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 3oot_1_A DATA FIRST_RESID -2 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcLY DATA SEQUENCE TAcVYHKLFD ASDSSSYKHN GTELTLRYST GTVSGFLSQD IITVGGITVT DATA SEQUENCE XQMFGEVTEM PALPFMLAEF DGVVGMGFIE QAIGRVTPIF DNIISQGVLK DATA SEQUENCE EDVFSFYYNR DSSLGGQIVL GGSDPQHYEG NFHYINLIKT GVWQIQMKGV DATA SEQUENCE SVGSSTLLcE DGcLALVDTG ASYISGSTSS IEKLMEALGA KKRXLFDYVV DATA SEQUENCE KcNEGPTLPD ISFHLGGKEY TLTSADYVFQ EKKLcTLAIH AMDIPPPTGP DATA SEQUENCE TWALGATFIR KFYTEFDRRN NRIGFALAR 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 -2 G C 0.000 174.909 174.900 0.015 0.000 0.946 -2 G CA 0.000 45.105 45.100 0.008 0.000 0.502 -1 N N -0.770 117.940 118.700 0.016 0.000 2.332 -1 N HA 0.096 4.849 4.740 0.022 0.000 0.190 -1 N C 0.963 176.487 175.510 0.024 0.000 1.117 -1 N CA 0.962 54.023 53.050 0.019 0.000 0.883 -1 N CB 0.988 39.484 38.487 0.015 0.000 1.089 -1 N HN 0.791 nan 8.380 nan 0.000 0.480 0 T N -0.995 113.574 114.554 0.025 0.000 2.913 0 T HA 0.425 4.788 4.350 0.022 0.000 0.287 0 T C 0.029 174.754 174.700 0.043 0.000 1.008 0 T CA -0.104 62.014 62.100 0.030 0.000 1.067 0 T CB 2.075 70.957 68.868 0.024 0.000 0.996 0 T HN -0.241 nan 8.240 nan 0.000 0.513 1 T N 1.976 116.557 114.554 0.045 0.000 2.879 1 T HA 0.575 4.939 4.350 0.022 0.000 0.290 1 T C -0.944 173.783 174.700 0.045 0.000 0.993 1 T CA -0.597 61.537 62.100 0.057 0.000 0.975 1 T CB 1.453 70.357 68.868 0.061 0.000 0.981 1 T HN 0.821 nan 8.240 nan 0.000 0.439 2 S N 2.579 118.305 115.700 0.044 0.000 2.519 2 S HA 0.696 5.179 4.470 0.022 0.000 0.309 2 S C -0.317 174.285 174.600 0.002 0.000 1.100 2 S CA -0.662 57.552 58.200 0.024 0.000 1.059 2 S CB 0.747 63.960 63.200 0.022 0.000 1.008 2 S HN 0.772 nan 8.310 nan 0.000 0.478 3 S N 3.624 119.321 115.700 -0.004 0.000 2.472 3 S HA 0.760 5.243 4.470 0.022 0.000 0.303 3 S C -0.794 173.772 174.600 -0.058 0.000 1.099 3 S CA -0.620 57.563 58.200 -0.028 0.000 1.077 3 S CB 1.341 64.550 63.200 0.015 0.000 1.031 3 S HN 0.547 nan 8.310 nan 0.000 0.487 4 V N 4.503 124.337 119.914 -0.133 0.000 2.384 4 V HA 0.383 4.516 4.120 0.022 0.000 0.287 4 V C -0.328 175.711 176.094 -0.091 0.000 1.020 4 V CA -0.934 61.281 62.300 -0.141 0.000 0.850 4 V CB 1.114 32.745 31.823 -0.320 0.000 0.987 4 V HN 0.825 nan 8.190 nan 0.000 0.436 5 I N 6.069 126.632 120.570 -0.012 0.000 2.496 5 I HA 0.309 4.492 4.170 0.022 0.000 0.285 5 I C 0.151 176.289 176.117 0.035 0.000 1.080 5 I CA 0.064 61.379 61.300 0.024 0.000 1.404 5 I CB 0.798 38.823 38.000 0.043 0.000 1.403 5 I HN 0.409 nan 8.210 nan 0.000 0.539 6 L N 5.420 126.669 121.223 0.042 0.000 2.334 6 L HA 0.511 4.864 4.340 0.022 0.000 0.272 6 L C 0.306 177.147 176.870 -0.048 0.000 1.020 6 L CA -0.656 54.207 54.840 0.039 0.000 0.812 6 L CB 1.710 43.843 42.059 0.122 0.000 1.264 6 L HN 0.487 nan 8.230 nan 0.000 0.439 7 T N 0.889 115.295 114.554 -0.247 0.000 2.795 7 T HA 0.180 4.544 4.350 0.022 0.000 0.282 7 T C -0.225 174.168 174.700 -0.511 0.000 0.980 7 T CA -0.440 61.419 62.100 -0.402 0.000 1.012 7 T CB 0.815 69.301 68.868 -0.637 0.000 0.936 7 T HN 0.548 nan 8.240 nan 0.000 0.457 8 N N 2.283 120.763 118.700 -0.367 0.000 2.439 8 N HA 0.233 4.986 4.740 0.022 0.000 0.249 8 N C -1.370 173.918 175.510 -0.369 0.000 1.003 8 N CA -0.538 52.171 53.050 -0.569 0.000 0.942 8 N CB 0.496 38.746 38.487 -0.396 0.000 1.115 8 N HN 0.607 nan 8.380 nan 0.000 0.505 9 Y N 6.303 126.325 120.300 -0.464 0.000 2.417 9 Y HA 0.247 4.811 4.550 0.023 0.000 0.336 9 Y C 0.402 176.173 175.900 -0.214 0.000 0.961 9 Y CA -0.488 57.492 58.100 -0.199 0.000 1.215 9 Y CB 0.355 38.848 38.460 0.055 0.000 1.120 9 Y HN 0.654 nan 8.280 nan 0.000 0.499 10 M N 4.607 123.816 119.600 -0.652 0.000 2.703 10 M HA -0.385 4.108 4.480 0.022 0.000 0.186 10 M C -0.075 176.020 176.300 -0.342 0.000 0.582 10 M CA 1.445 56.411 55.300 -0.556 0.000 0.578 10 M CB -1.309 30.838 32.600 -0.755 0.000 2.115 10 M HN 0.792 nan 8.290 nan 0.000 0.611 11 D N -1.859 118.375 120.400 -0.278 0.000 3.046 11 D HA -0.171 4.483 4.640 0.022 0.000 0.210 11 D C 1.126 177.489 176.300 0.105 0.000 1.124 11 D CA 2.066 56.036 54.000 -0.051 0.000 0.986 11 D CB -1.147 39.786 40.800 0.222 0.000 1.118 11 D HN 0.845 nan 8.370 nan 0.000 0.416 12 T N -4.180 110.358 114.554 -0.027 0.000 2.969 12 T HA 0.236 4.599 4.350 0.022 0.000 0.250 12 T C 0.654 175.425 174.700 0.118 0.000 1.021 12 T CA -0.040 62.127 62.100 0.112 0.000 1.003 12 T CB 0.803 69.702 68.868 0.052 0.000 1.040 12 T HN 0.099 nan 8.240 nan 0.000 0.492 13 Q N 0.196 120.007 119.800 0.018 0.000 2.285 13 Q HA 0.506 4.859 4.340 0.022 0.000 0.269 13 Q C -2.063 173.860 176.000 -0.128 0.000 1.030 13 Q CA -0.690 55.202 55.803 0.149 0.000 0.788 13 Q CB 2.392 31.384 28.738 0.424 0.000 1.266 13 Q HN 0.469 nan 8.270 nan 0.000 0.438 14 Y N 2.292 122.557 120.300 -0.058 0.000 2.338 14 Y HA 0.420 4.983 4.550 0.022 0.000 0.328 14 Y C -0.857 175.056 175.900 0.023 0.000 0.965 14 Y CA -0.979 56.994 58.100 -0.211 0.000 1.208 14 Y CB 1.007 39.099 38.460 -0.614 0.000 1.132 14 Y HN 0.516 nan 8.280 nan 0.000 0.469 15 Y N 0.327 120.722 120.300 0.160 0.000 2.536 15 Y HA 1.005 5.569 4.550 0.024 0.000 0.347 15 Y C -0.086 175.939 175.900 0.209 0.000 1.000 15 Y CA -1.612 56.587 58.100 0.165 0.000 1.051 15 Y CB 1.443 39.974 38.460 0.119 0.000 1.259 15 Y HN 0.596 nan 8.280 nan 0.000 0.468 16 G N 0.679 109.761 108.800 0.471 0.000 3.016 16 G HA2 0.617 4.591 3.960 0.022 0.000 0.270 16 G HA3 0.617 4.591 3.960 0.022 0.000 0.270 16 G C -1.468 173.640 174.900 0.346 0.000 1.352 16 G CA -1.204 44.148 45.100 0.421 0.000 1.060 16 G HN 0.660 nan 8.290 nan 0.000 0.538 17 E N -0.650 119.712 120.200 0.271 0.000 2.212 17 E HA 0.516 4.879 4.350 0.022 0.000 0.268 17 E C -0.803 175.903 176.600 0.176 0.000 0.902 17 E CA -0.477 56.035 56.400 0.187 0.000 0.779 17 E CB 2.612 32.392 29.700 0.134 0.000 1.172 17 E HN 0.547 nan 8.360 nan 0.000 0.409 18 I N -2.317 118.327 120.570 0.124 0.000 2.828 18 I HA 0.745 4.928 4.170 0.022 0.000 0.302 18 I C -0.237 175.941 176.117 0.101 0.000 1.101 18 I CA -1.025 60.330 61.300 0.091 0.000 1.031 18 I CB 2.336 40.343 38.000 0.012 0.000 1.231 18 I HN 0.459 nan 8.210 nan 0.000 0.427 19 G N 5.105 113.948 108.800 0.072 0.000 2.470 19 G HA2 0.754 4.728 3.960 0.022 0.000 0.320 19 G HA3 0.754 4.728 3.960 0.022 0.000 0.320 19 G C -1.014 173.919 174.900 0.054 0.000 1.245 19 G CA -0.718 44.433 45.100 0.086 0.000 0.935 19 G HN 0.617 nan 8.290 nan 0.000 0.476 20 I N 1.863 122.500 120.570 0.112 0.000 2.466 20 I HA 0.694 4.877 4.170 0.022 0.000 0.289 20 I C 0.652 176.900 176.117 0.219 0.000 1.026 20 I CA -0.331 60.961 61.300 -0.013 0.000 1.078 20 I CB 1.757 39.493 38.000 -0.439 0.000 1.249 20 I HN 0.999 nan 8.210 nan 0.000 0.429 21 G N 4.114 113.032 108.800 0.197 0.000 0.000 21 G HA2 -0.117 3.856 3.960 0.022 0.000 0.000 21 G HA3 -0.117 3.856 3.960 0.022 0.000 0.000 21 G C -0.635 174.382 174.900 0.196 0.000 0.000 21 G CA -0.860 44.418 45.100 0.297 0.000 0.000 21 G HN 0.582 nan 8.290 nan 0.000 0.000 22 T N 3.327 117.990 114.554 0.181 0.000 2.864 22 T HA 0.652 5.015 4.350 0.022 0.000 0.299 22 T C -2.241 172.519 174.700 0.099 0.000 1.011 22 T CA -0.532 61.641 62.100 0.121 0.000 0.975 22 T CB 2.305 71.237 68.868 0.107 0.000 0.962 22 T HN 0.676 nan 8.240 nan 0.000 0.448 23 P HA 0.324 nan 4.420 nan 0.000 0.274 23 P C -2.843 174.511 177.300 0.089 0.000 1.237 23 P CA -1.777 61.364 63.100 0.068 0.000 0.793 23 P CB -0.375 31.351 31.700 0.044 0.000 0.977 24 P HA 0.134 nan 4.420 nan 0.000 0.265 24 P C -0.481 176.873 177.300 0.089 0.000 1.193 24 P CA 0.440 63.600 63.100 0.100 0.000 0.765 24 P CB 0.254 31.997 31.700 0.071 0.000 0.823 25 Q N 1.074 120.966 119.800 0.154 0.000 2.325 25 Q HA 0.353 4.707 4.340 0.022 0.000 0.262 25 Q C 0.004 175.977 176.000 -0.045 0.000 0.968 25 Q CA -0.538 55.312 55.803 0.078 0.000 0.877 25 Q CB 1.098 30.024 28.738 0.314 0.000 1.253 25 Q HN 0.463 nan 8.270 nan 0.000 0.448 26 T N -0.378 114.020 114.554 -0.261 0.000 2.882 26 T HA 0.665 5.029 4.350 0.022 0.000 0.287 26 T C -0.450 173.895 174.700 -0.591 0.000 0.992 26 T CA -0.394 61.568 62.100 -0.231 0.000 1.076 26 T CB 0.498 69.309 68.868 -0.095 0.000 0.961 26 T HN 0.265 nan 8.240 nan 0.000 0.490 27 F N 0.299 120.240 119.950 -0.016 0.000 2.578 27 F HA 0.499 5.039 4.527 0.022 0.000 0.311 27 F C 0.340 176.115 175.800 -0.041 0.000 1.094 27 F CA -1.283 56.692 58.000 -0.041 0.000 0.923 27 F CB 2.406 41.347 39.000 -0.097 0.000 1.230 27 F HN 0.419 nan 8.300 nan 0.000 0.450 28 K N 2.704 123.174 120.400 0.116 0.000 2.276 28 K HA 0.626 4.959 4.320 0.022 0.000 0.285 28 K C -0.899 175.713 176.600 0.020 0.000 1.062 28 K CA -0.588 55.737 56.287 0.064 0.000 0.918 28 K CB 1.375 33.806 32.500 -0.115 0.000 1.055 28 K HN 0.476 nan 8.250 nan 0.000 0.477 29 V N -0.291 119.611 119.914 -0.020 0.000 2.962 29 V HA 0.549 4.682 4.120 0.022 0.000 0.313 29 V C -0.427 175.480 176.094 -0.312 0.000 1.099 29 V CA -1.088 61.049 62.300 -0.272 0.000 0.971 29 V CB 1.892 33.397 31.823 -0.531 0.000 1.028 29 V HN 0.336 nan 8.190 nan 0.000 0.430 30 V N 3.137 122.735 119.914 -0.527 0.000 2.439 30 V HA 0.468 4.602 4.120 0.022 0.000 0.282 30 V C -0.534 175.297 176.094 -0.439 0.000 1.039 30 V CA -0.081 61.966 62.300 -0.422 0.000 0.913 30 V CB 1.199 32.572 31.823 -0.750 0.000 0.983 30 V HN 0.744 nan 8.190 nan 0.000 0.460 31 F N 3.164 123.101 119.950 -0.021 0.000 2.335 31 F HA 0.362 4.904 4.527 0.024 0.000 0.365 31 F C 0.300 176.106 175.800 0.010 0.000 1.122 31 F CA -0.573 57.438 58.000 0.018 0.000 1.151 31 F CB 0.781 39.852 39.000 0.118 0.000 1.282 31 F HN 0.446 nan 8.300 nan 0.000 0.513 32 D N 1.780 122.173 120.400 -0.011 0.000 2.349 32 D HA 0.154 4.808 4.640 0.022 0.000 0.232 32 D C 0.983 177.241 176.300 -0.070 0.000 1.071 32 D CA -0.393 53.563 54.000 -0.073 0.000 0.832 32 D CB 1.257 41.993 40.800 -0.105 0.000 1.086 32 D HN 0.520 nan 8.370 nan 0.000 0.504 33 T N 0.026 114.480 114.554 -0.167 0.000 3.113 33 T HA 0.115 4.479 4.350 0.022 0.000 0.256 33 T C 1.657 176.452 174.700 0.159 0.000 1.131 33 T CA 0.270 62.295 62.100 -0.125 0.000 1.074 33 T CB 0.141 68.620 68.868 -0.649 0.000 0.944 33 T HN 0.336 nan 8.240 nan 0.000 0.516 34 G N 1.093 109.957 108.800 0.107 0.000 3.088 34 G HA2 0.397 4.371 3.960 0.022 0.000 0.212 34 G HA3 0.397 4.371 3.960 0.022 0.000 0.212 34 G C 0.336 175.359 174.900 0.206 0.000 1.173 34 G CA 0.170 45.372 45.100 0.170 0.000 0.779 34 G HN 0.808 nan 8.290 nan 0.000 0.540 35 S N -2.122 113.698 115.700 0.200 0.000 2.625 35 S HA 0.586 5.069 4.470 0.022 0.000 0.271 35 S C 0.013 174.722 174.600 0.183 0.000 1.161 35 S CA -0.036 58.305 58.200 0.235 0.000 0.820 35 S CB 1.685 65.111 63.200 0.377 0.000 1.137 35 S HN -0.023 nan 8.310 nan 0.000 0.470 36 S N 0.369 116.172 115.700 0.172 0.000 2.666 36 S HA 0.354 4.837 4.470 0.022 0.000 0.239 36 S C -0.291 174.376 174.600 0.113 0.000 1.031 36 S CA -0.411 57.868 58.200 0.131 0.000 1.015 36 S CB -0.321 62.957 63.200 0.129 0.000 0.981 36 S HN 0.715 nan 8.310 nan 0.000 0.547 37 N N 1.153 119.943 118.700 0.151 0.000 2.456 37 N HA 0.542 5.295 4.740 0.022 0.000 0.296 37 N C -1.025 174.568 175.510 0.139 0.000 1.102 37 N CA -0.427 52.717 53.050 0.157 0.000 0.924 37 N CB 1.484 40.092 38.487 0.201 0.000 1.186 37 N HN -0.097 nan 8.380 nan 0.000 0.492 