVGIAMDVT FAKQPHDKGK IVPELGKGPV DATA SEQUENCE MDVGPNINPK LRAFADEVAK KYEIPLQVEP SPRPTGTDAN VMQINREGVA DATA SEQUENCE TAVLSIPIRY MHSQVELADA RDVDNTIKLA KALLEELKPM DFTP 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.188 176.300 -0.187 0.000 2.045 11 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 11 D CB 0.000 40.853 40.800 0.088 0.000 0.688 12 W N 2.734 123.946 121.300 -0.147 0.000 2.467 12 W HA 0.089 4.749 4.660 -0.001 0.000 0.275 12 W C 2.403 178.741 176.519 -0.302 0.000 1.239 12 W CA 0.597 57.785 57.345 -0.263 0.000 1.266 12 W CB 0.013 29.338 29.460 -0.224 0.000 1.112 12 W HN 0.340 nan 8.180 nan 0.000 0.576 13 K N 0.735 121.137 120.400 0.002 0.000 1.973 13 K HA -0.211 4.109 4.320 -0.001 0.000 0.212 13 K C 2.033 178.579 176.600 -0.089 0.000 1.047 13 K CA 1.659 57.914 56.287 -0.053 0.000 0.937 13 K CB -0.720 31.776 32.500 -0.006 0.000 0.721 13 K HN 0.098 nan 8.250 nan 0.000 0.440 14 L N 1.688 122.881 121.223 -0.049 0.000 2.012 14 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 14 L C 2.579 179.389 176.870 -0.100 0.000 1.073 14 L CA 1.861 56.696 54.840 -0.008 0.000 0.748 14 L CB -0.493 41.632 42.059 0.111 0.000 0.891 14 L HN 0.420 nan 8.230 nan 0.000 0.431 15 M N -1.229 118.147 119.600 -0.374 0.000 2.108 15 M HA -0.298 4.182 4.480 -0.001 0.000 0.261 15 M C 2.338 178.447 176.300 -0.318 0.000 1.066 15 M CA 2.138 57.005 55.300 -0.723 0.000 1.107 15 M CB -0.202 31.663 32.600 -1.226 0.000 1.356 15 M HN 0.495 nan 8.290 nan 0.000 0.406 16 Q N -0.020 119.598 119.800 -0.303 0.000 2.172 16 Q HA -0.193 4.147 4.340 -0.001 0.000 0.200 16 Q C 1.600 177.553 176.000 -0.077 0.000 0.964 16 Q CA 1.692 57.343 55.803 -0.253 0.000 0.855 16 Q CB 0.037 28.442 28.738 -0.555 0.000 0.918 16 Q HN 0.652 nan 8.270 nan 0.000 0.444 17 E N 0.118 120.275 120.200 -0.071 0.000 2.051 17 E HA -0.202 4.148 4.350 -0.001 0.000 0.192 17 E C 1.912 178.527 176.600 0.026 0.000 0.991 17 E CA 1.193 57.589 56.400 -0.008 0.000 0.799 17 E CB -0.041 29.657 29.700 -0.004 0.000 0.748 17 E HN 0.278 nan 8.360 nan 0.000 0.449 18 I N 1.064 121.652 120.570 0.030 0.000 2.208 18 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 18 I C 2.151 178.309 176.117 0.068 0.000 1.097 18 I CA 1.301 62.636 61.300 0.059 0.000 1.363 18 I CB -0.201 37.862 38.000 0.106 0.000 1.051 18 I HN 0.139 nan 8.210 nan 0.000 0.413 19 I N -0.076 120.548 120.570 0.090 0.000 2.252 19 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 19 I C 1.861 178.085 176.117 0.178 0.000 1.102 19 I CA 1.424 62.820 61.300 0.160 0.000 1.385 19 I CB -0.394 37.755 38.000 0.248 0.000 1.064 19 I HN 0.286 nan 8.210 nan 0.000 0.414 20 E N 1.144 121.438 120.200 0.156 0.000 2.479 20 E HA 0.192 4.542 4.350 -0.001 0.000 0.193 20 E C 0.696 177.364 176.600 0.114 0.000 1.049 20 E CA -0.151 56.351 56.400 0.170 0.000 0.870 20 E CB 0.161 29.964 29.700 0.172 0.000 0.944 20 E HN 0.357 nan 8.360 nan 0.000 0.492 21 A N 3.311 126.170 122.820 0.065 0.000 2.520 21 A HA 0.172 4.492 4.320 -0.001 0.000 0.245 21 A C -2.266 175.304 177.584 -0.023 0.000 1.072 21 A CA -1.091 50.964 52.037 0.030 0.000 0.761 21 A CB -0.133 18.874 19.000 0.011 0.000 1.004 21 A HN -0.111 nan 8.150 nan 0.000 0.499 22 P HA 0.331 nan 4.420 nan 0.000 0.268 22 P C 0.479 177.602 177.300 -0.294 0.000 1.208 22 P CA 1.085 64.055 63.100 -0.217 0.000 0.777 22 P CB 0.628 32.103 31.700 -0.374 0.000 0.875 23 G N 0.347 108.917 108.800 -0.384 0.000 2.823 23 G HA2 0.223 4.183 3.960 -0.001 0.000 0.235 23 G HA3 0.223 4.183 3.960 -0.001 0.000 0.235 23 G C -0.461 174.305 174.900 -0.222 0.000 3.696 23 G CA -0.358 44.577 45.100 -0.275 0.000 0.652 23 G HN 0.503 nan 8.290 nan 0.000 0.431 24 V N -0.907 118.880 119.914 -0.211 0.000 3.083 24 V HA 0.791 4.910 4.120 -0.001 0.000 0.306 24 V C 1.102 177.202 176.094 0.011 0.000 1.077 24 V CA -0.265 61.951 62.300 -0.139 0.000 1.073 24 V CB 1.325 33.056 31.823 -0.152 0.000 1.081 24 V HN 0.792 nan 8.190 nan 0.000 0.474 25 S N 2.300 118.003 115.700 0.005 0.000 2.737 25 S HA 0.363 4.833 4.470 -0.001 0.000 0.315 25 S C 1.326 175.977 174.600 0.086 0.000 1.236 25 S CA 0.803 59.017 58.200 0.023 0.000 1.093 25 S CB -0.424 62.768 63.200 -0.012 0.000 0.832 25 S HN 2.241 nan 8.310 nan 0.000 0.507 26 G N 2.839 111.632 108.800 -0.013 0.000 2.175 26 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.244 26 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.244 26 G C 0.049 174.693 174.900 -0.427 0.000 0.982 26 G CA 0.003 44.989 45.100 -0.189 0.000 0.641 26 G HN 0.738 nan 8.290 nan 0.000 0.527 27 Y N 0.246 120.530 120.300 -0.027 0.000 2.696 27 Y HA 0.437 4.986 4.550 -0.001 0.000 0.255 27 Y C 1.436 177.147 175.900 -0.315 0.000 1.103 27 Y CA -0.038 57.966 58.100 -0.159 0.000 1.126 27 Y CB 0.644 38.947 38.460 -0.262 0.000 1.197 27 Y HN 0.208 nan 8.280 nan 0.000 0.574 28 E N -0.353 119.834 120.200 -0.022 0.000 2.409 28 E HA -0.169 4.181 4.350 -0.001 0.000 0.198 28 E C 1.741 178.304 176.600 -0.061 0.000 1.024 28 E CA 1.006 57.374 56.400 -0.054 0.000 0.861 28 E CB -0.290 29.410 29.700 0.000 0.000 0.788 28 E HN 0.606 nan 8.360 nan 0.000 0.521 29 H N -0.388 118.647 119.070 -0.058 0.000 2.555 29 H HA 0.083 4.639 4.556 -0.000 0.000 0.269 29 H C 1.512 176.810 175.328 -0.051 0.000 0.988 29 H CA 0.408 56.427 56.048 -0.048 0.000 1.178 29 H CB -0.315 29.418 29.762 -0.047 0.000 1.373 29 H HN 0.210 nan 8.280 nan 0.000 0.588 30 L N 0.061 120.988 121.223 -0.493 0.000 2.456 30 L HA 0.066 4.405 4.340 -0.001 0.000 0.224 30 L C 1.836 178.579 176.870 -0.213 0.000 1.148 30 L CA 1.061 55.667 54.840 -0.389 0.000 0.825 30 L CB 0.109 41.818 42.059 -0.583 0.000 0.937 30 L HN 0.600 nan 8.230 nan 0.000 0.450 31 G N -1.073 107.637 108.800 -0.151 0.000 4.308 31 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.198 31 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.198 31 G C 0.722 175.595 174.900 -0.045 0.000 0.980 31 G CA 0.147 45.202 45.100 -0.074 0.000 0.961 31 G HN -0.010 nan 8.290 nan 0.000 0.318 32 I N 2.101 122.633 120.570 -0.063 0.000 2.264 32 I HA 0.016 4.186 4.170 -0.001 0.000 0.248 32 I C 2.507 178.619 176.117 -0.008 0.000 1.111 32 I CA 2.356 63.638 61.300 -0.031 0.000 1.382 32 I CB -0.332 37.642 38.000 -0.044 0.000 1.060 32 I HN 0.322 nan 8.210 nan 0.000 0.418 33 R N 0.340 120.837 120.500 -0.006 0.000 2.096 33 R HA -0.216 4.124 4.340 -0.001 0.000 0.240 33 R C 1.941 178.253 176.300 0.020 0.000 1.139 33 R CA 2.245 58.354 56.100 0.016 0.000 0.952 33 R CB -0.411 29.910 30.300 0.035 0.000 0.854 33 R HN 0.398 nan 8.270 nan 0.000 0.436 34 D N 0.402 120.813 120.400 0.018 0.000 2.117 34 D HA -0.143 4.497 4.640 -0.001 0.000 0.198 34 D C 1.994 178.306 176.300 0.021 0.000 0.982 34 D CA 1.016 55.029 54.000 0.020 0.000 0.828 34 D CB -0.106 40.706 40.800 0.019 0.000 0.967 34 D HN 0.235 nan 8.370 nan 0.000 0.464 35 I N 1.056 121.638 120.570 0.019 0.000 2.091 35 I HA -0.228 3.942 4.170 -0.001 0.000 0.239 35 I C 2.655 178.789 176.117 0.029 0.000 1.061 35 I CA 0.800 62.114 61.300 0.025 0.000 1.317 35 I CB -1.315 36.700 38.000 0.026 0.000 1.031 35 I HN -0.073 nan 8.210 nan 0.000 0.401 36 V N 0.809 120.740 119.914 0.028 0.000 2.252 36 V HA -0.282 3.837 4.120 -0.001 0.000 0.249 36 V C 2.731 178.846 176.094 0.035 0.000 1.056 36 V CA 1.697 64.016 62.300 0.032 0.000 1.022 36 V CB -0.720 31.120 31.823 0.029 0.000 0.641 36 V HN 0.202 nan 8.190 nan 0.000 0.445 37 V N 0.311 120.243 119.914 0.031 0.000 2.231 37 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 37 V C 2.322 178.431 176.094 0.025 0.000 1.054 37 V CA 2.448 64.766 62.300 0.030 0.000 1.015 37 V CB -0.835 31.003 31.823 0.024 0.000 0.638 37 V HN 0.575 nan 8.190 nan 0.000 0.444 38 D N 0.223 120.636 120.400 0.022 0.000 2.103 38 D HA -0.169 4.470 4.640 -0.001 0.000 0.190 38 D C 2.131 178.443 176.300 0.021 0.000 0.997 38 D CA 1.739 55.750 54.000 0.018 0.000 0.833 38 D CB -0.792 40.019 40.800 0.018 0.000 0.961 38 D HN 0.321 nan 8.370 nan 0.000 0.447 39 V N 0.754 120.685 119.914 0.027 0.000 2.546 39 V HA -0.223 3.896 4.120 -0.001 0.000 0.254 39 V C 2.415 178.532 176.094 0.038 0.000 1.076 39 V CA 1.288 63.607 62.300 0.031 0.000 1.087 39 V CB -0.434 31.410 31.823 0.035 0.000 0.674 39 V HN 0.221 nan 8.190 nan 0.000 0.470 40 L N -1.431 119.819 121.223 0.045 0.000 2.408 40 L HA 0.071 4.410 4.340 -0.001 0.000 0.215 40 L C 2.364 179.246 176.870 0.019 0.000 1.081 40 L CA 0.544 55.425 54.840 0.069 0.000 0.840 40 L CB -0.365 41.757 42.059 0.105 0.000 1.002 40 L HN 0.166 nan 8.230 nan 0.000 0.468 41 K N 0.632 121.033 120.400 0.000 0.000 2.280 41 K HA -0.182 4.138 4.320 -0.001 0.000 0.202 41 K C 1.763 178.335 176.600 -0.046 0.000 1.047 41 K CA 1.179 57.448 56.287 -0.031 0.000 0.942 41 K CB 0.071 32.560 32.500 -0.018 0.000 0.739 41 K HN 0.397 nan 8.250 nan 0.000 0.457 42 E N -0.072 120.114 120.200 -0.023 0.000 2.058 42 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 42 E C 1.833 178.406 176.600 -0.045 0.000 0.997 42 E CA 1.849 58.236 56.400 -0.023 0.000 0.801 42 E CB 0.024 29.724 29.700 0.000 0.000 0.746 42 E HN 0.282 nan 8.360 nan 0.000 0.450 43 V N -2.675 117.208 119.914 -0.052 0.000 3.635 43 V HA 0.445 4.564 4.120 -0.001 0.000 0.266 43 V C 0.755 176.643 176.094 -0.344 0.000 1.316 43 V CA -0.096 62.147 62.300 -0.095 0.000 1.060 43 V CB 0.185 32.030 31.823 0.038 0.000 0.820 43 V HN 0.114 nan 8.190 nan 0.000 0.447 44 A N 0.988 123.554 122.820 -0.424 0.000 2.371 44 A HA 0.356 4.675 4.320 -0.001 0.000 0.257 44 A C 0.974 178.251 177.584 -0.511 0.000 1.089 44 A CA 0.281 51.825 52.037 -0.822 0.000 0.794 44 A CB 0.122 18.862 19.000 -0.432 0.000 1.029 44 A HN 0.382 nan 8.150 nan 0.000 0.488 45 D N -0.001 120.061 120.400 -0.562 0.000 2.224 45 D HA -0.018 4.621 4.640 -0.001 0.000 0.205 45 D C 0.464 176.638 176.300 -0.210 0.000 0.965 45 D CA 1.416 55.214 54.000 -0.337 0.000 0.852 45 D CB 0.490 41.067 40.800 -0.372 0.000 0.947 45 D HN 0.761 nan 8.370 nan 0.000 0.494 46 E N -0.331 119.763 120.200 -0.177 0.000 2.380 46 E HA 0.341 4.690 4.350 -0.001 0.000 0.281 46 E C -1.962 174.622 176.600 -0.027 0.000 0.999 46 E CA -0.467 55.892 56.400 -0.067 0.000 0.800 46 E CB 2.258 31.955 29.700 -0.005 0.000 1.228 46 E HN -0.289 nan 8.360 nan 0.000 0.436 47 V N 3.387 123.299 119.914 -0.004 0.000 2.760 47 V HA 0.561 4.680 4.120 -0.001 0.000 0.309 47 V C -0.751 175.360 176.094 0.028 0.000 1.077 47 V CA -0.723 61.590 62.300 0.022 0.000 0.910 47 V CB 1.868 33.700 31.823 0.014 0.000 1.008 47 V HN 0.751 nan 8.190 nan 0.000 0.424 48 K N 2.409 122.834 120.400 0.042 0.000 2.522 48 K HA 0.928 5.248 4.320 -0.001 0.000 0.275 48 K C -2.106 174.516 176.600 0.036 0.000 1.006 48 K CA -0.937 55.371 56.287 0.036 0.000 0.890 48 K CB 2.697 35.222 32.500 0.041 0.000 1.475 48 K HN 0.268 nan 8.250 nan 0.000 0.441 49 V N 2.069 121.997 119.914 0.024 0.000 2.569 49 V HA 0.170 4.289 4.120 -0.001 0.000 0.301 49 V C -0.999 175.098 176.094 0.005 0.000 1.044 49 V CA -0.783 61.527 62.300 0.016 0.000 0.874 49 V CB 1.378 33.207 31.823 0.010 0.000 1.002 49 V HN 1.017 nan 8.190 nan 0.000 0.424 50 D N 3.648 124.050 120.400 0.005 0.000 2.414 50 D HA 0.172 4.812 4.640 -0.001 0.000 0.251 50 D C 0.803 177.088 176.300 -0.026 0.000 1.252 50 D CA -0.535 53.462 54.000 -0.006 0.000 0.999 50 D CB 0.796 41.595 40.800 -0.003 0.000 1.093 50 D HN 0.355 nan 8.370 nan 0.000 0.515 51 K N -0.910 119.469 120.400 -0.034 0.000 2.585 51 K HA 0.017 4.337 4.320 -0.001 0.000 0.194 51 K C 1.175 177.736 176.600 -0.065 0.000 1.037 51 K CA 0.552 56.808 56.287 -0.052 0.000 0.964 51 K CB -0.210 32.259 32.500 -0.051 0.000 0.787 51 K HN 0.415 nan 8.250 nan 0.000 0.488 52 L N -1.436 119.755 121.223 -0.053 0.000 2.638 52 L HA 0.158 4.498 4.340 -0.001 0.000 0.232 52 L C 1.102 177.942 176.870 -0.050 0.000 1.099 52 L CA 0.284 55.089 54.840 -0.059 0.000 0.883 52 L CB 0.614 42.645 42.059 -0.047 0.000 1.136 52 L HN 0.349 nan 8.230 nan 0.000 0.492 53 G N 0.063 108.841 108.800 -0.036 0.000 2.163 53 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.213 53 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.213 53 G C 0.034 174.937 174.900 0.004 0.000 0.991 53 G CA -0.507 44.583 45.100 -0.017 0.000 0.653 53 G HN 0.279 nan 8.290 nan 0.000 0.518 54 N N 0.354 119.057 118.700 0.005 0.000 2.492 54 N HA 0.315 5.054 4.740 -0.001 0.000 0.262 54 N C 0.197 175.725 175.510 0.030 0.000 1.202 54 N CA 0.279 53.341 53.050 0.020 0.000 0.926 54 N CB 1.793 40.292 38.487 0.022 0.000 1.078 54 N HN 0.100 nan 8.380 nan 0.000 0.454 55 V N 4.465 124.402 119.914 0.038 0.000 2.383 55 V HA 0.354 4.473 4.120 -0.001 0.000 0.275 55 V C 0.483 176.616 176.094 0.065 0.000 1.036 55 V CA -0.463 61.864 62.300 0.046 0.000 0.889 55 V CB 0.611 32.460 31.823 0.043 0.000 0.985 55 V HN 0.441 nan 8.190 nan 0.000 0.459 56 I N 4.808 125.425 120.570 0.079 0.000 2.382 56 I HA 0.651 4.820 4.170 -0.001 0.000 0.285 56 I C 0.263 176.454 176.117 0.124 0.000 1.007 56 I CA -0.411 60.961 61.300 0.119 0.000 1.142 56 I CB 1.654 39.737 38.000 0.138 0.000 1.289 56 I HN 0.630 nan 8.210 nan 0.000 0.453 57 A N 5.863 128.773 122.820 0.150 0.000 2.304 57 A HA 0.480 4.800 4.320 -0.001 0.000 0.323 57 A C -0.974 176.725 177.584 0.191 0.000 1.195 57 A CA -0.398 51.744 52.037 0.175 0.000 0.826 57 A CB 0.509 19.681 19.000 0.286 0.000 1.184 57 A HN 0.842 nan 8.150 nan 0.000 0.496 58 H N 1.572 120.581 119.070 -0.101 0.000 2.458 58 H HA 0.584 5.139 4.556 -0.001 0.000 0.330 58 H C -1.675 173.559 175.328 -0.156 0.000 1.111 58 H CA -0.749 55.105 56.048 -0.324 0.000 1.245 58 H CB 0.740 30.219 29.762 -0.471 0.000 1.456 58 H HN 0.506 nan 8.280 nan 0.000 0.488 59 F N 4.522 124.391 119.950 -0.136 0.000 2.564 59 F HA 0.230 4.757 4.527 -0.001 0.000 0.361 59 F C 0.014 175.764 175.800 -0.084 0.000 1.161 59 F CA -0.993 56.931 58.000 -0.128 0.000 1.198 59 F CB 0.674 39.593 39.000 -0.136 0.000 1.424 59 F HN 0.376 nan 8.300 nan 0.000 0.517 60 K N 1.462 121.652 120.400 -0.349 0.000 2.543 60 K HA 0.299 4.619 4.320 -0.001 0.000 0.279 60 K C 0.656 177.341 176.600 0.142 0.000 1.001 60 K CA 0.458 56.608 56.287 -0.228 0.000 1.088 60 K CB 0.233 32.541 32.500 -0.320 0.000 0.863 60 K HN 0.748 nan 8.250 nan 0.000 0.488 61 G N 0.507 109.427 108.800 0.201 0.000 2.721 61 G HA2 0.286 4.245 3.960 -0.001 0.000 0.296 61 G HA3 0.286 4.245 3.960 -0.001 0.000 0.296 61 G C 0.265 175.250 174.900 0.143 0.000 1.383 61 G CA -0.268 44.948 45.100 0.194 0.000 0.788 61 G HN 0.501 nan 8.290 nan 0.000 0.500 62 S N -1.023 114.743 115.700 0.109 0.000 2.289 62 S HA 0.537 5.007 4.470 -0.001 0.000 0.193 62 S C 0.984 175.645 174.600 0.101 0.000 1.002 62 S CA 1.158 59.410 58.200 0.086 0.000 0.951 62 S CB -0.101 63.133 63.200 0.055 0.000 0.920 62 S HN 1.334 nan 8.310 nan 0.000 0.502 63 S N 1.172 116.927 115.700 0.092 0.000 2.570 63 S HA 0.659 5.128 4.470 -0.001 0.000 0.270 63 S C -3.073 171.579 174.600 0.087 0.000 1.149 63 S CA -1.559 56.694 58.200 0.088 0.000 0.837 63 S CB 1.889 65.129 63.200 0.065 0.000 1.124 63 S HN 0.357 nan 8.310 nan 0.000 0.465 64 P HA 0.317 nan 4.420 nan 0.000 0.282 64 P C -1.215 176.132 177.300 0.077 0.000 1.287 64 P CA -0.688 62.464 63.100 0.086 0.000 0.792 64 P CB 0.586 32.355 31.700 0.114 0.000 1.163 65 R N 1.035 121.565 120.500 0.050 0.000 2.234 65 R HA 0.476 4.816 4.340 -0.001 0.000 0.324 65 R C -0.469 175.834 176.300 0.004 0.000 1.054 65 R CA -0.511 55.624 56.100 0.059 0.000 0.912 65 R CB -0.233 30.074 30.300 0.011 0.000 1.030 65 R HN 0.549 nan 8.270 nan 0.000 0.455 66 I N 5.297 125.894 120.570 0.044 0.000 2.474 66 I HA 0.319 4.489 4.170 -0.001 0.000 0.294 66 I C -1.036 175.090 176.117 0.016 0.000 1.005 66 I CA -1.034 60.259 61.300 -0.012 0.000 1.113 66 I CB 1.845 39.831 38.000 -0.024 0.000 1.289 66 I HN 0.724 nan 8.210 nan 0.000 0.436 67 M N 8.302 127.879 119.600 -0.038 0.000 2.227 67 M HA 0.541 5.021 4.480 -0.001 0.000 0.335 67 M C -2.005 174.276 176.300 -0.032 0.000 1.053 67 M CA -0.554 54.734 55.300 -0.019 0.000 0.973 67 M CB 1.478 34.038 32.600 -0.067 0.000 1.623 67 M HN 0.411 nan 8.290 nan 0.000 0.434 68 V N 4.452 124.352 119.914 -0.023 0.000 2.487 68 V HA 0.900 5.019 4.120 -0.001 0.000 0.298 68 V C -0.488 175.589 176.094 -0.028 0.000 1.028 68 V CA -0.590 61.684 62.300 -0.044 0.000 0.860 68 V CB 1.405 33.179 31.823 -0.082 0.000 0.991 68 V HN 0.965 nan 8.190 nan 0.000 0.427 69 A N 3.785 126.593 122.820 -0.020 0.000 2.454 69 A HA 1.036 5.356 4.320 -0.001 0.000 0.302 69 A C -0.611 176.973 177.584 -0.001 0.000 1.079 69 A CA -0.341 51.695 52.037 -0.002 0.000 0.731 69 A CB 2.111 21.120 19.000 0.015 0.000 1.299 69 A HN 1.629 nan 8.150 nan 0.000 0.413 70 A N 1.331 124.153 122.820 0.003 0.000 2.442 70 A HA 0.633 4.952 4.320 -0.001 0.000 0.284 70 A C -0.594 176.986 177.584 -0.006 0.000 1.058 70 A CA -0.561 51.460 52.037 -0.026 0.000 0.738 70 A CB 0.128 19.091 19.000 -0.061 0.000 1.242 70 A HN 1.827 nan 8.150 nan 0.000 0.421 71 H N 0.817 119.892 119.070 0.008 0.000 2.732 71 H HA 0.504 5.060 4.556 -0.001 0.000 0.351 71 H C 0.548 175.879 175.328 0.006 0.000 1.090 71 H CA -0.201 55.850 56.048 0.006 0.000 1.431 71 H CB 0.422 30.188 29.762 0.007 0.000 1.447 71 H HN 0.543 nan 8.280 nan 0.000 0.582 72 M N 1.224 120.888 119.600 0.107 0.000 2.441 72 M HA 0.030 4.509 4.480 -0.001 0.000 0.244 72 M C -0.144 176.195 176.300 0.065 0.000 1.122 72 M CA -0.125 55.199 55.300 0.039 0.000 1.041 72 M CB 0.198 32.811 32.600 0.021 0.000 1.438 72 M HN 0.724 nan 8.290 nan 0.000 0.484 73 D N 1.855 122.360 120.400 0.175 0.000 2.304 73 D HA 0.265 4.904 4.640 -0.001 0.000 0.247 73 D C -0.628 175.719 176.300 0.077 0.000 1.089 73 D CA -0.104 53.942 54.000 0.078 0.000 0.910 73 D CB 1.387 42.204 40.800 0.028 0.000 1.199 73 D HN 0.102 nan 8.370 nan 0.000 0.426 74 K N 0.936 121.271 120.400 -0.107 0.000 2.156 74 K HA 0.461 4.780 4.320 -0.001 0.000 0.250 74 K C 0.374 176.881 176.600 -0.155 0.000 0.955 74 K CA -1.013 55.142 56.287 -0.221 0.000 0.855 74 K CB 2.149 34.172 32.500 -0.796 0.000 1.101 74 K HN 0.538 nan 8.250 nan 0.000 0.434 75 I N -1.924 118.607 120.570 -0.066 0.000 2.886 75 I HA 0.644 4.813 4.170 -0.001 0.000 0.299 75 I C 0.298 176.315 176.117 -0.167 0.000 1.044 75 I CA -0.089 61.139 61.300 -0.119 0.000 1.310 75 I CB 1.085 38.978 38.000 -0.178 0.000 1.441 75 I HN 0.713 nan 8.210 nan 0.000 0.578 76 G N 3.012 111.709 108.800 -0.172 0.000 2.510 76 G HA2 0.546 4.505 3.960 -0.001 0.000 0.277 76 G HA3 0.546 4.505 3.960 -0.001 0.000 0.277 76 G C -1.001 173.837 174.900 -0.103 0.000 1.223 76 G CA 0.006 44.996 45.100 -0.182 0.000 0.887 76 G HN 1.184 nan 8.290 nan 0.000 0.485 77 V N -2.633 117.237 119.914 -0.072 0.000 3.160 77 V HA 0.938 5.057 4.120 -0.001 0.000 0.310 77 V C -0.549 175.556 176.094 0.017 0.000 1.181 77 V CA -0.921 61.375 62.300 -0.008 0.000 1.047 77 V CB 2.025 33.914 31.823 0.110 0.000 1.068 77 V HN 1.214 nan 8.190 nan 0.000 0.441 78 M N 1.726 121.358 119.600 0.053 0.000 2.484 78 M HA 0.696 5.176 4.480 -0.001 0.000 0.289 78 M C -1.762 174.618 176.300 0.134 0.000 1.206 78 M CA -0.677 54.671 55.300 0.080 0.000 0.892 78 M CB 2.367 34.976 32.600 0.015 0.000 1.712 78 M HN 0.672 nan 8.290 nan 0.000 0.462 79 V N 4.096 124.102 119.914 0.154 0.000 2.455 79 V HA 0.083 4.203 4.120 -0.001 0.000 0.273 79 V C 0.652 176.813 176.094 0.111 0.000 1.045 79 V CA 0.084 62.459 62.300 0.124 0.000 0.976 79 V CB 0.630 32.507 31.823 0.089 0.000 0.993 79 V HN 1.012 nan 8.190 nan 0.000 0.475 80 N N 3.599 122.376 118.700 0.129 0.000 2.220 80 N HA 0.013 4.752 4.740 -0.001 0.000 0.182 80 N C 0.300 175.961 175.510 0.251 0.000 1.023 80 N CA 1.336 54.493 53.050 0.178 0.000 0.856 80 N CB 0.233 38.866 38.487 0.243 0.000 0.997 80 N HN 0.995 nan 8.380 nan 0.000 0.429 81 H N -3.162 115.963 119.070 0.092 0.000 2.987 81 H HA 0.420 4.975 4.556 -0.001 0.000 0.316 81 H C -1.503 173.892 175.328 0.111 0.000 1.380 81 H CA -0.985 55.100 56.048 0.062 0.000 1.160 81 H CB 0.503 30.265 29.762 -0.001 0.000 1.865 81 H HN -0.123 nan 8.280 nan 0.000 0.521 82 I N 2.572 123.201 120.570 0.099 0.000 2.362 82 I HA 0.237 4.407 4.170 -0.001 0.000 0.289 82 I C -0.547 175.645 176.117 0.126 0.000 0.994 82 I CA -0.814 60.521 61.300 0.060 0.000 1.158 82 I CB 1.334 39.355 38.000 0.036 0.000 1.315 82 I HN 0.730 nan 8.210 nan 0.000 0.451 83 D N 5.207 125.702 120.400 0.158 0.000 2.411 83 D HA 0.111 4.751 4.640 -0.001 0.000 0.251 83 D C 1.039 177.417 176.300 0.130 0.000 1.201 83 D CA -0.687 53.414 54.000 0.167 0.000 0.996 83 D CB 0.736 41.677 40.800 0.235 0.000 1.101 83 D HN 0.592 nan 8.370 nan 0.000 0.504 84 K N -0.657 119.809 120.400 0.111 0.000 2.152 84 K HA -0.168 4.151 4.320 -0.001 0.000 0.206 84 K C 0.286 176.933 176.600 0.079 0.000 1.048 84 K CA 1.252 57.587 56.287 0.079 0.000 0.933 84 K CB -0.264 32.275 32.500 0.065 0.000 0.721 84 K HN 0.275 nan 8.250 nan 0.000 0.447 85 D N 0.341 120.824 120.400 0.138 0.000 2.328 85 D HA 0.061 4.701 4.640 -0.001 0.000 0.226 85 D C 0.868 177.138 176.300 -0.051 0.000 1.066 85 D CA 0.905 54.975 54.000 0.117 0.000 0.861 85 D CB 0.684 41.670 40.800 0.311 0.000 0.912 85 D HN 0.566 nan 8.370 nan 0.000 0.521 86 G N 0.502 109.281 108.800 -0.035 0.000 2.141 86 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.242 86 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.242 86 G C -0.039 174.698 174.900 -0.271 0.000 0.982 86 G CA -0.223 44.777 45.100 -0.167 0.000 0.662 86 G HN 0.307 nan 8.290 nan 0.000 0.527 87 Y N -0.163 120.086 120.300 -0.085 0.000 2.307 87 Y HA 0.652 5.202 4.550 -0.001 0.000 0.324 87 Y C 1.266 177.049 175.900 -0.193 0.000 1.238 87 Y CA -0.732 57.272 58.100 -0.160 0.000 1.280 87 Y CB 0.812 39.187 38.460 -0.142 0.000 1.248 87 Y HN 0.101 nan 8.280 nan 0.000 0.508 88 L N 3.092 124.220 121.223 -0.158 0.000 2.322 88 L HA 0.418 4.757 4.340 -0.001 0.000 0.279 88 L C -1.001 175.682 176.870 -0.313 0.000 1.036 88 L CA -0.827 53.891 54.840 -0.205 0.000 0.807 88 L CB 0.868 42.734 42.059 -0.322 0.000 1.226 88 L HN 0.618 nan 8.230 nan 0.000 0.433 89 H N 2.871 121.806 119.070 -0.226 0.000 2.587 89 H HA 0.496 5.052 4.556 -0.001 0.000 0.325 89 H C -0.221 175.094 175.328 -0.021 0.000 1.012 89 H CA -0.501 55.448 56.048 -0.164 0.000 1.213 89 H CB 1.252 30.737 29.762 -0.463 0.000 1.431 89 H HN 0.466 nan 8.280 nan 0.000 0.492 90 I N 0.466 121.139 120.570 0.172 0.000 2.947 90 I HA 0.778 4.948 4.170 -0.001 0.000 0.314 90 I C -0.467 175.748 176.117 0.164 0.000 1.028 90 I CA -1.414 60.005 61.300 0.198 0.000 1.077 90 I CB 1.875 40.041 38.000 0.277 0.000 1.274 90 I HN 0.316 nan 8.210 nan 0.000 0.485 91 V N -0.522 119.391 119.914 -0.003 0.000 2.962 91 V HA 0.694 4.813 4.120 -0.001 0.000 0.313 91 V C -2.797 173.016 176.094 -0.468 0.000 1.099 91 V CA -1.993 60.134 62.300 -0.289 0.000 0.971 91 V CB 1.467 33.185 31.823 -0.175 0.000 1.028 91 V HN 0.735 nan 8.190 nan 0.000 0.430 92 P HA 0.509 nan 4.420 nan 0.000 0.285 92 P C -0.824 176.293 177.300 -0.304 0.000 1.259 92 P CA -0.176 62.535 63.100 -0.648 0.000 0.794 92 P CB 1.479 32.615 31.700 -0.940 0.000 0.940 93 I N 2.817 123.285 120.570 -0.171 0.000 2.330 93 I HA 0.486 4.656 4.170 -0.001 0.000 0.286 93 I C 0.983 177.041 176.117 -0.097 0.000 