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 1ym4_1_B DATA FIRST_RESID -2 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA XXXXXXXXXX XSVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVEDVATSQD DcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL DMEDcGYN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.121 174.600 -0.798 0.000 1.055 -2 S CA 0.000 57.927 58.200 -0.455 0.000 1.107 -2 S CB 0.000 62.839 63.200 -0.601 0.000 0.593 -1 F N 0.847 120.830 119.950 0.055 0.000 2.739 -1 F HA 0.232 4.761 4.527 0.002 0.000 0.366 -1 F C 1.373 177.205 175.800 0.054 0.000 1.279 -1 F CA -0.489 57.551 58.000 0.066 0.000 1.151 -1 F CB 0.195 39.252 39.000 0.094 0.000 1.132 -1 F HN 0.126 nan 8.300 nan 0.000 0.511 0 V N -2.429 117.563 119.914 0.131 0.000 2.982 0 V HA -0.197 3.924 4.120 0.003 0.000 0.265 0 V C 1.547 177.696 176.094 0.092 0.000 1.122 0 V CA 1.895 64.249 62.300 0.090 0.000 1.143 0 V CB -0.663 31.184 31.823 0.039 0.000 0.726 0 V HN 0.293 nan 8.190 nan 0.000 0.507 1 E N 0.798 121.072 120.200 0.124 0.000 2.158 1 E HA 0.062 4.414 4.350 0.003 0.000 0.191 1 E C 2.002 178.691 176.600 0.148 0.000 0.982 1 E CA 1.275 57.752 56.400 0.128 0.000 0.823 1 E CB -0.402 29.382 29.700 0.140 0.000 0.766 1 E HN 0.591 nan 8.360 nan 0.000 0.468 2 M N 0.343 120.048 119.600 0.175 0.000 2.465 2 M HA 0.121 4.602 4.480 0.003 0.000 0.249 2 M C 0.017 176.378 176.300 0.103 0.000 1.130 2 M CA -0.049 55.342 55.300 0.153 0.000 1.067 2 M CB 0.795 33.492 32.600 0.162 0.000 1.394 2 M HN -0.146 nan 8.290 nan 0.000 0.483 3 V N 2.793 122.766 119.914 0.099 0.000 2.599 3 V HA -0.108 4.013 4.120 0.003 0.000 0.300 3 V C 0.839 176.942 176.094 0.015 0.000 1.034 3 V CA 0.788 63.124 62.300 0.060 0.000 1.115 3 V CB 0.195 32.052 31.823 0.057 0.000 0.934 3 V HN 0.535 nan 8.190 nan 0.000 0.485 4 D N 3.068 123.472 120.400 0.007 0.000 2.835 4 D HA -0.160 4.482 4.640 0.003 0.000 0.230 4 D C 0.921 177.202 176.300 -0.031 0.000 1.130 4 D CA 1.005 54.997 54.000 -0.015 0.000 0.738 4 D CB -0.436 40.346 40.800 -0.029 0.000 1.090 4 D HN 0.955 nan 8.370 nan 0.000 0.433 5 N N -0.024 118.676 118.700 -0.000 0.000 2.336 5 N HA 0.024 4.766 4.740 0.003 0.000 0.189 5 N C 0.595 176.125 175.510 0.033 0.000 1.113 5 N CA 0.127 53.192 53.050 0.024 0.000 0.858 5 N CB 0.075 38.621 38.487 0.098 0.000 0.970 5 N HN 0.347 nan 8.380 nan 0.000 0.471 6 L N 0.233 121.457 121.223 0.001 0.000 2.331 6 L HA 0.576 4.917 4.340 0.003 0.000 0.275 6 L C 0.142 176.959 176.870 -0.087 0.000 1.022 6 L CA -0.870 53.953 54.840 -0.028 0.000 0.812 6 L CB 1.503 43.564 42.059 0.003 0.000 1.257 6 L HN -0.020 nan 8.230 nan 0.000 0.435 7 R N 0.369 120.669 120.500 -0.333 0.000 2.846 7 R HA 0.909 5.251 4.340 0.003 0.000 0.263 7 R C -0.779 175.015 176.300 -0.844 0.000 1.080 7 R CA -0.807 55.014 56.100 -0.465 0.000 0.961 7 R CB 2.052 32.118 30.300 -0.390 0.000 1.231 7 R HN 0.810 nan 8.270 nan 0.000 0.465 8 G N 0.137 108.587 108.800 -0.584 0.000 2.321 8 G HA2 0.222 4.183 3.960 0.003 0.000 0.298 8 G HA3 0.222 4.183 3.960 0.003 0.000 0.298 8 G C -1.965 172.822 174.900 -0.188 0.000 1.385 8 G CA -0.894 43.963 45.100 -0.405 0.000 0.856 8 G HN 0.397 nan 8.290 nan 0.000 0.584 9 K N 0.220 120.568 120.400 -0.087 0.000 2.207 9 K HA 0.645 4.966 4.320 0.003 0.000 0.255 9 K C 0.440 176.973 176.600 -0.112 0.000 0.941 9 K CA -0.407 55.841 56.287 -0.065 0.000 0.825 9 K CB 1.671 34.172 32.500 0.001 0.000 1.119 9 K HN 0.642 nan 8.250 nan 0.000 0.430 10 S N 2.205 117.849 115.700 -0.093 0.000 2.673 10 S HA 0.124 4.595 4.470 0.003 0.000 0.308 10 S C 0.988 175.562 174.600 -0.044 0.000 1.246 10 S CA 1.675 59.831 58.200 -0.074 0.000 1.077 10 S CB -0.598 62.584 63.200 -0.029 0.000 0.814 10 S HN 0.938 nan 8.310 nan 0.000 0.503 11 G N 4.153 112.928 108.800 -0.041 0.000 2.159 11 G HA2 -0.227 3.735 3.960 0.003 0.000 0.256 11 G HA3 -0.227 3.735 3.960 0.003 0.000 0.256 11 G C 0.277 175.181 174.900 0.005 0.000 0.977 11 G CA 0.585 45.679 45.100 -0.009 0.000 0.652 11 G HN 0.741 nan 8.290 nan 0.000 0.531 12 Q N -0.356 119.444 119.800 0.001 0.000 2.112 12 Q HA 0.464 4.805 4.340 0.003 0.000 0.222 12 Q C 1.113 177.199 176.000 0.143 0.000 0.798 12 Q CA 0.096 55.962 55.803 0.105 0.000 1.060 12 Q CB 1.420 30.233 28.738 0.125 0.000 1.184 12 Q HN 1.662 nan 8.270 nan 0.000 0.475 13 G N 0.998 109.782 108.800 -0.026 0.000 2.860 13 G HA2 -0.288 3.674 3.960 0.003 0.000 0.553 13 G HA3 -0.288 3.674 3.960 0.003 0.000 0.553 13 G C -1.107 173.657 174.900 -0.227 0.000 1.439 13 G CA -0.766 44.287 45.100 -0.079 0.000 0.879 13 G HN 0.203 nan 8.290 nan 0.000 0.545 14 Y N -0.140 120.072 120.300 -0.146 0.000 2.387 14 Y HA 0.696 5.247 4.550 0.002 0.000 0.336 14 Y C 0.626 176.402 175.900 -0.207 0.000 1.067 14 Y CA -0.228 57.747 58.100 -0.209 0.000 1.114 14 Y CB 1.892 40.249 38.460 -0.172 0.000 1.208 14 Y HN 0.832 nan 8.280 nan 0.000 0.458 15 Y N -0.386 119.919 120.300 0.009 0.000 2.576 15 Y HA 0.835 5.387 4.550 0.003 0.000 0.346 15 Y C -1.638 174.266 175.900 0.008 0.000 1.018 15 Y CA -1.824 56.243 58.100 -0.054 0.000 1.050 15 Y CB 0.871 39.311 38.460 -0.034 0.000 1.280 15 Y HN 0.468 nan 8.280 nan 0.000 0.474 16 V N 1.099 121.147 119.914 0.223 0.000 2.914 16 V HA 0.439 4.561 4.120 0.003 0.000 0.314 16 V C -0.857 175.341 176.094 0.173 0.000 1.084 16 V CA -0.906 61.486 62.300 0.154 0.000 0.963 16 V CB 1.888 33.729 31.823 0.029 0.000 1.025 16 V HN 0.981 nan 8.190 nan 0.000 0.432 17 E N 4.558 124.854 120.200 0.159 0.000 2.289 17 E HA 0.479 4.831 4.350 0.003 0.000 0.278 17 E C -0.882 175.730 176.600 0.019 0.000 1.032 17 E CA -0.232 56.228 56.400 0.100 0.000 0.854 17 E CB 0.941 30.705 29.700 0.106 0.000 1.046 17 E HN 0.676 nan 8.360 nan 0.000 0.409 18 M N 1.996 121.598 119.600 0.002 0.000 2.631 18 M HA 0.321 4.803 4.480 0.003 0.000 0.288 18 M C -0.760 175.534 176.300 -0.009 0.000 1.260 18 M CA -0.786 54.498 55.300 -0.027 0.000 0.842 18 M CB 2.605 35.172 32.600 -0.055 0.000 1.743 18 M HN 0.552 nan 8.290 nan 0.000 0.461 19 T N -0.689 113.862 114.554 -0.006 0.000 2.893 19 T HA 0.870 5.222 4.350 0.003 0.000 0.291 19 T C -0.980 173.730 174.700 0.017 0.000 1.028 19 T CA -0.763 61.340 62.100 0.005 0.000 0.995 19 T CB 1.615 70.486 68.868 0.005 0.000 1.051 19 T HN 0.422 nan 8.240 nan 0.000 0.470 20 V N 1.226 121.142 119.914 0.004 0.000 2.841 20 V HA 0.869 4.990 4.120 0.003 0.000 0.310 20 V C 0.739 176.879 176.094 0.078 0.000 1.090 20 V CA 0.274 62.563 62.300 -0.019 0.000 0.930 20 V CB 1.189 32.850 31.823 -0.270 0.000 1.014 20 V HN 1.696 nan 8.190 nan 0.000 0.425 21 G N 3.597 112.476 108.800 0.131 0.000 2.829 21 G HA2 -0.029 3.932 3.960 0.003 0.000 0.628 21 G HA3 -0.029 3.932 3.960 0.003 0.000 0.628 21 G C -0.419 174.554 174.900 0.121 0.000 1.412 21 G CA -0.206 45.009 45.100 0.192 0.000 0.864 21 G HN 1.048 nan 8.290 nan 0.000 0.544 22 S N 2.603 118.370 115.700 0.111 0.000 2.659 22 S HA 0.699 5.171 4.470 0.003 0.000 0.312 22 S C -2.030 172.605 174.600 0.060 0.000 1.114 22 S CA -0.587 57.656 58.200 0.073 0.000 1.063 22 S CB 2.627 65.866 63.200 0.066 0.000 0.996 22 S HN 0.814 nan 8.310 nan 0.000 0.478 23 P HA 0.264 nan 4.420 nan 0.000 0.272 23 P C -2.916 174.410 177.300 0.044 0.000 1.230 23 P CA -1.602 61.519 63.100 0.036 0.000 0.788 23 P CB -0.729 30.984 31.700 0.022 0.000 0.949 24 P HA 0.079 nan 4.420 nan 0.000 0.261 24 P C -0.453 176.866 177.300 0.031 0.000 1.183 24 P CA 0.751 63.872 63.100 0.036 0.000 0.761 24 P CB 0.077 31.790 31.700 0.022 0.000 0.785 25 Q N 1.896 121.722 119.800 0.043 0.000 2.372 25 Q HA 0.250 4.592 4.340 0.003 0.000 0.259 25 Q C -0.265 175.746 176.000 0.017 0.000 0.993 25 Q CA -0.402 55.421 55.803 0.035 0.000 0.854 25 Q CB 0.933 29.719 28.738 0.079 0.000 1.231 25 Q HN 0.372 nan 8.270 nan 0.000 0.462 26 T N 3.546 118.102 114.554 0.004 0.000 2.901 26 T HA 0.399 4.751 4.350 0.003 0.000 0.301 26 T C -0.127 174.572 174.700 -0.001 0.000 1.012 26 T CA 0.143 62.243 62.100 -0.000 0.000 1.135 26 T CB 0.283 69.150 68.868 -0.002 0.000 0.936 26 T HN 0.370 nan 8.240 nan 0.000 0.539 27 L N 2.760 123.985 121.223 0.003 0.000 2.518 27 L HA 0.445 4.787 4.340 0.003 0.000 0.257 27 L C -0.653 176.224 176.870 0.011 0.000 0.980 27 L CA -1.252 53.590 54.840 0.004 0.000 0.837 27 L CB 2.183 44.251 42.059 0.015 0.000 1.410 27 L HN 0.443 nan 8.230 nan 0.000 0.410 28 N N 2.470 121.161 118.700 -0.015 0.000 2.426 28 N HA 0.531 5.273 4.740 0.003 0.000 0.275 28 N C -1.129 174.420 175.510 0.066 0.000 1.019 28 N CA -0.366 52.662 