38 V N 2.700 122.674 119.914 0.101 0.000 2.427 38 V HA 0.577 4.710 4.120 0.022 0.000 0.286 38 V C -0.509 175.677 176.094 0.153 0.000 1.034 38 V CA -0.595 61.708 62.300 0.005 0.000 0.893 38 V CB 0.234 32.040 31.823 -0.030 0.000 0.982 38 V HN 0.670 nan 8.190 nan 0.000 0.452 39 W N 4.661 125.914 121.300 -0.078 0.000 3.167 39 W HA 0.846 5.526 4.660 0.033 0.000 0.324 39 W C -1.660 174.736 176.519 -0.205 0.000 1.230 39 W CA -1.188 56.102 57.345 -0.091 0.000 1.184 39 W CB 1.338 30.744 29.460 -0.088 0.000 1.414 39 W HN 0.549 nan 8.180 nan 0.000 0.551 40 V N -1.506 118.484 119.914 0.127 0.000 3.007 40 V HA 0.677 4.810 4.120 0.022 0.000 0.311 40 V C -2.886 173.278 176.094 0.117 0.000 1.120 40 V CA -3.031 59.197 62.300 -0.119 0.000 0.980 40 V CB 1.768 33.098 31.823 -0.822 0.000 1.033 40 V HN 0.326 nan 8.190 nan 0.000 0.429 41 P HA 0.265 nan 4.420 nan 0.000 0.268 41 P C -0.328 177.060 177.300 0.147 0.000 1.205 41 P CA 0.423 63.597 63.100 0.124 0.000 0.771 41 P CB 0.816 32.612 31.700 0.160 0.000 0.858 42 S N 1.140 116.900 115.700 0.100 0.000 2.617 42 S HA 0.240 4.723 4.470 0.022 0.000 0.283 42 S C 1.473 176.160 174.600 0.146 0.000 1.189 42 S CA -0.109 58.178 58.200 0.146 0.000 1.036 42 S CB 0.327 63.566 63.200 0.065 0.000 1.014 42 S HN 0.449 nan 8.310 nan 0.000 0.522 43 S N 3.396 119.180 115.700 0.139 0.000 2.423 43 S HA -0.029 4.455 4.470 0.022 0.000 0.231 43 S C 1.250 175.906 174.600 0.094 0.000 1.014 43 S CA 0.764 59.018 58.200 0.089 0.000 0.965 43 S CB -0.403 62.814 63.200 0.027 0.000 0.785 43 S HN 0.759 nan 8.310 nan 0.000 0.495 44 K N 0.455 120.936 120.400 0.136 0.000 2.525 44 K HA 0.201 4.535 4.320 0.022 0.000 0.192 44 K C 1.209 177.895 176.600 0.145 0.000 1.029 44 K CA 0.055 56.433 56.287 0.151 0.000 1.029 44 K CB -0.388 32.256 32.500 0.241 0.000 0.814 44 K HN 0.534 nan 8.250 nan 0.000 0.503 45 c N -0.405 118.270 118.600 0.125 0.000 2.820 45 c HA 0.072 4.656 4.570 0.022 0.000 0.287 45 c C 1.788 175.971 174.090 0.156 0.000 1.664 45 c CA -0.214 56.186 56.329 0.119 0.000 2.071 45 c CB -0.536 42.020 42.510 0.075 0.000 2.008 45 c HN 0.719 nan 8.230 nan 0.000 0.619 46 L N -1.269 119.936 121.223 -0.029 0.000 5.146 46 L HA -0.255 4.098 4.340 0.022 0.000 0.452 46 L C -0.471 176.270 176.870 -0.215 0.000 1.055 46 L CA 1.193 55.952 54.840 -0.136 0.000 0.960 46 L CB -1.455 40.479 42.059 -0.209 0.000 1.736 46 L HN 0.751 nan 8.230 nan 0.000 0.812 47 Y N 0.291 120.617 120.300 0.044 0.000 2.535 47 Y HA 0.144 4.698 4.550 0.006 0.000 0.349 47 Y C 1.783 177.732 175.900 0.082 0.000 0.992 47 Y CA 0.297 58.433 58.100 0.060 0.000 1.248 47 Y CB 0.936 39.427 38.460 0.052 0.000 1.124 47 Y HN -0.065 nan 8.280 nan 0.000 0.520 48 T N 1.346 116.022 114.554 0.203 0.000 2.803 48 T HA -0.266 4.097 4.350 0.022 0.000 0.269 48 T C 2.160 177.035 174.700 0.291 0.000 1.052 48 T CA 1.557 63.785 62.100 0.214 0.000 1.136 48 T CB -0.067 68.917 68.868 0.193 0.000 0.864 48 T HN 0.774 nan 8.240 nan 0.000 0.467 49 A N 0.425 123.418 122.820 0.287 0.000 1.978 49 A HA -0.139 4.195 4.320 0.022 0.000 0.220 49 A C 2.594 180.386 177.584 0.346 0.000 1.170 49 A CA 1.402 53.637 52.037 0.330 0.000 0.636 49 A CB -1.208 17.988 19.000 0.327 0.000 0.810 49 A HN 0.640 nan 8.150 nan 0.000 0.448 50 c N -1.487 117.266 118.600 0.255 0.000 2.468 50 c HA 0.065 4.648 4.570 0.022 0.000 0.277 50 c C 2.622 176.791 174.090 0.131 0.000 1.400 50 c CA 0.722 57.168 56.329 0.196 0.000 1.770 50 c CB -0.961 41.651 42.510 0.169 0.000 1.905 50 c HN 0.472 nan 8.230 nan 0.000 0.519 51 V N -0.876 119.090 119.914 0.087 0.000 2.488 51 V HA -0.153 3.980 4.120 0.022 0.000 0.246 51 V C 1.790 177.754 176.094 -0.216 0.000 1.046 51 V CA 1.785 64.037 62.300 -0.081 0.000 1.053 51 V CB -0.709 31.028 31.823 -0.144 0.000 0.679 51 V HN 0.540 nan 8.190 nan 0.000 0.458 52 Y N -1.238 119.026 120.300 -0.059 0.000 2.490 52 Y HA 0.146 4.708 4.550 0.020 0.000 0.285 52 Y C 1.393 177.116 175.900 -0.295 0.000 1.117 52 Y CA 0.181 58.163 58.100 -0.197 0.000 1.262 52 Y CB -0.069 38.223 38.460 -0.280 0.000 1.043 52 Y HN 0.342 nan 8.280 nan 0.000 0.553 53 H N -0.339 118.802 119.070 0.119 0.000 2.496 53 H HA 0.264 4.832 4.556 0.020 0.000 0.342 53 H C -0.158 175.216 175.328 0.077 0.000 1.170 53 H CA -1.076 55.019 56.048 0.078 0.000 1.274 53 H CB 0.908 30.720 29.762 0.084 0.000 1.538 53 H HN -0.208 nan 8.280 nan 0.000 0.542 54 K N 1.857 122.394 120.400 0.229 0.000 2.368 54 K HA 0.196 4.529 4.320 0.022 0.000 0.282 54 K C -1.200 175.611 176.600 0.352 0.000 1.035 54 K CA -0.088 56.288 56.287 0.149 0.000 0.973 54 K CB 0.165 32.637 32.500 -0.047 0.000 0.957 54 K HN 0.386 nan 8.250 nan 0.000 0.474 55 L N 4.685 126.082 121.223 0.290 0.000 2.325 55 L HA 0.449 4.803 4.340 0.022 0.000 0.278 55 L C -0.255 176.906 176.870 0.484 0.000 1.023 55 L CA -1.195 53.861 54.840 0.360 0.000 0.811 55 L CB 0.905 43.081 42.059 0.195 0.000 1.249 55 L HN 0.566 nan 8.230 nan 0.000 0.431 56 F N 2.246 122.415 119.950 0.364 0.000 2.420 56 F HA 0.253 4.792 4.527 0.020 0.000 0.352 56 F C 0.011 175.922 175.800 0.185 0.000 1.108 56 F CA -0.317 57.894 58.000 0.352 0.000 1.162 56 F CB 0.627 39.733 39.000 0.177 0.000 1.118 56 F HN 0.363 nan 8.300 nan 0.000 0.510 57 D N 4.988 125.035 120.400 -0.588 0.000 2.414 57 D HA 0.368 5.022 4.640 0.022 0.000 0.232 57 D C 0.616 176.378 176.300 -0.896 0.000 1.070 57 D CA -0.036 53.649 54.000 -0.526 0.000 0.839 57 D CB 1.833 42.486 40.800 -0.246 0.000 1.079 57 D HN 0.701 nan 8.370 nan 0.000 0.521 58 A N 2.611 124.955 122.820 -0.793 0.000 1.969 58 A HA -0.115 4.218 4.320 0.022 0.000 0.218 58 A C 2.112 179.413 177.584 -0.472 0.000 1.169 58 A CA 1.127 52.700 52.037 -0.773 0.000 0.635 58 A CB -0.123 18.243 19.000 -1.057 0.000 0.810 58 A HN 0.531 nan 8.150 nan 0.000 0.445 59 S N 0.164 115.672 115.700 -0.319 0.000 2.440 59 S HA -0.125 4.359 4.470 0.022 0.000 0.238 59 S C 0.838 175.369 174.600 -0.115 0.000 1.010 59 S CA 1.435 59.534 58.200 -0.167 0.000 0.972 59 S CB -0.230 62.895 63.200 -0.126 0.000 0.774 59 S HN 0.613 nan 8.310 nan 0.000 0.501 60 D N 0.319 120.631 120.400 -0.147 0.000 2.395 60 D HA 0.189 4.843 4.640 0.022 0.000 0.213 60 D C -0.020 176.263 176.300 -0.028 0.000 1.110 60 D CA 0.160 54.113 54.000 -0.079 0.000 0.835 60 D CB 0.528 41.276 40.800 -0.088 0.000 0.965 60 D HN 0.162 nan 8.370 nan 0.000 0.505 61 S N 0.141 115.836 115.700 -0.008 0.000 2.449 61 S HA 0.251 4.734 4.470 0.022 0.000 0.310 61 S C 1.255 175.954 174.600 0.165 0.000 1.096 61 S CA -0.541 57.735 58.200 0.126 0.000 1.095 61 S CB 1.204 64.568 63.200 0.273 0.000 1.007 61 S HN 0.061 nan 8.310 nan 0.000 0.474 62 S N 3.085 118.873 115.700 0.146 0.000 2.470 62 S HA -0.038 4.445 4.470 0.022 0.000 0.225 62 S C 1.482 176.177 174.600 0.158 0.000 1.006 62 S CA 0.731 59.011 58.200 0.132 0.000 0.934 62 S CB -0.320 62.935 63.200 0.092 0.000 0.778 62 S HN 0.773 nan 8.310 nan 0.000 0.517 63 S N -0.201 115.613 115.700 0.189 0.000 2.548 63 S HA 0.194 4.677 4.470 0.022 0.000 0.215 63 S C 0.315 175.054 174.600 0.230 0.000 0.976 63 S CA -0.724 57.583 58.200 0.179 0.000 0.908 63 S CB -0.913 62.380 63.200 0.156 0.000 0.781 63 S HN 0.612 nan 8.310 nan 0.000 0.519 64 Y N 3.521 123.934 120.300 0.187 0.000 2.717 64 Y HA 0.251 4.813 4.550 0.021 0.000 0.330 64 Y C -0.106 175.896 175.900 0.170 0.000 1.217 64 Y CA 0.167 58.405 58.100 0.229 0.000 1.506 64 Y CB 0.415 39.037 38.460 0.270 0.000 1.268 64 Y HN -0.062 nan 8.280 nan 0.000 0.561 65 K N 6.792 126.878 120.400 -0.523 0.000 2.502 65 K HA 0.108 4.441 4.320 0.022 0.000 0.254 65 K C -0.795 175.334 176.600 -0.786 0.000 0.947 65 K CA -0.709 55.288 56.287 -0.483 0.000 0.834 65 K CB 1.020 33.408 32.500 -0.186 0.000 1.112 65 K HN 0.830 nan 8.250 nan 0.000 0.427 66 H N 3.075 121.677 119.070 -0.780 0.000 2.771 66 H HA 0.081 4.649 4.556 0.020 0.000 0.364 66 H C -0.355 174.867 175.328 -0.178 0.000 1.133 66 H CA 1.147 56.953 56.048 -0.404 0.000 1.423 66 H CB 1.094 30.809 29.762 -0.078 0.000 1.425 66 H HN 0.715 nan 8.280 nan 0.000 0.606 67 N N 1.572 119.804 118.700 -0.779 0.000 3.137 67 N HA -0.004 4.749 4.740 0.022 0.000 0.265 67 N C 0.955 176.084 175.510 -0.635 0.000 0.926 67 N CA 0.834 53.580 53.050 -0.507 0.000 1.169 67 N CB 0.262 38.599 38.487 -0.250 0.000 1.394 67 N HN 0.835 nan 8.380 nan 0.000 1.009 68 G N 1.007 109.555 108.800 -0.420 0.000 2.159 68 G HA2 -0.215 3.758 3.960 0.022 0.000 0.256 68 G HA3 -0.215 3.758 3.960 0.022 0.000 0.256 68 G C -0.088 174.789 174.900 -0.038 0.000 0.977 68 G CA 0.800 45.769 45.100 -0.218 0.000 0.652 68 G HN 0.475 nan 8.290 nan 0.000 0.531 69 T N 1.527 116.064 114.554 -0.028 0.000 2.902 69 T HA 0.382 4.745 4.350 0.022 0.000 0.301 69 T C 0.576 175.304 174.700 0.047 0.000 1.012 69 T CA 0.331 62.429 62.100 -0.004 0.000 1.151 69 T CB 1.057 69.908 68.868 -0.027 0.000 0.946 69 T HN 0.446 nan 8.240 nan 0.000 0.542 70 E N 1.827 122.050 120.200 0.039 0.000 2.383 70 E HA 0.464 4.828 4.350 0.022 0.000 0.264 70 E C -0.112 176.488 176.600 -0.000 0.000 1.050 70 E CA -0.369 56.059 56.400 0.046 0.000 0.896 70 E CB 0.535 30.254 29.700 0.030 0.000 0.982 70 E HN 0.511 nan 8.360 nan 0.000 0.424 71 L N -0.656 120.551 121.223 -0.026 0.000 2.482 71 L HA 0.635 4.989 4.340 0.022 0.000 0.263 71 L C -1.070 175.737 176.870 -0.105 0.000 0.957 71 L CA -0.684 54.116 54.840 -0.065 0.000 0.836 71 L CB 2.470 44.487 42.059 -0.071 0.000 1.324 71 L HN 0.269 nan 8.230 nan 0.000 0.406 72 T N 4.732 119.220 114.554 -0.110 0.000 2.786 72 T HA 0.610 4.973 4.350 0.022 0.000 0.283 72 T C -0.422 174.169 174.700 -0.182 0.000 0.992 72 T CA -0.236 61.779 62.100 -0.141 0.000 0.954 72 T CB 1.142 69.950 68.868 -0.100 0.000 0.934 72 T HN 0.487 nan 8.240 nan 0.000 0.440 73 L N 4.223 125.288 121.223 -0.264 0.000 2.294 73 L HA 0.528 4.881 4.340 0.022 0.000 0.283 73 L C 0.427 176.998 176.870 -0.499 0.000 1.015 73 L CA -0.720 53.880 54.840 -0.399 0.000 0.831 73 L CB 1.043 42.852 42.059 -0.416 0.000 1.217 73 L HN 0.337 nan 8.230 nan 0.000 0.420 74 R N 2.970 123.199 120.500 -0.450 0.000 2.265 74 R HA 0.577 4.930 4.340 0.022 0.000 0.319 74 R C -1.299 174.780 176.300 -0.367 0.000 1.006 74 R CA -0.504 55.421 56.100 -0.290 0.000 0.880 74 R CB 1.215 31.435 30.300 -0.133 0.000 1.077 74 R HN 0.348 nan 8.270 nan 0.000 0.454 75 Y N -0.570 119.784 120.300 0.090 0.000 2.630 75 Y HA 0.199 4.762 4.550 0.021 0.000 0.337 75 Y C 1.452 177.402 175.900 0.084 0.000 1.051 75 Y CA -0.908 57.259 58.100 0.111 0.000 1.121 75 Y CB 1.710 40.276 38.460 0.178 0.000 1.299 75 Y HN 0.499 nan 8.280 nan 0.000 0.498 76 S N -0.373 115.483 115.700 0.260 0.000 2.383 76 S HA -0.187 4.296 4.470 0.022 0.000 0.229 76 S C 1.715 176.384 174.600 0.116 0.000 1.030 76 S CA 2.133 60.420 58.200 0.146 0.000 1.002 76 S CB -0.479 62.793 63.200 0.120 0.000 0.829 76 S HN 0.890 nan 8.310 nan 0.000 0.467 77 T N -1.918 112.711 114.554 0.124 0.000 3.044 77 T HA 0.527 4.891 4.350 0.022 0.000 0.250 77 T C 0.701 175.422 174.700 0.034 0.000 1.081 77 T CA 0.488 62.616 62.100 0.046 0.000 1.040 77 T CB 0.551 69.404 68.868 -0.026 0.000 0.962 77 T HN 0.474 nan 8.240 nan 0.000 0.506 78 G N -0.395 108.490 108.800 0.142 0.000 2.320 78 G HA2 0.477 4.451 3.960 0.022 0.000 0.296 78 G HA3 0.477 4.451 3.960 0.022 0.000 0.296 78 G C -1.643 173.450 174.900 0.321 0.000 1.306 78 G CA -0.606 44.604 45.100 0.185 0.000 0.836 78 G HN 