1.025 93 I CA 0.233 61.470 61.300 -0.106 0.000 1.197 93 I CB 0.653 38.610 38.000 -0.071 0.000 1.358 93 I HN 0.676 nan 8.210 nan 0.000 0.467 94 G N 4.153 112.903 108.800 -0.083 0.000 2.660 94 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.247 94 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.247 94 G C 0.313 175.182 174.900 -0.052 0.000 1.328 94 G CA -0.442 44.611 45.100 -0.078 0.000 0.884 94 G HN 0.925 nan 8.290 nan 0.000 0.531 95 G N -0.483 108.270 108.800 -0.079 0.000 3.180 95 G HA2 0.515 4.474 3.960 -0.001 0.000 0.252 95 G HA3 0.515 4.474 3.960 -0.001 0.000 0.252 95 G C 0.366 175.298 174.900 0.053 0.000 0.871 95 G CA 0.620 45.728 45.100 0.015 0.000 1.979 95 G HN 1.245 nan 8.290 nan 0.000 0.624 96 V N 1.958 121.958 119.914 0.142 0.000 2.461 96 V HA 0.263 4.383 4.120 -0.001 0.000 0.275 96 V C 0.428 176.801 176.094 0.465 0.000 1.047 96 V CA -0.387 62.101 62.300 0.313 0.000 0.955 96 V CB 1.165 33.213 31.823 0.375 0.000 0.988 96 V HN 0.345 nan 8.190 nan 0.000 0.471 97 L N 6.943 128.363 121.223 0.329 0.000 2.275 97 L HA 0.371 4.711 4.340 -0.001 0.000 0.288 97 L C -1.608 175.253 176.870 -0.016 0.000 1.046 97 L CA -1.691 53.261 54.840 0.186 0.000 0.805 97 L CB 1.047 43.194 42.059 0.147 0.000 1.193 97 L HN 0.378 nan 8.230 nan 0.000 0.426 98 P HA -0.182 nan 4.420 nan 0.000 0.218 98 P C 0.821 177.955 177.300 -0.276 0.000 1.146 98 P CA 1.076 63.826 63.100 -0.583 0.000 0.813 98 P CB 0.308 31.581 31.700 -0.713 0.000 0.778 99 E N -1.074 119.032 120.200 -0.156 0.000 2.110 99 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 99 E C 1.667 178.210 176.600 -0.095 0.000 0.988 99 E CA 1.739 58.077 56.400 -0.103 0.000 0.804 99 E CB -1.619 28.047 29.700 -0.056 0.000 0.745 99 E HN 0.373 nan 8.360 nan 0.000 0.458 100 T N -1.966 112.543 114.554 -0.076 0.000 3.272 100 T HA 0.210 4.559 4.350 -0.001 0.000 0.250 100 T C 1.137 175.751 174.700 -0.143 0.000 1.082 100 T CA 0.024 62.048 62.100 -0.125 0.000 0.968 100 T CB -0.138 68.651 68.868 -0.131 0.000 1.015 100 T HN 0.037 nan 8.240 nan 0.000 0.563 101 L N 0.609 121.774 121.223 -0.097 0.000 2.766 101 L HA 0.380 4.720 4.340 -0.001 0.000 0.242 101 L C -0.026 176.805 176.870 -0.064 0.000 1.136 101 L CA -0.227 54.581 54.840 -0.054 0.000 0.933 101 L CB 0.854 42.890 42.059 -0.037 0.000 1.241 101 L HN 0.174 nan 8.230 nan 0.000 0.522 102 V N 1.308 121.170 119.914 -0.088 0.000 2.461 102 V HA 0.376 4.495 4.120 -0.001 0.000 0.275 102 V C 1.033 177.092 176.094 -0.058 0.000 1.047 102 V CA 0.005 62.262 62.300 -0.071 0.000 0.955 102 V CB 0.928 32.703 31.823 -0.079 0.000 0.988 102 V HN 0.405 nan 8.190 nan 0.000 0.471 103 A N 4.258 127.057 122.820 -0.036 0.000 2.739 103 A HA -0.163 4.156 4.320 -0.001 0.000 0.296 103 A C 0.291 177.858 177.584 -0.028 0.000 1.488 103 A CA 0.825 52.847 52.037 -0.026 0.000 0.746 103 A CB -1.473 17.506 19.000 -0.035 0.000 1.047 103 A HN 0.746 nan 8.150 nan 0.000 0.477 104 Q N -1.019 118.772 119.800 -0.015 0.000 2.433 104 Q HA 0.597 4.937 4.340 -0.001 0.000 0.279 104 Q C -0.110 175.916 176.000 0.044 0.000 1.105 104 Q CA -0.753 55.039 55.803 -0.018 0.000 0.815 104 Q CB 1.643 30.337 28.738 -0.072 0.000 1.403 104 Q HN 0.648 nan 8.270 nan 0.000 0.435 105 R N 0.772 121.313 120.500 0.068 0.000 2.474 105 R HA 0.640 4.980 4.340 -0.001 0.000 0.295 105 R C -0.260 176.122 176.300 0.137 0.000 0.980 105 R CA -0.435 55.753 56.100 0.147 0.000 0.934 105 R CB 1.102 31.525 30.300 0.205 0.000 1.101 105 R HN 0.456 nan 8.270 nan 0.000 0.469 106 I N 2.271 122.903 120.570 0.103 0.000 2.436 106 I HA 0.320 4.490 4.170 -0.001 0.000 0.289 106 I C 0.083 175.953 176.117 -0.412 0.000 1.010 106 I CA -0.740 60.467 61.300 -0.156 0.000 1.098 106 I CB 1.957 39.748 38.000 -0.348 0.000 1.266 106 I HN 0.367 nan 8.210 nan 0.000 0.434 107 R N 6.587 126.754 120.500 -0.556 0.000 2.220 107 R HA 0.413 4.753 4.340 -0.001 0.000 0.340 107 R C -1.486 174.327 176.300 -0.812 0.000 1.076 107 R CA -0.272 55.297 56.100 -0.885 0.000 0.920 107 R CB 0.339 30.246 30.300 -0.656 0.000 1.062 107 R HN 0.355 nan 8.270 nan 0.000 0.469 108 F N 3.926 123.550 119.950 -0.542 0.000 2.397 108 F HA 0.368 4.894 4.527 -0.001 0.000 0.331 108 F C -0.164 175.246 175.800 -0.650 0.000 1.090 108 F CA -0.679 57.111 58.000 -0.351 0.000 1.065 108 F CB 1.063 40.058 39.000 -0.009 0.000 1.184 108 F HN 0.352 nan 8.300 nan 0.000 0.499 109 F N 1.088 121.057 119.950 0.033 0.000 2.291 109 F HA 0.315 4.842 4.527 -0.001 0.000 0.368 109 F C 0.630 176.380 175.800 -0.083 0.000 1.085 109 F CA -0.954 57.013 58.000 -0.056 0.000 1.165 109 F CB 0.309 39.258 39.000 -0.086 0.000 1.429 109 F HN 0.407 nan 8.300 nan 0.000 0.503 110 T N -2.147 112.348 114.554 -0.099 0.000 2.814 110 T HA 0.231 4.580 4.350 -0.001 0.000 0.284 110 T C 1.309 175.952 174.700 -0.094 0.000 0.998 110 T CA -0.617 61.365 62.100 -0.197 0.000 0.935 110 T CB 1.082 69.645 68.868 -0.509 0.000 1.167 110 T HN 0.362 nan 8.240 nan 0.000 0.545 111 E N 0.525 120.663 120.200 -0.103 0.000 2.077 111 E HA -0.091 4.258 4.350 -0.001 0.000 0.193 111 E C 1.763 178.336 176.600 -0.044 0.000 0.989 111 E CA 1.296 57.669 56.400 -0.046 0.000 0.800 111 E CB -0.146 29.529 29.700 -0.040 0.000 0.746 111 E HN 0.658 nan 8.360 nan 0.000 0.452 112 K N 0.308 120.659 120.400 -0.082 0.000 2.458 112 K HA 0.190 4.510 4.320 -0.001 0.000 0.194 112 K C 0.719 177.289 176.600 -0.049 0.000 1.024 112 K CA 0.423 56.674 56.287 -0.060 0.000 1.108 112 K CB 0.563 33.021 32.500 -0.070 0.000 0.846 112 K HN 0.151 nan 8.250 nan 0.000 0.518 113 G N 1.647 110.417 108.800 -0.049 0.000 2.422 113 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.607 113 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.607 113 G C -1.425 173.427 174.900 -0.080 0.000 1.270 113 G CA -1.021 44.065 45.100 -0.023 0.000 0.992 113 G HN 0.219 nan 8.290 nan 0.000 0.499 114 E N 0.819 120.968 120.200 -0.084 0.000 2.351 114 E HA 0.408 4.757 4.350 -0.001 0.000 0.266 114 E C 0.556 177.086 176.600 -0.116 0.000 1.031 114 E CA 0.378 56.636 56.400 -0.235 0.000 0.911 114 E CB 0.465 30.017 29.700 -0.246 0.000 0.986 114 E HN 0.457 nan 8.360 nan 0.000 0.446 115 R N 2.672 123.078 120.500 -0.157 0.000 2.795 115 R HA 0.392 4.731 4.340 -0.001 0.000 0.275 115 R C -0.985 175.397 176.300 0.136 0.000 0.981 115 R CA -0.861 55.277 56.100 0.064 0.000 0.917 115 R CB 1.408 31.689 30.300 -0.032 0.000 1.202 115 R HN 0.467 nan 8.270 nan 0.000 0.469 116 Y N -0.615 119.792 120.300 0.179 0.000 2.488 116 Y HA 0.677 5.227 4.550 -0.001 0.000 0.325 116 Y C 0.997 177.093 175.900 0.327 0.000 1.204 116 Y CA -0.572 57.675 58.100 0.244 0.000 1.229 116 Y CB 2.257 40.790 38.460 0.122 0.000 1.274 116 Y HN 0.704 nan 8.280 nan 0.000 0.493 117 G N -0.183 108.916 108.800 0.499 0.000 2.690 117 G HA2 0.582 4.542 3.960 -0.001 0.000 0.291 117 G HA3 0.582 4.542 3.960 -0.001 0.000 0.291 117 G C -1.905 173.173 174.900 0.297 0.000 1.403 117 G CA -0.859 44.460 45.100 0.365 0.000 0.864 117 G HN 0.715 nan 8.290 nan 0.000 0.480 118 V N -1.737 118.289 119.914 0.187 0.000 2.789 118 V HA 0.822 4.942 4.120 -0.001 0.000 0.311 118 V C -0.374 175.786 176.094 0.109 0.000 1.073 118 V CA -1.072 61.312 62.300 0.140 0.000 0.921 118 V CB 1.385 33.267 31.823 0.097 0.000 1.009 118 V HN 0.644 nan 8.190 nan 0.000 0.426 119 V N 3.800 123.766 119.914 0.087 0.000 2.607 119 V HA 0.715 4.835 4.120 -0.001 0.000 0.289 119 V C 1.213 177.324 176.094 0.028 0.000 1.053 119 V CA 0.984 63.316 62.300 0.055 0.000 0.996 119 V CB 1.209 33.058 31.823 0.044 0.000 0.995 119 V HN 1.282 nan 8.190 nan 0.000 0.476 120 G N 2.515 111.323 108.800 0.013 0.000 2.630 120 G HA2 0.655 4.614 3.960 -0.001 0.000 0.223 120 G HA3 0.655 4.614 3.960 -0.001 0.000 0.223 120 G C -0.437 174.450 174.900 -0.022 0.000 1.434 120 G CA 0.265 45.367 45.100 0.003 0.000 1.057 120 G HN 0.869 nan 8.290 nan 0.000 0.570 121 V N -2.294 117.604 119.914 -0.027 0.000 3.208 121 V HA 0.670 4.790 4.120 -0.001 0.000 0.302 121 V C -1.704 174.369 176.094 -0.035 0.000 1.690 121 V CA -0.643 61.635 62.300 -0.037 0.000 0.999 121 V CB 1.263 33.065 31.823 -0.035 0.000 1.073 121 V HN 0.667 nan 8.190 nan 0.000 0.483 122 L N 1.504 122.706 121.223 -0.034 0.000 2.403 122 L HA 0.679 5.018 4.340 -0.001 0.000 0.253 122 L C -1.971 174.884 176.870 -0.025 0.000 1.045 122 L CA -1.368 53.454 54.840 -0.030 0.000 0.845 122 L CB 2.133 44.172 42.059 -0.033 0.000 1.447 122 L HN 0.830 nan 8.230 nan 0.000 0.411 139 W N 1.997 123.327 121.300 0.051 0.000 2.418 139 W HA 0.009 4.669 4.660 -0.000 0.000 0.292 139 W C 1.937 178.498 176.519 0.070 0.000 1.213 139 W CA 1.536 58.916 57.345 0.059 0.000 1.283 139 W CB -0.387 29.115 29.460 0.069 0.000 1.119 139 W HN 0.111 nan 8.180 nan 0.000 0.542 140 D N 0.681 121.264 120.400 0.305 0.000 2.268 140 D HA -0.357 4.282 4.640 -0.001 0.000 0.189 140 D C 1.572 177.987 176.300 0.191 0.000 1.010 140 D CA 2.275 56.419 54.000 0.239 0.000 0.862 140 D CB -1.537 39.365 40.800 0.169 0.000 0.943 140 D HN 0.423 nan 8.370 nan 0.000 0.451 141 Q N 0.011 119.870 119.800 0.099 0.000 2.239 141 Q HA 0.065 4.404 4.340 -0.001 0.000 0.219 141 Q C -0.039 175.949 176.000 -0.020 0.000 0.901 141 Q CA -0.140 55.683 55.803 0.033 0.000 0.949 141 Q CB 0.010 28.748 28.738 0.001 0.000 1.038 141 Q HN 0.301 nan 8.270 nan 0.000 0.458 142 I N 2.710 123.285 120.570 0.008 0.000 2.316 142 I HA 0.231 4.400 4.170 -0.001 0.000 0.286 142 I C -0.478 175.610 176.117 -0.048 0.000 1.107 142 I CA -0.610 60.675 61.300 -0.025 0.000 1.219 142 I CB 1.045 39.047 38.000 0.003 0.000 1.455 142 I HN 0.004 nan 8.210 nan 0.000 0.498 143 V N 6.534 126.367 119.914 -0.134 0.000 2.509 143 V HA 0.355 4.475 4.120 -0.001 0.000 0.284 143 V C 0.365 176.404 176.094 -0.092 0.000 1.047 143 V CA -0.689 61.457 62.300 -0.257 0.000 0.952 143 V CB 2.136 33.741 31.823 -0.364 0.000 0.988 143 V HN 0.256 nan 8.190 nan 0.000 0.469 144 V N 3.418 123.289 119.914 -0.071 0.000 2.398 144 V HA 0.357 4.476 4.120 -0.001 0.000 0.286 144 V C -0.160 175.945 176.094 0.018 0.000 1.026 144 V CA -0.505 61.806 62.300 0.019 0.000 0.868 144 V CB 1.644 33.495 31.823 0.046 0.000 0.982 144 V HN 0.868 nan 8.190 nan 0.000 0.443 145 D N 3.303 123.736 120.400 0.055 0.000 2.274 145 D HA 0.329 4.969 4.640 -0.001 0.000 0.239 145 D C 0.511 176.744 176.300 -0.111 0.000 1.104 145 D CA -0.160 53.820 54.000 -0.034 0.000 0.840 145 D CB 2.127 42.962 40.800 0.058 0.000 1.100 145 D HN 0.437 nan 8.370 nan 0.000 0.477 146 V N 1.085 120.849 119.914 -0.250 0.000 3.380 146 V HA 0.457 4.577 4.120 -0.001 0.000 0.307 146 V C 1.102 177.130 176.094 -0.110 0.000 1.434 146 V CA 0.397 62.576 62.300 -0.202 0.000 1.075 146 V CB 0.220 31.716 31.823 -0.545 0.000 0.954 146 V HN 0.713 nan 8.190 nan 0.000 0.444 147 G N 0.040 108.749 108.800 -0.151 0.000 2.141 147 G HA2 0.008 3.968 3.960 -0.001 0.000 0.231 147 G HA3 0.008 3.968 3.960 -0.001 0.000 0.231 147 G C 0.304 175.126 174.900 -0.129 0.000 0.984 147 G CA 0.211 45.248 45.100 -0.107 0.000 0.660 147 G HN 1.593 nan 8.290 nan 0.000 0.525 148 A N -0.380 122.318 122.820 -0.205 0.000 2.264 148 A HA 0.860 5.180 4.320 -0.001 0.000 0.304 148 A C 1.139 178.596 177.584 -0.212 0.000 1.100 148 A CA 0.744 52.678 52.037 -0.172 0.000 0.839 148 A CB 1.108 20.006 19.000 -0.169 0.000 1.121 148 A HN 0.838 nan 8.150 nan 0.000 0.496 149 S N -0.439 115.183 115.700 -0.131 0.000 2.603 149 S HA 0.304 4.773 4.470 -0.001 0.000 0.232 149 S C 0.221 174.780 174.600 -0.067 0.000 1.016 149 S CA 0.385 58.523 58.200 -0.104 0.000 0.976 149 S CB -0.154 63.013 63.200 -0.056 0.000 0.921 149 S HN 1.316 nan 8.310 nan 