53.050 -0.037 0.000 0.941 28 N CB 1.892 40.175 38.487 -0.340 0.000 1.123 28 N HN 0.284 nan 8.380 nan 0.000 0.486 29 I N 2.447 123.074 120.570 0.096 0.000 2.436 29 I HA 0.299 4.471 4.170 0.003 0.000 0.289 29 I C 0.299 176.402 176.117 -0.024 0.000 1.010 29 I CA -0.808 60.534 61.300 0.071 0.000 1.098 29 I CB 1.600 39.631 38.000 0.053 0.000 1.266 29 I HN 0.311 nan 8.210 nan 0.000 0.434 30 L N 6.890 127.949 121.223 -0.273 0.000 2.410 30 L HA 0.278 4.620 4.340 0.003 0.000 0.273 30 L C -0.329 176.362 176.870 -0.299 0.000 1.152 30 L CA -0.171 54.383 54.840 -0.478 0.000 0.855 30 L CB 0.950 42.261 42.059 -1.248 0.000 1.129 30 L HN 0.326 nan 8.230 nan 0.000 0.463 31 V N 4.658 124.447 119.914 -0.208 0.000 2.427 31 V HA 0.169 4.291 4.120 0.003 0.000 0.268 31 V C -0.335 175.648 176.094 -0.185 0.000 1.046 31 V CA -0.144 62.038 62.300 -0.198 0.000 0.970 31 V CB 0.958 32.676 31.823 -0.174 0.000 1.001 31 V HN 0.732 nan 8.190 nan 0.000 0.476 32 D N 3.249 123.544 120.400 -0.175 0.000 2.469 32 D HA 0.246 4.888 4.640 0.003 0.000 0.251 32 D C 1.023 177.280 176.300 -0.073 0.000 1.173 32 D CA -0.225 53.708 54.000 -0.112 0.000 0.882 32 D CB 1.799 42.543 40.800 -0.094 0.000 1.129 32 D HN 0.572 nan 8.370 nan 0.000 0.549 33 T N 0.005 114.521 114.554 -0.063 0.000 3.148 33 T HA 0.167 4.518 4.350 0.003 0.000 0.253 33 T C 1.510 176.320 174.700 0.183 0.000 1.134 33 T CA 0.277 62.380 62.100 0.005 0.000 1.051 33 T CB 0.183 68.945 68.868 -0.178 0.000 0.959 33 T HN 0.300 nan 8.240 nan 0.000 0.525 34 G N 0.917 109.803 108.800 0.142 0.000 3.088 34 G HA2 0.396 4.357 3.960 0.003 0.000 0.217 34 G HA3 0.396 4.357 3.960 0.003 0.000 0.217 34 G C 0.403 175.443 174.900 0.234 0.000 1.159 34 G CA 0.162 45.395 45.100 0.222 0.000 0.760 34 G HN 0.760 nan 8.290 nan 0.000 0.550 35 S N -1.834 113.962 115.700 0.160 0.000 2.685 35 S HA 0.644 5.115 4.470 0.003 0.000 0.282 35 S C 0.084 174.734 174.600 0.083 0.000 1.159 35 S CA -0.206 58.086 58.200 0.154 0.000 0.833 35 S CB 1.910 65.331 63.200 0.367 0.000 1.151 35 S HN -0.069 nan 8.310 nan 0.000 0.485 36 S N 0.062 115.808 115.700 0.077 0.000 2.733 36 S HA 0.350 4.822 4.470 0.003 0.000 0.247 36 S C -0.288 174.398 174.600 0.143 0.000 1.043 36 S CA -0.441 57.801 58.200 0.071 0.000 1.066 36 S CB -0.385 62.830 63.200 0.026 0.000 1.045 36 S HN 0.697 nan 8.310 nan 0.000 0.586 37 N N 1.341 120.166 118.700 0.208 0.000 2.456 37 N HA 0.434 5.176 4.740 0.003 0.000 0.288 37 N C -1.313 174.412 175.510 0.359 0.000 1.059 37 N CA -0.423 52.798 53.050 0.286 0.000 0.946 37 N CB 0.917 39.613 38.487 0.349 0.000 1.150 37 N HN 0.293 nan 8.380 nan 0.000 0.479 38 F N 2.275 122.303 119.950 0.129 0.000 2.334 38 F HA 0.650 5.178 4.527 0.003 0.000 0.367 38 F C -0.546 175.256 175.800 0.004 0.000 1.115 38 F CA -0.777 57.251 58.000 0.046 0.000 1.116 38 F CB 0.342 39.363 39.000 0.034 0.000 1.230 38 F HN 0.423 nan 8.300 nan 0.000 0.484 39 A N 6.133 128.930 122.820 -0.038 0.000 2.386 39 A HA 0.766 5.088 4.320 0.003 0.000 0.311 39 A C -1.347 176.036 177.584 -0.335 0.000 1.068 39 A CA -0.538 51.258 52.037 -0.401 0.000 0.743 39 A CB 1.760 20.289 19.000 -0.785 0.000 1.258 39 A HN 0.914 nan 8.150 nan 0.000 0.429 40 V N -0.486 119.215 119.914 -0.356 0.000 2.925 40 V HA 0.928 5.050 4.120 0.003 0.000 0.311 40 V C 0.264 176.364 176.094 0.009 0.000 1.104 40 V CA -0.218 62.010 62.300 -0.119 0.000 0.954 40 V CB 1.381 33.067 31.823 -0.228 0.000 1.022 40 V HN 1.622 nan 8.190 nan 0.000 0.427 41 G N 1.617 110.527 108.800 0.182 0.000 2.343 41 G HA2 0.559 4.521 3.960 0.003 0.000 0.254 41 G HA3 0.559 4.521 3.960 0.003 0.000 0.254 41 G C 0.375 175.371 174.900 0.160 0.000 1.277 41 G CA 0.076 45.274 45.100 0.164 0.000 0.909 41 G HN 1.955 nan 8.290 nan 0.000 0.502 42 A N 1.481 124.356 122.820 0.091 0.000 2.705 42 A HA 0.797 5.119 4.320 0.003 0.000 0.294 42 A C 0.482 177.993 177.584 -0.121 0.000 1.039 42 A CA 0.458 52.570 52.037 0.126 0.000 1.005 42 A CB -0.040 19.018 19.000 0.097 0.000 1.192 42 A HN 1.994 nan 8.150 nan 0.000 0.513 43 A N -0.225 122.269 122.820 -0.543 0.000 2.599 43 A HA 0.690 5.012 4.320 0.003 0.000 0.294 43 A C -3.369 173.566 177.584 -1.081 0.000 1.055 43 A CA -1.106 50.429 52.037 -0.836 0.000 0.683 43 A CB 0.358 19.174 19.000 -0.307 0.000 1.278 43 A HN 0.039 nan 8.150 nan 0.000 0.412 44 P HA 0.183 nan 4.420 nan 0.000 0.260 44 P C -0.838 176.348 177.300 -0.190 0.000 1.172 44 P CA 0.907 63.751 63.100 -0.427 0.000 0.760 44 P CB 0.061 31.647 31.700 -0.190 0.000 0.773 45 H N 4.393 123.338 119.070 -0.208 0.000 2.947 45 H HA 0.219 4.776 4.556 0.002 0.000 0.354 45 H C -2.152 173.086 175.328 -0.150 0.000 1.085 45 H CA -2.024 53.917 56.048 -0.179 0.000 1.253 45 H CB 2.036 31.674 29.762 -0.206 0.000 1.757 45 H HN 0.135 nan 8.280 nan 0.000 0.523 46 P HA -0.151 nan 4.420 nan 0.000 0.218 46 P C 1.057 178.379 177.300 0.037 0.000 1.154 46 P CA 1.657 64.571 63.100 -0.310 0.000 0.872 46 P CB -0.035 31.267 31.700 -0.664 0.000 0.790 47 F N -2.165 117.952 119.950 0.279 0.000 2.797 47 F HA 0.115 4.644 4.527 0.003 0.000 0.302 47 F C 0.962 176.771 175.800 0.015 0.000 1.130 47 F CA -0.496 57.604 58.000 0.166 0.000 1.387 47 F CB 0.073 39.165 39.000 0.153 0.000 1.107 47 F HN -0.185 nan 8.300 nan 0.000 0.577 48 L N 0.247 121.587 121.223 0.195 0.000 2.272 48 L HA 0.242 4.584 4.340 0.003 0.000 0.289 48 L C 0.854 177.851 176.870 0.211 0.000 1.032 48 L CA -0.372 54.474 54.840 0.010 0.000 0.810 48 L CB 1.150 43.111 42.059 -0.163 0.000 1.205 48 L HN 0.188 nan 8.230 nan 0.000 0.422 49 H N 3.142 122.195 119.070 -0.028 0.000 2.544 49 H HA 0.096 4.654 4.556 0.002 0.000 0.269 49 H C 0.194 175.520 175.328 -0.003 0.000 0.970 49 H CA 0.018 56.060 56.048 -0.009 0.000 1.219 49 H CB 0.557 30.300 29.762 -0.032 0.000 1.421 49 H HN 0.542 nan 8.280 nan 0.000 0.555 50 R N -0.270 120.304 120.500 0.123 0.000 2.752 50 R HA 0.387 4.729 4.340 0.003 0.000 0.271 50 R C -1.924 174.437 176.300 0.101 0.000 1.026 50 R CA -0.996 55.118 56.100 0.024 0.000 0.901 50 R CB 1.593 31.873 30.300 -0.033 0.000 1.243 50 R HN 0.057 nan 8.270 nan 0.000 0.463 51 Y N -2.555 117.735 120.300 -0.017 0.000 2.750 51 Y HA 0.442 4.993 4.550 0.002 0.000 0.335 51 Y C -1.735 174.202 175.900 0.062 0.000 1.252 51 Y CA -1.691 56.406 58.100 -0.004 0.000 1.064 51 Y CB 0.554 38.995 38.460 -0.031 0.000 1.321 51 Y HN 0.591 nan 8.280 nan 0.000 0.451 52 Y N 2.937 123.315 120.300 0.130 0.000 2.537 52 Y HA 0.311 4.863 4.550 0.003 0.000 0.339 52 Y C -0.422 175.508 175.900 0.049 0.000 1.066 52 Y CA -0.553 57.558 58.100 0.020 0.000 1.357 52 Y CB 0.642 39.093 38.460 -0.016 0.000 1.175 52 Y HN 0.661 nan 8.280 nan 0.000 0.525 53 Q N 7.176 126.865 119.800 -0.186 0.000 2.509 53 Q HA 0.250 4.591 4.340 0.003 0.000 0.230 53 Q C 1.017 176.687 176.000 -0.551 0.000 1.089 53 Q CA -0.375 55.246 55.803 -0.304 0.000 0.901 53 Q CB 0.843 29.443 28.738 -0.229 0.000 1.208 53 Q HN 0.801 nan 8.270 nan 0.000 0.529 54 R N 1.121 121.082 120.500 -0.898 0.000 2.091 54 R HA -0.209 4.132 4.340 0.003 0.000 0.238 54 R C 2.129 178.111 176.300 -0.531 0.000 1.136 54 R CA 1.552 57.022 56.100 -1.050 0.000 0.959 54 R CB 0.025 29.464 30.300 -1.434 0.000 0.856 54 R HN 0.595 nan 8.270 nan 0.000 0.437 55 Q N 1.194 120.787 119.800 -0.345 0.000 2.364 55 Q HA -0.150 4.191 4.340 0.003 0.000 0.209 55 Q C 1.421 177.361 176.000 -0.100 0.000 0.977 55 Q CA 1.472 57.176 55.803 -0.164 0.000 0.885 55 Q CB -0.103 28.569 28.738 -0.111 0.000 0.941 55 Q HN 0.453 nan 8.270 nan 0.000 0.464 56 L N 0.827 121.977 121.223 -0.120 0.000 2.607 56 L HA 0.248 4.590 4.340 0.003 0.000 0.228 56 L C 0.798 177.658 176.870 -0.016 0.000 1.123 56 L CA -0.169 54.636 54.840 -0.060 0.000 0.890 56 L CB 0.368 42.387 42.059 -0.067 0.000 1.103 56 L HN 0.004 nan 8.230 nan 0.000 0.468 57 S N -0.473 115.224 115.700 -0.004 0.000 2.433 57 S HA 0.199 4.670 4.470 0.003 0.000 0.310 57 S C 1.121 175.790 174.600 0.115 0.000 1.097 57 S CA -0.496 57.753 58.200 0.081 0.000 1.103 57 S CB 1.402 64.698 63.200 0.161 0.000 0.992 57 S HN 0.291 nan 8.310 nan 0.000 0.469 58 S N 2.826 118.581 115.700 0.092 0.000 2.522 58 S HA -0.046 4.425 4.470 0.003 0.000 0.227 58 S C 1.302 175.957 174.600 0.093 0.000 0.986 58 S CA 0.849 59.099 58.200 0.083 0.000 0.929 58 S CB -0.556 62.676 63.200 0.054 0.000 0.769 58 S HN 0.835 nan 8.310 nan 0.000 0.529 59 T N -2.198 112.428 114.554 0.119 0.000 3.069 59 T HA 0.233 4.585 4.350 0.003 0.000 0.252 59 T C 0.204 174.988 174.700 0.140 0.000 1.053 59 T CA -0.579 