0.213 nan 8.290 nan 0.000 0.517 79 T N -0.249 114.472 114.554 0.277 0.000 2.900 79 T HA 0.746 5.109 4.350 0.022 0.000 0.295 79 T C -0.301 174.419 174.700 0.032 0.000 1.044 79 T CA -0.186 61.996 62.100 0.137 0.000 0.995 79 T CB 1.657 70.544 68.868 0.031 0.000 1.072 79 T HN 1.663 nan 8.240 nan 0.000 0.473 80 V N -0.561 119.245 119.914 -0.179 0.000 2.914 80 V HA 0.983 5.117 4.120 0.022 0.000 0.314 80 V C -0.573 175.294 176.094 -0.378 0.000 1.084 80 V CA -0.665 61.370 62.300 -0.442 0.000 0.963 80 V CB 2.116 33.366 31.823 -0.955 0.000 1.025 80 V HN 0.826 nan 8.190 nan 0.000 0.432 81 S N 0.947 116.430 115.700 -0.362 0.000 2.549 81 S HA 1.019 5.503 4.470 0.022 0.000 0.280 81 S C 0.127 174.576 174.600 -0.251 0.000 1.109 81 S CA 0.111 58.158 58.200 -0.254 0.000 0.905 81 S CB 1.799 64.904 63.200 -0.158 0.000 1.081 81 S HN 1.701 nan 8.310 nan 0.000 0.477 82 G N 0.989 109.682 108.800 -0.179 0.000 2.529 82 G HA2 0.655 4.628 3.960 0.022 0.000 0.238 82 G HA3 0.655 4.628 3.960 0.022 0.000 0.238 82 G C -1.999 172.883 174.900 -0.029 0.000 1.207 82 G CA -0.556 44.450 45.100 -0.157 0.000 0.928 82 G HN 0.810 nan 8.290 nan 0.000 0.495 83 F N -1.101 118.796 119.950 -0.087 0.000 2.643 83 F HA 0.842 5.378 4.527 0.015 0.000 0.314 83 F C -0.691 175.029 175.800 -0.134 0.000 1.096 83 F CA -1.548 56.396 58.000 -0.094 0.000 0.953 83 F CB 1.132 40.092 39.000 -0.067 0.000 1.345 83 F HN 0.433 nan 8.300 nan 0.000 0.468 84 L N 1.890 123.119 121.223 0.011 0.000 2.417 84 L HA 0.585 4.939 4.340 0.022 0.000 0.268 84 L C 0.013 176.793 176.870 -0.150 0.000 1.158 84 L CA -0.115 54.637 54.840 -0.145 0.000 0.819 84 L CB 1.384 43.375 42.059 -0.114 0.000 1.112 84 L HN 0.804 nan 8.230 nan 0.000 0.458 85 S N 1.027 116.478 115.700 -0.415 0.000 2.556 85 S HA 0.380 4.863 4.470 0.022 0.000 0.271 85 S C -1.338 172.950 174.600 -0.520 0.000 1.135 85 S CA -0.648 57.303 58.200 -0.414 0.000 0.858 85 S CB 2.384 65.333 63.200 -0.418 0.000 1.114 85 S HN 0.568 nan 8.310 nan 0.000 0.468 86 Q N 1.447 121.094 119.800 -0.256 0.000 2.353 86 Q HA 0.615 4.969 4.340 0.022 0.000 0.268 86 Q C -1.866 174.225 176.000 0.153 0.000 1.045 86 Q CA -0.469 55.301 55.803 -0.055 0.000 0.811 86 Q CB 1.530 30.224 28.738 -0.074 0.000 1.305 86 Q HN 0.681 nan 8.270 nan 0.000 0.447 87 D N 2.158 122.743 120.400 0.308 0.000 2.713 87 D HA 0.351 5.004 4.640 0.022 0.000 0.306 87 D C -1.279 175.120 176.300 0.165 0.000 1.299 87 D CA -0.489 53.691 54.000 0.299 0.000 0.823 87 D CB 1.465 42.537 40.800 0.453 0.000 1.353 87 D HN 0.584 nan 8.370 nan 0.000 0.447 88 I N 1.920 122.562 120.570 0.120 0.000 2.352 88 I HA 0.289 4.473 4.170 0.022 0.000 0.290 88 I C 0.014 176.136 176.117 0.008 0.000 1.036 88 I CA -0.207 61.132 61.300 0.064 0.000 1.336 88 I CB 0.625 38.671 38.000 0.077 0.000 1.407 88 I HN 0.154 nan 8.210 nan 0.000 0.497 89 I N 5.942 126.498 120.570 -0.023 0.000 2.377 89 I HA 0.284 4.468 4.170 0.022 0.000 0.293 89 I C -0.197 175.912 176.117 -0.012 0.000 0.987 89 I CA -0.420 60.842 61.300 -0.064 0.000 1.185 89 I CB 1.793 39.716 38.000 -0.128 0.000 1.341 89 I HN 0.451 nan 8.210 nan 0.000 0.455 90 T N 5.665 120.221 114.554 0.003 0.000 2.756 90 T HA 0.443 4.807 4.350 0.022 0.000 0.290 90 T C -0.219 174.506 174.700 0.041 0.000 0.985 90 T CA -0.511 61.605 62.100 0.026 0.000 0.955 90 T CB 1.239 70.128 68.868 0.035 0.000 0.930 90 T HN 0.261 nan 8.240 nan 0.000 0.451 91 V N 1.942 121.885 119.914 0.048 0.000 2.325 91 V HA 0.613 4.746 4.120 0.022 0.000 0.280 91 V C 1.054 177.172 176.094 0.040 0.000 1.016 91 V CA -1.016 61.328 62.300 0.072 0.000 0.818 91 V CB 0.650 32.532 31.823 0.099 0.000 1.019 91 V HN 1.164 nan 8.190 nan 0.000 0.434 92 G N 3.171 111.994 108.800 0.038 0.000 2.412 92 G HA2 0.097 4.070 3.960 0.022 0.000 0.297 92 G HA3 0.097 4.070 3.960 0.022 0.000 0.297 92 G C 1.238 176.150 174.900 0.020 0.000 0.965 92 G CA 0.999 46.111 45.100 0.020 0.000 1.134 92 G HN 2.262 nan 8.290 nan 0.000 0.511 93 G N -1.371 107.444 108.800 0.025 0.000 2.284 93 G HA2 -0.250 3.723 3.960 0.022 0.000 0.230 93 G HA3 -0.250 3.723 3.960 0.022 0.000 0.230 93 G C 0.494 175.406 174.900 0.021 0.000 1.021 93 G CA 0.183 45.296 45.100 0.023 0.000 0.619 93 G HN 1.250 nan 8.290 nan 0.000 0.510 94 I N 2.486 123.069 120.570 0.022 0.000 2.395 94 I HA 0.433 4.616 4.170 0.022 0.000 0.289 94 I C 0.138 176.267 176.117 0.020 0.000 1.023 94 I CA -0.128 61.183 61.300 0.019 0.000 1.350 94 I CB 1.576 39.587 38.000 0.017 0.000 1.409 94 I HN 0.025 nan 8.210 nan 0.000 0.507 95 T N 6.333 120.897 114.554 0.016 0.000 2.779 95 T HA 0.571 4.934 4.350 0.022 0.000 0.280 95 T C -0.359 174.348 174.700 0.013 0.000 0.987 95 T CA -0.562 61.548 62.100 0.018 0.000 0.966 95 T CB 1.363 70.245 68.868 0.022 0.000 0.933 95 T HN 0.389 nan 8.240 nan 0.000 0.442 96 V N 0.944 120.865 119.914 0.012 0.000 2.789 96 V HA 0.718 4.851 4.120 0.022 0.000 0.311 96 V C 0.171 176.277 176.094 0.019 0.000 1.073 96 V CA -0.965 61.341 62.300 0.010 0.000 0.921 96 V CB 1.602 33.428 31.823 0.004 0.000 1.009 96 V HN 0.768 nan 8.190 nan 0.000 0.426 100 M N 4.616 124.279 119.600 0.105 0.000 2.108 100 M HA 0.493 4.986 4.480 0.022 0.000 0.354 100 M C -0.908 175.455 176.300 0.105 0.000 1.229 100 M CA -0.221 55.105 55.300 0.042 0.000 1.081 100 M CB -0.261 32.331 32.600 -0.013 0.000 1.606 100 M HN 0.646 nan 8.290 nan 0.000 0.467 101 F N 0.489 120.391 119.950 -0.080 0.000 2.629 101 F HA 0.891 5.432 4.527 0.022 0.000 0.316 101 F C 0.021 175.759 175.800 -0.104 0.000 1.081 101 F CA -1.408 56.534 58.000 -0.098 0.000 0.954 101 F CB 0.813 39.710 39.000 -0.171 0.000 1.337 101 F HN 0.501 nan 8.300 nan 0.000 0.474 102 G N 0.574 109.380 108.800 0.010 0.000 2.353 102 G HA2 0.415 4.389 3.960 0.022 0.000 0.284 102 G HA3 0.415 4.389 3.960 0.022 0.000 0.284 102 G C -1.275 173.542 174.900 -0.138 0.000 1.172 102 G CA -0.552 44.470 45.100 -0.130 0.000 0.854 102 G HN 0.757 nan 8.290 nan 0.000 0.485 103 E N 1.801 121.712 120.200 -0.480 0.000 2.014 103 E HA 0.236 4.599 4.350 0.022 0.000 0.275 103 E C -0.298 176.019 176.600 -0.472 0.000 0.997 103 E CA -0.410 55.708 56.400 -0.469 0.000 0.804 103 E CB 1.435 30.609 29.700 -0.877 0.000 1.090 103 E HN 0.202 nan 8.360 nan 0.000 0.401 104 V N 3.839 123.615 119.914 -0.230 0.000 2.479 104 V HA -0.020 4.114 4.120 0.022 0.000 0.281 104 V C 1.393 177.362 176.094 -0.208 0.000 1.031 104 V CA 0.749 62.876 62.300 -0.288 0.000 1.038 104 V CB 0.979 32.546 31.823 -0.426 0.000 0.981 104 V HN 0.813 nan 8.190 nan 0.000 0.478 105 T N 0.910 115.346 114.554 -0.196 0.000 2.985 105 T HA 0.290 4.654 4.350 0.022 0.000 0.254 105 T C 0.358 174.906 174.700 -0.254 0.000 1.021 105 T CA -0.122 61.920 62.100 -0.096 0.000 0.957 105 T CB 0.226 69.135 68.868 0.069 0.000 1.047 105 T HN 0.610 nan 8.240 nan 0.000 0.511 106 E N 0.945 120.879 120.200 -0.443 0.000 2.255 106 E HA 0.527 4.890 4.350 0.022 0.000 0.256 106 E C -1.588 174.565 176.600 -0.745 0.000 0.887 106 E CA -0.228 55.672 56.400 -0.833 0.000 0.782 106 E CB 2.072 31.499 29.700 -0.454 0.000 1.214 106 E HN 0.252 nan 8.360 nan 0.000 0.417 107 M N 5.095 124.165 119.600 -0.884 0.000 2.031 107 M HA 0.331 4.825 4.480 0.022 0.000 0.273 107 M C -2.729 173.527 176.300 -0.073 0.000 0.904 107 M CA -2.033 53.002 55.300 -0.443 0.000 0.963 107 M CB 1.561 33.945 32.600 -0.361 0.000 1.707 107 M HN 0.181 nan 8.290 nan 0.000 0.427 108 P HA 0.135 nan 4.420 nan 0.000 0.271 108 P C 0.108 177.586 177.300 0.297 0.000 1.218 108 P CA 0.128 63.393 63.100 0.275 0.000 0.780 108 P CB 0.861 32.698 31.700 0.228 0.000 0.901 109 A N 3.709 126.665 122.820 0.227 0.000 1.978 109 A HA -0.101 4.233 4.320 0.022 0.000 0.220 109 A C 1.185 178.813 177.584 0.074 0.000 1.170 109 A CA 1.257 53.386 52.037 0.153 0.000 0.636 109 A CB -0.858 18.207 19.000 0.108 0.000 0.810 109 A HN 0.543 nan 8.150 nan 0.000 0.448 110 L N 0.358 121.612 121.223 0.051 0.000 2.276 110 L HA 0.328 4.682 4.340 0.022 0.000 0.286 110 L C -1.700 175.122 176.870 -0.079 0.000 1.024 110 L CA -1.352 53.462 54.840 -0.043 0.000 0.826 110 L CB 2.225 44.261 42.059 -0.038 0.000 1.211 110 L HN 0.116 nan 8.230 nan 0.000 0.422 111 P HA 0.099 nan 4.420 nan 0.000 0.275 111 P C 1.179 178.250 177.300 -0.382 0.000 1.310 111 P CA 0.118 62.992 63.100 -0.377 0.000 0.904 111 P CB 0.285 31.703 31.700 -0.471 0.000 1.381 112 F N -0.288 119.655 119.950 -0.011 0.000 2.408 112 F HA -0.035 4.504 4.527 0.020 0.000 0.300 112 F C 2.412 178.229 175.800 0.028 0.000 1.090 112 F CA 0.990 58.974 58.000 -0.027 0.000 1.427 112 F CB -0.909 38.093 39.000 0.003 0.000 1.070 112 F HN -0.144 nan 8.300 nan 0.000 0.549 113 M N -0.631 119.037 119.600 0.113 0.000 2.394 113 M HA -0.056 4.438 4.480 0.022 0.000 0.264 113 M C 1.894 178.135 176.300 -0.097 0.000 1.073 113 M CA 1.196 56.505 55.300 0.015 0.000 1.111 113 M CB -0.608 31.968 32.600 -0.040 0.000 1.401 113 M HN 0.247 nan 8.290 nan 0.000 0.448 114 L N -0.526 120.627 121.223 -0.116 0.000 2.509 114 L HA 0.133 4.487 4.340 0.022 0.000 0.222 114 L C 1.102 177.865 176.870 -0.179 0.000 1.123 114 L CA -0.438 54.316 54.840 -0.142 0.000 0.856 114 L CB -0.522 41.454 42.059 -0.138 0.000 0.985 114 L HN 0.053 nan 8.230 nan 0.000 0.456 115 A N 0.262 122.931 122.820 -0.253 0.000 2.409 115 A HA 0.116 4.449 4.320 0.022 0.000 0.262 115 A C 1.064 178.406 177.584 -0.403 0.000 1.113 115 A CA -0.247 51.450 52.037 -0.566 0.000 0.790 115 A CB 0.432 18.735 19.000 -1.162 0.000 1.046 115 A HN 0.105 nan 8.150 nan 0.000 0.496 116 E N 1.586 121.518 120.200 -0.447 0.000 2.230 116 E HA 0.017 4.380 4.350 0.022 0.000 0.192 116 E C 0.243 176.541 176.600 -0.503 0.000 0.987 116 E CA 0.426 56.536 56.400 -0.483 0.000 0.841 116 E CB -0.111 29.205 29.700 -0.640 0.000 0.783 116 E HN 0.755 nan 8.360 nan 0.000 0.481 117 F N 0.453 120.155 119.950 -0.415 0.000 2.410 117 F HA 0.244 4.784 4.527 0.022 0.000 0.334 117 F C 1.005 176.639 175.800 -0.275 0.000 1.134 117 F CA -0.653 57.108 58.000 -0.398 0.000 1.227 117 F CB 0.587 39.420 39.000 -0.278 0.000 1.194 117 F HN -0.316 nan 8.300 nan 0.000 0.571 118 D N 1.139 121.488 120.400 -0.084 0.000 2.259 118 D HA 0.187 4.840 4.640 0.022 0.000 0.216 118 D C 0.936 177.098 176.300 -0.230 0.000 0.961 118 D CA 1.126 55.030 54.000 -0.159 0.000 0.878 118 D CB 0.155 41.060 40.800 0.175 0.000 1.009 118 D HN 0.732 nan 8.370 nan 0.000 0.490 119 G N -0.268 108.370 108.800 -0.270 0.000 3.022 119 G HA2 0.541 4.515 3.960 0.022 0.000 0.284 119 G HA3 0.541 4.515 3.960 0.022 0.000 0.284 119 G C -1.407 172.965 174.900 -0.880 0.000 1.375 119 G CA -0.327 44.281 45.100 -0.821 0.000 0.902 119 G HN -0.031 nan 8.290 nan 0.000 0.538 120 V N -0.500 118.629 119.914 -1.308 0.000 2.789 120 V HA 0.570 4.703 4.120 0.022 0.000 0.311 120 V C -0.697 174.974 176.094 -0.705 0.000 1.073 120 V CA -0.636 61.082 62.300 -0.971 0.000 0.921 120 V CB 2.035 33.283 31.823 -0.958 0.000 1.009 120 V HN 0.512 nan 8.190 nan 0.000 0.426 121 V N 3.283 122.852 119.914 -0.576 0.000 2.304 121 V HA 0.543 4.676 4.120 0.022 0.000 0.278 121 V C 0.744 176.706 176.094 -0.220 0.000 1.018 121 V CA -0.436 61.616 62.300 -0.413 0.000 0.814 121 V CB 1.476 32.957 31.823 -0.569 0.000 1.021 121 V HN 0.994 nan 8.190 nan 0.000 0.440 122 G N 5.114 113.851 108.800 -0.104 0.000 2.361 122 G HA2 0.386 4.359 3.960 0.022 0.000 0.260 122 G HA3 0.386 4.359 3.960 0.022 0.000 0.260 122 G C 0.480 