0.000 0.516 150 S N 0.039 115.698 115.700 -0.068 0.000 2.565 150 S HA 0.492 4.961 4.470 -0.001 0.000 0.269 150 S C 0.076 174.658 174.600 -0.029 0.000 1.153 150 S CA -0.828 57.354 58.200 -0.029 0.000 0.835 150 S CB 1.646 64.840 63.200 -0.010 0.000 1.122 150 S HN 0.003 nan 8.310 nan 0.000 0.462 151 K N 0.585 120.984 120.400 -0.001 0.000 2.026 151 K HA -0.136 4.184 4.320 -0.001 0.000 0.208 151 K C 1.370 177.978 176.600 0.014 0.000 1.048 151 K CA 2.129 58.421 56.287 0.009 0.000 0.929 151 K CB -0.421 32.099 32.500 0.032 0.000 0.713 151 K HN 0.656 nan 8.250 nan 0.000 0.439 152 E N 0.847 121.056 120.200 0.016 0.000 2.097 152 E HA -0.238 4.111 4.350 -0.001 0.000 0.196 152 E C 1.804 178.417 176.600 0.021 0.000 1.000 152 E CA 1.726 58.138 56.400 0.020 0.000 0.804 152 E CB -0.125 29.584 29.700 0.015 0.000 0.740 152 E HN 0.473 nan 8.360 nan 0.000 0.454 153 E N -0.084 120.122 120.200 0.009 0.000 2.072 153 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 153 E C 1.972 178.592 176.600 0.033 0.000 0.985 153 E CA 0.962 57.369 56.400 0.011 0.000 0.801 153 E CB -0.114 29.579 29.700 -0.012 0.000 0.750 153 E HN 0.246 nan 8.360 nan 0.000 0.452 154 A N 1.053 123.881 122.820 0.014 0.000 1.877 154 A HA -0.241 4.078 4.320 -0.001 0.000 0.216 154 A C 1.945 179.646 177.584 0.194 0.000 1.186 154 A CA 1.794 53.859 52.037 0.047 0.000 0.620 154 A CB -0.562 18.378 19.000 -0.100 0.000 0.822 154 A HN 0.332 nan 8.150 nan 0.000 0.443 155 E N -0.730 119.537 120.200 0.111 0.000 2.077 155 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 155 E C 2.050 178.696 176.600 0.076 0.000 0.989 155 E CA 1.165 57.627 56.400 0.104 0.000 0.800 155 E CB -0.161 29.578 29.700 0.064 0.000 0.746 155 E HN 0.791 nan 8.360 nan 0.000 0.452 156 E N 0.510 120.746 120.200 0.059 0.000 2.130 156 E HA -0.221 4.128 4.350 -0.001 0.000 0.196 156 E C 1.790 178.411 176.600 0.035 0.000 0.998 156 E CA 1.112 57.535 56.400 0.038 0.000 0.806 156 E CB 0.006 29.725 29.700 0.031 0.000 0.738 156 E HN 0.261 nan 8.360 nan 0.000 0.459 157 M N -1.250 118.394 119.600 0.075 0.000 2.619 157 M HA 0.059 4.539 4.480 -0.001 0.000 0.251 157 M C 1.206 177.450 176.300 -0.094 0.000 1.106 157 M CA 0.959 56.292 55.300 0.055 0.000 1.086 157 M CB 0.773 33.494 32.600 0.202 0.000 1.465 157 M HN 0.375 nan 8.290 nan 0.000 0.506 158 G N 0.148 108.896 108.800 -0.087 0.000 2.168 158 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.197 158 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.197 158 G C -0.185 174.542 174.900 -0.288 0.000 0.997 158 G CA -0.768 44.214 45.100 -0.197 0.000 0.658 158 G HN 0.347 nan 8.290 nan 0.000 0.513 159 F N 2.166 122.083 119.950 -0.054 0.000 2.420 159 F HA 0.730 5.257 4.527 -0.000 0.000 0.352 159 F C 1.042 176.816 175.800 -0.044 0.000 1.108 159 F CA -0.377 57.574 58.000 -0.082 0.000 1.162 159 F CB 0.909 39.821 39.000 -0.147 0.000 1.118 159 F HN -0.115 nan 8.300 nan 0.000 0.510 160 R N 1.704 122.285 120.500 0.135 0.000 2.854 160 R HA 0.492 4.831 4.340 -0.001 0.000 0.271 160 R C -1.172 175.189 176.300 0.101 0.000 0.994 160 R CA -1.212 54.946 56.100 0.097 0.000 0.945 160 R CB 1.782 32.121 30.300 0.065 0.000 1.194 160 R HN 0.335 nan 8.270 nan 0.000 0.476 161 V N 1.492 121.460 119.914 0.090 0.000 2.599 161 V HA 0.172 4.292 4.120 -0.001 0.000 0.300 161 V C 1.450 177.597 176.094 0.089 0.000 1.034 161 V CA 2.109 64.465 62.300 0.094 0.000 1.115 161 V CB 0.767 32.644 31.823 0.090 0.000 0.934 161 V HN 1.085 nan 8.190 nan 0.000 0.485 162 G N 3.651 112.506 108.800 0.091 0.000 2.194 162 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.236 162 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.236 162 G C 0.335 175.276 174.900 0.068 0.000 0.987 162 G CA 0.051 45.202 45.100 0.085 0.000 0.635 162 G HN 0.751 nan 8.290 nan 0.000 0.520 163 T N 1.517 116.126 114.554 0.091 0.000 2.916 163 T HA 0.472 4.822 4.350 -0.001 0.000 0.303 163 T C 0.772 175.552 174.700 0.134 0.000 1.025 163 T CA 0.551 62.714 62.100 0.105 0.000 1.142 163 T CB 1.786 70.745 68.868 0.152 0.000 0.947 163 T HN 1.415 nan 8.240 nan 0.000 0.544 164 V N 0.771 120.718 119.914 0.055 0.000 2.881 164 V HA 1.054 5.174 4.120 -0.001 0.000 0.316 164 V C 0.220 176.425 176.094 0.184 0.000 1.070 164 V CA -0.710 61.596 62.300 0.010 0.000 0.976 164 V CB 1.697 33.282 31.823 -0.397 0.000 1.038 164 V HN 0.989 nan 8.190 nan 0.000 0.446 165 G N 2.101 110.903 108.800 0.003 0.000 2.694 165 G HA2 0.789 4.748 3.960 -0.001 0.000 0.290 165 G HA3 0.789 4.748 3.960 -0.001 0.000 0.290 165 G C -1.376 173.413 174.900 -0.184 0.000 1.386 165 G CA -0.687 44.255 45.100 -0.264 0.000 0.872 165 G HN 1.020 nan 8.290 nan 0.000 0.475 166 E N -0.570 119.548 120.200 -0.136 0.000 2.433 166 E HA 0.515 4.864 4.350 -0.001 0.000 0.273 166 E C -0.993 175.695 176.600 0.147 0.000 0.950 166 E CA -1.109 55.299 56.400 0.014 0.000 0.796 166 E CB 1.852 31.596 29.700 0.074 0.000 1.330 166 E HN 0.376 nan 8.360 nan 0.000 0.455 167 F N 0.853 120.954 119.950 0.252 0.000 2.629 167 F HA 0.141 4.667 4.527 -0.000 0.000 0.369 167 F C 1.001 176.863 175.800 0.104 0.000 1.125 167 F CA -0.541 57.479 58.000 0.033 0.000 1.330 167 F CB 0.471 39.320 39.000 -0.252 0.000 1.071 167 F HN 0.481 nan 8.300 nan 0.000 0.595 168 A N 5.442 128.418 122.820 0.260 0.000 2.450 168 A HA 0.315 4.634 4.320 -0.001 0.000 0.255 168 A C -2.095 175.638 177.584 0.248 0.000 1.096 168 A CA -1.518 50.664 52.037 0.243 0.000 0.778 168 A CB -0.399 18.781 19.000 0.300 0.000 1.031 168 A HN 0.422 nan 8.150 nan 0.000 0.494 169 P HA 0.113 nan 4.420 nan 0.000 0.269 169 P C -0.834 176.589 177.300 0.205 0.000 1.209 169 P CA -0.145 63.108 63.100 0.256 0.000 0.776 169 P CB 0.543 32.398 31.700 0.258 0.000 0.876 170 N N 1.585 120.406 118.700 0.200 0.000 3.153 170 N HA 0.098 4.838 4.740 -0.001 0.000 0.208 170 N C -1.573 174.053 175.510 0.194 0.000 1.462 170 N CA -0.310 52.837 53.050 0.162 0.000 0.754 170 N CB -0.070 38.470 38.487 0.088 0.000 1.558 170 N HN 0.313 nan 8.380 nan 0.000 0.605 171 F N 1.872 121.891 119.950 0.114 0.000 2.445 171 F HA 0.336 4.862 4.527 -0.001 0.000 0.359 171 F C 0.137 176.015 175.800 0.130 0.000 1.101 171 F CA 0.454 58.542 58.000 0.147 0.000 1.177 171 F CB 0.748 39.839 39.000 0.150 0.000 1.110 171 F HN 0.032 nan 8.300 nan 0.000 0.522 172 T N 7.217 121.673 114.554 -0.163 0.000 2.934 172 T HA 0.246 4.595 4.350 -0.001 0.000 0.328 172 T C -0.301 174.367 174.700 -0.053 0.000 1.068 172 T CA -0.637 61.449 62.100 -0.024 0.000 1.018 172 T CB 0.523 69.381 68.868 -0.018 0.000 1.009 172 T HN 0.577 nan 8.240 nan 0.000 0.471 173 R N 4.170 124.726 120.500 0.093 0.000 2.272 173 R HA 0.289 4.628 4.340 -0.001 0.000 0.334 173 R C 1.023 177.353 176.300 0.051 0.000 1.117 173 R CA -0.344 55.828 56.100 0.119 0.000 0.966 173 R CB -0.084 30.241 30.300 0.042 0.000 1.049 173 R HN 0.656 nan 8.270 nan 0.000 0.477 174 L N 3.137 124.407 121.223 0.078 0.000 2.131 174 L HA -0.152 4.188 4.340 -0.001 0.000 0.210 174 L C 0.448 177.331 176.870 0.021 0.000 1.092 174 L CA 1.172 56.039 54.840 0.045 0.000 0.759 174 L CB -0.565 41.528 42.059 0.058 0.000 0.903 174 L HN 0.748 nan 8.230 nan 0.000 0.435 175 N N -3.414 115.299 118.700 0.021 0.000 3.547 175 N HA -0.048 4.691 4.740 -0.001 0.000 0.347 175 N C 0.366 175.818 175.510 -0.096 0.000 1.533 175 N CA -0.222 52.806 53.050 -0.037 0.000 0.848 175 N CB 0.272 38.752 38.487 -0.011 0.000 2.112 175 N HN -0.150 nan 8.380 nan 0.000 0.527 176 E N -0.520 119.572 120.200 -0.180 0.000 2.097 176 E HA -0.228 4.121 4.350 -0.001 0.000 0.196 176 E C 0.789 177.291 176.600 -0.163 0.000 1.000 176 E CA 2.290 58.509 56.400 -0.303 0.000 0.804 176 E CB -0.254 29.130 29.700 -0.526 0.000 0.740 176 E HN 0.667 nan 8.360 nan 0.000 0.454 177 H N -1.133 118.064 119.070 0.211 0.000 2.422 177 H HA 0.344 4.900 4.556 -0.001 0.000 0.303 177 H C 0.374 175.976 175.328 0.458 0.000 1.033 177 H CA -0.011 56.231 56.048 0.323 0.000 1.335 177 H CB 0.263 30.149 29.762 0.207 0.000 1.458 177 H HN -0.143 nan 8.280 nan 0.000 0.556 178 R N 1.589 122.354 120.500 0.442 0.000 2.459 178 R HA 0.327 4.666 4.340 -0.001 0.000 0.281 178 R C -1.198 175.385 176.300 0.472 0.000 1.050 178 R CA -0.332 56.001 56.100 0.388 0.000 1.055 178 R CB 0.957 31.365 30.300 0.180 0.000 1.045 178 R HN 0.144 nan 8.270 nan 0.000 0.495 179 F N -1.567 118.443 119.950 0.100 0.000 2.654 179 F HA 0.761 5.288 4.527 -0.001 0.000 0.308 179 F C -1.475 174.258 175.800 -0.113 0.000 1.108 179 F CA -1.590 56.396 58.000 -0.023 0.000 0.957 179 F CB 1.342 40.352 39.000 0.017 0.000 1.309 179 F HN 0.567 nan 8.300 nan 0.000 0.446 180 A N 1.328 124.047 122.820 -0.169 0.000 2.386 180 A HA 0.910 5.229 4.320 -0.001 0.000 0.311 180 A C -0.637 176.827 177.584 -0.199 0.000 1.068 180 A CA -0.381 51.542 52.037 -0.189 0.000 0.743 180 A CB 1.680 20.634 19.000 -0.077 0.000 1.258 180 A HN 1.480 nan 8.150 nan 0.000 0.429 181 T N 1.383 115.864 114.554 -0.122 0.000 2.927 181 T HA 0.560 4.909 4.350 -0.001 0.000 0.350 181 T C -3.305 171.412 174.700 0.030 0.000 1.746 181 T CA -0.684 61.398 62.100 -0.030 0.000 1.081 181 T CB 1.459 70.336 68.868 0.015 0.000 1.551 181 T HN 0.311 nan 8.240 nan 0.000 0.489 182 P HA 0.359 nan 4.420 nan 0.000 0.272 182 P C -0.606 176.760 177.300 0.110 0.000 1.230 182 P CA 0.444 63.527 63.100 -0.028 0.000 0.788 182 P CB -0.158 31.476 31.700 -0.110 0.000 0.949 183 Y N -1.704 118.730 120.300 0.224 0.000 3.929 183 Y HA -0.229 4.321 4.550 -0.000 0.000 0.225 183 Y C 1.285 177.263 175.900 0.131 0.000 1.200 183 Y CA -0.535 57.662 58.100 0.160 0.000 1.791 183 Y CB -2.295 36.246 38.460 0.135 0.000 1.561 183 Y HN 0.343 nan 8.280 nan 0.000 0.657 184 L N -0.025 121.327 121.223 0.215 0.000 2.083 184 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 184 L C 1.420 178.359 176.870 0.114 0.000 1.083 184 L CA 1.705 56.629 54.840 0.140 0.000 0.752 184 L CB -0.165 41.914 42.059 0.033 0.000 0.899 184 L HN 0.311 nan 8.230 nan 0.000 0.433 185 D N -0.161 120.325 120.400 0.143 0.000 2.277 185 D HA 0.003 4.642 4.640 -0.001 0.000 0.249 185 D C -0.167 176.243 176.300 0.183 0.000 1.134 185 D CA -0.104 53.978 54.000 0.137 0.000 0.863 185 D CB 1.233 42.146 40.800 0.189 0.000 1.143 185 D HN -0.069 nan 8.370 nan 0.000 0.458 186 D N 2.766 123.147 120.400 -0.032 0.000 2.525 186 D HA 0.082 4.722 4.640 -0.001 0.000 0.229 186 D C 0.965 177.171 176.300 -0.156 0.000 1.202 186 D CA -0.197 53.660 54.000 -0.239 0.000 0.828 186 D CB 0.179 40.474 40.800 -0.841 0.000 1.008 186 D HN 0.198 nan 8.370 nan 0.000 0.493 187 R N 0.116 120.607 120.500 -0.015 0.000 2.148 187 R HA -0.019 4.320 4.340 -0.001 0.000 0.227 187 R C 1.714 178.068 176.300 0.090 0.000 1.103 187 R CA 0.286 56.406 56.100 0.034 0.000 0.983 187 R CB -0.389 29.966 30.300 0.093 0.000 0.874 187 R HN 0.323 nan 8.270 nan 0.000 0.451 188 I N 0.193 120.824 120.570 0.102 0.000 2.353 188 I HA -0.212 3.957 4.170 -0.001 0.000 0.248 188 I C 1.796 178.001 176.117 0.147 0.000 1.119 188 I CA 1.085 62.479 61.300 0.157 0.000 1.417 188 I CB -0.207 37.883 38.000 0.149 0.000 1.078 188 I HN 0.036 nan 8.210 nan 0.000 0.421 189 C N -0.342 118.988 119.300 0.048 0.000 2.457 189 C HA -0.031 4.429 4.460 -0.001 0.000 0.278 189 C C 2.633 177.617 174.990 -0.010 0.000 1.309 189 C CA 0.500 59.521 59.018 0.005 0.000 1.735 189 C CB -1.130 26.584 27.740 -0.043 0.000 1.992 189 C HN 0.596 nan 8.230 nan 0.000 0.493 190 L N 0.449 121.664 121.223 -0.012 0.000 2.017 190 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 190 L C 2.342 179.230 176.870 0.030 0.000 1.073 190 L CA 2.033 56.866 54.840 -0.011 