61.584 62.100 0.106 0.000 0.964 59 T CB -0.656 68.271 68.868 0.097 0.000 1.005 59 T HN 0.457 nan 8.240 nan 0.000 0.532 60 Y N 3.154 123.499 120.300 0.076 0.000 2.425 60 Y HA 0.471 5.021 4.550 0.001 0.000 0.331 60 Y C 0.024 175.960 175.900 0.061 0.000 1.157 60 Y CA -1.107 57.049 58.100 0.093 0.000 1.372 60 Y CB 0.503 39.008 38.460 0.076 0.000 1.253 60 Y HN 0.019 nan 8.280 nan 0.000 0.536 61 R N 4.549 124.517 120.500 -0.887 0.000 2.575 61 R HA 0.194 4.535 4.340 0.003 0.000 0.293 61 R C -1.631 174.128 176.300 -0.902 0.000 0.983 61 R CA -1.093 54.548 56.100 -0.766 0.000 0.887 61 R CB 1.504 31.629 30.300 -0.293 0.000 1.184 61 R HN 0.661 nan 8.270 nan 0.000 0.445 62 D N 2.956 122.983 120.400 -0.622 0.000 2.277 62 D HA 0.118 4.760 4.640 0.003 0.000 0.249 62 D C 0.628 176.876 176.300 -0.088 0.000 1.134 62 D CA -0.222 53.644 54.000 -0.224 0.000 0.863 62 D CB 1.408 42.209 40.800 0.002 0.000 1.143 62 D HN 0.470 nan 8.370 nan 0.000 0.458 63 L N 3.066 124.280 121.223 -0.014 0.000 2.509 63 L HA 0.154 4.496 4.340 0.003 0.000 0.222 63 L C 0.619 177.504 176.870 0.025 0.000 1.123 63 L CA -0.012 54.832 54.840 0.007 0.000 0.856 63 L CB -0.085 41.993 42.059 0.032 0.000 0.985 63 L HN 0.484 nan 8.230 nan 0.000 0.456 64 R N 0.806 121.331 120.500 0.042 0.000 3.152 64 R HA -0.184 4.158 4.340 0.003 0.000 0.252 64 R C -0.300 176.028 176.300 0.046 0.000 0.930 64 R CA 0.552 56.679 56.100 0.045 0.000 0.642 64 R CB -1.519 28.799 30.300 0.030 0.000 1.205 64 R HN 0.210 nan 8.270 nan 0.000 0.452 65 K N -0.049 120.387 120.400 0.060 0.000 2.570 65 K HA 0.396 4.717 4.320 0.003 0.000 0.256 65 K C -0.191 176.455 176.600 0.077 0.000 0.939 65 K CA -0.098 56.224 56.287 0.059 0.000 0.833 65 K CB 1.619 34.151 32.500 0.053 0.000 1.318 65 K HN 0.202 nan 8.250 nan 0.000 0.433 66 G N 1.255 110.098 108.800 0.073 0.000 2.537 66 G HA2 0.518 4.479 3.960 0.003 0.000 0.273 66 G HA3 0.518 4.479 3.960 0.003 0.000 0.273 66 G C -1.104 173.859 174.900 0.106 0.000 1.189 66 G CA -0.431 44.724 45.100 0.092 0.000 0.881 66 G HN 0.393 nan 8.290 nan 0.000 0.535 67 V N 0.998 121.000 119.914 0.147 0.000 2.851 67 V HA 0.656 4.778 4.120 0.003 0.000 0.307 67 V C -2.091 174.090 176.094 0.145 0.000 1.129 67 V CA -1.030 61.357 62.300 0.144 0.000 0.932 67 V CB 1.849 33.785 31.823 0.188 0.000 1.024 67 V HN 0.814 nan 8.190 nan 0.000 0.426 68 Y N 5.886 126.095 120.300 -0.152 0.000 2.326 68 Y HA 0.774 5.325 4.550 0.002 0.000 0.331 68 Y C -1.108 174.448 175.900 -0.572 0.000 0.962 68 Y CA -0.955 56.951 58.100 -0.323 0.000 1.167 68 Y CB 1.946 40.285 38.460 -0.201 0.000 1.148 68 Y HN 0.473 nan 8.280 nan 0.000 0.463 69 V N 9.742 128.731 119.914 -1.542 0.000 2.325 69 V HA 0.418 4.540 4.120 0.003 0.000 0.280 69 V C -2.450 172.582 176.094 -1.769 0.000 1.016 69 V CA -1.602 59.721 62.300 -1.628 0.000 0.818 69 V CB 1.556 32.369 31.823 -1.683 0.000 1.019 69 V HN 0.662 nan 8.190 nan 0.000 0.434 70 P HA 0.456 nan 4.420 nan 0.000 0.296 70 P C -1.469 175.428 177.300 -0.672 0.000 1.306 70 P CA -0.362 62.194 63.100 -0.906 0.000 0.818 70 P CB 1.348 32.653 31.700 -0.657 0.000 0.969 71 Y N 0.032 120.227 120.300 -0.174 0.000 2.596 71 Y HA 0.262 4.814 4.550 0.002 0.000 0.326 71 Y C 2.436 178.334 175.900 -0.004 0.000 1.167 71 Y CA -0.350 57.727 58.100 -0.039 0.000 1.246 71 Y CB 0.100 38.603 38.460 0.072 0.000 1.347 71 Y HN 0.209 nan 8.280 nan 0.000 0.515 72 T N -0.078 114.597 114.554 0.202 0.000 2.759 72 T HA -0.220 4.132 4.350 0.003 0.000 0.269 72 T C 0.316 175.080 174.700 0.107 0.000 1.042 72 T CA 1.606 63.768 62.100 0.103 0.000 1.140 72 T CB -0.172 68.735 68.868 0.065 0.000 0.864 72 T HN 0.493 nan 8.240 nan 0.000 0.455 73 Q N -0.266 119.626 119.800 0.153 0.000 2.414 73 Q HA 0.481 4.823 4.340 0.003 0.000 0.256 73 Q C -0.659 175.467 176.000 0.211 0.000 0.974 73 Q CA -0.294 55.592 55.803 0.138 0.000 0.723 73 Q CB 0.910 29.703 28.738 0.091 0.000 1.281 73 Q HN 0.384 nan 8.270 nan 0.000 0.470 74 G N 2.739 111.679 108.800 0.233 0.000 2.587 74 G HA2 0.000 3.962 3.960 0.003 0.000 0.686 74 G HA3 0.000 3.962 3.960 0.003 0.000 0.686 74 G C -1.697 173.415 174.900 0.353 0.000 1.236 74 G CA -0.401 44.899 45.100 0.334 0.000 0.820 74 G HN 0.738 nan 8.290 nan 0.000 0.645 75 K N -0.551 120.024 120.400 0.293 0.000 2.587 75 K HA 0.729 5.051 4.320 0.003 0.000 0.276 75 K C -0.587 176.019 176.600 0.011 0.000 0.956 75 K CA -1.051 55.228 56.287 -0.013 0.000 0.857 75 K CB 1.796 34.267 32.500 -0.048 0.000 1.431 75 K HN 1.541 nan 8.250 nan 0.000 0.420 76 W N 0.804 121.996 121.300 -0.181 0.000 3.003 76 W HA 0.623 5.284 4.660 0.002 0.000 0.362 76 W C -1.546 174.966 176.519 -0.013 0.000 1.213 76 W CA -0.822 56.435 57.345 -0.147 0.000 1.157 76 W CB 1.021 30.211 29.460 -0.449 0.000 1.493 76 W HN 0.897 nan 8.180 nan 0.000 0.589 77 E N 0.776 121.321 120.200 0.575 0.000 2.412 77 E HA 0.762 5.114 4.350 0.003 0.000 0.279 77 E C -0.692 176.174 176.600 0.444 0.000 0.984 77 E CA -0.852 55.837 56.400 0.483 0.000 0.788 77 E CB 2.222 32.089 29.700 0.279 0.000 1.277 77 E HN 0.873 nan 8.360 nan 0.000 0.455 78 G N 0.881 109.897 108.800 0.359 0.000 2.428 78 G HA2 0.363 4.324 3.960 0.003 0.000 0.305 78 G HA3 0.363 4.324 3.960 0.003 0.000 0.305 78 G C -1.658 173.349 174.900 0.179 0.000 1.260 78 G CA -0.854 44.379 45.100 0.221 0.000 0.853 78 G HN 0.456 nan 8.290 nan 0.000 0.480 79 E N -0.039 120.242 120.200 0.135 0.000 2.179 79 E HA 0.586 4.938 4.350 0.003 0.000 0.275 79 E C -0.028 176.657 176.600 0.142 0.000 0.945 79 E CA -0.472 56.005 56.400 0.129 0.000 0.792 79 E CB 2.228 31.998 29.700 0.116 0.000 1.125 79 E HN 0.401 nan 8.360 nan 0.000 0.397 80 L N 1.945 123.249 121.223 0.135 0.000 2.453 80 L HA 0.662 5.003 4.340 0.003 0.000 0.261 80 L C 0.794 177.748 176.870 0.139 0.000 1.179 80 L CA 0.099 55.016 54.840 0.129 0.000 0.813 80 L CB 0.658 42.781 42.059 0.108 0.000 1.110 80 L HN 0.715 nan 8.230 nan 0.000 0.466 81 G N -0.116 108.765 108.800 0.135 0.000 2.342 81 G HA2 0.505 4.467 3.960 0.003 0.000 0.297 81 G HA3 0.505 4.467 3.960 0.003 0.000 0.297 81 G C -1.275 173.690 174.900 0.109 0.000 1.313 81 G CA 0.067 45.241 45.100 0.123 0.000 0.830 81 G HN 0.671 nan 8.290 nan 0.000 0.506 82 T N -2.198 112.393 114.554 0.062 0.000 2.865 82 T HA 0.809 5.161 4.350 0.003 0.000 0.294 82 T C -1.492 173.286 174.700 0.130 0.000 1.119 82 T CA -0.453 61.700 62.100 0.088 0.000 1.007 82 T CB 2.977 71.872 68.868 0.044 0.000 1.225 82 T HN 0.893 nan 8.240 nan 0.000 0.515 83 D N -0.596 119.891 120.400 0.145 0.000 2.764 83 D HA 0.270 4.911 4.640 0.003 0.000 0.293 83 D C -1.132 175.253 176.300 0.140 0.000 1.287 83 D CA -0.621 53.483 54.000 0.172 0.000 0.768 83 D CB 1.314 42.283 40.800 0.281 0.000 1.288 83 D HN 0.724 nan 8.370 nan 0.000 0.426 84 L N 0.879 122.179 121.223 0.127 0.000 2.397 84 L HA 0.564 4.905 4.340 0.003 0.000 0.271 84 L C -0.008 176.936 176.870 0.123 0.000 1.148 84 L CA -0.572 54.333 54.840 0.110 0.000 0.825 84 L CB 1.092 43.202 42.059 0.084 0.000 1.117 84 L HN 0.117 nan 8.230 nan 0.000 0.456 85 V N 1.641 121.643 119.914 0.147 0.000 2.876 85 V HA 0.613 4.734 4.120 0.003 0.000 0.312 85 V C -0.360 175.814 176.094 0.133 0.000 1.085 85 V CA -0.460 61.937 62.300 0.162 0.000 0.945 85 V CB 2.278 34.275 31.823 0.290 0.000 1.017 85 V HN 0.857 nan 8.190 nan 0.000 0.428 86 S N 2.476 118.224 115.700 0.079 0.000 2.607 86 S HA 0.725 5.197 4.470 0.003 0.000 0.273 86 S C -1.099 173.509 174.600 0.014 0.000 1.148 86 S CA -0.539 57.695 58.200 0.057 0.000 0.833 86 S CB 1.944 65.164 63.200 0.034 0.000 1.130 86 S HN 0.556 nan 8.310 nan 0.000 0.470 87 I N 2.726 123.307 120.570 0.018 0.000 2.437 87 I HA 0.275 4.446 4.170 0.003 0.000 0.279 87 I C -2.037 174.065 176.117 -0.025 0.000 1.028 87 I CA -2.203 59.091 61.300 -0.010 0.000 1.142 87 I CB 1.834 39.843 38.000 0.016 0.000 1.266 87 I HN 0.385 nan 8.210 nan 0.000 0.461 88 P HA -0.203 nan 4.420 nan 0.000 0.213 88 P C 0.587 177.762 177.300 -0.208 0.000 1.176 88 P CA 1.614 64.583 63.100 -0.218 0.000 0.919 88 P CB 0.063 31.525 31.700 -0.396 0.000 0.791 89 H N -0.882 118.217 119.070 0.047 0.000 2.713 89 H HA 0.512 5.069 4.556 0.003 0.000 0.294 89 H C 1.045 176.411 175.328 0.062 0.000 1.366 89 H CA 0.217 56.297 56.048 0.055 0.000 1.139 89 H CB -0.632 29.161 29.762 0.052 0.000 1.487 89 H HN 0.146 nan 8.280 nan 0.000 0.504 90 G N 0.729 109.607 108.800 0.130 0.000 3.058 90 G HA2 0.277 4.239 3.960 0.003 0.000 0.282 90 G HA3 0.277 4.239 3.960 0.003 0.000 0.282 90 G C -2.659 172.311 174.900 0.117 