175.373 174.900 -0.012 0.000 1.261 122 G CA -0.372 44.721 45.100 -0.011 0.000 0.897 122 G HN 0.522 nan 8.290 nan 0.000 0.499 123 M N 2.860 122.445 119.600 -0.025 0.000 2.404 123 M HA 0.201 4.694 4.480 0.022 0.000 0.271 123 M C 1.285 177.675 176.300 0.149 0.000 1.128 123 M CA -0.711 54.521 55.300 -0.114 0.000 0.982 123 M CB 0.243 32.629 32.600 -0.356 0.000 1.445 123 M HN 0.524 nan 8.290 nan 0.000 0.495 124 G N 0.022 108.936 108.800 0.191 0.000 2.535 124 G HA2 0.498 4.471 3.960 0.022 0.000 0.282 124 G HA3 0.498 4.471 3.960 0.022 0.000 0.282 124 G C -0.734 174.198 174.900 0.053 0.000 1.350 124 G CA -0.458 44.791 45.100 0.248 0.000 1.039 124 G HN 0.147 nan 8.290 nan 0.000 0.509 125 F N -1.227 118.726 119.950 0.005 0.000 2.378 125 F HA 0.364 4.904 4.527 0.022 0.000 0.325 125 F C 1.604 177.411 175.800 0.011 0.000 1.097 125 F CA -0.633 57.354 58.000 -0.022 0.000 1.079 125 F CB 1.584 40.499 39.000 -0.142 0.000 1.240 125 F HN 0.290 nan 8.300 nan 0.000 0.519 126 I N 0.767 121.460 120.570 0.205 0.000 2.423 126 I HA -0.267 3.916 4.170 0.022 0.000 0.254 126 I C 1.617 177.790 176.117 0.093 0.000 1.151 126 I CA 1.418 62.790 61.300 0.120 0.000 1.421 126 I CB -0.046 38.009 38.000 0.091 0.000 1.079 126 I HN 0.682 nan 8.210 nan 0.000 0.431 127 E N 0.293 120.551 120.200 0.097 0.000 2.204 127 E HA -0.217 4.146 4.350 0.022 0.000 0.195 127 E C 1.755 178.377 176.600 0.037 0.000 0.990 127 E CA 0.938 57.358 56.400 0.034 0.000 0.821 127 E CB -0.003 29.679 29.700 -0.030 0.000 0.750 127 E HN 0.516 nan 8.360 nan 0.000 0.477 128 Q N -0.679 119.167 119.800 0.075 0.000 2.282 128 Q HA 0.294 4.648 4.340 0.022 0.000 0.206 128 Q C -0.095 175.948 176.000 0.071 0.000 0.878 128 Q CA 0.104 55.950 55.803 0.072 0.000 0.944 128 Q CB 0.930 29.731 28.738 0.105 0.000 1.100 128 Q HN 0.134 nan 8.270 nan 0.000 0.509 129 A N 1.868 124.731 122.820 0.071 0.000 2.451 129 A HA 0.248 4.581 4.320 0.022 0.000 0.266 129 A C 0.247 177.849 177.584 0.031 0.000 1.119 129 A CA -0.272 51.801 52.037 0.060 0.000 0.786 129 A CB 0.059 19.096 19.000 0.062 0.000 1.061 129 A HN 0.110 nan 8.150 nan 0.000 0.503 130 I N 2.283 122.864 120.570 0.017 0.000 2.556 130 I HA 0.281 4.464 4.170 0.022 0.000 0.284 130 I C 1.481 177.593 176.117 -0.008 0.000 1.114 130 I CA 1.598 62.891 61.300 -0.011 0.000 1.418 130 I CB -0.094 37.880 38.000 -0.043 0.000 1.394 130 I HN 1.100 nan 8.210 nan 0.000 0.552 131 G N 5.959 114.752 108.800 -0.013 0.000 2.143 131 G HA2 -0.351 3.622 3.960 0.022 0.000 0.249 131 G HA3 -0.351 3.622 3.960 0.022 0.000 0.249 131 G C 0.901 175.798 174.900 -0.005 0.000 0.981 131 G CA 0.362 45.455 45.100 -0.013 0.000 0.665 131 G HN 0.663 nan 8.290 nan 0.000 0.528 132 R N -2.203 118.299 120.500 0.004 0.000 3.741 132 R HA -0.186 4.168 4.340 0.022 0.000 0.292 132 R C 0.911 177.219 176.300 0.013 0.000 1.176 132 R CA 1.145 57.251 56.100 0.011 0.000 0.794 132 R CB -2.034 28.270 30.300 0.006 0.000 1.213 132 R HN 1.597 nan 8.270 nan 0.000 0.494 133 V N 1.020 120.942 119.914 0.014 0.000 2.521 133 V HA 0.165 4.299 4.120 0.022 0.000 0.286 133 V C 0.516 176.628 176.094 0.030 0.000 1.034 133 V CA 0.170 62.478 62.300 0.015 0.000 1.045 133 V CB 1.137 32.964 31.823 0.007 0.000 0.974 133 V HN 0.314 nan 8.190 nan 0.000 0.480 134 T N 10.304 124.874 114.554 0.027 0.000 2.822 134 T HA 0.135 4.499 4.350 0.022 0.000 0.288 134 T C -2.338 172.388 174.700 0.043 0.000 0.991 134 T CA -0.029 62.092 62.100 0.034 0.000 1.176 134 T CB 0.263 69.145 68.868 0.023 0.000 0.951 134 T HN 0.742 nan 8.240 nan 0.000 0.526 135 P HA 0.242 nan 4.420 nan 0.000 0.272 135 P C 1.233 178.569 177.300 0.060 0.000 1.223 135 P CA -0.597 62.541 63.100 0.063 0.000 0.784 135 P CB 0.612 32.359 31.700 0.078 0.000 0.923 136 I N 1.280 121.884 120.570 0.056 0.000 2.185 136 I HA -0.321 3.863 4.170 0.022 0.000 0.246 136 I C 1.830 177.995 176.117 0.080 0.000 1.088 136 I CA 1.720 63.052 61.300 0.053 0.000 1.347 136 I CB -0.208 37.815 38.000 0.037 0.000 1.041 136 I HN 0.238 nan 8.210 nan 0.000 0.415 137 F N 1.792 121.707 119.950 -0.057 0.000 2.186 137 F HA -0.240 4.300 4.527 0.022 0.000 0.299 137 F C 1.931 177.729 175.800 -0.003 0.000 1.090 137 F CA 2.077 60.045 58.000 -0.053 0.000 1.307 137 F CB -0.477 38.461 39.000 -0.103 0.000 1.019 137 F HN 0.173 nan 8.300 nan 0.000 0.489 138 D N -0.337 120.076 120.400 0.022 0.000 2.123 138 D HA -0.202 4.452 4.640 0.022 0.000 0.196 138 D C 1.841 178.089 176.300 -0.085 0.000 0.992 138 D CA 1.707 55.684 54.000 -0.038 0.000 0.833 138 D CB -0.473 40.345 40.800 0.030 0.000 0.954 138 D HN 0.406 nan 8.370 nan 0.000 0.455 139 N N -0.309 118.359 118.700 -0.054 0.000 2.188 139 N HA -0.044 4.710 4.740 0.022 0.000 0.184 139 N C 1.688 177.144 175.510 -0.091 0.000 1.018 139 N CA 0.457 53.476 53.050 -0.051 0.000 0.858 139 N CB 0.080 38.558 38.487 -0.016 0.000 0.989 139 N HN 0.146 nan 8.380 nan 0.000 0.426 140 I N 0.719 121.201 120.570 -0.147 0.000 2.252 140 I HA -0.210 3.973 4.170 0.022 0.000 0.245 140 I C 1.704 177.669 176.117 -0.253 0.000 1.102 140 I CA 0.585 61.773 61.300 -0.186 0.000 1.385 140 I CB -0.181 37.709 38.000 -0.183 0.000 1.064 140 I HN 0.132 nan 8.210 nan 0.000 0.414 141 I N 0.715 121.053 120.570 -0.386 0.000 2.151 141 I HA -0.291 3.892 4.170 0.022 0.000 0.243 141 I C 2.682 178.711 176.117 -0.147 0.000 1.080 141 I CA 1.549 62.668 61.300 -0.301 0.000 1.339 141 I CB -1.454 36.366 38.000 -0.299 0.000 1.039 141 I HN 0.149 nan 8.210 nan 0.000 0.409 142 S N 0.049 115.683 115.700 -0.110 0.000 2.420 142 S HA -0.240 4.243 4.470 0.022 0.000 0.237 142 S C 1.841 176.411 174.600 -0.050 0.000 1.023 142 S CA 1.108 59.271 58.200 -0.062 0.000 0.991 142 S CB -0.298 62.874 63.200 -0.045 0.000 0.792 142 S HN 0.543 nan 8.310 nan 0.000 0.488 143 Q N -0.097 119.668 119.800 -0.060 0.000 2.378 143 Q HA 0.111 4.465 4.340 0.022 0.000 0.205 143 Q C 1.236 177.214 176.000 -0.035 0.000 0.954 143 Q CA 0.339 56.117 55.803 -0.041 0.000 0.901 143 Q CB -0.119 28.595 28.738 -0.040 0.000 0.981 143 Q HN 0.617 nan 8.270 nan 0.000 0.483 144 G N 1.107 109.880 108.800 -0.046 0.000 2.366 144 G HA2 -0.251 3.723 3.960 0.022 0.000 0.299 144 G HA3 -0.251 3.723 3.960 0.022 0.000 0.299 144 G C 0.587 175.473 174.900 -0.022 0.000 1.020 144 G CA 0.515 45.595 45.100 -0.033 0.000 1.026 144 G HN 0.394 nan 8.290 nan 0.000 0.512 145 V N -3.137 116.761 119.914 -0.026 0.000 3.379 145 V HA 0.494 4.628 4.120 0.022 0.000 0.249 145 V C 1.476 177.571 176.094 0.001 0.000 1.184 145 V CA 0.423 62.717 62.300 -0.010 0.000 1.106 145 V CB -0.108 31.710 31.823 -0.009 0.000 0.826 145 V HN 0.352 nan 8.190 nan 0.000 0.465 146 L N 1.410 122.631 121.223 -0.003 0.000 2.380 146 L HA 0.309 4.662 4.340 0.022 0.000 0.273 146 L C 1.738 178.629 176.870 0.035 0.000 1.138 146 L CA -0.020 54.836 54.840 0.027 0.000 0.832 146 L CB 0.556 42.639 42.059 0.041 0.000 1.124 146 L HN 0.101 nan 8.230 nan 0.000 0.454 147 K N 1.495 121.924 120.400 0.049 0.000 2.009 147 K HA -0.095 4.238 4.320 0.022 0.000 0.210 147 K C 0.144 176.775 176.600 0.051 0.000 1.049 147 K CA 1.557 57.871 56.287 0.046 0.000 0.929 147 K CB 0.156 32.688 32.500 0.052 0.000 0.714 147 K HN 0.617 nan 8.250 nan 0.000 0.440 148 E N -0.187 120.058 120.200 0.075 0.000 2.277 148 E HA 0.087 4.450 4.350 0.022 0.000 0.266 148 E C -1.328 175.353 176.600 0.136 0.000 0.901 148 E CA -0.389 56.062 56.400 0.084 0.000 0.782 148 E CB 1.784 31.529 29.700 0.075 0.000 1.228 148 E HN -0.031 nan 8.360 nan 0.000 0.424 149 D N 1.637 122.122 120.400 0.140 0.000 3.032 149 D HA 0.097 4.750 4.640 0.022 0.000 0.241 149 D C -0.929 175.587 176.300 0.360 0.000 1.196 149 D CA 0.170 54.306 54.000 0.226 0.000 0.927 149 D CB 0.018 40.910 40.800 0.154 0.000 1.129 149 D HN 0.171 nan 8.370 nan 0.000 0.458 150 V N -1.457 118.680 119.914 0.371 0.000 3.130 150 V HA 0.847 4.981 4.120 0.022 0.000 0.310 150 V C -0.984 175.241 176.094 0.218 0.000 1.158 150 V CA -1.175 61.239 62.300 0.190 0.000 1.029 150 V CB 1.795 33.627 31.823 0.016 0.000 1.057 150 V HN 0.037 nan 8.190 nan 0.000 0.436 151 F N -0.201 119.687 119.950 -0.103 0.000 2.601 151 F HA 0.944 5.485 4.527 0.023 0.000 0.309 151 F C -0.514 175.246 175.800 -0.066 0.000 1.089 151 F CA -0.689 57.203 58.000 -0.180 0.000 0.940 151 F CB 1.560 40.274 39.000 -0.476 0.000 1.273 151 F HN 0.562 nan 8.300 nan 0.000 0.450 152 S N 1.580 117.311 115.700 0.050 0.000 2.568 152 S HA 0.767 5.250 4.470 0.022 0.000 0.293 152 S C -1.696 172.787 174.600 -0.194 0.000 1.089 152 S CA -0.575 57.602 58.200 -0.038 0.000 0.945 152 S CB 1.620 64.847 63.200 0.044 0.000 1.077 152 S HN 0.513 nan 8.310 nan 0.000 0.485 153 F N 1.970 121.682 119.950 -0.397 0.000 2.518 153 F HA 0.481 5.021 4.527 0.022 0.000 0.323 153 F C -0.796 174.638 175.800 -0.610 0.000 1.129 153 F CA -0.675 57.073 58.000 -0.419 0.000 0.920 153 F CB 1.418 40.169 39.000 -0.415 0.000 1.160 153 F HN 0.579 nan 8.300 nan 0.000 0.440 154 Y N 4.602 124.720 120.300 -0.304 0.000 2.331 154 Y HA 0.551 5.115 4.550 0.023 0.000 0.334 154 Y C -2.035 173.901 175.900 0.061 0.000 0.960 154 Y CA -1.368 56.662 58.100 -0.118 0.000 1.130 154 Y CB 0.678 39.173 38.460 0.058 0.000 1.164 154 Y HN 0.419 nan 8.280 nan 0.000 0.458 155 Y N 4.852 124.692 120.300 -0.767 0.000 2.328 155 Y HA 0.305 4.868 4.550 0.022 0.000 0.336 155 Y C 0.073 175.486 175.900 -0.811 0.000 0.960 155 Y CA -1.622 55.992 58.100 -0.810 0.000 1.134 155 Y CB 1.250 39.191 38.460 -0.866 0.000 1.166 155 Y HN 0.646 nan 8.280 nan 0.000 0.464 156 N N 2.222 120.677 118.700 -0.408 0.000 2.530 156 N HA 0.175 4.928 4.740 0.022 0.000 0.277 156 N C 1.053 176.599 175.510 0.059 0.000 1.168 156 N CA -0.135 52.800 53.050 -0.192 0.000 0.979 156 N CB 0.959 39.433 38.487 -0.022 0.000 1.141 156 N HN 0.605 nan 8.380 nan 0.000 0.459 157 R N 0.499 121.036 120.500 0.062 0.000 2.073 157 R HA 0.019 4.372 4.340 0.022 0.000 0.229 157 R C 0.001 176.346 176.300 0.076 0.000 1.120 157 R CA 0.528 56.678 56.100 0.083 0.000 0.967 157 R CB -0.196 30.139 30.300 0.058 0.000 0.862 157 R HN 0.571 nan 8.270 nan 0.000 0.436 158 D N 1.863 122.300 120.400 0.063 0.000 2.348 158 D HA -0.003 4.651 4.640 0.022 0.000 0.253 158 D C -0.548 175.758 176.300 0.011 0.000 1.161 158 D CA 0.296 54.320 54.000 0.039 0.000 0.876 158 D CB 1.096 41.925 40.800 0.047 0.000 1.160 158 D HN 0.083 nan 8.370 nan 0.000 0.459 159 S N 2.269 117.956 115.700 -0.022 0.000 2.080 159 S HA 0.368 4.851 4.470 0.022 0.000 0.162 159 S C 0.575 175.138 174.600 -0.062 0.000 1.618 159 S CA 0.383 58.539 58.200 -0.074 0.000 1.200 159 S CB -0.306 62.811 63.200 -0.138 0.000 1.135 159 S HN 0.645 nan 8.310 nan 0.000 0.455 160 S N 2.307 118.039 115.700 0.053 0.000 1.278 160 S HA -0.179 4.304 4.470 0.022 0.000 0.251 160 S C -0.095 174.567 174.600 0.104 0.000 0.619 160 S CA 0.186 58.430 58.200 0.074 0.000 1.038 160 S CB -2.455 60.782 63.200 0.062 0.000 1.055 160 S HN 2.216 nan 8.310 nan 0.000 0.490 161 L N 0.321 121.597 121.223 0.088 0.000 1.837 161 L HA 0.269 4.622 4.340 0.022 0.000 0.568 161 L C 0.800 177.733 176.870 0.105 0.000 0.999 161 L CA 0.975 55.878 54.840 0.105 0.000 1.225 161 L CB -1.069 41.078 42.059 0.148 0.000 2.014 161 L HN 1.148 nan 8.230 nan 0.000 1.049 162 G N 2.828 111.663 108.800 0.058 0.000 2.408 162 G HA2 0.453 4.427 3.960 0.022 0.000 0.217 162 G HA3 0.453 4.427 3.960 0.022 0.000 0.217 162 G C 0.868 175.836 