0.000 0.745 190 L CB -1.248 40.800 42.059 -0.020 0.000 0.894 190 L HN 0.490 nan 8.230 nan 0.000 0.432 191 Y N 0.614 120.895 120.300 -0.031 0.000 2.030 191 Y HA -0.355 4.194 4.550 -0.001 0.000 0.274 191 Y C 2.442 178.317 175.900 -0.042 0.000 1.153 191 Y CA 2.382 60.464 58.100 -0.031 0.000 1.115 191 Y CB -1.067 37.377 38.460 -0.026 0.000 0.969 191 Y HN 0.258 nan 8.280 nan 0.000 0.488 192 A N 0.958 123.685 122.820 -0.155 0.000 1.903 192 A HA -0.334 3.986 4.320 -0.001 0.000 0.219 192 A C 2.557 179.985 177.584 -0.261 0.000 1.191 192 A CA 2.524 54.402 52.037 -0.265 0.000 0.638 192 A CB -1.143 17.827 19.000 -0.051 0.000 0.823 192 A HN 0.761 nan 8.150 nan 0.000 0.451 193 M N -0.643 118.858 119.600 -0.166 0.000 2.086 193 M HA -0.109 4.370 4.480 -0.001 0.000 0.261 193 M C 2.046 178.242 176.300 -0.174 0.000 1.067 193 M CA 1.934 57.144 55.300 -0.151 0.000 1.116 193 M CB -0.307 32.230 32.600 -0.105 0.000 1.348 193 M HN 0.441 nan 8.290 nan 0.000 0.407 194 I N 0.207 120.679 120.570 -0.162 0.000 2.163 194 I HA -0.307 3.862 4.170 -0.001 0.000 0.243 194 I C 2.372 178.382 176.117 -0.178 0.000 1.085 194 I CA 1.543 62.764 61.300 -0.131 0.000 1.347 194 I CB -0.522 37.429 38.000 -0.083 0.000 1.044 194 I HN 0.388 nan 8.210 nan 0.000 0.408 195 E N 1.296 121.298 120.200 -0.330 0.000 2.038 195 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 195 E C 2.127 178.604 176.600 -0.205 0.000 1.000 195 E CA 1.865 58.064 56.400 -0.334 0.000 0.803 195 E CB -0.285 29.041 29.700 -0.622 0.000 0.750 195 E HN 0.421 nan 8.360 nan 0.000 0.448 196 A N 0.480 123.175 122.820 -0.209 0.000 2.019 196 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 196 A C 2.357 179.859 177.584 -0.138 0.000 1.164 196 A CA 2.036 53.981 52.037 -0.155 0.000 0.644 196 A CB -0.839 18.064 19.000 -0.160 0.000 0.805 196 A HN 0.362 nan 8.150 nan 0.000 0.449 197 A N -0.011 122.716 122.820 -0.156 0.000 1.873 197 A HA -0.132 4.187 4.320 -0.001 0.000 0.215 197 A C 2.212 179.806 177.584 0.017 0.000 1.186 197 A CA 1.411 53.353 52.037 -0.158 0.000 0.616 197 A CB -0.439 18.464 19.000 -0.160 0.000 0.823 197 A HN 0.539 nan 8.150 nan 0.000 0.442 198 R N -0.282 120.226 120.500 0.013 0.000 2.120 198 R HA -0.114 4.225 4.340 -0.001 0.000 0.234 198 R C 1.351 177.675 176.300 0.039 0.000 1.123 198 R CA 1.511 57.639 56.100 0.046 0.000 0.975 198 R CB -0.201 30.102 30.300 0.006 0.000 0.866 198 R HN 0.681 nan 8.270 nan 0.000 0.446 199 Q N 0.526 120.327 119.800 0.003 0.000 2.212 199 Q HA 0.124 4.464 4.340 -0.001 0.000 0.213 199 Q C -0.606 175.408 176.000 0.023 0.000 0.874 199 Q CA -0.341 55.467 55.803 0.009 0.000 0.965 199 Q CB 0.440 29.168 28.738 -0.017 0.000 1.074 199 Q HN 0.071 nan 8.270 nan 0.000 0.473 200 L N 1.058 122.309 121.223 0.047 0.000 2.360 200 L HA 0.287 4.627 4.340 -0.001 0.000 0.276 200 L C 0.746 177.690 176.870 0.123 0.000 1.121 200 L CA 0.414 55.295 54.840 0.068 0.000 0.845 200 L CB 0.677 42.772 42.059 0.059 0.000 1.143 200 L HN 0.117 nan 8.230 nan 0.000 0.452 201 G N 3.431 112.299 108.800 0.113 0.000 3.229 201 G HA2 0.097 4.056 3.960 -0.001 0.000 0.165 201 G HA3 0.097 4.056 3.960 -0.001 0.000 0.165 201 G C -0.563 174.415 174.900 0.130 0.000 1.753 201 G CA -0.390 44.773 45.100 0.106 0.000 1.054 201 G HN 0.593 nan 8.290 nan 0.000 0.544 202 D N 0.698 121.149 120.400 0.086 0.000 2.210 202 D HA 0.464 5.104 4.640 -0.001 0.000 0.249 202 D C -0.675 175.679 176.300 0.089 0.000 1.078 202 D CA 0.205 54.220 54.000 0.024 0.000 0.875 202 D CB 1.397 42.197 40.800 0.000 0.000 1.175 202 D HN 0.558 nan 8.370 nan 0.000 0.440 203 H N -2.154 116.951 119.070 0.059 0.000 2.771 203 H HA 0.308 4.863 4.556 -0.001 0.000 0.361 203 H C 0.267 175.630 175.328 0.059 0.000 1.108 203 H CA -0.826 55.259 56.048 0.062 0.000 1.201 203 H CB 1.508 31.307 29.762 0.062 0.000 1.681 203 H HN 0.297 nan 8.280 nan 0.000 0.534 204 E N 2.619 122.908 120.200 0.149 0.000 2.170 204 E HA 0.140 4.489 4.350 -0.001 0.000 0.191 204 E C 0.448 177.151 176.600 0.171 0.000 0.981 204 E CA 0.396 56.857 56.400 0.102 0.000 0.830 204 E CB 0.143 29.892 29.700 0.081 0.000 0.775 204 E HN 0.735 nan 8.360 nan 0.000 0.470 205 A N 1.516 124.476 122.820 0.232 0.000 2.407 205 A HA 0.046 4.365 4.320 -0.001 0.000 0.248 205 A C -0.380 177.375 177.584 0.284 0.000 1.082 205 A CA -0.155 52.004 52.037 0.203 0.000 0.785 205 A CB 0.515 19.592 19.000 0.128 0.000 1.020 205 A HN 0.221 nan 8.150 nan 0.000 0.489 206 D N 1.517 122.053 120.400 0.227 0.000 2.339 206 D HA 0.410 5.049 4.640 -0.001 0.000 0.241 206 D C -0.473 175.989 176.300 0.270 0.000 1.183 206 D CA 0.182 54.359 54.000 0.296 0.000 0.859 206 D CB 0.039 41.029 40.800 0.316 0.000 1.067 206 D HN 0.347 nan 8.370 nan 0.000 0.484 207 I N 3.970 124.656 120.570 0.193 0.000 2.359 207 I HA 0.243 4.413 4.170 -0.001 0.000 0.294 207 I C -0.738 175.467 176.117 0.147 0.000 0.987 207 I CA -0.892 60.452 61.300 0.072 0.000 1.225 207 I CB 1.015 38.838 38.000 -0.295 0.000 1.366 207 I HN 0.328 nan 8.210 nan 0.000 0.466 208 Y N 6.320 126.633 120.300 0.022 0.000 2.331 208 Y HA 0.529 5.079 4.550 -0.001 0.000 0.334 208 Y C -0.130 175.749 175.900 -0.035 0.000 0.960 208 Y CA -0.543 57.581 58.100 0.040 0.000 1.130 208 Y CB 1.639 40.080 38.460 -0.031 0.000 1.164 208 Y HN 0.340 nan 8.280 nan 0.000 0.458 209 I N 4.967 125.589 120.570 0.085 0.000 2.339 209 I HA 0.437 4.607 4.170 -0.001 0.000 0.290 209 I C -0.889 175.269 176.117 0.068 0.000 0.994 209 I CA -0.908 60.390 61.300 -0.003 0.000 1.191 209 I CB 1.135 39.060 38.000 -0.124 0.000 1.343 209 I HN 0.223 nan 8.210 nan 0.000 0.458 210 V N 4.763 124.706 119.914 0.047 0.000 2.513 210 V HA 0.556 4.675 4.120 -0.001 0.000 0.299 210 V C 0.537 176.653 176.094 0.035 0.000 1.035 210 V CA -0.633 61.701 62.300 0.055 0.000 0.889 210 V CB 1.752 33.607 31.823 0.053 0.000 0.988 210 V HN 0.884 nan 8.190 nan 0.000 0.440 211 G N 2.390 111.214 108.800 0.041 0.000 2.800 211 G HA2 0.477 4.436 3.960 -0.001 0.000 0.340 211 G HA3 0.477 4.436 3.960 -0.001 0.000 0.340 211 G C 0.201 175.127 174.900 0.043 0.000 1.089 211 G CA -0.185 44.936 45.100 0.034 0.000 1.144 211 G HN 0.842 nan 8.290 nan 0.000 0.461 212 S N 0.519 116.253 115.700 0.056 0.000 2.585 212 S HA 0.626 5.096 4.470 -0.001 0.000 0.273 212 S C 0.588 175.229 174.600 0.069 0.000 1.339 212 S CA -0.235 58.002 58.200 0.060 0.000 1.028 212 S CB 1.729 64.970 63.200 0.068 0.000 0.906 212 S HN 1.250 nan 8.310 nan 0.000 0.528 213 V N -0.445 119.491 119.914 0.037 0.000 3.177 213 V HA 0.557 4.676 4.120 -0.001 0.000 0.319 213 V C 0.240 176.330 176.094 -0.006 0.000 1.125 213 V CA -1.187 61.125 62.300 0.020 0.000 1.029 213 V CB 0.455 32.278 31.823 0.000 0.000 1.119 213 V HN 0.995 nan 8.190 nan 0.000 0.452 214 Q N -0.443 119.341 119.800 -0.026 0.000 2.408 214 Q HA -0.262 4.078 4.340 -0.001 0.000 0.290 214 Q C 1.182 177.133 176.000 -0.081 0.000 1.221 214 Q CA 1.131 56.903 55.803 -0.051 0.000 0.895 214 Q CB -0.864 27.846 28.738 -0.047 0.000 1.241 214 Q HN 0.920 nan 8.270 nan 0.000 0.494 215 E N 1.000 121.120 120.200 -0.133 0.000 2.158 215 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 215 E C 1.168 177.614 176.600 -0.256 0.000 0.982 215 E CA 0.790 57.064 56.400 -0.210 0.000 0.823 215 E CB 0.311 29.814 29.700 -0.327 0.000 0.766 215 E HN 0.422 nan 8.360 nan 0.000 0.468 216 E N 0.360 120.390 120.200 -0.284 0.000 2.347 216 E HA -0.070 4.280 4.350 -0.001 0.000 0.196 216 E C 1.373 177.918 176.600 -0.092 0.000 1.008 216 E CA 0.753 57.043 56.400 -0.184 0.000 0.852 216 E CB 0.399 30.007 29.700 -0.154 0.000 0.783 216 E HN 0.201 nan 8.360 nan 0.000 0.505 217 V N -3.363 116.502 119.914 -0.081 0.000 2.843 217 V HA 0.657 4.777 4.120 -0.001 0.000 0.366 217 V C 0.621 176.691 176.094 -0.041 0.000 1.283 217 V CA 0.043 62.314 62.300 -0.049 0.000 1.303 217 V CB 0.183 31.980 31.823 -0.042 0.000 1.418 217 V HN 0.115 nan 8.190 nan 0.000 0.598 218 G N 1.014 109.790 108.800 -0.041 0.000 2.155 218 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.135 218 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.135 218 G C 0.149 175.030 174.900 -0.031 0.000 1.023 218 G CA -0.330 44.753 45.100 -0.029 0.000 0.688 218 G HN 1.175 nan 8.290 nan 0.000 0.499 219 L N -1.749 119.447 121.223 -0.044 0.000 3.905 219 L HA -0.339 4.000 4.340 -0.001 0.000 0.437 219 L C 2.345 179.199 176.870 -0.025 0.000 1.152 219 L CA 1.468 56.287 54.840 -0.035 0.000 0.935 219 L CB -1.209 40.840 42.059 -0.017 0.000 1.841 219 L HN 0.554 nan 8.230 nan 0.000 0.998 220 R N 0.184 120.664 120.500 -0.033 0.000 2.115 220 R HA -0.079 4.260 4.340 -0.001 0.000 0.230 220 R C 2.286 178.571 176.300 -0.026 0.000 1.111 220 R CA 1.394 57.475 56.100 -0.031 0.000 0.976 220 R CB -0.272 30.005 30.300 -0.038 0.000 0.870 220 R HN 0.609 nan 8.270 nan 0.000 0.445 221 G N 0.684 109.471 108.800 -0.021 0.000 2.394 221 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.215 221 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.215 221 G C 1.554 176.455 174.900 0.001 0.000 1.165 221 G CA 0.567 45.661 45.100 -0.010 0.000 0.784 221 G HN 0.370 nan 8.290 nan 0.000 0.535 222 A N 0.885 123.708 122.820 0.006 0.000 1.933 222 A HA -0.016 4.303 4.320 -0.001 0.000 0.218 222 A C 2.269 179.859 177.584 0.010 0.000 1.175 222 A CA 1.867 53.911 52.037 0.011 0.000 0.628 222 A CB -0.479 18.529 19.000 0.013 0.000 0.814 222 A HN 0.383 nan 8.150 nan 0.000 0.444 223 R N -0.281 120.223 120.500 0.007 0.000 2.103 223 R HA -0.157 4.182 4.340 -0.001 0.000 0.234 223 R C 1.947 178.267 176.300 0.035 0.000 1.132 223 R CA 2.348 58.458 56.100 0.016 0.000 0.925 223 R CB -0.725 29.574 30.300 -0.001 0.000 0.842 223 R HN 0.245 nan 8.270 nan 0.000 0.430 224 V N 1.168 121.086 119.914 0.008 0.000 2.255 224 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 224 V C 2.572 178.693 176.094 0.046 0.000 1.051 224 V CA 2.106 64.410 62.300 0.008 0.000 1.018 224 V CB -0.904 30.904 31.823 -0.026 0.000 0.641 224 V HN 0.660 nan 8.190 nan 0.000 0.445 225 A N 0.537 123.372 122.820 0.024 0.000 1.940 225 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 225 A C 2.482 180.064 177.584 -0.003 0.000 1.176 225 A CA 2.488 54.535 52.037 0.016 0.000 0.631 225 A CB -0.715 18.294 19.000 0.016 0.000 0.814 225 A HN 0.717 nan 8.150 nan 0.000 0.446 226 S N -2.129 113.574 115.700 0.005 0.000 2.436 226 S HA -0.138 4.332 4.470 -0.001 0.000 0.228 226 S C 1.863 176.449 174.600 -0.023 0.000 1.014 226 S CA 1.094 59.275 58.200 -0.033 0.000 0.950 226 S CB -0.712 62.472 63.200 -0.027 0.000 0.784 226 S HN 0.602 nan 8.310 nan 0.000 0.504 227 Y N 2.567 122.821 120.300 -0.076 0.000 2.293 227 Y HA 0.164 4.713 4.550 -0.001 0.000 0.291 227 Y C 2.516 178.366 175.900 -0.084 0.000 1.137 227 Y CA 0.644 58.702 58.100 -0.071 0.000 1.202 227 Y CB -0.712 37.716 38.460 -0.052 0.000 0.990 227 Y HN 0.342 nan 8.280 nan 0.000 0.537 228 A N -0.033 122.859 122.820 0.119 0.000 1.898 228 A HA -0.055 4.264 4.320 -0.001 0.000 0.214 228 A C 2.216 179.724 177.584 -0.127 0.000 1.183 228 A CA 1.588 53.645 52.037 0.033 0.000 0.622 228 A CB -0.860 18.164 19.000 0.041 0.000 0.824 228 A HN 0.496 nan 8.150 nan 0.000 0.444 229 I N -1.012 119.433 120.570 -0.209 0.000 2.286 229 I HA -0.166 4.003 4.170 -0.001 0.000 0.245 229 I C 0.821 176.711 176.117 -0.378 0.000 1.104 229 I CA 0.975 62.011 61.300 -0.441 0.000 1.397 229 I CB -0.434 37.249 38.000 -0.527 0.000 1.072 229 I HN 0.500 nan 8.210 nan 0.000 0.417 230 N N 0.838 119.371 118.700 -0.278 0.000 2.641 230 N HA -0.116 4.623 4.740 -0.001 0.000 0.267 230 N C -2.392 172.983 175.510 -0.226 0.000 1.087 