0.000 1.248 90 G CA -1.270 43.902 45.100 0.120 0.000 0.822 90 G HN -0.050 nan 8.290 nan 0.000 0.579 91 P HA 0.063 nan 4.420 nan 0.000 0.267 91 P C -0.656 176.690 177.300 0.077 0.000 1.209 91 P CA -0.223 62.942 63.100 0.109 0.000 0.763 91 P CB 0.640 32.398 31.700 0.097 0.000 0.816 92 N N 3.551 122.295 118.700 0.073 0.000 2.454 92 N HA 0.147 4.889 4.740 0.003 0.000 0.285 92 N C -0.977 174.557 175.510 0.040 0.000 1.233 92 N CA 0.375 53.456 53.050 0.052 0.000 1.036 92 N CB -0.410 38.107 38.487 0.051 0.000 1.423 92 N HN 0.221 nan 8.380 nan 0.000 0.495 93 V N 1.961 121.894 119.914 0.032 0.000 3.225 93 V HA 0.395 4.516 4.120 0.003 0.000 0.293 93 V C -1.038 175.068 176.094 0.019 0.000 1.405 93 V CA -0.599 61.710 62.300 0.015 0.000 1.038 93 V CB 2.457 34.277 31.823 -0.004 0.000 1.123 93 V HN 0.457 nan 8.190 nan 0.000 0.447 94 T N 3.561 118.122 114.554 0.011 0.000 2.812 94 T HA 0.696 5.047 4.350 0.003 0.000 0.282 94 T C -0.771 173.935 174.700 0.010 0.000 0.990 94 T CA -0.198 61.918 62.100 0.026 0.000 0.960 94 T CB 1.368 70.253 68.868 0.028 0.000 0.948 94 T HN 1.188 nan 8.240 nan 0.000 0.438 95 V N 2.042 121.973 119.914 0.028 0.000 3.001 95 V HA 0.780 4.901 4.120 0.003 0.000 0.314 95 V C -0.677 175.444 176.094 0.045 0.000 1.099 95 V CA -1.474 60.821 62.300 -0.008 0.000 0.989 95 V CB 2.141 33.903 31.823 -0.103 0.000 1.040 95 V HN 0.846 nan 8.190 nan 0.000 0.434 96 R N 2.370 122.883 120.500 0.021 0.000 2.265 96 R HA 0.837 5.178 4.340 0.003 0.000 0.319 96 R C -0.404 175.939 176.300 0.071 0.000 1.006 96 R CA 0.353 56.488 56.100 0.059 0.000 0.880 96 R CB 1.247 31.568 30.300 0.035 0.000 1.077 96 R HN 1.314 nan 8.270 nan 0.000 0.454 97 A N 3.704 126.616 122.820 0.153 0.000 2.569 97 A HA 0.441 4.763 4.320 0.003 0.000 0.290 97 A C -1.234 176.479 177.584 0.214 0.000 1.136 97 A CA -1.058 51.100 52.037 0.201 0.000 0.710 97 A CB 1.441 20.672 19.000 0.386 0.000 1.303 97 A HN 0.774 nan 8.150 nan 0.000 0.413 98 N N 0.174 119.002 118.700 0.214 0.000 2.530 98 N HA 0.480 5.221 4.740 0.003 0.000 0.273 98 N C -0.960 174.666 175.510 0.194 0.000 1.173 98 N CA 0.520 53.675 53.050 0.175 0.000 0.967 98 N CB 0.837 39.416 38.487 0.154 0.000 1.109 98 N HN 0.515 nan 8.380 nan 0.000 0.453 99 I N 0.688 121.304 120.570 0.076 0.000 2.569 99 I HA 0.308 4.480 4.170 0.003 0.000 0.290 99 I C -0.508 175.581 176.117 -0.047 0.000 1.088 99 I CA -0.969 60.257 61.300 -0.123 0.000 1.047 99 I CB 2.020 39.870 38.000 -0.249 0.000 1.237 99 I HN 0.378 nan 8.210 nan 0.000 0.421 100 A N 4.910 127.660 122.820 -0.117 0.000 2.260 100 A HA 0.781 5.103 4.320 0.003 0.000 0.312 100 A C 0.186 177.681 177.584 -0.148 0.000 1.321 100 A CA -0.459 51.552 52.037 -0.044 0.000 0.928 100 A CB 0.628 19.648 19.000 0.033 0.000 1.158 100 A HN 0.799 nan 8.150 nan 0.000 0.542 101 A N 3.911 126.730 122.820 -0.001 0.000 2.395 101 A HA 0.516 4.838 4.320 0.003 0.000 0.286 101 A C 0.105 177.673 177.584 -0.026 0.000 1.193 101 A CA -0.236 51.819 52.037 0.030 0.000 0.852 101 A CB -0.468 18.592 19.000 0.100 0.000 1.118 101 A HN 0.763 nan 8.150 nan 0.000 0.524 102 I N 3.736 124.243 120.570 -0.104 0.000 2.421 102 I HA 0.071 4.243 4.170 0.003 0.000 0.291 102 I C 1.385 177.531 176.117 0.048 0.000 1.089 102 I CA 0.202 61.452 61.300 -0.084 0.000 1.354 102 I CB 0.880 38.774 38.000 -0.176 0.000 1.413 102 I HN 0.827 nan 8.210 nan 0.000 0.513 103 T N 1.020 115.627 114.554 0.088 0.000 3.001 103 T HA 0.319 4.671 4.350 0.003 0.000 0.251 103 T C 0.412 175.181 174.700 0.115 0.000 1.040 103 T CA -0.108 62.034 62.100 0.069 0.000 0.985 103 T CB 0.282 69.181 68.868 0.051 0.000 1.011 103 T HN 0.574 nan 8.240 nan 0.000 0.509 104 E N 0.601 120.911 120.200 0.184 0.000 2.378 104 E HA 0.538 4.889 4.350 0.003 0.000 0.283 104 E C -1.523 175.247 176.600 0.284 0.000 0.979 104 E CA -0.682 55.847 56.400 0.214 0.000 0.795 104 E CB 2.337 32.130 29.700 0.155 0.000 1.221 104 E HN 0.360 nan 8.360 nan 0.000 0.428 105 S N 1.281 117.172 115.700 0.317 0.000 2.596 105 S HA 0.677 5.148 4.470 0.003 0.000 0.270 105 S C -1.647 173.146 174.600 0.322 0.000 1.155 105 S CA -0.982 57.419 58.200 0.334 0.000 0.827 105 S CB 2.226 65.632 63.200 0.343 0.000 1.130 105 S HN 0.400 nan 8.310 nan 0.000 0.467 106 D N 0.404 120.987 120.400 0.304 0.000 2.575 106 D HA 0.386 5.028 4.640 0.003 0.000 0.250 106 D C -0.904 175.567 176.300 0.285 0.000 1.279 106 D CA -0.351 53.807 54.000 0.265 0.000 0.925 106 D CB 0.824 41.742 40.800 0.197 0.000 1.261 106 D HN 0.725 nan 8.370 nan 0.000 0.567 107 K N 2.182 122.755 120.400 0.288 0.000 3.035 107 K HA -0.251 4.070 4.320 0.003 0.000 0.262 107 K C 0.179 176.940 176.600 0.268 0.000 1.024 107 K CA 0.590 57.027 56.287 0.250 0.000 0.748 107 K CB -1.302 31.311 32.500 0.190 0.000 1.247 107 K HN 0.440 nan 8.250 nan 0.000 0.482 108 F N -0.232 119.791 119.950 0.122 0.000 2.537 108 F HA 0.292 4.820 4.527 0.003 0.000 0.277 108 F C 0.360 176.106 175.800 -0.089 0.000 1.013 108 F CA -0.176 57.840 58.000 0.027 0.000 1.332 108 F CB 0.621 39.612 39.000 -0.014 0.000 1.108 108 F HN -0.039 nan 8.300 nan 0.000 0.679 109 F N 2.997 122.919 119.950 -0.045 0.000 2.413 109 F HA 0.329 4.857 4.527 0.002 0.000 0.359 109 F C -0.027 175.603 175.800 -0.283 0.000 1.122 109 F CA -0.556 57.226 58.000 -0.363 0.000 1.160 109 F CB 0.376 39.207 39.000 -0.282 0.000 1.146 109 F HN -0.257 nan 8.300 nan 0.000 0.514 110 I N 3.174 123.514 120.570 -0.384 0.000 2.428 110 I HA 0.076 4.248 4.170 0.003 0.000 0.289 110 I C 0.231 175.996 176.117 -0.587 0.000 1.019 110 I CA -0.594 60.467 61.300 -0.400 0.000 1.351 110 I CB 0.803 38.620 38.000 -0.306 0.000 1.412 110 I HN 0.495 nan 8.210 nan 0.000 0.513 111 N N 4.262 122.461 118.700 -0.836 0.000 2.452 111 N HA 0.236 4.977 4.740 0.003 0.000 0.266 111 N C 0.795 176.047 175.510 -0.429 0.000 1.209 111 N CA 1.314 53.855 53.050 -0.850 0.000 0.929 111 N CB 0.649 38.481 38.487 -1.092 0.000 1.063 111 N HN 0.834 nan 8.380 nan 0.000 0.472 112 G N 1.761 110.362 108.800 -0.333 0.000 2.157 112 G HA2 -0.343 3.618 3.960 0.003 0.000 0.248 112 G HA3 -0.343 3.618 3.960 0.003 0.000 0.248 112 G C 1.124 175.877 174.900 -0.244 0.000 0.979 112 G CA 0.859 45.818 45.100 -0.234 0.000 0.650 112 G HN 0.894 nan 8.290 nan 0.000 0.529 113 S N -0.164 115.308 115.700 -0.379 0.000 2.383 113 S HA -0.154 4.317 4.470 0.003 0.000 0.229 113 S C 1.470 175.938 174.600 -0.221 0.000 1.030 113 S CA 1.900 59.873 58.200 -0.379 0.000 1.002 113 S CB -0.445 62.118 63.200 -1.062 0.000 0.829 113 S HN 1.684 nan 8.310 nan 0.000 0.467 114 N N -0.604 117.869 118.700 -0.378 0.000 2.994 114 N HA -0.126 4.615 4.740 0.003 0.000 0.221 114 N C -0.412 174.815 175.510 -0.472 0.000 0.900 114 N CA 0.926 53.763 53.050 -0.355 0.000 1.008 114 N CB -1.326 37.070 38.487 -0.152 0.000 1.053 114 N HN 0.851 nan 8.380 nan 0.000 0.580 115 W N 0.407 121.449 121.300 -0.430 0.000 2.689 115 W HA 0.648 5.309 4.660 0.002 0.000 0.340 115 W C -0.294 176.128 176.519 -0.163 0.000 1.060 115 W CA -0.523 56.599 57.345 -0.371 0.000 1.218 115 W CB 0.558 29.869 29.460 -0.249 0.000 1.410 115 W HN -0.071 nan 8.180 nan 0.000 0.528 116 E N 1.377 121.713 120.200 0.226 0.000 2.603 116 E HA 0.384 4.735 4.350 0.003 0.000 0.211 116 E C 0.494 177.381 176.600 0.479 0.000 0.995 116 E CA -0.061 56.448 56.400 0.181 0.000 0.990 116 E CB 1.308 30.996 29.700 -0.020 0.000 1.036 116 E HN 0.637 nan 8.360 nan 0.000 0.475 117 G N 0.256 109.421 108.800 0.609 0.000 2.600 117 G HA2 0.622 4.584 3.960 0.003 0.000 0.293 117 G HA3 0.622 4.584 3.960 0.003 0.000 0.293 117 G C -1.780 173.288 174.900 0.279 0.000 1.408 117 G CA -0.723 44.635 45.100 0.430 0.000 0.782 117 G HN 0.088 nan 8.290 nan 0.000 0.482 118 I N -0.200 120.500 120.570 0.216 0.000 2.569 118 I HA 0.630 4.801 4.170 0.003 0.000 0.290 118 I C -1.679 174.547 176.117 0.182 0.000 1.088 118 I CA -1.173 60.187 61.300 0.100 0.000 1.047 118 I CB 2.024 40.139 38.000 0.192 0.000 1.237 118 I HN 0.467 nan 8.210 nan 0.000 0.421 119 L N 8.211 129.439 121.223 0.009 0.000 2.297 119 L HA 0.620 4.961 4.340 0.003 0.000 0.277 119 L C 0.109 176.937 176.870 -0.072 0.000 1.040 119 L CA -0.115 54.667 54.840 -0.096 0.000 0.867 119 L CB 0.822 42.665 42.059 -0.359 0.000 1.244 119 L HN 0.653 nan 8.230 nan 0.000 0.433 120 G N 5.188 114.021 108.800 0.056 0.000 2.389 120 G HA2 0.312 4.273 3.960 0.003 0.000 0.287 120 G HA3 0.312 4.273 3.960 0.003 0.000 0.287 120 G C 0.546 175.441 174.900 -0.009 0.000 1.126 120 G CA -0.353 44.782 45.100 0.058 0.000 1.073 120 G