174.900 0.114 0.000 1.150 162 G CA 0.770 45.895 45.100 0.042 0.000 0.776 162 G HN 1.695 nan 8.290 nan 0.000 0.542 163 G N -2.075 106.791 108.800 0.110 0.000 2.349 163 G HA2 0.504 4.477 3.960 0.022 0.000 0.294 163 G HA3 0.504 4.477 3.960 0.022 0.000 0.294 163 G C -2.005 172.985 174.900 0.151 0.000 1.380 163 G CA -0.119 45.042 45.100 0.103 0.000 0.811 163 G HN 0.473 nan 8.290 nan 0.000 0.519 164 Q N -0.588 119.304 119.800 0.154 0.000 2.403 164 Q HA 0.552 4.905 4.340 0.022 0.000 0.267 164 Q C -1.902 174.037 176.000 -0.102 0.000 0.991 164 Q CA -0.718 55.122 55.803 0.061 0.000 0.906 164 Q CB 2.163 30.985 28.738 0.141 0.000 1.422 164 Q HN 0.593 nan 8.270 nan 0.000 0.400 165 I N 2.838 123.233 120.570 -0.291 0.000 2.404 165 I HA 0.476 4.660 4.170 0.022 0.000 0.293 165 I C -0.605 175.351 176.117 -0.269 0.000 0.992 165 I CA -1.003 59.976 61.300 -0.536 0.000 1.149 165 I CB 2.017 39.457 38.000 -0.935 0.000 1.315 165 I HN 0.331 nan 8.210 nan 0.000 0.446 166 V N 7.105 126.925 119.914 -0.157 0.000 2.384 166 V HA 0.410 4.543 4.120 0.022 0.000 0.287 166 V C -0.095 176.004 176.094 0.009 0.000 1.020 166 V CA -0.605 61.685 62.300 -0.017 0.000 0.850 166 V CB 1.598 33.484 31.823 0.105 0.000 0.987 166 V HN 0.460 nan 8.190 nan 0.000 0.436 167 L N 4.591 125.835 121.223 0.035 0.000 2.264 167 L HA 0.711 5.064 4.340 0.022 0.000 0.289 167 L C 1.187 178.167 176.870 0.183 0.000 1.044 167 L CA 0.212 55.144 54.840 0.152 0.000 0.807 167 L CB 1.097 43.243 42.059 0.145 0.000 1.192 167 L HN 0.949 nan 8.230 nan 0.000 0.425 168 G N 2.016 110.967 108.800 0.251 0.000 2.176 168 G HA2 -0.043 3.931 3.960 0.022 0.000 0.232 168 G HA3 -0.043 3.931 3.960 0.022 0.000 0.232 168 G C 0.207 175.191 174.900 0.139 0.000 0.986 168 G CA -0.191 45.024 45.100 0.191 0.000 0.643 168 G HN 1.178 nan 8.290 nan 0.000 0.522 169 G N -1.604 107.276 108.800 0.135 0.000 2.435 169 G HA2 0.695 4.669 3.960 0.022 0.000 0.296 169 G HA3 0.695 4.669 3.960 0.022 0.000 0.296 169 G C -1.089 173.907 174.900 0.159 0.000 1.240 169 G CA 0.690 45.865 45.100 0.125 0.000 0.872 169 G HN 1.151 nan 8.290 nan 0.000 0.480 170 S N -0.263 115.574 115.700 0.228 0.000 2.548 170 S HA 0.588 5.071 4.470 0.022 0.000 0.286 170 S C -1.781 173.038 174.600 0.365 0.000 1.098 170 S CA -0.511 57.929 58.200 0.400 0.000 0.930 170 S CB 2.053 65.540 63.200 0.479 0.000 1.070 170 S HN 0.629 nan 8.310 nan 0.000 0.480 171 D N 2.016 122.651 120.400 0.391 0.000 2.396 171 D HA 0.391 5.044 4.640 0.022 0.000 0.225 171 D C -1.906 174.342 176.300 -0.087 0.000 1.121 171 D CA -2.204 51.895 54.000 0.164 0.000 0.853 171 D CB 1.452 42.379 40.800 0.211 0.000 1.043 171 D HN 0.058 nan 8.370 nan 0.000 0.500 172 P HA -0.049 nan 4.420 nan 0.000 0.234 172 P C 1.068 177.932 177.300 -0.726 0.000 1.167 172 P CA 0.548 63.168 63.100 -0.800 0.000 0.763 172 P CB 0.365 31.785 31.700 -0.467 0.000 0.835 173 Q N -1.261 118.221 119.800 -0.529 0.000 2.297 173 Q HA -0.100 4.254 4.340 0.022 0.000 0.204 173 Q C 1.020 176.551 176.000 -0.782 0.000 0.962 173 Q CA 1.115 56.557 55.803 -0.602 0.000 0.879 173 Q CB -0.280 28.088 28.738 -0.616 0.000 0.947 173 Q HN 0.566 nan 8.270 nan 0.000 0.462 174 H N -1.272 117.540 119.070 -0.430 0.000 2.594 174 H HA 0.136 4.706 4.556 0.023 0.000 0.279 174 H C -0.214 174.961 175.328 -0.255 0.000 1.042 174 H CA 0.009 55.799 56.048 -0.430 0.000 1.177 174 H CB 0.283 29.683 29.762 -0.602 0.000 1.524 174 H HN 0.185 nan 8.280 nan 0.000 0.537 175 Y N -0.464 119.611 120.300 -0.375 0.000 2.615 175 Y HA 0.560 5.124 4.550 0.022 0.000 0.341 175 Y C -0.951 174.785 175.900 -0.274 0.000 1.089 175 Y CA -1.453 56.450 58.100 -0.327 0.000 1.049 175 Y CB 1.403 39.529 38.460 -0.556 0.000 1.296 175 Y HN -0.005 nan 8.280 nan 0.000 0.470 176 E N 1.156 121.328 120.200 -0.048 0.000 2.383 176 E HA 0.642 5.005 4.350 0.022 0.000 0.275 176 E C -0.040 176.548 176.600 -0.020 0.000 0.918 176 E CA -0.862 55.476 56.400 -0.103 0.000 0.764 176 E CB 2.179 31.822 29.700 -0.095 0.000 1.252 176 E HN 1.599 nan 8.360 nan 0.000 0.449 177 G N 2.037 110.808 108.800 -0.048 0.000 2.542 177 G HA2 -0.217 3.757 3.960 0.022 0.000 0.235 177 G HA3 -0.217 3.757 3.960 0.022 0.000 0.235 177 G C -0.920 173.936 174.900 -0.073 0.000 1.286 177 G CA -0.182 44.896 45.100 -0.037 0.000 0.904 177 G HN 0.692 nan 8.290 nan 0.000 0.577 178 N N -0.599 118.010 118.700 -0.152 0.000 2.328 178 N HA 0.629 5.383 4.740 0.022 0.000 0.299 178 N C -0.711 174.506 175.510 -0.489 0.000 1.179 178 N CA -0.563 52.338 53.050 -0.249 0.000 0.793 178 N CB 1.331 39.730 38.487 -0.148 0.000 1.366 178 N HN 0.283 nan 8.380 nan 0.000 0.493 179 F N 0.818 120.554 119.950 -0.356 0.000 2.518 179 F HA 0.101 4.642 4.527 0.022 0.000 0.359 179 F C 0.824 176.222 175.800 -0.671 0.000 1.118 179 F CA 0.362 58.026 58.000 -0.559 0.000 1.287 179 F CB 0.236 38.762 39.000 -0.789 0.000 1.132 179 F HN 0.292 nan 8.300 nan 0.000 0.587 180 H N 2.192 121.218 119.070 -0.075 0.000 2.595 180 H HA 0.319 4.888 4.556 0.022 0.000 0.313 180 H C -1.219 174.037 175.328 -0.119 0.000 1.023 180 H CA -0.635 55.421 56.048 0.013 0.000 1.218 180 H CB 0.492 30.356 29.762 0.171 0.000 1.403 180 H HN 0.430 nan 8.280 nan 0.000 0.477 181 Y N 2.664 123.056 120.300 0.154 0.000 2.308 181 Y HA 0.341 4.904 4.550 0.022 0.000 0.329 181 Y C 0.059 175.988 175.900 0.048 0.000 1.111 181 Y CA -0.619 57.496 58.100 0.025 0.000 1.179 181 Y CB 0.769 39.214 38.460 -0.024 0.000 1.201 181 Y HN 0.452 nan 8.280 nan 0.000 0.483 182 I N 3.199 123.846 120.570 0.128 0.000 2.418 182 I HA 0.269 4.452 4.170 0.022 0.000 0.287 182 I C -0.717 175.447 176.117 0.079 0.000 1.008 182 I CA -0.522 60.839 61.300 0.101 0.000 1.104 182 I CB 1.317 39.370 38.000 0.089 0.000 1.264 182 I HN 0.607 nan 8.210 nan 0.000 0.438 183 N N 5.727 124.474 118.700 0.078 0.000 2.525 183 N HA 0.409 5.162 4.740 0.022 0.000 0.271 183 N C -0.760 174.781 175.510 0.053 0.000 1.194 183 N CA -0.566 52.520 53.050 0.060 0.000 0.964 183 N CB 0.737 39.248 38.487 0.041 0.000 1.126 183 N HN 0.401 nan 8.380 nan 0.000 0.452 184 L N 2.276 123.528 121.223 0.050 0.000 2.439 184 L HA 0.095 4.449 4.340 0.022 0.000 0.269 184 L C 1.312 178.176 176.870 -0.009 0.000 1.179 184 L CA -0.265 54.592 54.840 0.028 0.000 0.828 184 L CB 0.449 42.499 42.059 -0.014 0.000 1.106 184 L HN 0.611 nan 8.230 nan 0.000 0.467 185 I N 1.216 121.778 120.570 -0.014 0.000 2.099 185 I HA -0.220 3.964 4.170 0.022 0.000 0.239 185 I C 0.993 177.076 176.117 -0.058 0.000 1.066 185 I CA 1.731 63.017 61.300 -0.024 0.000 1.324 185 I CB -0.227 37.764 38.000 -0.015 0.000 1.037 185 I HN 0.641 nan 8.210 nan 0.000 0.401 186 K N -0.694 119.645 120.400 -0.101 0.000 2.435 186 K HA 0.498 4.832 4.320 0.022 0.000 0.251 186 K C -0.798 175.634 176.600 -0.279 0.000 0.954 186 K CA -0.767 55.429 56.287 -0.151 0.000 0.820 186 K CB 1.322 33.743 32.500 -0.131 0.000 1.292 186 K HN -0.224 nan 8.250 nan 0.000 0.436 187 T N 0.342 114.697 114.554 -0.332 0.000 2.898 187 T HA 0.380 4.743 4.350 0.022 0.000 0.301 187 T C 1.096 175.347 174.700 -0.747 0.000 1.049 187 T CA 0.972 62.709 62.100 -0.605 0.000 1.095 187 T CB 0.848 69.492 68.868 -0.373 0.000 0.976 187 T HN 0.977 nan 8.240 nan 0.000 0.539 188 G N 0.320 108.254 108.800 -1.443 0.000 2.307 188 G HA2 -0.140 3.834 3.960 0.022 0.000 0.210 188 G HA3 -0.140 3.834 3.960 0.022 0.000 0.210 188 G C -0.081 174.431 174.900 -0.647 0.000 1.005 188 G CA 0.010 44.579 45.100 -0.886 0.000 0.634 188 G HN 0.975 nan 8.290 nan 0.000 0.496 189 V N 0.604 120.115 119.914 -0.672 0.000 2.808 189 V HA 0.689 4.822 4.120 0.022 0.000 0.308 189 V C -0.957 175.083 176.094 -0.088 0.000 1.099 189 V CA -1.070 61.114 62.300 -0.193 0.000 0.920 189 V CB 1.353 33.139 31.823 -0.062 0.000 1.014 189 V HN 0.380 nan 8.190 nan 0.000 0.425 190 W N 5.535 127.006 121.300 0.284 0.000 1.371 190 W HA 0.433 5.106 4.660 0.021 0.000 0.482 190 W C 0.508 177.121 176.519 0.157 0.000 0.640 190 W CA -0.014 57.503 57.345 0.286 0.000 2.164 190 W CB 0.122 29.770 29.460 0.313 0.000 1.613 190 W HN 0.563 nan 8.180 nan 0.000 0.212 191 Q N 2.650 122.605 119.800 0.258 0.000 2.347 191 Q HA 0.593 4.947 4.340 0.022 0.000 0.271 191 Q C -0.579 175.486 176.000 0.109 0.000 1.064 191 Q CA -0.818 55.080 55.803 0.159 0.000 0.800 191 Q CB 1.906 30.706 28.738 0.103 0.000 1.304 191 Q HN 0.438 nan 8.270 nan 0.000 0.438 192 I N -0.788 119.838 120.570 0.093 0.000 3.002 192 I HA 0.578 4.762 4.170 0.022 0.000 0.310 192 I C -0.827 175.322 176.117 0.054 0.000 1.087 192 I CA -1.264 60.077 61.300 0.068 0.000 1.017 192 I CB 2.028 40.069 38.000 0.067 0.000 1.226 192 I HN 0.495 nan 8.210 nan 0.000 0.443 193 Q N 3.002 122.830 119.800 0.047 0.000 2.314 193 Q HA 0.457 4.811 4.340 0.022 0.000 0.258 193 Q C -0.968 175.055 176.000 0.038 0.000 0.954 193 Q CA 0.100 55.929 55.803 0.042 0.000 0.890 193 Q CB 1.213 29.972 28.738 0.035 0.000 1.210 193 Q HN 0.754 nan 8.270 nan 0.000 0.410 194 M N 3.668 123.286 119.600 0.030 0.000 2.321 194 M HA 0.396 4.889 4.480 0.022 0.000 0.315 194 M C -1.027 175.277 176.300 0.007 0.000 1.052 194 M CA -0.166 55.142 55.300 0.013 0.000 0.936 194 M CB 1.210 33.784 32.600 -0.043 0.000 1.639 194 M HN 0.564 nan 8.290 nan 0.000 0.433 195 K N 3.599 124.006 120.400 0.012 0.000 3.109 195 K HA 0.529 4.862 4.320 0.022 0.000 0.214 195 K C -0.609 175.900 176.600 -0.152 0.000 1.196 195 K CA -0.250 56.001 56.287 -0.059 0.000 1.115 195 K CB 0.697 33.150 32.500 -0.079 0.000 1.103 195 K HN 0.961 nan 8.250 nan 0.000 0.467 196 G N -0.075 108.691 108.800 -0.057 0.000 2.535 196 G HA2 -0.069 3.905 3.960 0.022 0.000 0.662 196 G HA3 -0.069 3.905 3.960 0.022 0.000 0.662 196 G C -1.442 173.490 174.900 0.053 0.000 1.417 196 G CA -1.151 43.940 45.100 -0.014 0.000 0.866 196 G HN -0.004 nan 8.290 nan 0.000 0.647 197 V N 1.436 121.289 119.914 -0.102 0.000 2.443 197 V HA 0.670 4.804 4.120 0.022 0.000 0.293 197 V C 0.278 176.243 176.094 -0.216 0.000 1.021 197 V CA -0.655 61.449 62.300 -0.328 0.000 0.848 197 V CB 1.696 33.171 31.823 -0.580 0.000 0.998 197 V HN 1.015 nan 8.190 nan 0.000 0.424 198 S N 3.971 119.522 115.700 -0.248 0.000 2.442 198 S HA 0.629 5.112 4.470 0.022 0.000 0.297 198 S C -0.260 174.226 174.600 -0.190 0.000 1.131 198 S CA -0.644 57.460 58.200 -0.159 0.000 1.092 198 S CB 1.782 64.908 63.200 -0.123 0.000 0.998 198 S HN 0.438 nan 8.310 nan 0.000 0.478 199 V N 3.584 123.427 119.914 -0.120 0.000 2.313 199 V HA 0.675 4.809 4.120 0.022 0.000 0.278 199 V C 1.051 177.113 176.094 -0.053 0.000 1.017 199 V CA 0.395 62.639 62.300 -0.094 0.000 0.823 199 V CB -0.135 31.645 31.823 -0.073 0.000 1.010 199 V HN 1.256 nan 8.190 nan 0.000 0.443 200 G N 4.830 113.605 108.800 -0.042 0.000 2.543 200 G HA2 -0.351 3.622 3.960 0.022 0.000 0.286 200 G HA3 -0.351 3.622 3.960 0.022 0.000 0.286 200 G C 1.183 176.064 174.900 -0.032 0.000 1.153 200 G CA 0.862 45.948 45.100 -0.024 0.000 0.968 200 G HN 0.853 nan 8.290 nan 0.000 0.544 201 S N 0.291 115.978 115.700 -0.021 0.000 2.336 201 S HA 0.189 4.673 4.470 0.022 0.000 0.216 201 S C 1.707 176.297 174.600 -0.016 0.000 1.032 201 S CA 1.505 59.694 58.200 -0.018 0.000 0.973 201 S CB -0.754 62.439 63.200 -0.012 0.000 0.888 201 S HN 1.915 nan 8.310 nan 0.000 0.455 202 S N 1.490 117.181 115.700 -0.014 0.000 2.564 202 S HA 0.254 4.738 4.470 0.022 0.000 0.278 202 S C -0.128 174.464 174.600 -0.014 0.000 1.333 202 