230 N CA 0.039 52.939 53.050 -0.250 0.000 0.731 230 N CB -0.542 37.791 38.487 -0.257 0.000 0.886 230 N HN 0.213 nan 8.380 nan 0.000 0.547 231 P HA 0.198 nan 4.420 nan 0.000 0.282 231 P C -0.212 177.000 177.300 -0.146 0.000 1.259 231 P CA -0.257 62.738 63.100 -0.175 0.000 0.826 231 P CB 0.957 32.555 31.700 -0.170 0.000 1.064 232 E N -0.180 119.941 120.200 -0.132 0.000 2.216 232 E HA 0.106 4.455 4.350 -0.001 0.000 0.192 232 E C 0.089 176.525 176.600 -0.274 0.000 0.973 232 E CA 0.455 56.768 56.400 -0.145 0.000 0.851 232 E CB 0.226 29.882 29.700 -0.074 0.000 0.804 232 E HN 0.178 nan 8.360 nan 0.000 0.477 233 V N 0.666 120.415 119.914 -0.274 0.000 2.604 233 V HA 0.653 4.772 4.120 -0.001 0.000 0.305 233 V C -0.001 175.971 176.094 -0.203 0.000 1.043 233 V CA -0.868 61.219 62.300 -0.355 0.000 0.888 233 V CB 1.859 33.447 31.823 -0.392 0.000 0.995 233 V HN 0.178 nan 8.190 nan 0.000 0.429 234 G N 3.713 112.405 108.800 -0.179 0.000 2.638 234 G HA2 0.809 4.769 3.960 -0.001 0.000 0.302 234 G HA3 0.809 4.769 3.960 -0.001 0.000 0.302 234 G C -1.504 173.346 174.900 -0.083 0.000 1.365 234 G CA -0.471 44.562 45.100 -0.111 0.000 0.987 234 G HN 0.572 nan 8.290 nan 0.000 0.495 235 I N 1.065 121.600 120.570 -0.058 0.000 2.569 235 I HA 0.546 4.715 4.170 -0.001 0.000 0.290 235 I C 0.071 176.170 176.117 -0.029 0.000 1.088 235 I CA -1.031 60.246 61.300 -0.039 0.000 1.047 235 I CB 2.388 40.366 38.000 -0.036 0.000 1.237 235 I HN 0.613 nan 8.210 nan 0.000 0.421 236 A N 7.554 130.364 122.820 -0.017 0.000 2.276 236 A HA 0.762 5.081 4.320 -0.001 0.000 0.316 236 A C -0.449 177.130 177.584 -0.007 0.000 1.229 236 A CA -0.479 51.555 52.037 -0.004 0.000 0.851 236 A CB 0.661 19.667 19.000 0.010 0.000 1.165 236 A HN 0.753 nan 8.150 nan 0.000 0.513 237 M N 3.132 122.724 119.600 -0.013 0.000 2.103 237 M HA 0.258 4.737 4.480 -0.001 0.000 0.350 237 M C -0.895 175.393 176.300 -0.020 0.000 1.100 237 M CA -0.174 55.112 55.300 -0.024 0.000 1.042 237 M CB 0.638 33.213 32.600 -0.041 0.000 1.368 237 M HN 0.860 nan 8.290 nan 0.000 0.404 238 D N 1.439 121.833 120.400 -0.010 0.000 2.687 238 D HA 0.670 5.309 4.640 -0.001 0.000 0.264 238 D C -1.119 175.163 176.300 -0.029 0.000 1.091 238 D CA -0.432 53.565 54.000 -0.004 0.000 1.123 238 D CB 2.047 42.872 40.800 0.042 0.000 1.407 238 D HN 0.282 nan 8.370 nan 0.000 0.591 239 V N -1.875 118.012 119.914 -0.045 0.000 2.834 239 V HA 0.861 4.980 4.120 -0.001 0.000 0.313 239 V C -0.045 175.952 176.094 -0.163 0.000 1.060 239 V CA -0.329 61.916 62.300 -0.093 0.000 0.989 239 V CB 1.344 33.105 31.823 -0.102 0.000 1.041 239 V HN 0.533 nan 8.190 nan 0.000 0.459 240 T N 1.707 116.151 114.554 -0.183 0.000 2.887 240 T HA 0.701 5.050 4.350 -0.001 0.000 0.292 240 T C -0.916 173.619 174.700 -0.275 0.000 1.087 240 T CA -0.528 61.438 62.100 -0.224 0.000 1.009 240 T CB 1.220 70.061 68.868 -0.045 0.000 1.203 240 T HN 0.521 nan 8.240 nan 0.000 0.518 241 F N 1.811 121.726 119.950 -0.058 0.000 2.484 241 F HA 0.585 5.112 4.527 -0.001 0.000 0.360 241 F C 0.973 176.724 175.800 -0.082 0.000 1.101 241 F CA -0.447 57.506 58.000 -0.078 0.000 1.251 241 F CB 0.560 39.521 39.000 -0.065 0.000 1.132 241 F HN 0.605 nan 8.300 nan 0.000 0.570 242 A N 3.147 125.999 122.820 0.054 0.000 2.330 242 A HA 0.477 4.796 4.320 -0.001 0.000 0.329 242 A C -0.315 177.255 177.584 -0.022 0.000 1.135 242 A CA -1.031 50.997 52.037 -0.015 0.000 0.817 242 A CB 1.059 20.008 19.000 -0.086 0.000 1.269 242 A HN 0.600 nan 8.150 nan 0.000 0.469 243 K N 1.021 121.404 120.400 -0.028 0.000 2.484 243 K HA 0.082 4.402 4.320 -0.001 0.000 0.280 243 K C -0.149 176.414 176.600 -0.061 0.000 1.013 243 K CA 0.693 56.961 56.287 -0.031 0.000 1.029 243 K CB 0.060 32.545 32.500 -0.025 0.000 0.902 243 K HN 0.932 nan 8.250 nan 0.000 0.481 244 Q N 2.854 122.624 119.800 -0.050 0.000 2.648 244 Q HA 0.539 4.878 4.340 -0.001 0.000 0.300 244 Q C -2.845 173.141 176.000 -0.022 0.000 0.954 244 Q CA -2.176 53.595 55.803 -0.053 0.000 0.757 244 Q CB 1.292 29.965 28.738 -0.110 0.000 1.482 244 Q HN 0.218 nan 8.270 nan 0.000 0.437 245 P HA -0.005 nan 4.420 nan 0.000 0.266 245 P C -1.049 176.173 177.300 -0.131 0.000 1.195 245 P CA 0.620 63.609 63.100 -0.185 0.000 0.768 245 P CB 0.109 31.646 31.700 -0.272 0.000 0.838 246 H N 0.329 119.417 119.070 0.031 0.000 2.958 246 H HA -0.152 4.403 4.556 -0.001 0.000 0.274 246 H C 0.656 175.988 175.328 0.006 0.000 1.184 246 H CA 1.206 57.265 56.048 0.018 0.000 1.143 246 H CB -2.067 27.709 29.762 0.023 0.000 1.297 246 H HN 0.591 nan 8.280 nan 0.000 0.356 247 D N 0.570 121.016 120.400 0.076 0.000 2.348 247 D HA 0.049 4.688 4.640 -0.001 0.000 0.211 247 D C 1.040 177.345 176.300 0.008 0.000 0.998 247 D CA 0.562 54.577 54.000 0.025 0.000 0.873 247 D CB 0.154 40.952 40.800 -0.004 0.000 0.925 247 D HN 0.449 nan 8.370 nan 0.000 0.524 248 K N -0.022 120.394 120.400 0.026 0.000 3.129 248 K HA -0.186 4.134 4.320 -0.001 0.000 0.273 248 K C 0.925 177.525 176.600 -0.001 0.000 1.123 248 K CA 0.521 56.817 56.287 0.015 0.000 0.800 248 K CB -1.849 30.656 32.500 0.008 0.000 1.238 248 K HN 0.489 nan 8.250 nan 0.000 0.492 249 G N -0.087 108.710 108.800 -0.004 0.000 2.180 249 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.263 249 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.263 249 G C 0.621 175.511 174.900 -0.016 0.000 0.989 249 G CA 1.061 46.156 45.100 -0.009 0.000 0.692 249 G HN 0.563 nan 8.290 nan 0.000 0.526 250 K N -0.772 119.612 120.400 -0.026 0.000 2.305 250 K HA 0.254 4.573 4.320 -0.001 0.000 0.199 250 K C 1.091 177.665 176.600 -0.045 0.000 1.047 250 K CA 0.420 56.683 56.287 -0.040 0.000 0.976 250 K CB 0.318 32.783 32.500 -0.060 0.000 0.765 250 K HN 0.509 nan 8.250 nan 0.000 0.474 251 I N 1.459 122.005 120.570 -0.039 0.000 2.315 251 I HA -0.013 4.156 4.170 -0.001 0.000 0.291 251 I C 1.268 177.383 176.117 -0.003 0.000 1.006 251 I CA -0.432 60.856 61.300 -0.021 0.000 1.265 251 I CB 1.693 39.687 38.000 -0.010 0.000 1.387 251 I HN -0.187 nan 8.210 nan 0.000 0.475 252 V N 6.898 126.816 119.914 0.007 0.000 2.255 252 V HA -0.036 4.083 4.120 -0.001 0.000 0.243 252 V C -1.548 174.550 176.094 0.007 0.000 1.038 252 V CA 0.888 63.191 62.300 0.006 0.000 1.008 252 V CB -1.496 30.332 31.823 0.009 0.000 0.645 252 V HN 0.637 nan 8.190 nan 0.000 0.449 253 P HA 0.087 nan 4.420 nan 0.000 0.266 253 P C -0.405 176.892 177.300 -0.005 0.000 1.193 253 P CA 0.704 63.809 63.100 0.008 0.000 0.770 253 P CB 0.309 32.019 31.700 0.017 0.000 0.836 254 E N 1.171 121.363 120.200 -0.013 0.000 2.293 254 E HA 0.335 4.684 4.350 -0.001 0.000 0.270 254 E C -0.464 176.119 176.600 -0.029 0.000 0.879 254 E CA -0.899 55.487 56.400 -0.023 0.000 0.756 254 E CB 1.519 31.209 29.700 -0.017 0.000 1.208 254 E HN 0.309 nan 8.360 nan 0.000 0.428 255 L N 1.258 122.457 121.223 -0.041 0.000 2.483 255 L HA 0.118 4.458 4.340 -0.001 0.000 0.276 255 L C 1.470 178.326 176.870 -0.023 0.000 1.213 255 L CA 1.084 55.901 54.840 -0.040 0.000 0.843 255 L CB 0.068 42.095 42.059 -0.053 0.000 1.107 255 L HN 1.057 nan 8.230 nan 0.000 0.487 256 G N 1.651 110.440 108.800 -0.018 0.000 2.234 256 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.260 256 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.260 256 G C 0.886 175.769 174.900 -0.028 0.000 0.987 256 G CA 0.325 45.409 45.100 -0.026 0.000 0.625 256 G HN 0.660 nan 8.290 nan 0.000 0.532 257 K N 1.015 121.402 120.400 -0.021 0.000 2.469 257 K HA 0.458 4.778 4.320 -0.001 0.000 0.201 257 K C 1.236 177.827 176.600 -0.015 0.000 1.028 257 K CA 0.528 56.805 56.287 -0.017 0.000 1.170 257 K CB 0.150 32.642 32.500 -0.014 0.000 0.874 257 K HN 1.441 nan 8.250 nan 0.000 0.507 258 G N 2.492 111.283 108.800 -0.015 0.000 2.712 258 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.683 258 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.683 258 G C -2.988 171.905 174.900 -0.013 0.000 1.320 258 G CA -1.187 43.905 45.100 -0.013 0.000 0.847 258 G HN -0.056 nan 8.290 nan 0.000 0.553 259 P HA 0.432 nan 4.420 nan 0.000 0.270 259 P C 0.328 177.618 177.300 -0.016 0.000 1.223 259 P CA 0.521 63.610 63.100 -0.018 0.000 0.785 259 P CB 1.154 32.839 31.700 -0.025 0.000 0.923 260 V N -0.880 119.025 119.914 -0.015 0.000 2.769 260 V HA 0.732 4.852 4.120 -0.001 0.000 0.312 260 V C -0.270 175.820 176.094 -0.006 0.000 1.061 260 V CA -1.032 61.264 62.300 -0.008 0.000 0.931 260 V CB 1.879 33.700 31.823 -0.003 0.000 1.010 260 V HN 0.420 nan 8.190 nan 0.000 0.433 261 M N 2.907 122.506 119.600 -0.001 0.000 2.213 261 M HA 0.463 4.943 4.480 -0.001 0.000 0.286 261 M C -1.465 174.842 176.300 0.012 0.000 1.008 261 M CA -0.515 54.787 55.300 0.004 0.000 0.937 261 M CB 2.142 34.743 32.600 0.001 0.000 1.600 261 M HN 0.801 nan 8.290 nan 0.000 0.450 262 D N 2.309 122.719 120.400 0.016 0.000 2.371 262 D HA 0.453 5.092 4.640 -0.001 0.000 0.242 262 D C -0.208 176.105 176.300 0.022 0.000 1.218 262 D CA -0.144 53.869 54.000 0.021 0.000 0.945 262 D CB 1.108 41.923 40.800 0.025 0.000 1.137 262 D HN 0.399 nan 8.370 nan 0.000 0.464 263 V N -3.596 116.332 119.914 0.023 0.000 2.841 263 V HA 0.950 5.070 4.120 -0.001 0.000 0.310 263 V C 0.043 176.150 176.094 0.022 0.000 1.090 263 V CA -0.242 62.072 62.300 0.024 0.000 0.930 263 V CB 1.409 33.245 31.823 0.022 0.000 1.014 263 V HN 0.908 nan 8.190 nan 0.000 0.425 264 G N 3.492 112.306 108.800 0.023 0.000 2.356 264 G HA2 0.369 4.329 3.960 -0.001 0.000 0.288 264 G HA3 0.369 4.329 3.960 -0.001 0.000 0.288 264 G C -2.480 172.432 174.900 0.020 0.000 1.302 264 G CA 0.185 45.297 45.100 0.020 0.000 0.887 264 G HN 0.666 nan 8.290 nan 0.000 0.521 265 P HA -0.178 nan 4.420 nan 0.000 0.217 265 P C 1.092 178.401 177.300 0.016 0.000 1.162 265 P CA 2.059 65.169 63.100 0.016 0.000 0.901 265 P CB -0.187 31.522 31.700 0.015 0.000 0.793 266 N N -0.278 118.431 118.700 0.015 0.000 2.362 266 N HA 0.014 4.754 4.740 -0.001 0.000 0.211 266 N C -0.219 175.297 175.510 0.011 0.000 1.170 266 N CA 0.042 53.099 53.050 0.011 0.000 0.828 266 N CB -0.259 38.234 38.487 0.010 0.000 1.034 266 N HN 0.109 nan 8.380 nan 0.000 0.475 267 I N 1.588 122.169 120.570 0.017 0.000 2.359 267 I HA 0.167 4.336 4.170 -0.001 0.000 0.284 267 I C 0.030 176.165 176.117 0.031 0.000 1.018 267 I CA -0.994 60.319 61.300 0.021 0.000 1.173 267 I CB 0.445 38.460 38.000 0.026 0.000 1.326 267 I HN 0.015 nan 8.210 nan 0.000 0.462 268 N N 10.056 128.775 118.700 0.031 0.000 2.411 268 N HA 0.039 4.778 4.740 -0.001 0.000 0.265 268 N C -1.226 174.334 175.510 0.084 0.000 1.266 268 N CA -0.650 52.434 53.050 0.056 0.000 0.889 268 N CB 0.945 39.464 38.487 0.054 0.000 1.069 268 N HN 0.352 nan 8.380 nan 0.000 0.476 269 P HA -0.239 nan 4.420 nan 0.000 0.215 269 P C 0.559 177.923 177.300 0.106 0.000 1.157 269 P CA 1.503 64.650 63.100 0.078 0.000 0.874 269 P CB 0.235 31.970 31.700 0.059 0.000 0.790 270 K N -0.332 120.145 120.400 0.129 0.000 2.032 270 K HA -0.137 4.183 4.320 -0.001 0.000 0.209 270 K C 2.297 179.032 176.600 0.225 0.000 1.048 270 K CA 0.832 57.203 56.287 0.140 0.000 0.927 270 K CB -1.563 31.002 32.500 0.108 0.000 0.712 270 K HN 0.153 nan 8.250 nan 0.000 0.441 271 L N 1.522 122.928 121.223 0.305 0.000 2.012 271 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 271 L C 2.510 179.537 176.870 0.261 0.000 1.073 271 L CA 1.701 56.731 54.840 0.316 0.000 0.748 271 L CB -0.474 41.691 42.059 0.176 0.000 0.891 271 L HN 0.024 nan 8.230 nan 0.000 0.431 272 R N -0.095 120.504 120.500 0.166 0.000 2.120 272 R HA -0.039 4.300 4.340 -0.001 0.000 0.234 272 R C 2.095 178.463 