HN 0.749 nan 8.290 nan 0.000 0.429 121 L N 1.978 123.147 121.223 -0.090 0.000 2.592 121 L HA 0.225 4.567 4.340 0.003 0.000 0.227 121 L C 1.969 178.819 176.870 -0.033 0.000 1.127 121 L CA -0.130 54.612 54.840 -0.163 0.000 0.884 121 L CB -0.182 41.582 42.059 -0.491 0.000 1.065 121 L HN 0.575 nan 8.230 nan 0.000 0.457 122 A N -0.841 121.959 122.820 -0.035 0.000 2.260 122 A HA 0.355 4.676 4.320 0.003 0.000 0.278 122 A C -0.544 176.840 177.584 -0.334 0.000 1.269 122 A CA -0.174 51.709 52.037 -0.255 0.000 0.824 122 A CB -0.005 18.897 19.000 -0.163 0.000 1.238 122 A HN 0.096 nan 8.150 nan 0.000 0.507 123 Y N -1.579 118.632 120.300 -0.149 0.000 2.298 123 Y HA 0.397 4.948 4.550 0.002 0.000 0.329 123 Y C 1.678 177.569 175.900 -0.014 0.000 1.293 123 Y CA 0.285 58.357 58.100 -0.047 0.000 1.388 123 Y CB 0.701 39.138 38.460 -0.039 0.000 1.309 123 Y HN 0.662 nan 8.280 nan 0.000 0.544 124 A N 0.680 123.614 122.820 0.190 0.000 1.978 124 A HA -0.246 4.075 4.320 0.003 0.000 0.220 124 A C 2.026 179.662 177.584 0.087 0.000 1.170 124 A CA 1.910 54.015 52.037 0.114 0.000 0.636 124 A CB -0.838 18.225 19.000 0.104 0.000 0.810 124 A HN 0.971 nan 8.150 nan 0.000 0.448 125 E N 0.233 120.497 120.200 0.107 0.000 2.147 125 E HA -0.213 4.139 4.350 0.003 0.000 0.199 125 E C 1.360 177.999 176.600 0.064 0.000 1.005 125 E CA 1.660 58.108 56.400 0.081 0.000 0.810 125 E CB -0.310 29.449 29.700 0.098 0.000 0.736 125 E HN 0.826 nan 8.360 nan 0.000 0.460 126 I N -2.141 118.444 120.570 0.025 0.000 3.874 126 I HA 0.434 4.605 4.170 0.003 0.000 0.331 126 I C 0.231 176.308 176.117 -0.066 0.000 1.489 126 I CA -0.661 60.599 61.300 -0.066 0.000 1.187 126 I CB 0.490 38.301 38.000 -0.316 0.000 1.150 126 I HN -0.063 nan 8.210 nan 0.000 0.412 127 A N 1.551 124.364 122.820 -0.013 0.000 2.293 127 A HA 0.796 5.117 4.320 0.003 0.000 0.302 127 A C -0.032 177.543 177.584 -0.015 0.000 1.119 127 A CA -0.607 51.431 52.037 0.001 0.000 0.823 127 A CB 0.766 19.794 19.000 0.046 0.000 1.097 127 A HN 0.334 nan 8.150 nan 0.000 0.491 128 R N 1.372 121.856 120.500 -0.027 0.000 2.664 128 R HA 0.415 4.757 4.340 0.003 0.000 0.286 128 R C -2.175 174.133 176.300 0.014 0.000 0.967 128 R CA -2.407 53.665 56.100 -0.046 0.000 0.933 128 R CB 1.072 31.278 30.300 -0.157 0.000 1.146 128 R HN 0.545 nan 8.270 nan 0.000 0.468 129 P HA -0.083 nan 4.420 nan 0.000 0.229 129 P C -0.625 176.678 177.300 0.005 0.000 1.160 129 P CA 0.974 64.078 63.100 0.006 0.000 0.777 129 P CB 0.442 32.159 31.700 0.027 0.000 0.814 130 D N -2.377 118.032 120.400 0.016 0.000 2.725 130 D HA -0.010 4.631 4.640 0.003 0.000 0.292 130 D C 0.178 176.493 176.300 0.026 0.000 1.288 130 D CA -0.714 53.296 54.000 0.016 0.000 0.784 130 D CB -0.355 40.455 40.800 0.016 0.000 1.308 130 D HN -0.268 nan 8.370 nan 0.000 0.429 131 D N -0.150 120.266 120.400 0.026 0.000 2.411 131 D HA -0.175 4.466 4.640 0.003 0.000 0.226 131 D C 1.139 177.462 176.300 0.039 0.000 0.988 131 D CA 1.019 55.041 54.000 0.036 0.000 0.938 131 D CB -0.228 40.591 40.800 0.032 0.000 0.883 131 D HN 0.341 nan 8.370 nan 0.000 0.525 132 S N -0.173 115.548 115.700 0.036 0.000 2.470 132 S HA -0.044 4.427 4.470 0.003 0.000 0.225 132 S C 0.990 175.617 174.600 0.046 0.000 1.006 132 S CA -0.495 57.726 58.200 0.036 0.000 0.934 132 S CB -0.338 62.879 63.200 0.030 0.000 0.778 132 S HN 0.166 nan 8.310 nan 0.000 0.517 133 L N 3.440 124.696 121.223 0.055 0.000 2.433 133 L HA 0.344 4.686 4.340 0.003 0.000 0.284 133 L C 0.250 177.168 176.870 0.080 0.000 1.120 133 L CA -0.086 54.797 54.840 0.071 0.000 0.879 133 L CB -0.068 42.042 42.059 0.084 0.000 1.232 133 L HN 0.306 nan 8.230 nan 0.000 0.454 134 E N 6.221 126.465 120.200 0.074 0.000 2.414 134 E HA 0.104 4.455 4.350 0.003 0.000 0.263 134 E C -2.192 174.468 176.600 0.101 0.000 1.000 134 E CA -1.401 55.043 56.400 0.074 0.000 0.914 134 E CB 0.660 30.390 29.700 0.049 0.000 0.948 134 E HN 0.415 nan 8.360 nan 0.000 0.444 135 P HA 0.008 nan 4.420 nan 0.000 0.274 135 P C -0.151 177.228 177.300 0.133 0.000 1.231 135 P CA -0.229 62.955 63.100 0.139 0.000 0.790 135 P CB 0.402 32.171 31.700 0.114 0.000 0.951 136 F N 2.385 122.360 119.950 0.042 0.000 2.065 136 F HA -0.253 4.275 4.527 0.002 0.000 0.298 136 F C 1.935 177.718 175.800 -0.028 0.000 1.112 136 F CA 1.651 59.633 58.000 -0.030 0.000 1.212 136 F CB -0.801 38.075 39.000 -0.207 0.000 0.975 136 F HN 0.236 nan 8.300 nan 0.000 0.476 137 F N 1.284 121.125 119.950 -0.182 0.000 2.216 137 F HA -0.205 4.324 4.527 0.003 0.000 0.300 137 F C 2.361 178.034 175.800 -0.211 0.000 1.085 137 F CA 2.028 59.877 58.000 -0.252 0.000 1.326 137 F CB -0.626 38.316 39.000 -0.098 0.000 1.027 137 F HN 0.050 nan 8.300 nan 0.000 0.497 138 D N -0.637 119.758 120.400 -0.008 0.000 2.097 138 D HA -0.162 4.480 4.640 0.003 0.000 0.195 138 D C 2.347 178.544 176.300 -0.171 0.000 0.989 138 D CA 1.809 55.792 54.000 -0.030 0.000 0.827 138 D CB -0.172 40.656 40.800 0.047 0.000 0.966 138 D HN 0.271 nan 8.370 nan 0.000 0.456 139 S N 1.061 116.628 115.700 -0.222 0.000 2.368 139 S HA -0.146 4.325 4.470 0.003 0.000 0.225 139 S C 1.993 176.373 174.600 -0.366 0.000 1.030 139 S CA 0.397 58.451 58.200 -0.244 0.000 0.999 139 S CB -0.313 62.763 63.200 -0.207 0.000 0.844 139 S HN 0.173 nan 8.310 nan 0.000 0.459 140 L N 2.119 122.971 121.223 -0.619 0.000 2.042 140 L HA -0.058 4.284 4.340 0.003 0.000 0.210 140 L C 2.153 178.735 176.870 -0.480 0.000 1.076 140 L CA 1.622 56.078 54.840 -0.641 0.000 0.749 140 L CB -0.685 40.814 42.059 -0.935 0.000 0.893 140 L HN 0.132 nan 8.230 nan 0.000 0.432 141 V N -0.308 119.296 119.914 -0.517 0.000 2.358 141 V HA -0.266 3.855 4.120 0.003 0.000 0.246 141 V C 2.559 178.533 176.094 -0.201 0.000 1.047 141 V CA 2.170 64.260 62.300 -0.348 0.000 1.035 141 V CB -0.640 31.010 31.823 -0.289 0.000 0.658 141 V HN 0.479 nan 8.190 nan 0.000 0.452 142 K N -0.360 119.933 120.400 -0.178 0.000 2.155 142 K HA -0.113 4.209 4.320 0.003 0.000 0.203 142 K C 2.163 178.680 176.600 -0.139 0.000 1.052 142 K CA 1.103 57.319 56.287 -0.119 0.000 0.948 142 K CB -0.132 32.316 32.500 -0.086 0.000 0.728 142 K HN 0.515 nan 8.250 nan 0.000 0.448 143 Q N 0.267 119.963 119.800 -0.173 0.000 2.331 143 Q HA -0.022 4.320 4.340 0.003 0.000 0.203 143 Q C 0.924 176.790 176.000 -0.224 0.000 0.944 143 Q CA 1.004 56.704 55.803 -0.172 0.000 0.892 143 Q CB 0.403 29.049 28.738 -0.154 0.000 0.983 143 Q HN 0.366 nan 8.270 nan 0.000 0.482 144 T N -3.301 111.105 114.554 -0.247 0.000 2.804 144 T HA 0.229 4.580 4.350 0.003 0.000 0.272 144 T C 0.462 174.976 174.700 -0.310 0.000 0.986 144 T CA -0.794 61.134 62.100 -0.287 0.000 0.999 144 T CB 0.966 69.727 68.868 -0.180 0.000 1.307 144 T HN 0.020 nan 8.240 nan 0.000 0.586 145 H N -0.905 118.142 119.070 -0.038 0.000 2.586 145 H HA 0.359 4.917 4.556 0.003 0.000 0.273 145 H C 0.311 175.633 175.328 -0.010 0.000 0.997 145 H CA -0.147 55.890 56.048 -0.019 0.000 1.177 145 H CB -0.013 29.749 29.762 -0.001 0.000 1.471 145 H HN 0.256 nan 8.280 nan 0.000 0.538 146 V N 4.468 124.412 119.914 0.051 0.000 2.509 146 V HA -0.029 4.092 4.120 0.003 0.000 0.297 146 V C -1.774 174.346 176.094 0.043 0.000 1.014 146 V CA -0.808 61.517 62.300 0.041 0.000 1.127 146 V CB 0.316 32.117 31.823 -0.038 0.000 0.925 146 V HN 0.125 nan 8.190 nan 0.000 0.480 147 P HA -0.002 nan 4.420 nan 0.000 0.264 147 P C 0.033 177.434 177.300 0.169 0.000 1.183 147 P CA -0.085 63.085 63.100 0.117 0.000 0.763 147 P CB 0.229 32.005 31.700 0.127 0.000 0.807 148 N N 3.755 122.560 118.700 0.176 0.000 2.814 148 N HA 0.132 4.873 4.740 0.003 0.000 0.304 148 N C -0.774 174.950 175.510 0.357 0.000 1.211 148 N CA 0.359 53.596 53.050 0.312 0.000 1.158 148 N CB -1.167 37.459 38.487 0.231 0.000 1.458 148 N HN 0.379 nan 8.380 nan 0.000 0.519 149 L N 1.124 122.614 121.223 0.446 0.000 2.731 149 L HA 0.586 4.928 4.340 0.003 0.000 0.256 149 L C -1.911 175.091 176.870 0.220 0.000 0.947 149 L CA -0.955 53.997 54.840 0.188 0.000 0.914 149 L CB 0.909 43.012 42.059 0.073 0.000 1.470 149 L HN 0.109 nan 8.230 nan 0.000 0.421 150 F N 1.015 120.904 119.950 -0.101 0.000 2.626 150 F HA 0.925 5.454 4.527 0.003 0.000 0.311 150 F C -0.949 174.779 175.800 -0.121 0.000 1.088 150 F CA -0.392 57.525 58.000 -0.138 0.000 0.949 150 F CB 1.676 40.500 39.000 -0.294 0.000 1.322 150 F HN 0.556 nan 8.300 nan 0.000 0.461 151 S N 2.005 117.705 115.700 0.001 0.000 2.548 151 S HA 0.861 5.332 4.470 0.003 0.000 0.286 151 S C -1.478 173.130 174.600 0.012 