S CA -0.475 57.719 58.200 -0.010 0.000 1.048 202 S CB 1.013 64.208 63.200 -0.008 0.000 0.900 202 S HN 0.314 nan 8.310 nan 0.000 0.505 203 T N 4.488 119.041 114.554 -0.001 0.000 3.688 203 T HA 0.149 4.513 4.350 0.022 0.000 0.307 203 T C 1.116 175.811 174.700 -0.008 0.000 1.382 203 T CA -0.470 61.632 62.100 0.004 0.000 1.136 203 T CB -0.391 68.494 68.868 0.028 0.000 1.207 203 T HN 0.398 nan 8.240 nan 0.000 0.854 204 L N 1.598 122.812 121.223 -0.016 0.000 2.191 204 L HA 0.145 4.499 4.340 0.022 0.000 0.212 204 L C 0.752 177.631 176.870 0.016 0.000 1.103 204 L CA 1.589 56.428 54.840 -0.003 0.000 0.769 204 L CB -0.933 41.122 42.059 -0.007 0.000 0.908 204 L HN 0.493 nan 8.230 nan 0.000 0.438 205 L N -3.624 117.608 121.223 0.015 0.000 2.322 205 L HA 0.305 4.659 4.340 0.022 0.000 0.252 205 L C 0.896 177.789 176.870 0.039 0.000 1.055 205 L CA -0.661 54.217 54.840 0.063 0.000 0.849 205 L CB 2.139 44.292 42.059 0.157 0.000 1.446 205 L HN -0.119 nan 8.230 nan 0.000 0.416 206 c N 1.506 120.162 118.600 0.093 0.000 4.331 206 c HA -0.125 4.458 4.570 0.022 0.000 0.293 206 c C 0.842 174.937 174.090 0.008 0.000 1.436 206 c CA 0.569 56.941 56.329 0.071 0.000 1.993 206 c CB -2.264 40.260 42.510 0.022 0.000 1.266 206 c HN 0.816 nan 8.230 nan 0.000 0.795 207 E N 0.429 120.629 120.200 -0.000 0.000 2.360 207 E HA 0.341 4.704 4.350 0.022 0.000 0.269 207 E C 0.653 177.246 176.600 -0.012 0.000 1.022 207 E CA 0.659 57.041 56.400 -0.030 0.000 0.887 207 E CB 0.432 30.114 29.700 -0.029 0.000 0.990 207 E HN 0.580 nan 8.360 nan 0.000 0.426 208 D N 0.866 121.250 120.400 -0.026 0.000 3.059 208 D HA -0.110 4.543 4.640 0.022 0.000 0.208 208 D C 0.595 176.895 176.300 -0.001 0.000 1.079 208 D CA 1.578 55.571 54.000 -0.012 0.000 0.986 208 D CB -1.655 39.145 40.800 0.000 0.000 1.090 208 D HN 1.074 nan 8.370 nan 0.000 0.428 209 G N -0.621 108.177 108.800 -0.004 0.000 2.733 209 G HA2 0.193 4.167 3.960 0.022 0.000 0.686 209 G HA3 0.193 4.167 3.960 0.022 0.000 0.686 209 G C 0.252 175.182 174.900 0.050 0.000 1.373 209 G CA 0.040 45.148 45.100 0.013 0.000 0.838 209 G HN 1.482 nan 8.290 nan 0.000 0.588 210 c N -0.450 118.191 118.600 0.069 0.000 3.249 210 c HA 0.844 5.427 4.570 0.022 0.000 0.350 210 c C -0.290 173.875 174.090 0.125 0.000 1.431 210 c CA -1.173 55.233 56.329 0.129 0.000 1.209 210 c CB 0.716 43.366 42.510 0.233 0.000 1.546 210 c HN 1.281 nan 8.230 nan 0.000 0.450 211 L N 1.456 122.788 121.223 0.181 0.000 2.334 211 L HA 0.811 5.165 4.340 0.022 0.000 0.272 211 L C 0.271 177.263 176.870 0.203 0.000 1.020 211 L CA -0.476 54.455 54.840 0.152 0.000 0.812 211 L CB 1.604 43.736 42.059 0.122 0.000 1.264 211 L HN 1.094 nan 8.230 nan 0.000 0.439 212 A N 2.572 125.467 122.820 0.126 0.000 2.411 212 A HA 0.598 4.931 4.320 0.022 0.000 0.285 212 A C -1.202 176.435 177.584 0.089 0.000 1.129 212 A CA -0.413 51.684 52.037 0.101 0.000 0.736 212 A CB 1.197 20.177 19.000 -0.034 0.000 1.186 212 A HN 0.540 nan 8.150 nan 0.000 0.445 213 L N 3.636 124.930 121.223 0.119 0.000 2.305 213 L HA 0.570 4.923 4.340 0.022 0.000 0.281 213 L C -0.512 176.424 176.870 0.110 0.000 1.085 213 L CA 0.092 55.015 54.840 0.139 0.000 0.813 213 L CB 1.405 43.553 42.059 0.147 0.000 1.157 213 L HN 0.391 nan 8.230 nan 0.000 0.436 214 V N 5.120 125.131 119.914 0.162 0.000 2.304 214 V HA 0.261 4.394 4.120 0.022 0.000 0.262 214 V C -0.332 175.844 176.094 0.137 0.000 1.061 214 V CA -0.449 61.928 62.300 0.129 0.000 0.872 214 V CB 0.528 32.443 31.823 0.152 0.000 1.077 214 V HN 0.707 nan 8.190 nan 0.000 0.480 215 D N 3.608 124.050 120.400 0.070 0.000 2.454 215 D HA 0.173 4.826 4.640 0.022 0.000 0.225 215 D C 1.441 177.725 176.300 -0.027 0.000 1.081 215 D CA -0.090 53.929 54.000 0.032 0.000 0.864 215 D CB 1.987 42.837 40.800 0.084 0.000 1.040 215 D HN 0.591 nan 8.370 nan 0.000 0.517 216 T N 0.069 114.509 114.554 -0.190 0.000 2.962 216 T HA -0.038 4.326 4.350 0.022 0.000 0.270 216 T C 1.739 176.458 174.700 0.030 0.000 1.088 216 T CA 0.915 62.854 62.100 -0.268 0.000 1.127 216 T CB 0.007 68.305 68.868 -0.950 0.000 0.883 216 T HN 0.317 nan 8.240 nan 0.000 0.493 217 G N 1.049 109.847 108.800 -0.003 0.000 2.551 217 G HA2 0.443 4.417 3.960 0.022 0.000 0.216 217 G HA3 0.443 4.417 3.960 0.022 0.000 0.216 217 G C 0.652 175.583 174.900 0.052 0.000 1.137 217 G CA 0.063 45.164 45.100 0.002 0.000 0.798 217 G HN 0.837 nan 8.290 nan 0.000 0.536 218 A N 0.532 123.407 122.820 0.091 0.000 2.454 218 A HA 0.551 4.884 4.320 0.022 0.000 0.260 218 A C 1.545 179.228 177.584 0.165 0.000 1.106 218 A CA 0.223 52.335 52.037 0.126 0.000 0.780 218 A CB 0.611 19.702 19.000 0.152 0.000 1.044 218 A HN 0.143 nan 8.150 nan 0.000 0.498 219 S N 1.259 117.025 115.700 0.110 0.000 2.383 219 S HA 0.009 4.492 4.470 0.022 0.000 0.227 219 S C 0.422 175.256 174.600 0.391 0.000 1.026 219 S CA 1.056 59.346 58.200 0.150 0.000 0.981 219 S CB -0.219 62.899 63.200 -0.137 0.000 0.818 219 S HN 0.723 nan 8.310 nan 0.000 0.472 220 Y N -0.589 119.756 120.300 0.075 0.000 2.659 220 Y HA 0.502 5.067 4.550 0.024 0.000 0.333 220 Y C -0.068 175.899 175.900 0.112 0.000 1.064 220 Y CA -1.615 56.511 58.100 0.044 0.000 1.141 220 Y CB 1.003 39.338 38.460 -0.210 0.000 1.316 220 Y HN -0.068 nan 8.280 nan 0.000 0.509 221 I N 1.973 122.720 120.570 0.295 0.000 2.496 221 I HA 0.065 4.249 4.170 0.022 0.000 0.285 221 I C -0.096 176.231 176.117 0.350 0.000 1.080 221 I CA 0.342 61.798 61.300 0.261 0.000 1.404 221 I CB 0.791 38.926 38.000 0.226 0.000 1.403 221 I HN 0.464 nan 8.210 nan 0.000 0.539 222 S N 4.519 120.420 115.700 0.335 0.000 2.566 222 S HA 0.927 5.411 4.470 0.022 0.000 0.298 222 S C -0.403 174.219 174.600 0.036 0.000 1.083 222 S CA -0.644 57.717 58.200 0.268 0.000 0.978 222 S CB 2.201 65.565 63.200 0.273 0.000 1.073 222 S HN 0.764 nan 8.310 nan 0.000 0.491 223 G N 0.567 109.188 108.800 -0.299 0.000 2.798 223 G HA2 0.636 4.609 3.960 0.022 0.000 0.286 223 G HA3 0.636 4.609 3.960 0.022 0.000 0.286 223 G C -0.457 174.123 174.900 -0.533 0.000 1.389 223 G CA -0.510 44.028 45.100 -0.936 0.000 0.894 223 G HN 1.323 nan 8.290 nan 0.000 0.488 224 S N -0.973 114.395 115.700 -0.552 0.000 2.579 224 S HA 0.226 4.710 4.470 0.022 0.000 0.275 224 S C 1.450 175.926 174.600 -0.206 0.000 1.345 224 S CA 0.656 58.690 58.200 -0.276 0.000 1.031 224 S CB 1.095 64.168 63.200 -0.210 0.000 0.892 224 S HN 0.563 nan 8.310 nan 0.000 0.529 225 T N 2.361 116.849 114.554 -0.110 0.000 2.699 225 T HA -0.184 4.179 4.350 0.022 0.000 0.268 225 T C 2.230 176.901 174.700 -0.048 0.000 1.036 225 T CA 2.037 64.104 62.100 -0.054 0.000 1.147 225 T CB -0.898 67.957 68.868 -0.022 0.000 0.862 225 T HN 0.921 nan 8.240 nan 0.000 0.446 226 S N 1.536 117.203 115.700 -0.055 0.000 2.355 226 S HA -0.092 4.392 4.470 0.022 0.000 0.222 226 S C 2.341 176.916 174.600 -0.041 0.000 1.031 226 S CA 1.300 59.480 58.200 -0.033 0.000 0.993 226 S CB -0.671 62.516 63.200 -0.021 0.000 0.859 226 S HN 0.393 nan 8.310 nan 0.000 0.453 227 S N 1.928 117.574 115.700 -0.089 0.000 2.368 227 S HA 0.034 4.517 4.470 0.022 0.000 0.225 227 S C 1.832 176.382 174.600 -0.082 0.000 1.030 227 S CA 1.222 59.380 58.200 -0.070 0.000 0.999 227 S CB -0.448 62.623 63.200 -0.214 0.000 0.844 227 S HN 0.386 nan 8.310 nan 0.000 0.459 228 I N 1.923 122.393 120.570 -0.167 0.000 2.163 228 I HA -0.108 4.075 4.170 0.022 0.000 0.240 228 I C 2.653 178.679 176.117 -0.152 0.000 1.081 228 I CA 1.238 62.437 61.300 -0.168 0.000 1.353 228 I CB -1.471 36.426 38.000 -0.172 0.000 1.054 228 I HN 0.411 nan 8.210 nan 0.000 0.407 229 E N 1.369 121.536 120.200 -0.055 0.000 2.130 229 E HA -0.282 4.081 4.350 0.022 0.000 0.196 229 E C 2.192 178.790 176.600 -0.004 0.000 0.998 229 E CA 1.508 57.917 56.400 0.014 0.000 0.806 229 E CB 0.033 29.764 29.700 0.051 0.000 0.738 229 E HN 0.391 nan 8.360 nan 0.000 0.459 230 K N 0.284 120.679 120.400 -0.009 0.000 2.007 230 K HA -0.135 4.198 4.320 0.022 0.000 0.206 230 K C 2.507 179.105 176.600 -0.003 0.000 1.047 230 K CA 0.941 57.231 56.287 0.006 0.000 0.937 230 K CB -0.252 32.261 32.500 0.022 0.000 0.718 230 K HN 0.157 nan 8.250 nan 0.000 0.438 231 L N 1.434 122.652 121.223 -0.008 0.000 2.013 231 L HA -0.215 4.138 4.340 0.022 0.000 0.212 231 L C 2.181 179.010 176.870 -0.069 0.000 1.073 231 L CA 1.781 56.609 54.840 -0.020 0.000 0.753 231 L CB -0.429 41.644 42.059 0.023 0.000 0.890 231 L HN 0.215 nan 8.230 nan 0.000 0.432 232 M N -0.642 118.879 119.600 -0.132 0.000 2.213 232 M HA -0.198 4.295 4.480 0.022 0.000 0.263 232 M C 2.263 178.551 176.300 -0.019 0.000 1.062 232 M CA 1.598 56.813 55.300 -0.142 0.000 1.105 232 M CB -1.241 31.148 32.600 -0.352 0.000 1.385 232 M HN 0.501 nan 8.290 nan 0.000 0.417 233 E N 0.202 120.402 120.200 0.001 0.000 2.077 233 E HA -0.137 4.226 4.350 0.022 0.000 0.193 233 E C 2.007 178.619 176.600 0.019 0.000 0.989 233 E CA 1.272 57.687 56.400 0.026 0.000 0.800 233 E CB 0.120 29.835 29.700 0.025 0.000 0.746 233 E HN 0.444 nan 8.360 nan 0.000 0.452 234 A N 0.841 123.665 122.820 0.006 0.000 1.933 234 A HA -0.155 4.179 4.320 0.022 0.000 0.218 234 A C 2.140 179.731 177.584 0.011 0.000 1.175 234 A CA 1.133 53.173 52.037 0.005 0.000 0.628 234 A CB -0.530 18.467 19.000 -0.006 0.000 0.814 234 A HN 0.274 nan 8.150 nan 0.000 0.444 235 L N -1.987 119.242 121.223 0.011 0.000 2.179 235 L HA 0.153 4.506 4.340 0.022 0.000 0.208 235 L C 1.834 178.735 176.870 0.051 0.000 1.096 235 L CA 0.761 55.622 54.840 0.036 0.000 0.779 235 L CB -0.339 41.743 42.059 0.039 0.000 0.922 235 L HN 0.602 nan 8.230 nan 0.000 0.443 236 G N -0.260 108.569 108.800 0.049 0.000 2.144 236 G HA2 -0.186 3.788 3.960 0.022 0.000 0.218 236 G HA3 -0.186 3.788 3.960 0.022 0.000 0.218 236 G C 0.278 175.227 174.900 0.081 0.000 0.988 236 G CA -0.138 44.997 45.100 0.058 0.000 0.659 236 G HN 0.489 nan 8.290 nan 0.000 0.522 237 A N -0.091 122.790 122.820 0.101 0.000 2.371 237 A HA 0.692 5.025 4.320 0.022 0.000 0.257 237 A C 0.453 178.167 177.584 0.216 0.000 1.089 237 A CA 0.252 52.386 52.037 0.163 0.000 0.794 237 A CB 0.498 19.607 19.000 0.182 0.000 1.029 237 A HN 0.356 nan 8.150 nan 0.000 0.488 238 K N 1.330 121.858 120.400 0.214 0.000 2.240 238 K HA 0.224 4.557 4.320 0.022 0.000 0.271 238 K C -0.235 176.426 176.600 0.102 0.000 1.018 238 K CA -0.384 55.994 56.287 0.152 0.000 0.874 238 K CB 1.324 33.873 32.500 0.081 0.000 1.098 238 K HN 0.682 nan 8.250 nan 0.000 0.458 239 K N 3.925 124.332 120.400 0.012 0.000 2.383 239 K HA 0.068 4.401 4.320 0.022 0.000 0.286 239 K C -0.165 176.265 176.600 -0.283 0.000 1.051 239 K CA 0.129 56.187 56.287 -0.382 0.000 0.974 239 K CB 0.557 32.945 32.500 -0.186 0.000 0.968 239 K HN 0.457 nan 8.250 nan 0.000 0.475 243 F N 1.056 120.993 119.950 -0.022 0.000 2.536 243 F HA 0.209 4.749 4.527 0.021 0.000 0.278 243 F C 0.693 176.549 175.800 0.093 0.000 0.945 243 F CA 0.085 58.105 58.000 0.033 0.000 1.244 243 F CB 0.055 39.092 39.000 0.062 0.000 1.118 243 F HN 0.214 nan 8.300 nan 0.000 0.725 244 D N -1.255 119.321 120.400 0.293 0.000 2.268 244 D HA 0.203 4.856 4.640 0.022 0.000 0.249 244 D C -1.293 175.077 176.300 0.118 0.000 1.008 244 D CA -0.517 53.678 54.000 0.324 0.000 0.939 244 D CB 0.457 41.522 40.800 0.442 0.000 1.170 244 D HN 0.029 nan 8.370 nan 0.000 0.468 245 Y N -0.385 120.043 120.300 0.213 0.000 2.310 245 Y HA 0.414 4.977 4.550 