176.300 0.114 0.000 1.123 272 R CA 1.543 57.713 56.100 0.117 0.000 0.975 272 R CB -0.795 29.551 30.300 0.076 0.000 0.866 272 R HN 0.484 nan 8.270 nan 0.000 0.446 273 A N -0.488 122.412 122.820 0.133 0.000 1.930 273 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 273 A C 2.153 179.825 177.584 0.146 0.000 1.175 273 A CA 1.190 53.294 52.037 0.112 0.000 0.627 273 A CB -0.807 18.254 19.000 0.102 0.000 0.815 273 A HN 0.497 nan 8.150 nan 0.000 0.443 274 F N 1.053 121.034 119.950 0.052 0.000 2.046 274 F HA -0.160 4.367 4.527 -0.001 0.000 0.297 274 F C 2.560 178.387 175.800 0.046 0.000 1.123 274 F CA 1.725 59.758 58.000 0.055 0.000 1.199 274 F CB -0.295 38.757 39.000 0.086 0.000 0.972 274 F HN 0.263 nan 8.300 nan 0.000 0.474 275 A N -0.171 122.609 122.820 -0.067 0.000 1.986 275 A HA -0.271 4.049 4.320 -0.001 0.000 0.220 275 A C 1.916 179.405 177.584 -0.158 0.000 1.171 275 A CA 2.145 54.068 52.037 -0.190 0.000 0.640 275 A CB -1.107 17.875 19.000 -0.030 0.000 0.811 275 A HN 0.531 nan 8.150 nan 0.000 0.451 276 D N -0.566 119.793 120.400 -0.068 0.000 2.178 276 D HA -0.108 4.532 4.640 -0.001 0.000 0.201 276 D C 1.996 178.258 176.300 -0.064 0.000 0.980 276 D CA 1.303 55.277 54.000 -0.043 0.000 0.842 276 D CB -0.150 40.649 40.800 -0.002 0.000 0.948 276 D HN 0.684 nan 8.370 nan 0.000 0.472 277 E N -0.258 119.881 120.200 -0.100 0.000 2.051 277 E HA -0.069 4.281 4.350 -0.001 0.000 0.189 277 E C 2.314 178.840 176.600 -0.122 0.000 0.979 277 E CA 0.405 56.752 56.400 -0.089 0.000 0.803 277 E CB 0.216 29.880 29.700 -0.059 0.000 0.761 277 E HN 0.058 nan 8.360 nan 0.000 0.451 278 V N 1.757 121.496 119.914 -0.291 0.000 2.343 278 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 278 V C 2.319 178.390 176.094 -0.039 0.000 1.051 278 V CA 1.808 63.982 62.300 -0.210 0.000 1.036 278 V CB -0.830 30.701 31.823 -0.487 0.000 0.654 278 V HN 0.299 nan 8.190 nan 0.000 0.451 279 A N 0.381 123.144 122.820 -0.095 0.000 1.834 279 A HA -0.299 4.021 4.320 -0.001 0.000 0.216 279 A C 2.262 179.863 177.584 0.028 0.000 1.203 279 A CA 2.391 54.407 52.037 -0.036 0.000 0.621 279 A CB -0.630 18.341 19.000 -0.049 0.000 0.841 279 A HN 0.517 nan 8.150 nan 0.000 0.446 280 K N -0.265 120.139 120.400 0.008 0.000 2.160 280 K HA -0.190 4.129 4.320 -0.001 0.000 0.206 280 K C 2.161 178.779 176.600 0.030 0.000 1.047 280 K CA 1.734 58.030 56.287 0.015 0.000 0.930 280 K CB -0.138 32.363 32.500 0.001 0.000 0.720 280 K HN 0.579 nan 8.250 nan 0.000 0.450 281 K N 0.193 120.627 120.400 0.055 0.000 1.985 281 K HA -0.165 4.154 4.320 -0.001 0.000 0.210 281 K C 1.351 177.946 176.600 -0.008 0.000 1.047 281 K CA 1.558 57.862 56.287 0.028 0.000 0.932 281 K CB -0.091 32.456 32.500 0.078 0.000 0.716 281 K HN 0.111 nan 8.250 nan 0.000 0.439 282 Y N 1.272 121.545 120.300 -0.045 0.000 2.529 282 Y HA 0.079 4.628 4.550 -0.001 0.000 0.290 282 Y C 0.056 175.940 175.900 -0.028 0.000 1.177 282 Y CA 0.667 58.747 58.100 -0.033 0.000 1.305 282 Y CB 0.057 38.495 38.460 -0.037 0.000 1.047 282 Y HN 0.267 nan 8.280 nan 0.000 0.522 283 E N -1.053 119.209 120.200 0.103 0.000 3.170 283 E HA -0.217 4.132 4.350 -0.001 0.000 0.284 283 E C -0.507 176.120 176.600 0.045 0.000 0.967 283 E CA 0.173 56.603 56.400 0.050 0.000 0.919 283 E CB -1.730 27.987 29.700 0.028 0.000 1.469 283 E HN 0.230 nan 8.360 nan 0.000 0.444 284 I N 2.147 122.749 120.570 0.054 0.000 2.618 284 I HA 0.087 4.256 4.170 -0.001 0.000 0.284 284 I C -1.184 174.936 176.117 0.005 0.000 1.146 284 I CA -1.851 59.462 61.300 0.022 0.000 1.425 284 I CB -0.808 37.190 38.000 -0.003 0.000 1.383 284 I HN -0.121 nan 8.210 nan 0.000 0.562 285 P HA 0.246 nan 4.420 nan 0.000 0.271 285 P C -0.891 176.402 177.300 -0.011 0.000 1.216 285 P CA -0.416 62.681 63.100 -0.005 0.000 0.771 285 P CB 1.613 33.310 31.700 -0.006 0.000 0.864 286 L N 3.030 124.247 121.223 -0.011 0.000 2.439 286 L HA 0.332 4.671 4.340 -0.001 0.000 0.270 286 L C -0.308 176.556 176.870 -0.009 0.000 0.972 286 L CA -0.383 54.449 54.840 -0.014 0.000 0.836 286 L CB 1.945 43.992 42.059 -0.020 0.000 1.255 286 L HN 0.321 nan 8.230 nan 0.000 0.404 287 Q N 3.035 122.830 119.800 -0.008 0.000 2.227 287 Q HA 0.680 5.020 4.340 -0.001 0.000 0.245 287 Q C -1.195 174.805 176.000 -0.000 0.000 0.926 287 Q CA -0.900 54.900 55.803 -0.004 0.000 0.895 287 Q CB 2.587 31.323 28.738 -0.004 0.000 1.230 287 Q HN 0.489 nan 8.270 nan 0.000 0.450 288 V N 1.650 121.566 119.914 0.004 0.000 2.540 288 V HA 0.330 4.449 4.120 -0.001 0.000 0.302 288 V C -0.622 175.479 176.094 0.011 0.000 1.035 288 V CA -0.663 61.642 62.300 0.008 0.000 0.873 288 V CB 1.620 33.448 31.823 0.008 0.000 0.992 288 V HN 0.863 nan 8.190 nan 0.000 0.428 289 E N 5.953 126.163 120.200 0.016 0.000 2.292 289 E HA 0.622 4.972 4.350 -0.001 0.000 0.272 289 E C -3.051 173.563 176.600 0.023 0.000 0.881 289 E CA -2.243 54.169 56.400 0.021 0.000 0.754 289 E CB 2.849 32.568 29.700 0.031 0.000 1.201 289 E HN 0.416 nan 8.360 nan 0.000 0.425 290 P HA 0.062 nan 4.420 nan 0.000 0.271 290 P C -0.668 176.647 177.300 0.025 0.000 1.218 290 P CA -0.468 62.644 63.100 0.019 0.000 0.780 290 P CB 0.926 32.634 31.700 0.013 0.000 0.901 291 S N 3.452 119.167 115.700 0.024 0.000 2.381 291 S HA 0.240 4.710 4.470 -0.001 0.000 0.193 291 S C -1.690 172.924 174.600 0.022 0.000 1.287 291 S CA -0.722 57.495 58.200 0.029 0.000 1.199 291 S CB 1.257 64.477 63.200 0.033 0.000 1.214 291 S HN 0.457 nan 8.310 nan 0.000 0.444 292 P HA -0.035 nan 4.420 nan 0.000 0.237 292 P C 0.061 177.370 177.300 0.016 0.000 1.178 292 P CA 0.387 63.496 63.100 0.015 0.000 0.766 292 P CB 0.165 31.871 31.700 0.010 0.000 0.876 293 R N -0.265 120.247 120.500 0.019 0.000 2.808 293 R HA 0.624 4.963 4.340 -0.001 0.000 0.272 293 R C -2.981 173.333 176.300 0.023 0.000 0.995 293 R CA -2.490 53.622 56.100 0.020 0.000 0.917 293 R CB 0.375 30.687 30.300 0.020 0.000 1.217 293 R HN -0.252 nan 8.270 nan 0.000 0.471 294 P HA 0.008 nan 4.420 nan 0.000 0.271 294 P C -0.309 177.007 177.300 0.027 0.000 1.233 294 P CA 0.098 63.210 63.100 0.021 0.000 0.764 294 P CB 0.999 32.709 31.700 0.016 0.000 0.825 295 T N -0.229 114.343 114.554 0.031 0.000 2.816 295 T HA 0.368 4.717 4.350 -0.001 0.000 0.282 295 T C 1.279 176.003 174.700 0.039 0.000 0.993 295 T CA -0.556 61.570 62.100 0.042 0.000 0.994 295 T CB 0.381 69.279 68.868 0.049 0.000 1.025 295 T HN 0.370 nan 8.240 nan 0.000 0.529 296 G N 0.469 109.299 108.800 0.050 0.000 3.284 296 G HA2 0.414 4.374 3.960 -0.001 0.000 0.251 296 G HA3 0.414 4.374 3.960 -0.001 0.000 0.251 296 G C 0.067 174.990 174.900 0.038 0.000 0.913 296 G CA -0.308 44.818 45.100 0.043 0.000 1.947 296 G HN 0.901 nan 8.290 nan 0.000 0.635 297 T N -1.154 113.420 114.554 0.034 0.000 2.916 297 T HA 0.288 4.637 4.350 -0.001 0.000 0.292 297 T C 0.701 175.419 174.700 0.029 0.000 1.055 297 T CA -0.661 61.463 62.100 0.039 0.000 1.009 297 T CB 1.510 70.401 68.868 0.037 0.000 1.118 297 T HN 0.066 nan 8.240 nan 0.000 0.497 298 D N 2.061 122.485 120.400 0.039 0.000 2.263 298 D HA -0.021 4.618 4.640 -0.001 0.000 0.208 298 D C 1.816 178.124 176.300 0.012 0.000 0.971 298 D CA 0.983 54.998 54.000 0.026 0.000 0.867 298 D CB -0.072 40.753 40.800 0.041 0.000 0.929 298 D HN 0.648 nan 8.370 nan 0.000 0.492 299 A N 0.899 123.726 122.820 0.011 0.000 2.239 299 A HA -0.127 4.192 4.320 -0.001 0.000 0.209 299 A C 1.893 179.476 177.584 -0.001 0.000 1.171 299 A CA 0.537 52.573 52.037 -0.001 0.000 0.768 299 A CB -0.377 18.622 19.000 -0.001 0.000 0.790 299 A HN 0.116 nan 8.150 nan 0.000 0.478 300 N N 0.618 119.322 118.700 0.006 0.000 2.220 300 N HA -0.122 4.618 4.740 -0.001 0.000 0.182 300 N C 1.606 177.118 175.510 0.003 0.000 1.023 300 N CA 2.192 55.246 53.050 0.007 0.000 0.856 300 N CB -0.078 38.416 38.487 0.012 0.000 0.997 300 N HN 0.427 nan 8.380 nan 0.000 0.429 301 V N -1.451 118.464 119.914 0.002 0.000 3.406 301 V HA 0.168 4.288 4.120 -0.001 0.000 0.263 301 V C 2.418 178.511 176.094 -0.001 0.000 1.172 301 V CA 0.498 62.800 62.300 0.003 0.000 1.140 301 V CB -0.508 31.318 31.823 0.005 0.000 0.784 301 V HN 0.095 nan 8.190 nan 0.000 0.467 302 M N 0.071 119.666 119.600 -0.009 0.000 2.156 302 M HA -0.120 4.359 4.480 -0.001 0.000 0.264 302 M C 2.413 178.692 176.300 -0.035 0.000 1.067 302 M CA 2.021 57.306 55.300 -0.024 0.000 1.131 302 M CB -0.090 32.492 32.600 -0.031 0.000 1.368 302 M HN 0.498 nan 8.290 nan 0.000 0.416 303 Q N 0.863 120.645 119.800 -0.029 0.000 2.084 303 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 303 Q C 1.483 177.468 176.000 -0.025 0.000 0.978 303 Q CA 1.695 57.478 55.803 -0.033 0.000 0.844 303 Q CB -0.329 28.396 28.738 -0.022 0.000 0.898 303 Q HN 0.773 nan 8.270 nan 0.000 0.426 304 I N -0.959 119.603 120.570 -0.013 0.000 3.752 304 I HA 0.174 4.343 4.170 -0.001 0.000 0.313 304 I C 0.198 176.314 176.117 -0.001 0.000 1.304 304 I CA -0.309 60.988 61.300 -0.005 0.000 1.171 304 I CB -0.434 37.568 38.000 0.003 0.000 1.038 304 I HN 0.021 nan 8.210 nan 0.000 0.427 305 N N 2.924 121.617 118.700 -0.011 0.000 2.408 305 N HA 0.172 4.911 4.740 -0.001 0.000 0.257 305 N C 0.363 175.849 175.510 -0.039 0.000 1.064 305 N CA -0.078 52.970 53.050 -0.004 0.000 0.952 305 N CB 0.911 39.388 38.487 -0.017 0.000 1.093 305 N HN 0.524 nan 8.380 nan 0.000 0.490 306 R N 2.077 122.564 120.500 -0.021 0.000 3.964 306 R HA -0.260 4.079 4.340 -0.001 0.000 0.391 306 R C 0.366 176.635 176.300 -0.052 0.000 0.241 306 R CA 1.877 57.931 56.100 -0.075 0.000 1.259 306 R CB -0.972 29.204 30.300 -0.206 0.000 1.039 306 R HN 0.737 nan 8.270 nan 0.000 0.544 307 E N 0.871 121.029 120.200 -0.069 0.000 2.515 307 E HA 0.122 4.471 4.350 -0.001 0.000 0.201 307 E C 0.438 177.015 176.600 -0.037 0.000 1.071 307 E CA 0.643 57.016 56.400 -0.046 0.000 0.880 307 E CB -0.016 29.656 29.700 -0.047 0.000 0.828 307 E HN 0.621 nan 8.360 nan 0.000 0.540 308 G N -0.159 108.615 108.800 -0.044 0.000 2.906 308 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.686 308 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.686 308 G C -0.815 174.051 174.900 -0.057 0.000 1.170 308 G CA -0.812 44.265 45.100 -0.038 0.000 0.775 308 G HN 0.054 nan 8.290 nan 0.000 0.630 309 V N 1.412 121.287 119.914 -0.066 0.000 2.876 309 V HA 0.849 4.969 4.120 -0.001 0.000 0.312 309 V C 0.800 176.825 176.094 -0.116 0.000 1.085 309 V CA -0.352 61.886 62.300 -0.105 0.000 0.945 309 V CB 2.020 33.776 31.823 -0.112 0.000 1.017 309 V HN 2.213 nan 8.190 nan 0.000 0.428 310 A N 2.787 125.487 122.820 -0.200 0.000 2.395 310 A HA 0.636 4.955 4.320 -0.001 0.000 0.286 310 A C 0.461 177.926 177.584 -0.199 0.000 1.193 310 A CA 0.075 51.984 52.037 -0.213 0.000 0.852 310 A CB -0.284 18.442 19.000 -0.458 0.000 1.118 310 A HN 1.029 nan 8.150 nan 0.000 0.524 311 T N -0.431 114.062 114.554 -0.101 0.000 2.912 311 T HA 0.859 5.208 4.350 -0.001 0.000 0.288 311 T C -0.341 174.338 174.700 -0.034 0.000 1.030 311 T CA -0.133 61.922 62.100 -0.075 0.000 1.020 311 T CB 1.907 70.743 68.868 -0.052 0.000 1.056 311 T HN 1.672 nan 8.240 nan 0.000 0.480 312 A N 1.240 124.045 122.820 -0.025 0.000 2.556 312 A HA 0.790 5.110 4.320 -0.001 0.000 0.294 312 A C -1.192 176.390 177.584 -0.003 0.000 1.091 312 A CA -0.844 51.193 52.037 -0.000 0.000 0.704 312 A CB 1.809 20.820 19.000 0.018 0.000 1.300 312 A HN 0.910 nan 8.150 nan 0.000 0.406 313 V N 1.160 121.076 119.914 0.004 0.000 2.555 313 V HA 0.591 4.711 4.120 -0.001 0.000 0.302 313 V C -1.092 175.001 176.094 -0.002 0.000 1.038 313 V CA -0.494 61.807 62.300 0.002 0.000 0.887 313 V CB 1.479 33.307 31.823 0.008 