0.000 1.098 151 S CA -0.819 57.273 58.200 -0.180 0.000 0.930 151 S CB 1.885 64.791 63.200 -0.489 0.000 1.070 151 S HN 0.852 nan 8.310 nan 0.000 0.480 152 L N 1.732 122.928 121.223 -0.045 0.000 2.365 152 L HA 0.580 4.922 4.340 0.003 0.000 0.273 152 L C -0.339 176.596 176.870 0.108 0.000 1.000 152 L CA -0.403 54.470 54.840 0.055 0.000 0.819 152 L CB 2.076 44.173 42.059 0.064 0.000 1.284 152 L HN 0.748 nan 8.230 nan 0.000 0.418 153 Q N 4.587 124.463 119.800 0.127 0.000 2.558 153 Q HA 0.437 4.779 4.340 0.003 0.000 0.252 153 Q C -1.569 174.400 176.000 -0.053 0.000 1.015 153 Q CA -0.468 55.414 55.803 0.131 0.000 0.720 153 Q CB 1.249 30.073 28.738 0.143 0.000 1.215 153 Q HN 0.595 nan 8.270 nan 0.000 0.500 154 L N 2.941 124.074 121.223 -0.149 0.000 2.276 154 L HA 0.490 4.831 4.340 0.003 0.000 0.286 154 L C -0.403 176.403 176.870 -0.107 0.000 1.061 154 L CA -0.662 53.954 54.840 -0.372 0.000 0.807 154 L CB 0.969 42.638 42.059 -0.650 0.000 1.177 154 L HN 0.577 nan 8.230 nan 0.000 0.429 155 c N 2.447 121.051 118.600 0.007 0.000 2.411 155 c HA 0.739 5.310 4.570 0.003 0.000 0.330 155 c C 1.007 175.190 174.090 0.155 0.000 1.224 155 c CA -0.699 55.674 56.329 0.074 0.000 1.770 155 c CB 1.051 43.592 42.510 0.051 0.000 2.297 155 c HN 0.954 nan 8.230 nan 0.000 0.507 156 G N 0.940 109.800 108.800 0.101 0.000 2.535 156 G HA2 0.606 4.568 3.960 0.003 0.000 0.303 156 G HA3 0.606 4.568 3.960 0.003 0.000 0.303 156 G C 0.153 175.086 174.900 0.056 0.000 1.237 156 G CA 0.019 45.178 45.100 0.098 0.000 0.986 156 G HN 1.160 nan 8.290 nan 0.000 0.494 170 V N 1.310 121.183 119.914 -0.068 0.000 2.881 170 V HA 0.903 5.024 4.120 0.003 0.000 0.316 170 V C 0.144 176.220 176.094 -0.030 0.000 1.070 170 V CA 0.517 62.776 62.300 -0.069 0.000 0.976 170 V CB 1.453 33.131 31.823 -0.241 0.000 1.038 170 V HN 0.953 nan 8.190 nan 0.000 0.446 171 G N 1.138 110.000 108.800 0.104 0.000 2.687 171 G HA2 0.840 4.801 3.960 0.003 0.000 0.291 171 G HA3 0.840 4.801 3.960 0.003 0.000 0.291 171 G C -0.560 174.448 174.900 0.181 0.000 1.420 171 G CA -0.098 45.065 45.100 0.106 0.000 0.796 171 G HN 1.487 nan 8.290 nan 0.000 0.485 172 G N -1.425 107.419 108.800 0.072 0.000 2.320 172 G HA2 0.647 4.609 3.960 0.003 0.000 0.297 172 G HA3 0.647 4.609 3.960 0.003 0.000 0.297 172 G C -0.897 174.000 174.900 -0.004 0.000 1.344 172 G CA 0.557 45.660 45.100 0.005 0.000 0.851 172 G HN 1.912 nan 8.290 nan 0.000 0.567 173 S N -1.333 114.363 115.700 -0.006 0.000 2.540 173 S HA 0.723 5.195 4.470 0.003 0.000 0.275 173 S C -0.572 174.051 174.600 0.038 0.000 1.123 173 S CA -0.593 57.619 58.200 0.020 0.000 0.907 173 S CB 1.978 65.199 63.200 0.036 0.000 1.081 173 S HN 1.311 nan 8.310 nan 0.000 0.476 174 M N 4.076 123.696 119.600 0.033 0.000 2.114 174 M HA 0.501 4.983 4.480 0.003 0.000 0.332 174 M C -1.730 174.600 176.300 0.051 0.000 1.014 174 M CA -0.830 54.492 55.300 0.037 0.000 0.956 174 M CB 0.416 33.004 32.600 -0.020 0.000 1.551 174 M HN 0.627 nan 8.290 nan 0.000 0.427 175 I N 7.213 127.818 120.570 0.057 0.000 2.297 175 I HA 0.292 4.464 4.170 0.003 0.000 0.291 175 I C -0.184 175.916 176.117 -0.027 0.000 1.033 175 I CA -0.417 60.852 61.300 -0.051 0.000 1.253 175 I CB 0.300 38.207 38.000 -0.156 0.000 1.396 175 I HN 0.754 nan 8.210 nan 0.000 0.476 176 I N 5.543 126.122 120.570 0.015 0.000 2.312 176 I HA 0.349 4.520 4.170 0.003 0.000 0.291 176 I C 1.189 177.367 176.117 0.103 0.000 1.031 176 I CA 0.037 61.432 61.300 0.159 0.000 1.293 176 I CB 0.992 39.109 38.000 0.195 0.000 1.403 176 I HN 0.886 nan 8.210 nan 0.000 0.484 177 G N 4.141 113.049 108.800 0.179 0.000 2.157 177 G HA2 -0.094 3.868 3.960 0.003 0.000 0.239 177 G HA3 -0.094 3.868 3.960 0.003 0.000 0.239 177 G C 0.198 175.131 174.900 0.056 0.000 0.982 177 G CA -0.234 44.951 45.100 0.143 0.000 0.650 177 G HN 1.145 nan 8.290 nan 0.000 0.527 178 G N -1.280 107.439 108.800 -0.135 0.000 2.495 178 G HA2 0.603 4.565 3.960 0.003 0.000 0.294 178 G HA3 0.603 4.565 3.960 0.003 0.000 0.294 178 G C -1.509 173.291 174.900 -0.166 0.000 1.397 178 G CA -0.561 44.453 45.100 -0.144 0.000 0.790 178 G HN 0.732 nan 8.290 nan 0.000 0.486 179 I N 1.112 121.754 120.570 0.120 0.000 2.389 179 I HA 0.278 4.450 4.170 0.003 0.000 0.288 179 I C -1.140 175.288 176.117 0.519 0.000 0.999 179 I CA -0.618 60.856 61.300 0.290 0.000 1.129 179 I CB 2.101 40.290 38.000 0.315 0.000 1.288 179 I HN 0.358 nan 8.210 nan 0.000 0.444 180 D N 5.975 126.671 120.400 0.493 0.000 2.456 180 D HA 0.119 4.761 4.640 0.003 0.000 0.219 180 D C 1.144 177.662 176.300 0.363 0.000 1.126 180 D CA -0.044 54.237 54.000 0.468 0.000 0.890 180 D CB 0.502 41.504 40.800 0.336 0.000 1.025 180 D HN 0.532 nan 8.370 nan 0.000 0.511 181 H N 1.463 120.666 119.070 0.222 0.000 2.539 181 H HA -0.118 4.440 4.556 0.002 0.000 0.292 181 H C 1.519 176.722 175.328 -0.208 0.000 1.069 181 H CA 1.122 57.190 56.048 0.033 0.000 1.244 181 H CB 0.516 30.272 29.762 -0.010 0.000 1.365 181 H HN 0.341 nan 8.280 nan 0.000 0.575 182 S N 0.080 115.780 115.700 0.000 0.000 2.605 182 S HA 0.083 4.554 4.470 0.003 0.000 0.217 182 S C 1.465 175.981 174.600 -0.139 0.000 0.958 182 S CA -0.199 57.952 58.200 -0.082 0.000 0.919 182 S CB -0.142 63.043 63.200 -0.024 0.000 0.780 182 S HN 0.293 nan 8.310 nan 0.000 0.507 183 L N 0.481 121.574 121.223 -0.217 0.000 2.640 183 L HA 0.406 4.747 4.340 0.003 0.000 0.230 183 L C 0.160 176.895 176.870 -0.225 0.000 1.123 183 L CA -0.363 54.277 54.840 -0.333 0.000 0.900 183 L CB -0.086 41.525 42.059 -0.747 0.000 1.146 183 L HN 0.589 nan 8.230 nan 0.000 0.484 184 Y N -2.350 117.775 120.300 -0.292 0.000 2.705 184 Y HA 0.717 5.268 4.550 0.003 0.000 0.332 184 Y C -0.488 175.366 175.900 -0.077 0.000 1.221 184 Y CA -1.444 56.573 58.100 -0.139 0.000 1.059 184 Y CB 0.928 39.356 38.460 -0.052 0.000 1.298 184 Y HN -0.103 nan 8.280 nan 0.000 0.459 185 T N -1.370 113.203 114.554 0.031 0.000 2.901 185 T HA 0.776 5.127 4.350 0.003 0.000 0.293 185 T C 0.315 175.067 174.700 0.086 0.000 1.084 185 T CA -0.315 61.747 62.100 -0.065 0.000 1.008 185 T CB 1.105 69.956 68.868 -0.027 0.000 1.170 185 T HN 2.398 nan 8.240 nan 0.000 0.509 186 G N 1.304 110.124 108.800 0.033 0.000 2.598 186 G HA2 -0.053 3.909 3.960 0.003 0.000 0.244 186 G HA3 -0.053 3.909 3.960 0.003 0.000 0.244 186 G C -0.174 174.805 174.900 0.132 0.000 1.302 186 G CA -0.222 44.933 45.100 0.091 0.000 0.903 186 G HN 1.274 nan 8.290 nan 0.000 0.575 187 S N -0.764 115.010 115.700 0.123 0.000 2.654 187 S HA 0.673 5.144 4.470 0.003 0.000 0.283 187 S C 0.296 174.869 174.600 -0.045 0.000 1.180 187 S CA -0.509 57.695 58.200 0.006 0.000 1.021 187 S CB 1.500 64.611 63.200 -0.148 0.000 1.018 187 S HN 0.644 nan 8.310 nan 0.000 0.532 188 L N 1.950 123.019 121.223 -0.257 0.000 2.275 188 L HA 0.440 4.782 4.340 0.003 0.000 0.288 188 L C -1.343 175.125 176.870 -0.670 0.000 1.046 188 L CA -0.312 54.259 54.840 -0.448 0.000 0.805 188 L CB 0.721 42.437 42.059 -0.572 0.000 1.193 188 L HN 0.664 nan 8.230 nan 0.000 0.426 189 W N 2.924 123.818 121.300 -0.677 0.000 2.587 189 W HA 0.452 5.113 4.660 0.002 0.000 0.324 189 W C -0.839 175.087 176.519 -0.987 0.000 1.040 189 W CA -0.300 56.517 57.345 -0.881 0.000 1.222 189 W CB 1.134 29.782 29.460 -1.353 0.000 1.381 189 W HN 0.213 nan 8.180 nan 0.000 0.483 190 Y N 1.484 121.607 120.300 -0.295 0.000 2.360 190 Y HA 0.519 5.071 4.550 0.002 0.000 0.337 190 Y C 0.615 176.622 175.900 0.178 0.000 1.039 190 Y CA -0.790 57.265 58.100 -0.076 0.000 1.109 190 Y CB 1.977 40.388 38.460 -0.082 0.000 1.201 190 Y HN 0.160 nan 8.280 nan 0.000 0.458 191 T N 5.468 120.317 114.554 0.493 0.000 2.855 191 T HA 0.455 4.807 4.350 0.003 0.000 0.281 191 T C -2.806 172.077 174.700 0.304 0.000 1.007 191 T CA -2.573 59.823 62.100 0.494 0.000 1.009 191 T CB 0.922 70.069 68.868 0.467 0.000 0.983 191 T HN 0.327 nan 8.240 nan 0.000 0.455 192 P HA 0.278 nan 4.420 nan 0.000 0.275 192 P C -0.472 176.936 177.300 0.180 0.000 1.228 192 P CA -0.285 62.921 63.100 0.176 0.000 0.786 192 P CB 0.639 32.424 31.700 0.141 0.000 0.927 193 I N 3.861 124.536 120.570 0.174 0.000 2.363 193 I HA 0.123 4.295 4.170 0.003 0.000 0.292 193 I C 2.221 178.435 176.117 0.161 0.000 1.075 193 I CA -0.215 61.209 61.300 0.206 0.000 1.333 193 I CB 0.433 38.577 38.000 0.240 0.000 1.415 193 I HN 0.448 nan 8.210 nan 0.000 0.502 194 R N 5.618 126.226 120.500 0.181 0.000 2.097 194 R HA -0.085 4.257 4.340 0.003 0.000 0.236 194 R C 0.937 177.305 176.300 0.113 0.000 1.135 