0.022 0.000 0.326 245 Y C 0.626 176.604 175.900 0.130 0.000 1.151 245 Y CA -0.644 57.544 58.100 0.145 0.000 1.195 245 Y CB 1.563 40.099 38.460 0.126 0.000 1.210 245 Y HN 0.379 nan 8.280 nan 0.000 0.483 246 V N 1.133 121.185 119.914 0.230 0.000 3.046 246 V HA 0.899 5.032 4.120 0.022 0.000 0.316 246 V C -1.089 175.098 176.094 0.154 0.000 1.104 246 V CA -0.933 61.468 62.300 0.168 0.000 1.006 246 V CB 1.777 33.669 31.823 0.115 0.000 1.058 246 V HN 0.525 nan 8.190 nan 0.000 0.440 247 V N 0.706 120.692 119.914 0.119 0.000 3.087 247 V HA 0.483 4.616 4.120 0.022 0.000 0.306 247 V C -0.436 175.701 176.094 0.071 0.000 1.187 247 V CA -0.957 61.400 62.300 0.095 0.000 0.999 247 V CB 2.585 34.467 31.823 0.097 0.000 1.049 247 V HN 1.036 nan 8.190 nan 0.000 0.431 248 K N 2.121 122.555 120.400 0.056 0.000 2.379 248 K HA 0.149 4.483 4.320 0.022 0.000 0.284 248 K C 0.936 177.558 176.600 0.036 0.000 1.044 248 K CA -0.178 56.134 56.287 0.042 0.000 0.974 248 K CB 0.562 33.083 32.500 0.035 0.000 0.962 248 K HN 0.822 nan 8.250 nan 0.000 0.474 249 c N 2.446 121.066 118.600 0.033 0.000 2.403 249 c HA -0.159 4.424 4.570 0.022 0.000 0.279 249 c C 2.311 176.409 174.090 0.014 0.000 1.269 249 c CA 1.141 57.486 56.329 0.026 0.000 1.774 249 c CB -1.193 41.333 42.510 0.027 0.000 1.993 249 c HN 0.934 nan 8.230 nan 0.000 0.496 250 N N 1.235 119.943 118.700 0.014 0.000 2.309 250 N HA -0.165 4.588 4.740 0.022 0.000 0.182 250 N C 1.253 176.766 175.510 0.005 0.000 1.018 250 N CA 1.309 54.364 53.050 0.008 0.000 0.876 250 N CB -0.521 37.972 38.487 0.010 0.000 0.972 250 N HN 0.643 nan 8.380 nan 0.000 0.434 251 E N 0.368 120.575 120.200 0.011 0.000 2.318 251 E HA 0.048 4.412 4.350 0.022 0.000 0.193 251 E C 2.007 178.608 176.600 0.002 0.000 0.998 251 E CA 0.330 56.737 56.400 0.012 0.000 0.859 251 E CB -0.123 29.591 29.700 0.024 0.000 0.812 251 E HN 0.499 nan 8.360 nan 0.000 0.492 252 G N 2.826 111.623 108.800 -0.005 0.000 2.631 252 G HA2 -0.270 3.703 3.960 0.022 0.000 0.219 252 G HA3 -0.270 3.703 3.960 0.022 0.000 0.219 252 G C -0.830 174.029 174.900 -0.069 0.000 1.214 252 G CA 0.988 46.066 45.100 -0.036 0.000 0.785 252 G HN 0.263 nan 8.290 nan 0.000 0.596 253 P HA -0.032 nan 4.420 nan 0.000 0.225 253 P C 1.979 179.248 177.300 -0.051 0.000 1.148 253 P CA 1.935 64.994 63.100 -0.068 0.000 0.779 253 P CB -0.290 31.380 31.700 -0.049 0.000 0.780 254 T N -4.022 110.514 114.554 -0.029 0.000 3.067 254 T HA 0.039 4.403 4.350 0.022 0.000 0.261 254 T C 0.750 175.448 174.700 -0.003 0.000 1.110 254 T CA -0.023 62.069 62.100 -0.013 0.000 1.113 254 T CB -0.856 68.011 68.868 -0.003 0.000 0.917 254 T HN -0.183 nan 8.240 nan 0.000 0.499 255 L N 3.647 124.867 121.223 -0.004 0.000 2.514 255 L HA 0.273 4.627 4.340 0.022 0.000 0.280 255 L C -1.671 175.235 176.870 0.060 0.000 1.223 255 L CA -1.193 53.673 54.840 0.043 0.000 0.864 255 L CB -0.022 42.075 42.059 0.064 0.000 1.118 255 L HN 0.209 nan 8.230 nan 0.000 0.494 256 P HA 0.145 nan 4.420 nan 0.000 0.276 256 P C -1.051 176.333 177.300 0.139 0.000 1.252 256 P CA -0.676 62.470 63.100 0.076 0.000 0.802 256 P CB 0.562 32.288 31.700 0.044 0.000 1.035 257 D N 0.398 120.850 120.400 0.087 0.000 2.382 257 D HA 0.238 4.892 4.640 0.022 0.000 0.240 257 D C 0.222 176.553 176.300 0.051 0.000 1.146 257 D CA 0.471 54.536 54.000 0.108 0.000 0.897 257 D CB 0.300 41.121 40.800 0.036 0.000 1.197 257 D HN 0.235 nan 8.370 nan 0.000 0.432 258 I N 1.070 121.663 120.570 0.038 0.000 2.406 258 I HA 0.191 4.375 4.170 0.022 0.000 0.290 258 I C -0.171 175.805 176.117 -0.235 0.000 0.999 258 I CA -0.464 60.724 61.300 -0.188 0.000 1.124 258 I CB 1.511 39.317 38.000 -0.323 0.000 1.289 258 I HN 0.028 nan 8.210 nan 0.000 0.441 259 S N 5.530 120.988 115.700 -0.402 0.000 2.503 259 S HA 0.666 5.149 4.470 0.022 0.000 0.301 259 S C -0.829 173.411 174.600 -0.600 0.000 1.087 259 S CA -0.498 57.495 58.200 -0.346 0.000 1.042 259 S CB 1.267 64.302 63.200 -0.275 0.000 1.043 259 S HN 0.275 nan 8.310 nan 0.000 0.489 260 F N 1.413 121.298 119.950 -0.109 0.000 2.427 260 F HA 0.327 4.868 4.527 0.022 0.000 0.348 260 F C 0.324 176.079 175.800 -0.075 0.000 1.125 260 F CA -0.741 57.189 58.000 -0.116 0.000 0.989 260 F CB 0.898 39.849 39.000 -0.081 0.000 1.165 260 F HN 0.581 nan 8.300 nan 0.000 0.442 261 H N 4.546 123.648 119.070 0.053 0.000 2.934 261 H HA 0.514 5.083 4.556 0.022 0.000 0.273 261 H C -0.753 174.623 175.328 0.079 0.000 1.121 261 H CA 0.151 56.226 56.048 0.044 0.000 1.451 261 H CB 0.367 30.117 29.762 -0.019 0.000 1.469 261 H HN 0.437 nan 8.280 nan 0.000 0.476 262 L N 1.915 123.297 121.223 0.266 0.000 2.409 262 L HA 0.386 4.739 4.340 0.022 0.000 0.272 262 L C 0.808 177.826 176.870 0.247 0.000 0.980 262 L CA -0.939 54.029 54.840 0.213 0.000 0.826 262 L CB 2.122 44.250 42.059 0.115 0.000 1.268 262 L HN 0.845 nan 8.230 nan 0.000 0.407 263 G N 1.707 110.607 108.800 0.167 0.000 2.356 263 G HA2 -0.060 3.913 3.960 0.022 0.000 0.296 263 G HA3 -0.060 3.913 3.960 0.022 0.000 0.296 263 G C 1.015 175.988 174.900 0.121 0.000 1.022 263 G CA 0.840 46.028 45.100 0.146 0.000 0.961 263 G HN 1.517 nan 8.290 nan 0.000 0.510 264 G N -1.675 107.187 108.800 0.102 0.000 2.184 264 G HA2 -0.312 3.662 3.960 0.022 0.000 0.264 264 G HA3 -0.312 3.662 3.960 0.022 0.000 0.264 264 G C 0.469 175.390 174.900 0.034 0.000 0.975 264 G CA 1.347 46.489 45.100 0.069 0.000 0.642 264 G HN 0.941 nan 8.290 nan 0.000 0.536 265 K N 0.110 120.517 120.400 0.012 0.000 2.166 265 K HA 0.559 4.893 4.320 0.022 0.000 0.245 265 K C -0.649 175.828 176.600 -0.204 0.000 0.967 265 K CA -0.708 55.474 56.287 -0.175 0.000 0.863 265 K CB 1.545 33.827 32.500 -0.364 0.000 1.107 265 K HN 0.125 nan 8.250 nan 0.000 0.436 266 E N 1.396 121.367 120.200 -0.382 0.000 2.133 266 E HA 0.192 4.555 4.350 0.022 0.000 0.274 266 E C -1.656 174.651 176.600 -0.487 0.000 0.930 266 E CA -0.417 55.767 56.400 -0.360 0.000 0.770 266 E CB 0.633 30.134 29.700 -0.333 0.000 1.104 266 E HN 0.295 nan 8.360 nan 0.000 0.403 267 Y N 2.663 122.876 120.300 -0.144 0.000 2.504 267 Y HA 0.293 4.857 4.550 0.023 0.000 0.339 267 Y C -0.057 175.923 175.900 0.133 0.000 0.974 267 Y CA -0.651 57.348 58.100 -0.168 0.000 1.232 267 Y CB 1.429 39.630 38.460 -0.430 0.000 1.108 267 Y HN 0.310 nan 8.280 nan 0.000 0.509 268 T N 5.177 119.872 114.554 0.236 0.000 2.837 268 T HA 0.539 4.902 4.350 0.022 0.000 0.285 268 T C -0.263 174.581 174.700 0.241 0.000 0.984 268 T CA -0.655 61.557 62.100 0.187 0.000 1.049 268 T CB 0.663 69.561 68.868 0.050 0.000 0.947 268 T HN 0.361 nan 8.240 nan 0.000 0.472 269 L N 2.870 124.237 121.223 0.241 0.000 2.325 269 L HA 0.413 4.766 4.340 0.022 0.000 0.281 269 L C 0.699 177.703 176.870 0.224 0.000 1.004 269 L CA -0.780 54.202 54.840 0.237 0.000 0.823 269 L CB 1.732 44.017 42.059 0.376 0.000 1.236 269 L HN 0.604 nan 8.230 nan 0.000 0.415 270 T N 0.238 114.846 114.554 0.091 0.000 2.849 270 T HA 0.032 4.396 4.350 0.022 0.000 0.284 270 T C 1.334 175.906 174.700 -0.213 0.000 1.004 270 T CA -0.035 62.062 62.100 -0.005 0.000 1.021 270 T CB 1.436 70.275 68.868 -0.048 0.000 1.013 270 T HN 0.832 nan 8.240 nan 0.000 0.527 271 S N 0.911 116.378 115.700 -0.388 0.000 2.440 271 S HA -0.120 4.363 4.470 0.022 0.000 0.238 271 S C 2.220 176.452 174.600 -0.614 0.000 1.010 271 S CA 0.864 58.550 58.200 -0.856 0.000 0.972 271 S CB -0.546 62.364 63.200 -0.484 0.000 0.774 271 S HN 0.731 nan 8.310 nan 0.000 0.501 272 A N 2.116 124.740 122.820 -0.326 0.000 1.969 272 A HA -0.062 4.272 4.320 0.022 0.000 0.218 272 A C 1.936 179.399 177.584 -0.201 0.000 1.169 272 A CA 1.410 53.319 52.037 -0.212 0.000 0.635 272 A CB -0.514 18.408 19.000 -0.130 0.000 0.810 272 A HN 0.555 nan 8.150 nan 0.000 0.445 273 D N -1.430 118.853 120.400 -0.195 0.000 2.194 273 D HA -0.062 4.591 4.640 0.022 0.000 0.204 273 D C 1.307 177.548 176.300 -0.097 0.000 0.964 273 D CA 1.592 55.525 54.000 -0.111 0.000 0.846 273 D CB -0.135 40.645 40.800 -0.035 0.000 0.962 273 D HN 0.825 nan 8.370 nan 0.000 0.490 274 Y N -0.878 119.326 120.300 -0.161 0.000 2.500 274 Y HA 0.423 4.986 4.550 0.022 0.000 0.246 274 Y C 0.015 175.704 175.900 -0.352 0.000 1.146 274 Y CA -0.588 57.369 58.100 -0.238 0.000 1.230 274 Y CB 0.108 38.504 38.460 -0.106 0.000 1.214 274 Y HN -0.367 nan 8.280 nan 0.000 0.526 275 V N 2.005 121.678 119.914 -0.403 0.000 2.459 275 V HA 0.239 4.372 4.120 0.022 0.000 0.295 275 V C -0.890 175.043 176.094 -0.268 0.000 1.029 275 V CA -0.763 61.365 62.300 -0.286 0.000 0.874 275 V CB 0.975 32.664 31.823 -0.223 0.000 0.985 275 V HN 0.068 nan 8.190 nan 0.000 0.438 276 F N 2.905 122.838 119.950 -0.029 0.000 2.566 276 F HA 0.299 4.839 4.527 0.022 0.000 0.349 276 F C 1.017 176.806 175.800 -0.019 0.000 1.245 276 F CA -0.404 57.584 58.000 -0.021 0.000 1.169 276 F CB 0.349 39.346 39.000 -0.004 0.000 1.470 276 F HN 0.486 nan 8.300 nan 0.000 0.634 277 Q N 2.385 122.248 119.800 0.106 0.000 3.159 277 Q HA 0.023 4.377 4.340 0.022 0.000 0.280 277 Q C 1.269 177.301 176.000 0.054 0.000 1.403 277 Q CA 0.223 56.055 55.803 0.048 0.000 0.957 277 Q CB -0.157 28.579 28.738 -0.003 0.000 1.729 277 Q HN 0.404 nan 8.270 nan 0.000 0.551 278 E N 1.349 121.589 120.200 0.067 0.000 2.001 278 E HA -0.172 4.192 4.350 0.022 0.000 0.193 278 E C 0.563 177.177 176.600 0.024 0.000 0.994 278 E CA 0.823 57.248 56.400 0.041 0.000 0.815 278 E CB -0.094 29.627 29.700 0.035 0.000 0.770 278 E HN 0.429 nan 8.360 nan 0.000 0.453 279 K N 0.070 120.480 120.400 0.016 0.000 2.671 279 K HA -0.212 4.121 4.320 0.022 0.000 0.238 279 K C 0.243 176.854 176.600 0.019 0.000 0.912 279 K CA 1.058 57.355 56.287 0.016 0.000 0.712 279 K CB -0.316 32.192 32.500 0.013 0.000 1.237 279 K HN -0.050 nan 8.250 nan 0.000 0.460 280 K N 0.162 120.575 120.400 0.022 0.000 2.375 280 K HA 0.449 4.783 4.320 0.022 0.000 0.249 280 K C -0.608 176.012 176.600 0.034 0.000 0.942 280 K CA -0.739 55.564 56.287 0.026 0.000 0.806 280 K CB 1.712 34.226 32.500 0.024 0.000 1.227 280 K HN -0.072 nan 8.250 nan 0.000 0.430 281 L N 1.597 122.845 121.223 0.041 0.000 2.322 281 L HA 0.472 4.826 4.340 0.022 0.000 0.281 281 L C -0.542 176.368 176.870 0.068 0.000 1.014 281 L CA -0.932 53.940 54.840 0.054 0.000 0.815 281 L CB 1.793 43.886 42.059 0.056 0.000 1.247 281 L HN 0.486 nan 8.230 nan 0.000 0.421 282 c N 1.232 119.880 118.600 0.080 0.000 2.355 282 c HA 0.596 5.179 4.570 0.022 0.000 0.332 282 c C 0.759 174.932 174.090 0.138 0.000 1.255 282 c CA -0.645 55.745 56.329 0.102 0.000 1.792 282 c CB 1.422 43.980 42.510 0.080 0.000 2.300 282 c HN 0.828 nan 8.230 nan 0.000 0.515 283 T N 2.103 116.776 114.554 0.198 0.000 2.909 283 T HA 0.630 4.993 4.350 0.022 0.000 0.289 283 T C -0.466 174.360 174.700 0.210 0.000 1.005 283 T CA -0.543 61.707 62.100 0.249 0.000 1.084 283 T CB 0.513 69.573 68.868 0.320 0.000 0.975 283 T HN 0.494 nan 8.240 nan 0.000 0.509 284 L N 1.723 123.028 121.223 0.137 0.000 2.325 284 L HA 0.578 4.932 4.340 0.022 0.000 0.279 284 L C 1.018 177.693 176.870 -0.325 0.000 1.054 284 L CA -1.355 53.471 54.840 -0.023 0.000 0.804 284 L CB 1.333 43.447 42.059 0.092 0.000 1.200 284 L HN 0.926 nan 8.230 nan 0.000 0.436 285 A N 4.902 127.334 122.820 -0.646 0.000 2.840 285 A HA 0.506 4.840 4.320 0.022 0.000 0.269 285 A C 0.141 177.328 177.584 -0.662 0.000 1.439 285 A CA 0.077 51.450 52.037 -1.108 0.000 