0.000 0.991 313 V HN 0.794 nan 8.190 nan 0.000 0.434 314 L N 4.601 125.818 121.223 -0.010 0.000 2.342 314 L HA 0.738 5.077 4.340 -0.001 0.000 0.276 314 L C -0.145 176.714 176.870 -0.019 0.000 0.997 314 L CA 0.562 55.392 54.840 -0.018 0.000 0.838 314 L CB 1.571 43.613 42.059 -0.028 0.000 1.224 314 L HN 0.685 nan 8.230 nan 0.000 0.416 315 S N 4.943 120.632 115.700 -0.018 0.000 2.566 315 S HA 0.673 5.143 4.470 -0.001 0.000 0.298 315 S C -0.463 174.122 174.600 -0.026 0.000 1.083 315 S CA -0.544 57.642 58.200 -0.023 0.000 0.978 315 S CB 1.734 64.919 63.200 -0.025 0.000 1.073 315 S HN 0.498 nan 8.310 nan 0.000 0.491 316 I N 4.125 124.677 120.570 -0.031 0.000 2.321 316 I HA 0.315 4.484 4.170 -0.001 0.000 0.291 316 I C -2.197 173.888 176.117 -0.054 0.000 0.998 316 I CA -2.394 58.890 61.300 -0.027 0.000 1.227 316 I CB 1.772 39.768 38.000 -0.007 0.000 1.368 316 I HN 0.307 nan 8.210 nan 0.000 0.466 317 P HA 0.291 nan 4.420 nan 0.000 0.275 317 P C -0.965 176.267 177.300 -0.112 0.000 1.227 317 P CA -0.009 63.046 63.100 -0.075 0.000 0.781 317 P CB 1.178 32.849 31.700 -0.049 0.000 0.906 318 I N -0.694 119.784 120.570 -0.152 0.000 2.894 318 I HA 0.619 4.788 4.170 -0.001 0.000 0.302 318 I C -0.719 175.254 176.117 -0.239 0.000 1.188 318 I CA -1.643 59.538 61.300 -0.198 0.000 1.014 318 I CB 2.875 40.764 38.000 -0.186 0.000 1.242 318 I HN 0.121 nan 8.210 nan 0.000 0.430 319 R N 3.064 123.347 120.500 -0.361 0.000 2.643 319 R HA 0.504 4.843 4.340 -0.001 0.000 0.272 319 R C -1.301 174.657 176.300 -0.570 0.000 0.995 319 R CA -0.786 54.928 56.100 -0.642 0.000 1.032 319 R CB 0.610 30.198 30.300 -1.188 0.000 1.126 319 R HN 0.772 nan 8.270 nan 0.000 0.505 320 Y N -1.557 118.759 120.300 0.026 0.000 3.234 320 Y HA -0.265 4.285 4.550 -0.001 0.000 0.207 320 Y C 0.231 176.152 175.900 0.035 0.000 1.316 320 Y CA -0.146 57.973 58.100 0.032 0.000 1.309 320 Y CB -2.241 36.215 38.460 -0.006 0.000 1.408 320 Y HN 0.649 nan 8.280 nan 0.000 0.544 321 M N 1.155 120.810 119.600 0.091 0.000 2.250 321 M HA 0.041 4.520 4.480 -0.001 0.000 0.337 321 M C 1.295 177.700 176.300 0.176 0.000 1.161 321 M CA 1.085 56.394 55.300 0.015 0.000 1.088 321 M CB 0.079 32.514 32.600 -0.275 0.000 1.639 321 M HN 0.610 nan 8.290 nan 0.000 0.447 322 H N 0.295 119.444 119.070 0.130 0.000 2.903 322 H HA -0.144 4.412 4.556 -0.001 0.000 0.285 322 H C -0.722 174.746 175.328 0.232 0.000 1.231 322 H CA 0.237 56.404 56.048 0.198 0.000 1.135 322 H CB -1.712 28.165 29.762 0.191 0.000 1.328 322 H HN 0.766 nan 8.280 nan 0.000 0.388 323 S N -1.082 114.775 115.700 0.262 0.000 2.651 323 S HA 0.387 4.856 4.470 -0.001 0.000 0.279 323 S C 0.650 175.189 174.600 -0.103 0.000 1.148 323 S CA -0.997 57.225 58.200 0.037 0.000 0.837 323 S CB 2.281 65.491 63.200 0.017 0.000 1.138 323 S HN 0.134 nan 8.310 nan 0.000 0.478 324 Q N 0.247 119.814 119.800 -0.388 0.000 2.488 324 Q HA 0.100 4.439 4.340 -0.001 0.000 0.211 324 Q C 1.227 177.139 176.000 -0.147 0.000 0.967 324 Q CA 1.026 56.626 55.803 -0.339 0.000 0.926 324 Q CB -0.260 28.203 28.738 -0.457 0.000 0.992 324 Q HN 0.756 nan 8.270 nan 0.000 0.506 325 V N -3.043 116.814 119.914 -0.095 0.000 3.006 325 V HA 0.246 4.365 4.120 -0.001 0.000 0.357 325 V C -0.208 175.947 176.094 0.100 0.000 1.377 325 V CA -0.655 61.621 62.300 -0.040 0.000 1.198 325 V CB -0.251 31.497 31.823 -0.126 0.000 1.216 325 V HN 0.046 nan 8.190 nan 0.000 0.520 326 E N 2.143 122.390 120.200 0.079 0.000 2.529 326 E HA 0.295 4.644 4.350 -0.001 0.000 0.259 326 E C -0.504 176.072 176.600 -0.041 0.000 0.966 326 E CA 0.114 56.554 56.400 0.067 0.000 0.937 326 E CB 1.094 30.810 29.700 0.026 0.000 0.923 326 E HN 0.577 nan 8.360 nan 0.000 0.468 327 L N 1.089 122.250 121.223 -0.102 0.000 2.381 327 L HA 0.802 5.142 4.340 -0.001 0.000 0.268 327 L C -1.115 175.535 176.870 -0.367 0.000 0.997 327 L CA -0.578 54.115 54.840 -0.246 0.000 0.818 327 L CB 1.828 43.844 42.059 -0.072 0.000 1.310 327 L HN 0.521 nan 8.230 nan 0.000 0.416 328 A N 2.231 124.676 122.820 -0.624 0.000 2.483 328 A HA 0.745 5.065 4.320 -0.001 0.000 0.286 328 A C -1.601 175.783 177.584 -0.334 0.000 1.207 328 A CA -0.534 51.203 52.037 -0.499 0.000 0.764 328 A CB 1.223 19.908 19.000 -0.524 0.000 1.341 328 A HN 0.782 nan 8.150 nan 0.000 0.428 329 D N 0.025 120.401 120.400 -0.039 0.000 2.425 329 D HA 0.509 5.149 4.640 -0.001 0.000 0.240 329 D C 1.011 177.489 176.300 0.295 0.000 1.080 329 D CA 0.257 54.358 54.000 0.167 0.000 0.836 329 D CB 1.960 42.806 40.800 0.077 0.000 1.125 329 D HN 0.532 nan 8.370 nan 0.000 0.525 330 A N 4.780 127.884 122.820 0.474 0.000 1.948 330 A HA -0.227 4.092 4.320 -0.001 0.000 0.220 330 A C 1.974 179.656 177.584 0.164 0.000 1.177 330 A CA 1.315 53.521 52.037 0.282 0.000 0.636 330 A CB -0.219 18.932 19.000 0.251 0.000 0.815 330 A HN 0.689 nan 8.150 nan 0.000 0.449 331 R N -0.476 120.110 120.500 0.143 0.000 2.152 331 R HA -0.111 4.228 4.340 -0.001 0.000 0.232 331 R C 1.297 177.617 176.300 0.033 0.000 1.117 331 R CA 1.355 57.480 56.100 0.042 0.000 0.981 331 R CB -0.279 29.968 30.300 -0.088 0.000 0.870 331 R HN 0.522 nan 8.270 nan 0.000 0.451 332 D N -0.140 120.289 120.400 0.049 0.000 2.137 332 D HA -0.074 4.566 4.640 -0.001 0.000 0.202 332 D C 1.970 178.295 176.300 0.041 0.000 0.970 332 D CA 0.911 54.930 54.000 0.031 0.000 0.837 332 D CB -0.123 40.690 40.800 0.022 0.000 0.981 332 D HN -0.013 nan 8.370 nan 0.000 0.475 333 V N 1.420 121.381 119.914 0.079 0.000 2.407 333 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 333 V C 2.134 178.261 176.094 0.055 0.000 1.055 333 V CA 1.813 64.167 62.300 0.090 0.000 1.049 333 V CB -0.508 31.402 31.823 0.145 0.000 0.662 333 V HN 0.101 nan 8.190 nan 0.000 0.455 334 D N 0.686 121.114 120.400 0.046 0.000 2.078 334 D HA -0.197 4.442 4.640 -0.001 0.000 0.193 334 D C 1.980 178.283 176.300 0.005 0.000 0.990 334 D CA 1.679 55.695 54.000 0.027 0.000 0.827 334 D CB -0.236 40.588 40.800 0.040 0.000 0.975 334 D HN 0.313 nan 8.370 nan 0.000 0.451 335 N N -0.596 118.107 118.700 0.005 0.000 2.223 335 N HA -0.100 4.639 4.740 -0.001 0.000 0.185 335 N C 1.735 177.228 175.510 -0.028 0.000 1.016 335 N CA 1.248 54.292 53.050 -0.010 0.000 0.863 335 N CB -0.450 38.033 38.487 -0.007 0.000 0.983 335 N HN 0.294 nan 8.380 nan 0.000 0.429 336 T N 1.711 116.252 114.554 -0.023 0.000 2.746 336 T HA 0.015 4.365 4.350 -0.001 0.000 0.267 336 T C 2.100 176.762 174.700 -0.063 0.000 1.039 336 T CA 0.610 62.687 62.100 -0.038 0.000 1.142 336 T CB -0.047 68.808 68.868 -0.021 0.000 0.866 336 T HN 0.202 nan 8.240 nan 0.000 0.444 337 I N 0.564 121.095 120.570 -0.065 0.000 2.252 337 I HA -0.154 4.016 4.170 -0.001 0.000 0.245 337 I C 2.515 178.575 176.117 -0.095 0.000 1.102 337 I CA 1.258 62.499 61.300 -0.098 0.000 1.385 337 I CB -0.269 37.663 38.000 -0.112 0.000 1.064 337 I HN 0.200 nan 8.210 nan 0.000 0.414 338 K N 0.377 120.733 120.400 -0.073 0.000 2.026 338 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 338 K C 2.089 178.602 176.600 -0.145 0.000 1.048 338 K CA 1.307 57.547 56.287 -0.078 0.000 0.929 338 K CB -0.318 32.161 32.500 -0.035 0.000 0.713 338 K HN 0.117 nan 8.250 nan 0.000 0.439 339 L N 1.155 122.298 121.223 -0.132 0.000 2.093 339 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 339 L C 2.144 178.910 176.870 -0.172 0.000 1.085 339 L CA 1.633 56.371 54.840 -0.170 0.000 0.755 339 L CB -0.759 41.231 42.059 -0.115 0.000 0.904 339 L HN 0.134 nan 8.230 nan 0.000 0.435 340 A N 0.778 123.517 122.820 -0.134 0.000 1.849 340 A HA -0.307 4.012 4.320 -0.001 0.000 0.217 340 A C 2.264 179.763 177.584 -0.141 0.000 1.202 340 A CA 2.602 54.563 52.037 -0.126 0.000 0.629 340 A CB -0.804 18.123 19.000 -0.123 0.000 0.834 340 A HN 0.642 nan 8.150 nan 0.000 0.447 341 K N -0.400 119.913 120.400 -0.146 0.000 2.097 341 K HA 0.072 4.392 4.320 -0.001 0.000 0.206 341 K C 2.004 178.509 176.600 -0.159 0.000 1.049 341 K CA 1.481 57.688 56.287 -0.132 0.000 0.933 341 K CB -0.518 31.923 32.500 -0.099 0.000 0.717 341 K HN 0.303 nan 8.250 nan 0.000 0.442 342 A N 2.036 124.682 122.820 -0.290 0.000 1.902 342 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 342 A C 2.244 179.648 177.584 -0.301 0.000 1.181 342 A CA 1.275 52.995 52.037 -0.528 0.000 0.623 342 A CB -0.668 17.648 19.000 -1.141 0.000 0.818 342 A HN 0.290 nan 8.150 nan 0.000 0.443 343 L N -0.594 120.505 121.223 -0.208 0.000 2.017 343 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 343 L C 2.479 179.402 176.870 0.088 0.000 1.073 343 L CA 1.134 55.954 54.840 -0.033 0.000 0.745 343 L CB -0.599 41.452 42.059 -0.013 0.000 0.894 343 L HN 0.365 nan 8.230 nan 0.000 0.432 344 L N -0.470 120.752 121.223 -0.002 0.000 2.261 344 L HA -0.205 4.134 4.340 -0.001 0.000 0.216 344 L C 2.237 179.146 176.870 0.066 0.000 1.114 344 L CA 1.218 56.056 54.840 -0.004 0.000 0.777 344 L CB -0.443 41.553 42.059 -0.105 0.000 0.910 344 L HN 0.387 nan 8.230 nan 0.000 0.440 345 E N -0.856 119.391 120.200 0.079 0.000 2.251 345 E HA -0.063 4.286 4.350 -0.001 0.000 0.194 345 E C 1.748 178.454 176.600 0.177 0.000 0.964 345 E CA 0.102 56.584 56.400 0.137 0.000 0.868 345 E CB 0.211 29.980 29.700 0.115 0.000 0.828 345 E HN 0.335 nan 8.360 nan 0.000 0.481 346 E N 0.746 121.075 120.200 0.215 0.000 2.435 346 E HA -0.016 4.334 4.350 -0.001 0.000 0.195 346 E C 0.423 177.279 176.600 0.426 0.000 1.029 346 E CA 0.001 56.600 56.400 0.330 0.000 0.865 346 E CB 0.055 29.958 29.700 0.338 0.000 0.833 346 E HN 0.101 nan 8.360 nan 0.000 0.510 347 L N 2.864 124.285 121.223 0.329 0.000 2.562 347 L HA -0.016 4.323 4.340 -0.001 0.000 0.271 347 L C 0.189 177.080 176.870 0.034 0.000 1.167 347 L CA 0.614 55.514 54.840 0.099 0.000 0.917 347 L CB -0.001 42.121 42.059 0.104 0.000 1.187 347 L HN -0.092 nan 8.230 nan 0.000 0.482 348 K N 5.894 126.250 120.400 -0.074 0.000 2.477 348 K HA 0.679 4.998 4.320 -0.001 0.000 0.255 348 K C -2.917 173.644 176.600 -0.065 0.000 0.952 348 K CA -1.967 54.303 56.287 -0.028 0.000 0.826 348 K CB 1.546 34.040 32.500 -0.010 0.000 1.331 348 K HN 0.250 nan 8.250 nan 0.000 0.437 349 P HA -0.062 nan 4.420 nan 0.000 0.264 349 P C -0.588 176.624 177.300 -0.148 0.000 1.183 349 P CA 0.393 63.475 63.100 -0.030 0.000 0.763 349 P CB 0.381 32.079 31.700 -0.002 0.000 0.807 350 M N -0.460 118.967 119.600 -0.289 0.000 3.012 350 M HA 0.429 4.908 4.480 -0.001 0.000 0.272 350 M C -1.617 174.291 176.300 -0.655 0.000 1.187 350 M CA -1.027 54.003 55.300 -0.449 0.000 0.813 350 M CB 1.512 33.785 32.600 -0.546 0.000 1.626 350 M HN 0.031 nan 8.290 nan 0.000 0.507 351 D N 0.137 120.227 120.400 -0.517 0.000 2.249 351 D HA 0.489 5.128 4.640 -0.001 0.000 0.246 351 D C -0.788 175.193 176.300 -0.530 0.000 1.114 351 D CA -0.120 53.643 54.000 -0.395 0.000 0.854 351 D CB 0.657 41.349 40.800 -0.181 0.000 1.132 351 D HN 0.523 nan 8.370 nan 0.000 0.461 352 F N 0.988 120.917 119.950 -0.035 0.000 2.678 352 F HA 0.173 4.700 4.527 -0.001 0.000 0.305 352 F C 1.171 176.961 175.800 -0.017 0.000 1.090 352 F CA -0.395 57.589 58.000 -0.028 0.000 1.272 352 F CB 0.209 39.189 39.000 -0.033 0.000 1.060 352 F HN 0.203 nan 8.300 nan 0.000 0.576 353 T N 5.005 119.618 114.554 0.099 0.000 2.831 353 T HA 0.030 4.380 4.350 -0.001 0.000 0.291 353 T C -1.799 172.929 174.700 0.048 0.000 0.981 353 T CA -0.857 61.281 62.100 0.063 0.000 1.174 353 T CB 0.167 69.052 68.868 0.027 0.000 0.929 353 T HN -0.020 nan 8.240 nan 0.000 0.532 354 P HA 0.000 nan 4.420 nan 0.000 0.216 354 P CA 0.000 63.125 63.100 0.042 0.000 0.800 354 P CB 0.000 31.723 31.700 0.039 0.000 0.726