194 R CA 1.582 57.772 56.100 0.150 0.000 0.934 194 R CB 0.233 30.644 30.300 0.185 0.000 0.846 194 R HN 0.579 nan 8.270 nan 0.000 0.431 195 R N 0.014 120.621 120.500 0.177 0.000 2.698 195 R HA 0.147 4.489 4.340 0.003 0.000 0.275 195 R C -1.484 174.907 176.300 0.151 0.000 1.001 195 R CA -0.473 55.666 56.100 0.066 0.000 0.896 195 R CB 1.734 31.975 30.300 -0.099 0.000 1.218 195 R HN 0.051 nan 8.270 nan 0.000 0.462 196 E N 4.338 124.466 120.200 -0.119 0.000 1.924 196 E HA 0.115 4.467 4.350 0.003 0.000 0.261 196 E C -0.351 176.195 176.600 -0.091 0.000 1.088 196 E CA -0.076 56.026 56.400 -0.496 0.000 0.909 196 E CB 0.346 29.442 29.700 -1.007 0.000 1.112 196 E HN 0.528 nan 8.360 nan 0.000 0.425 197 W N 1.888 123.122 121.300 -0.110 0.000 5.121 197 W HA 0.164 4.826 4.660 0.002 0.000 0.165 197 W C -0.527 175.955 176.519 -0.061 0.000 3.238 197 W CA -0.178 57.139 57.345 -0.047 0.000 1.826 197 W CB -0.239 29.162 29.460 -0.099 0.000 1.395 197 W HN 0.076 nan 8.180 nan 0.000 0.911 198 Y N 0.479 120.453 120.300 -0.543 0.000 2.480 198 Y HA 0.431 4.983 4.550 0.003 0.000 0.323 198 Y C -0.243 175.536 175.900 -0.201 0.000 1.267 198 Y CA -0.870 56.949 58.100 -0.470 0.000 1.336 198 Y CB 0.442 38.453 38.460 -0.750 0.000 1.361 198 Y HN -0.194 nan 8.280 nan 0.000 0.518 199 Y N 0.942 121.411 120.300 0.282 0.000 2.667 199 Y HA 0.114 4.666 4.550 0.002 0.000 0.340 199 Y C 0.382 176.427 175.900 0.243 0.000 1.303 199 Y CA -0.340 57.958 58.100 0.330 0.000 1.769 199 Y CB -0.242 38.440 38.460 0.370 0.000 1.804 199 Y HN 0.415 nan 8.280 nan 0.000 0.451 200 E N 2.307 122.695 120.200 0.313 0.000 2.316 200 E HA 0.382 4.734 4.350 0.003 0.000 0.275 200 E C -0.668 176.089 176.600 0.262 0.000 1.029 200 E CA -0.449 56.117 56.400 0.276 0.000 0.871 200 E CB 0.727 30.678 29.700 0.418 0.000 1.022 200 E HN 0.380 nan 8.360 nan 0.000 0.418 201 V N 1.775 121.811 119.914 0.203 0.000 3.155 201 V HA 0.585 4.706 4.120 0.003 0.000 0.313 201 V C -0.574 175.598 176.094 0.130 0.000 1.162 201 V CA -1.090 61.312 62.300 0.170 0.000 1.048 201 V CB 1.829 33.745 31.823 0.155 0.000 1.092 201 V HN 0.513 nan 8.190 nan 0.000 0.447 202 I N 2.168 122.797 120.570 0.099 0.000 2.382 202 I HA 0.495 4.666 4.170 0.003 0.000 0.286 202 I C -0.430 175.704 176.117 0.029 0.000 1.002 202 I CA -0.427 60.924 61.300 0.084 0.000 1.135 202 I CB 1.400 39.456 38.000 0.092 0.000 1.288 202 I HN 0.584 nan 8.210 nan 0.000 0.448 203 I N 6.642 127.236 120.570 0.040 0.000 2.342 203 I HA 0.132 4.303 4.170 0.003 0.000 0.291 203 I C 1.248 177.410 176.117 0.075 0.000 1.010 203 I CA -0.208 61.086 61.300 -0.009 0.000 1.308 203 I CB 1.648 39.627 38.000 -0.036 0.000 1.400 203 I HN 0.494 nan 8.210 nan 0.000 0.488 204 V N 2.964 122.893 119.914 0.025 0.000 3.644 204 V HA 0.384 4.506 4.120 0.003 0.000 0.267 204 V C 0.575 176.702 176.094 0.056 0.000 1.277 204 V CA 0.132 62.470 62.300 0.064 0.000 1.096 204 V CB -0.159 31.674 31.823 0.017 0.000 0.828 204 V HN 0.856 nan 8.190 nan 0.000 0.446 205 R N -0.297 120.178 120.500 -0.042 0.000 2.633 205 R HA 0.631 4.972 4.340 0.003 0.000 0.255 205 R C -2.445 173.708 176.300 -0.245 0.000 1.106 205 R CA -0.387 55.622 56.100 -0.153 0.000 0.959 205 R CB 2.523 32.532 30.300 -0.485 0.000 1.259 205 R HN 0.067 nan 8.270 nan 0.000 0.453 206 V N 2.912 122.602 119.914 -0.373 0.000 2.604 206 V HA 0.519 4.641 4.120 0.003 0.000 0.305 206 V C -0.553 175.472 176.094 -0.115 0.000 1.043 206 V CA -0.678 61.421 62.300 -0.335 0.000 0.888 206 V CB 1.927 33.369 31.823 -0.635 0.000 0.995 206 V HN 0.777 nan 8.190 nan 0.000 0.429 207 E N 3.790 123.966 120.200 -0.040 0.000 2.293 207 E HA 0.572 4.923 4.350 0.003 0.000 0.270 207 E C -1.503 175.100 176.600 0.004 0.000 0.879 207 E CA -0.760 55.640 56.400 -0.000 0.000 0.756 207 E CB 2.516 32.250 29.700 0.058 0.000 1.208 207 E HN 0.409 nan 8.360 nan 0.000 0.428 208 I N 3.426 124.004 120.570 0.014 0.000 2.390 208 I HA 0.189 4.361 4.170 0.003 0.000 0.283 208 I C -0.026 176.120 176.117 0.048 0.000 1.016 208 I CA -0.556 60.765 61.300 0.035 0.000 1.151 208 I CB 0.669 38.684 38.000 0.024 0.000 1.293 208 I HN 0.635 nan 8.210 nan 0.000 0.458 209 N N 5.079 123.821 118.700 0.070 0.000 2.727 209 N HA -0.217 4.524 4.740 0.003 0.000 0.249 209 N C 1.148 176.683 175.510 0.043 0.000 1.048 209 N CA 1.395 54.486 53.050 0.068 0.000 0.714 209 N CB -0.649 37.885 38.487 0.078 0.000 0.959 209 N HN 1.107 nan 8.380 nan 0.000 0.544 210 G N -1.355 107.466 108.800 0.034 0.000 2.268 210 G HA2 -0.370 3.592 3.960 0.003 0.000 0.240 210 G HA3 -0.370 3.592 3.960 0.003 0.000 0.240 210 G C -0.054 174.852 174.900 0.009 0.000 1.010 210 G CA 0.530 45.643 45.100 0.023 0.000 0.618 210 G HN 0.710 nan 8.290 nan 0.000 0.516 211 Q N 1.254 121.060 119.800 0.009 0.000 2.279 211 Q HA 0.460 4.801 4.340 0.003 0.000 0.256 211 Q C -0.236 175.759 176.000 -0.009 0.000 0.937 211 Q CA -0.546 55.255 55.803 -0.002 0.000 0.933 211 Q CB 0.637 29.375 28.738 -0.000 0.000 1.189 211 Q HN 0.275 nan 8.270 nan 0.000 0.417 212 D N 2.865 123.252 120.400 -0.022 0.000 2.368 212 D HA -0.038 4.604 4.640 0.003 0.000 0.240 212 D C 0.313 176.614 176.300 0.001 0.000 1.169 212 D CA -0.041 53.944 54.000 -0.026 0.000 0.906 212 D CB 0.965 41.739 40.800 -0.044 0.000 1.187 212 D HN 0.560 nan 8.370 nan 0.000 0.435 213 L N 2.122 123.367 121.223 0.037 0.000 2.567 213 L HA 0.180 4.521 4.340 0.003 0.000 0.225 213 L C 1.362 178.269 176.870 0.061 0.000 1.119 213 L CA 0.511 55.394 54.840 0.072 0.000 0.871 213 L CB -0.578 41.578 42.059 0.162 0.000 1.036 213 L HN 0.596 nan 8.230 nan 0.000 0.459 214 K N -0.844 119.580 120.400 0.040 0.000 3.013 214 K HA -0.250 4.072 4.320 0.003 0.000 0.275 214 K C 0.179 176.764 176.600 -0.025 0.000 1.086 214 K CA 0.861 57.149 56.287 0.001 0.000 0.814 214 K CB -1.245 31.246 32.500 -0.015 0.000 1.212 214 K HN 0.328 nan 8.250 nan 0.000 0.468 215 M N 0.799 120.387 119.600 -0.021 0.000 2.314 215 M HA 0.102 4.584 4.480 0.003 0.000 0.342 215 M C 0.401 176.514 176.300 -0.313 0.000 1.171 215 M CA -0.510 54.688 55.300 -0.170 0.000 1.098 215 M CB 0.790 33.255 32.600 -0.225 0.000 1.559 215 M HN -0.032 nan 8.290 nan 0.000 0.459 216 D N 2.025 122.253 120.400 -0.286 0.000 2.472 216 D HA -0.033 4.608 4.640 0.003 0.000 0.248 216 D C 1.173 177.207 176.300 -0.443 0.000 1.174 216 D CA -0.097 53.747 54.000 -0.259 0.000 0.883 216 D CB 0.917 41.606 40.800 -0.185 0.000 1.149 216 D HN 0.899 nan 8.370 nan 0.000 0.488 217 c N 3.871 122.285 118.600 -0.310 0.000 2.400 217 c HA -0.093 4.479 4.570 0.003 0.000 0.291 217 c C 2.150 176.145 174.090 -0.159 0.000 1.372 217 c CA 0.186 56.374 56.329 -0.235 0.000 1.800 217 c CB -0.728 41.820 42.510 0.064 0.000 1.869 217 c HN 0.641 nan 8.230 nan 0.000 0.533 218 K N 0.555 120.874 120.400 -0.136 0.000 2.211 218 K HA -0.070 4.252 4.320 0.003 0.000 0.203 218 K C 2.172 178.731 176.600 -0.069 0.000 1.050 218 K CA 1.172 57.443 56.287 -0.027 0.000 0.945 218 K CB -0.094 32.408 32.500 0.004 0.000 0.732 218 K HN 0.556 nan 8.250 nan 0.000 0.451 219 E N -0.247 119.810 120.200 -0.239 0.000 2.204 219 E HA -0.172 4.179 4.350 0.003 0.000 0.194 219 E C 1.589 178.158 176.600 -0.051 0.000 0.989 219 E CA 1.106 57.380 56.400 -0.210 0.000 0.824 219 E CB -0.100 29.411 29.700 -0.315 0.000 0.756 219 E HN 0.542 nan 8.360 nan 0.000 0.477 220 Y N 0.632 120.951 120.300 0.031 0.000 2.439 220 Y HA 0.011 4.562 4.550 0.002 0.000 0.292 220 Y C 1.270 177.196 175.900 0.043 0.000 1.130 220 Y CA 0.199 58.317 58.100 0.030 0.000 1.254 220 Y CB 0.279 38.744 38.460 0.010 0.000 1.000 220 Y HN -0.024 nan 8.280 nan 0.000 0.554 221 N N -0.655 118.163 118.700 0.197 0.000 2.467 221 N HA 0.012 4.754 4.740 0.003 0.000 0.278 221 N C -1.408 174.188 175.510 0.143 0.000 1.306 221 N CA -0.052 53.096 53.050 0.164 0.000 0.905 221 N CB 0.284 38.881 38.487 0.183 0.000 1.236 221 N HN 0.192 nan 8.380 nan 0.000 0.509 222 Y N 2.632 122.883 120.300 -0.082 0.000 2.369 222 Y HA 0.171 4.723 4.550 0.003 0.000 0.337 222 Y C 0.575 176.370 175.900 -0.175 0.000 0.961 222 Y CA -1.247 56.679 58.100 -0.291 0.000 1.186 222 Y CB 0.633 38.873 38.460 -0.366 0.000 1.139 222 Y HN 0.045 nan 8.280 nan 0.000 0.494 223 D N 4.673 124.725 120.400 -0.579 0.000 2.342 223 D HA 0.114 4.756 4.640 0.003 0.000 0.221 223 D C -0.587 175.774 176.300 0.101 0.000 1.101 223 D CA 0.006 53.788 54.000 -0.363 0.000 0.837 223 D CB 0.105 40.734 40.800 -0.284 0.000 0.938 223 D HN 0.655 nan 8.370 nan 0.000 0.508 224 K N -2.228 118.196 120.400 0.039 0.000 