1.083 285 A CB -0.850 17.596 19.000 -0.923 0.000 1.019 285 A HN 0.583 nan 8.150 nan 0.000 0.607 286 I N 0.026 120.368 120.570 -0.380 0.000 2.619 286 I HA 0.438 4.622 4.170 0.022 0.000 0.292 286 I C -0.259 176.016 176.117 0.264 0.000 1.100 286 I CA -0.733 60.579 61.300 0.019 0.000 1.043 286 I CB 2.178 40.180 38.000 0.004 0.000 1.239 286 I HN 0.665 nan 8.210 nan 0.000 0.420 287 H N 3.235 122.481 119.070 0.295 0.000 2.960 287 H HA 0.856 5.426 4.556 0.022 0.000 0.323 287 H C -1.448 173.995 175.328 0.192 0.000 1.326 287 H CA -1.302 54.949 56.048 0.338 0.000 1.124 287 H CB 1.655 31.717 29.762 0.500 0.000 1.853 287 H HN 0.634 nan 8.280 nan 0.000 0.536 288 A N 1.848 124.775 122.820 0.179 0.000 2.310 288 A HA 0.587 4.921 4.320 0.022 0.000 0.299 288 A C -0.532 176.958 177.584 -0.157 0.000 1.147 288 A CA -0.550 51.482 52.037 -0.008 0.000 0.818 288 A CB 0.688 19.715 19.000 0.045 0.000 1.096 288 A HN 0.551 nan 8.150 nan 0.000 0.495 289 M N 2.703 122.229 119.600 -0.122 0.000 2.221 289 M HA 0.212 4.706 4.480 0.022 0.000 0.259 289 M C -1.795 174.463 176.300 -0.071 0.000 1.001 289 M CA -0.575 54.665 55.300 -0.099 0.000 1.009 289 M CB 1.841 34.406 32.600 -0.058 0.000 1.939 289 M HN 0.649 nan 8.290 nan 0.000 0.477 290 D N 4.797 125.167 120.400 -0.049 0.000 2.411 290 D HA 0.371 5.024 4.640 0.022 0.000 0.225 290 D C -0.097 176.196 176.300 -0.011 0.000 1.156 290 D CA -0.048 53.928 54.000 -0.039 0.000 0.874 290 D CB 1.137 41.917 40.800 -0.032 0.000 1.034 290 D HN 0.483 nan 8.370 nan 0.000 0.502 291 I N 4.995 125.562 120.570 -0.005 0.000 2.352 291 I HA 0.125 4.308 4.170 0.022 0.000 0.290 291 I C -1.784 174.344 176.117 0.018 0.000 1.036 291 I CA -1.534 59.779 61.300 0.022 0.000 1.336 291 I CB 0.973 38.998 38.000 0.041 0.000 1.407 291 I HN 0.056 nan 8.210 nan 0.000 0.497 292 P HA 0.295 nan 4.420 nan 0.000 0.274 292 P C -2.656 174.654 177.300 0.017 0.000 1.246 292 P CA -1.678 61.430 63.100 0.015 0.000 0.795 292 P CB -0.174 31.534 31.700 0.013 0.000 1.006 293 P HA 0.114 nan 4.420 nan 0.000 0.270 293 P C -1.366 175.940 177.300 0.010 0.000 1.223 293 P CA -0.866 62.242 63.100 0.012 0.000 0.785 293 P CB -0.727 30.978 31.700 0.008 0.000 0.923 294 P HA -0.090 nan 4.420 nan 0.000 0.220 294 P C 1.038 178.347 177.300 0.014 0.000 1.152 294 P CA 1.384 64.488 63.100 0.007 0.000 0.812 294 P CB -0.358 31.341 31.700 -0.002 0.000 0.792 295 T N -0.338 114.230 114.554 0.024 0.000 2.665 295 T HA -0.033 4.330 4.350 0.022 0.000 0.268 295 T C 1.357 176.084 174.700 0.044 0.000 1.035 295 T CA 1.658 63.781 62.100 0.039 0.000 1.151 295 T CB -0.884 68.018 68.868 0.057 0.000 0.862 295 T HN 0.287 nan 8.240 nan 0.000 0.438 296 G N 1.684 110.507 108.800 0.038 0.000 2.552 296 G HA2 0.553 4.527 3.960 0.022 0.000 0.318 296 G HA3 0.553 4.527 3.960 0.022 0.000 0.318 296 G C -2.775 172.140 174.900 0.025 0.000 1.240 296 G CA -1.506 43.615 45.100 0.035 0.000 1.002 296 G HN 0.085 nan 8.290 nan 0.000 0.493 297 P HA 0.272 nan 4.420 nan 0.000 0.271 297 P C -0.505 176.817 177.300 0.035 0.000 1.216 297 P CA 0.168 63.274 63.100 0.010 0.000 0.771 297 P CB 1.094 32.789 31.700 -0.007 0.000 0.864 298 T N 0.059 114.630 114.554 0.029 0.000 2.816 298 T HA 0.443 4.807 4.350 0.022 0.000 0.299 298 T C -1.025 173.713 174.700 0.064 0.000 1.230 298 T CA -0.627 61.534 62.100 0.103 0.000 1.007 298 T CB 0.681 69.622 68.868 0.122 0.000 1.289 298 T HN 0.261 nan 8.240 nan 0.000 0.508 299 W N 0.730 122.057 121.300 0.045 0.000 2.359 299 W HA 0.683 5.357 4.660 0.023 0.000 0.344 299 W C 0.112 176.644 176.519 0.023 0.000 1.170 299 W CA -0.420 56.953 57.345 0.046 0.000 1.296 299 W CB 1.027 30.516 29.460 0.049 0.000 1.197 299 W HN 0.956 nan 8.180 nan 0.000 0.618 300 A N 2.990 125.969 122.820 0.265 0.000 2.335 300 A HA 0.697 5.030 4.320 0.022 0.000 0.304 300 A C -1.437 176.203 177.584 0.094 0.000 1.118 300 A CA -0.783 51.346 52.037 0.154 0.000 0.757 300 A CB 0.523 19.614 19.000 0.151 0.000 1.188 300 A HN 0.640 nan 8.150 nan 0.000 0.460 301 L N 3.910 125.102 121.223 -0.051 0.000 2.288 301 L HA 0.483 4.836 4.340 0.022 0.000 0.283 301 L C 1.058 177.920 176.870 -0.014 0.000 1.072 301 L CA -0.287 54.428 54.840 -0.209 0.000 0.862 301 L CB 0.767 42.391 42.059 -0.726 0.000 1.245 301 L HN 0.867 nan 8.230 nan 0.000 0.432 302 G N 1.023 109.885 108.800 0.104 0.000 2.543 302 G HA2 0.438 4.411 3.960 0.022 0.000 0.267 302 G HA3 0.438 4.411 3.960 0.022 0.000 0.267 302 G C 1.034 176.071 174.900 0.228 0.000 1.406 302 G CA 0.163 45.364 45.100 0.168 0.000 1.048 302 G HN 0.579 nan 8.290 nan 0.000 0.548 303 A N -1.131 121.873 122.820 0.306 0.000 1.958 303 A HA -0.130 4.204 4.320 0.022 0.000 0.221 303 A C 2.440 180.203 177.584 0.298 0.000 1.178 303 A CA 2.925 55.195 52.037 0.387 0.000 0.642 303 A CB -1.340 17.910 19.000 0.416 0.000 0.816 303 A HN 0.579 nan 8.150 nan 0.000 0.453 304 T N -1.287 113.431 114.554 0.274 0.000 2.699 304 T HA -0.190 4.174 4.350 0.022 0.000 0.268 304 T C 1.596 176.387 174.700 0.150 0.000 1.036 304 T CA 1.742 63.953 62.100 0.185 0.000 1.147 304 T CB -0.368 68.589 68.868 0.149 0.000 0.862 304 T HN 0.518 nan 8.240 nan 0.000 0.446 305 F N 0.914 120.880 119.950 0.027 0.000 2.187 305 F HA 0.172 4.713 4.527 0.022 0.000 0.295 305 F C 1.952 177.766 175.800 0.023 0.000 1.091 305 F CA 0.655 58.650 58.000 -0.009 0.000 1.308 305 F CB -0.203 38.706 39.000 -0.152 0.000 1.030 305 F HN 0.035 nan 8.300 nan 0.000 0.487 306 I N 0.032 120.709 120.570 0.178 0.000 2.361 306 I HA -0.267 3.916 4.170 0.022 0.000 0.251 306 I C 2.442 178.528 176.117 -0.051 0.000 1.133 306 I CA 1.035 62.353 61.300 0.029 0.000 1.413 306 I CB -0.471 37.413 38.000 -0.194 0.000 1.073 306 I HN 0.058 nan 8.210 nan 0.000 0.424 307 R N 0.739 121.232 120.500 -0.011 0.000 2.105 307 R HA -0.221 4.133 4.340 0.022 0.000 0.239 307 R C 2.293 178.520 176.300 -0.122 0.000 1.135 307 R CA 1.561 57.640 56.100 -0.034 0.000 0.967 307 R CB -0.187 30.131 30.300 0.031 0.000 0.861 307 R HN 0.247 nan 8.270 nan 0.000 0.442 308 K N -0.472 119.752 120.400 -0.294 0.000 2.137 308 K HA -0.009 4.324 4.320 0.022 0.000 0.202 308 K C -0.361 175.739 176.600 -0.833 0.000 1.052 308 K CA 0.814 56.725 56.287 -0.627 0.000 0.961 308 K CB 0.320 32.283 32.500 -0.895 0.000 0.741 308 K HN -0.108 nan 8.250 nan 0.000 0.452 309 F N 0.822 120.663 119.950 -0.181 0.000 2.382 309 F HA 0.223 4.763 4.527 0.022 0.000 0.361 309 F C -0.669 175.221 175.800 0.150 0.000 1.109 309 F CA -1.359 56.611 58.000 -0.051 0.000 1.031 309 F CB 0.522 39.342 39.000 -0.299 0.000 1.234 309 F HN -0.102 nan 8.300 nan 0.000 0.445 310 Y N 2.950 123.417 120.300 0.278 0.000 2.729 310 Y HA 0.149 4.713 4.550 0.023 0.000 0.331 310 Y C 0.302 176.381 175.900 0.298 0.000 1.208 310 Y CA 0.430 58.701 58.100 0.284 0.000 1.521 310 Y CB 0.222 38.859 38.460 0.295 0.000 1.233 310 Y HN 0.560 nan 8.280 nan 0.000 0.539 311 T N 7.202 121.709 114.554 -0.077 0.000 2.779 311 T HA 0.230 4.593 4.350 0.022 0.000 0.280 311 T C -0.862 173.538 174.700 -0.499 0.000 0.987 311 T CA -0.860 61.090 62.100 -0.251 0.000 0.966 311 T CB 1.071 69.766 68.868 -0.289 0.000 0.933 311 T HN 0.633 nan 8.240 nan 0.000 0.442 312 E N 2.571 122.354 120.200 -0.695 0.000 2.158 312 E HA 0.406 4.769 4.350 0.022 0.000 0.271 312 E C -1.319 174.705 176.600 -0.961 0.000 0.911 312 E CA -0.726 55.249 56.400 -0.708 0.000 0.767 312 E CB 0.754 29.936 29.700 -0.863 0.000 1.120 312 E HN 0.454 nan 8.360 nan 0.000 0.405 313 F N 3.172 122.607 119.950 -0.858 0.000 2.334 313 F HA 0.185 4.726 4.527 0.023 0.000 0.367 313 F C 0.319 175.698 175.800 -0.702 0.000 1.115 313 F CA -0.752 56.542 58.000 -1.177 0.000 1.116 313 F CB 0.995 38.599 39.000 -2.326 0.000 1.230 313 F HN 0.315 nan 8.300 nan 0.000 0.484 314 D N 3.625 123.963 120.400 -0.103 0.000 2.428 314 D HA 0.179 4.833 4.640 0.022 0.000 0.221 314 D C 1.194 177.674 176.300 0.298 0.000 1.123 314 D CA -0.124 53.912 54.000 0.060 0.000 0.869 314 D CB 0.670 41.455 40.800 -0.026 0.000 1.032 314 D HN 0.328 nan 8.370 nan 0.000 0.506 315 R N 2.795 123.499 120.500 0.339 0.000 2.115 315 R HA -0.060 4.293 4.340 0.022 0.000 0.226 315 R C 1.761 178.201 176.300 0.234 0.000 1.100 315 R CA 0.558 56.881 56.100 0.372 0.000 0.980 315 R CB -0.164 30.407 30.300 0.452 0.000 0.875 315 R HN 0.340 nan 8.270 nan 0.000 0.445 316 R N 1.422 122.020 120.500 0.163 0.000 2.073 316 R HA -0.076 4.278 4.340 0.022 0.000 0.234 316 R C 0.793 177.130 176.300 0.060 0.000 1.134 316 R CA 2.099 58.254 56.100 0.092 0.000 0.952 316 R CB -0.411 29.922 30.300 0.055 0.000 0.850 316 R HN 0.252 nan 8.270 nan 0.000 0.433 317 N N -0.186 118.537 118.700 0.038 0.000 2.203 317 N HA 0.158 4.911 4.740 0.022 0.000 0.207 317 N C -0.991 174.540 175.510 0.036 0.000 1.130 317 N CA 0.173 53.225 53.050 0.004 0.000 0.861 317 N CB 0.213 38.656 38.487 -0.073 0.000 1.005 317 N HN 0.289 nan 8.380 nan 0.000 0.507 318 N N 1.464 120.226 118.700 0.103 0.000 2.669 318 N HA -0.238 4.515 4.740 0.022 0.000 0.266 318 N C -1.096 174.489 175.510 0.126 0.000 1.024 318 N CA 0.449 53.572 53.050 0.123 0.000 0.766 318 N CB -0.679 37.825 38.487 0.028 0.000 0.898 318 N HN 0.480 nan 8.380 nan 0.000 0.548 319 R N -0.536 120.076 120.500 0.185 0.000 2.764 319 R HA 0.754 5.107 4.340 0.022 0.000 0.270 319 R C -1.251 175.127 176.300 0.129 0.000 1.014 319 R CA -1.010 55.175 56.100 0.142 0.000 0.904 319 R CB 1.515 31.859 30.300 0.074 0.000 1.236 319 R HN 0.012 nan 8.270 nan 0.000 0.466 320 I N 0.651 121.197 120.570 -0.039 0.000 2.433 320 I HA 0.463 4.646 4.170 0.022 0.000 0.292 320 I C -0.036 175.756 176.117 -0.542 0.000 1.001 320 I CA -0.785 60.251 61.300 -0.440 0.000 1.119 320 I CB 2.346 39.982 38.000 -0.606 0.000 1.289 320 I HN 0.850 nan 8.210 nan 0.000 0.438 321 G N 5.568 113.928 108.800 -0.733 0.000 2.372 321 G HA2 0.698 4.671 3.960 0.022 0.000 0.323 321 G HA3 0.698 4.671 3.960 0.022 0.000 0.323 321 G C -1.246 173.252 174.900 -0.670 0.000 1.152 321 G CA -0.194 44.374 45.100 -0.886 0.000 0.906 321 G HN 0.275 nan 8.290 nan 0.000 0.460 322 F N 0.796 120.715 119.950 -0.051 0.000 2.508 322 F HA 0.792 5.332 4.527 0.022 0.000 0.325 322 F C 0.453 176.391 175.800 0.230 0.000 1.090 322 F CA -0.858 57.208 58.000 0.111 0.000 0.945 322 F CB 2.670 41.597 39.000 -0.120 0.000 1.156 322 F HN 0.691 nan 8.300 nan 0.000 0.463 323 A N 2.637 125.710 122.820 0.421 0.000 2.549 323 A HA 0.577 4.911 4.320 0.022 0.000 0.297 323 A C -1.509 176.297 177.584 0.371 0.000 1.061 323 A CA -0.768 51.356 52.037 0.145 0.000 0.690 323 A CB 1.491 20.125 19.000 -0.610 0.000 1.287 323 A HN 0.786 nan 8.150 nan 0.000 0.402 324 L N 2.112 123.520 121.223 0.308 0.000 2.534 324 L HA 0.299 4.653 4.340 0.022 0.000 0.271 324 L C 0.907 177.866 176.870 0.148 0.000 1.178 324 L CA 0.129 55.087 54.840 0.196 0.000 0.907 324 L CB 0.564 42.696 42.059 0.121 0.000 1.164 324 L HN 0.952 nan 8.230 nan 0.000 0.482 325 A N 7.008 129.903 122.820 0.125 0.000 2.332 325 A HA 0.632 4.966 4.320 0.022 0.000 0.258 325 A C 0.078 177.762 177.584 0.166 0.000 1.087 325 A CA -0.372 51.815 52.037 0.250 0.000 0.802 325 A CB 0.700 19.904 19.000 0.341 0.000 1.042 325 A HN 0.937 nan 8.150 nan 0.000 0.489 326 R N 0.000 120.618 120.500 0.197 0.000 2.786 326 R HA 0.000 4.353 4.340 0.022 0.000 0.208 326 R CA 0.000 56.173 56.100 0.122 0.000 0.921 326 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535