2.870 224 K HA 0.378 4.700 4.320 0.003 0.000 0.290 224 K C -1.844 174.776 176.600 0.034 0.000 1.070 224 K CA -0.803 55.550 56.287 0.111 0.000 0.843 224 K CB 0.523 33.102 32.500 0.132 0.000 1.475 224 K HN -0.173 nan 8.250 nan 0.000 0.359 225 S N 1.359 117.098 115.700 0.065 0.000 2.605 225 S HA 0.657 5.129 4.470 0.003 0.000 0.308 225 S C -0.446 174.177 174.600 0.038 0.000 1.113 225 S CA -0.836 57.386 58.200 0.037 0.000 1.049 225 S CB 0.467 63.706 63.200 0.065 0.000 1.001 225 S HN 0.553 nan 8.310 nan 0.000 0.480 226 I N -0.571 119.996 120.570 -0.006 0.000 2.934 226 I HA 0.780 4.952 4.170 0.003 0.000 0.306 226 I C -1.250 174.925 176.117 0.098 0.000 1.110 226 I CA -1.317 60.008 61.300 0.041 0.000 1.019 226 I CB 1.909 39.849 38.000 -0.101 0.000 1.227 226 I HN 0.230 nan 8.210 nan 0.000 0.434 227 V N 2.834 122.870 119.914 0.204 0.000 2.350 227 V HA 0.373 4.494 4.120 0.003 0.000 0.276 227 V C -0.873 175.360 176.094 0.230 0.000 1.028 227 V CA 0.062 62.493 62.300 0.218 0.000 0.860 227 V CB 0.803 32.776 31.823 0.250 0.000 0.990 227 V HN 0.780 nan 8.190 nan 0.000 0.453 228 D N 2.909 123.399 120.400 0.150 0.000 2.549 228 D HA 0.308 4.950 4.640 0.003 0.000 0.251 228 D C 1.026 177.376 176.300 0.084 0.000 1.153 228 D CA -0.117 53.954 54.000 0.119 0.000 0.861 228 D CB 2.198 43.046 40.800 0.081 0.000 1.207 228 D HN 0.432 nan 8.370 nan 0.000 0.543 229 S N 1.620 117.353 115.700 0.055 0.000 2.489 229 S HA 0.043 4.514 4.470 0.003 0.000 0.228 229 S C 1.851 176.468 174.600 0.028 0.000 0.995 229 S CA 0.441 58.658 58.200 0.027 0.000 0.934 229 S CB 0.063 63.241 63.200 -0.038 0.000 0.771 229 S HN 0.460 nan 8.310 nan 0.000 0.522 230 G N 0.535 109.337 108.800 0.003 0.000 2.920 230 G HA2 0.240 4.202 3.960 0.003 0.000 0.208 230 G HA3 0.240 4.202 3.960 0.003 0.000 0.208 230 G C 0.151 175.048 174.900 -0.005 0.000 1.159 230 G CA 0.060 45.140 45.100 -0.034 0.000 0.784 230 G HN 0.468 nan 8.290 nan 0.000 0.535 231 T N 0.169 114.740 114.554 0.028 0.000 2.794 231 T HA 0.379 4.731 4.350 0.003 0.000 0.280 231 T C 1.312 176.040 174.700 0.046 0.000 0.987 231 T CA -0.363 61.754 62.100 0.028 0.000 0.993 231 T CB 1.936 70.817 68.868 0.021 0.000 0.939 231 T HN -0.018 nan 8.240 nan 0.000 0.449 232 T N 3.470 118.046 114.554 0.036 0.000 2.698 232 T HA -0.008 4.344 4.350 0.003 0.000 0.260 232 T C 1.191 175.913 174.700 0.036 0.000 1.044 232 T CA 0.881 63.008 62.100 0.045 0.000 1.149 232 T CB -0.071 68.813 68.868 0.027 0.000 0.864 232 T HN 0.445 nan 8.240 nan 0.000 0.419 233 N N 0.959 119.663 118.700 0.006 0.000 2.374 233 N HA 0.386 5.128 4.740 0.003 0.000 0.284 233 N C -0.697 174.806 175.510 -0.012 0.000 1.280 233 N CA -0.685 52.354 53.050 -0.019 0.000 0.963 233 N CB 0.062 38.513 38.487 -0.061 0.000 1.141 233 N HN 0.102 nan 8.380 nan 0.000 0.565 234 L N 1.180 122.382 121.223 -0.036 0.000 2.297 234 L HA 0.374 4.716 4.340 0.003 0.000 0.277 234 L C -0.633 176.216 176.870 -0.034 0.000 1.040 234 L CA -0.554 54.276 54.840 -0.017 0.000 0.867 234 L CB -0.011 42.044 42.059 -0.007 0.000 1.244 234 L HN 0.217 nan 8.230 nan 0.000 0.433 235 R N 5.419 125.897 120.500 -0.036 0.000 2.438 235 R HA 0.557 4.899 4.340 0.003 0.000 0.287 235 R C -0.987 175.299 176.300 -0.022 0.000 1.077 235 R CA -0.247 55.818 56.100 -0.058 0.000 1.034 235 R CB 0.655 30.913 30.300 -0.069 0.000 0.993 235 R HN 0.659 nan 8.270 nan 0.000 0.459 236 L N 4.365 125.584 121.223 -0.007 0.000 2.422 236 L HA 0.451 4.792 4.340 0.003 0.000 0.264 236 L C -2.195 174.714 176.870 0.066 0.000 0.984 236 L CA -2.437 52.443 54.840 0.067 0.000 0.819 236 L CB 2.837 44.994 42.059 0.163 0.000 1.330 236 L HN 0.314 nan 8.230 nan 0.000 0.410 237 P HA -0.056 nan 4.420 nan 0.000 0.267 237 P C 0.191 177.576 177.300 0.141 0.000 1.200 237 P CA -0.086 63.071 63.100 0.094 0.000 0.772 237 P CB 1.093 32.878 31.700 0.143 0.000 0.855 238 K N 2.801 123.272 120.400 0.118 0.000 2.049 238 K HA -0.276 4.045 4.320 0.003 0.000 0.219 238 K C 1.797 178.515 176.600 0.196 0.000 1.056 238 K CA 2.396 58.777 56.287 0.157 0.000 0.946 238 K CB -0.265 32.302 32.500 0.112 0.000 0.723 238 K HN 0.277 nan 8.250 nan 0.000 0.453 239 K N -0.001 120.475 120.400 0.127 0.000 1.987 239 K HA -0.159 4.162 4.320 0.003 0.000 0.216 239 K C 2.073 178.739 176.600 0.110 0.000 1.051 239 K CA 2.012 58.349 56.287 0.084 0.000 0.942 239 K CB -0.357 32.155 32.500 0.020 0.000 0.722 239 K HN 0.019 nan 8.250 nan 0.000 0.444 240 V N 1.065 121.064 119.914 0.141 0.000 2.380 240 V HA -0.269 3.852 4.120 0.003 0.000 0.251 240 V C 2.003 178.209 176.094 0.187 0.000 1.063 240 V CA 1.935 64.346 62.300 0.185 0.000 1.055 240 V CB -0.565 31.410 31.823 0.253 0.000 0.657 240 V HN 0.281 nan 8.190 nan 0.000 0.455 241 F N 1.291 121.279 119.950 0.062 0.000 2.146 241 F HA -0.136 4.392 4.527 0.003 0.000 0.298 241 F C 2.334 178.168 175.800 0.057 0.000 1.096 241 F CA 1.984 60.018 58.000 0.057 0.000 1.275 241 F CB -0.272 38.760 39.000 0.053 0.000 1.008 241 F HN 0.233 nan 8.300 nan 0.000 0.480 242 E N 0.501 120.695 120.200 -0.010 0.000 2.051 242 E HA -0.200 4.151 4.350 0.003 0.000 0.192 242 E C 2.418 178.921 176.600 -0.163 0.000 0.991 242 E CA 1.164 57.479 56.400 -0.141 0.000 0.799 242 E CB -0.540 29.169 29.700 0.015 0.000 0.748 242 E HN 0.494 nan 8.360 nan 0.000 0.449 243 A N 1.629 124.409 122.820 -0.068 0.000 1.902 243 A HA -0.112 4.210 4.320 0.003 0.000 0.217 243 A C 2.422 179.957 177.584 -0.080 0.000 1.181 243 A CA 1.738 53.742 52.037 -0.055 0.000 0.623 243 A CB -0.711 18.292 19.000 0.004 0.000 0.818 243 A HN 0.290 nan 8.150 nan 0.000 0.443 244 A N -0.718 122.059 122.820 -0.072 0.000 1.877 244 A HA -0.026 4.295 4.320 0.003 0.000 0.216 244 A C 2.253 179.756 177.584 -0.135 0.000 1.186 244 A CA 1.789 53.784 52.037 -0.069 0.000 0.620 244 A CB -1.043 17.946 19.000 -0.018 0.000 0.822 244 A HN 0.401 nan 8.150 nan 0.000 0.443 245 V N 0.398 120.149 119.914 -0.271 0.000 2.343 245 V HA -0.280 3.842 4.120 0.003 0.000 0.247 245 V C 2.607 178.476 176.094 -0.375 0.000 1.051 245 V CA 2.485 64.581 62.300 -0.339 0.000 1.036 245 V CB -0.558 30.932 31.823 -0.556 0.000 0.654 245 V HN 0.749 nan 8.190 nan 0.000 0.451 246 K N -0.569 119.657 120.400 -0.290 0.000 2.097 246 K HA -0.182 4.140 4.320 0.003 0.000 0.206 246 K C 2.413 178.894 176.600 -0.199 0.000 1.049 246 K CA 1.828 57.967 56.287 -0.246 0.000 0.933 246 K CB -0.260 32.141 32.500 -0.166 0.000 0.717 246 K HN 0.403 nan 8.250 nan 0.000 0.442 247 S N 0.573 116.187 115.700 -0.144 0.000 2.357 247 S HA -0.029 4.443 4.470 0.003 0.000 0.221 247 S C 1.884 176.437 174.600 -0.078 0.000 1.031 247 S CA 0.946 59.093 58.200 -0.088 0.000 0.982 247 S CB -0.209 62.962 63.200 -0.048 0.000 0.853 247 S HN 0.367 nan 8.310 nan 0.000 0.458 248 I N 1.060 121.577 120.570 -0.089 0.000 2.361 248 I HA -0.164 4.008 4.170 0.003 0.000 0.251 248 I C 2.537 178.607 176.117 -0.077 0.000 1.133 248 I CA 1.047 62.346 61.300 -0.002 0.000 1.413 248 I CB -0.278 37.773 38.000 0.086 0.000 1.073 248 I HN 0.263 nan 8.210 nan 0.000 0.424 249 K N 1.114 121.298 120.400 -0.359 0.000 1.985 249 K HA -0.154 4.168 4.320 0.003 0.000 0.210 249 K C 2.369 178.883 176.600 -0.144 0.000 1.047 249 K CA 1.595 57.625 56.287 -0.429 0.000 0.932 249 K CB -0.329 31.815 32.500 -0.593 0.000 0.716 249 K HN 0.277 nan 8.250 nan 0.000 0.439 250 A N 1.568 124.308 122.820 -0.132 0.000 1.884 250 A HA -0.248 4.073 4.320 0.003 0.000 0.219 250 A C 2.378 179.945 177.584 -0.029 0.000 1.197 250 A CA 2.375 54.370 52.037 -0.071 0.000 0.637 250 A CB -1.051 17.909 19.000 -0.066 0.000 0.827 250 A HN 0.416 nan 8.150 nan 0.000 0.450 251 A N -0.149 122.669 122.820 -0.004 0.000 1.978 251 A HA -0.062 4.260 4.320 0.003 0.000 0.220 251 A C 2.121 179.722 177.584 0.027 0.000 1.170 251 A CA 2.165 54.218 52.037 0.027 0.000 0.636 251 A CB -0.769 18.272 19.000 0.070 0.000 0.810 251 A HN 1.102 nan 8.150 nan 0.000 0.448 252 S N -1.152 114.577 115.700 0.047 0.000 2.582 252 S HA 0.197 4.668 4.470 0.003 0.000 0.234 252 S C 1.178 175.785 174.600 0.011 0.000 0.961 252 S CA 0.471 58.681 58.200 0.018 0.000 0.953 252 S CB 0.152 63.422 63.200 0.116 0.000 0.800 252 S HN 0.325 nan 8.310 nan 0.000 0.471 253 S N 2.261 117.954 115.700 -0.011 0.000 2.423 253 S HA -0.181 4.291 4.470 0.003 0.000 0.238 253 S C 2.097 176.659 174.600 -0.063 0.000 1.028 253 S CA 1.776 59.955 58.200 -0.034 0.000 1.000 253 S CB -0.871 62.307 63.200 -0.038 0.000 0.797 253 S HN 0.819 nan 8.310 nan 0.000 0.487 254 T N 0.756 115.268 114.554 -0.070 0.000 2.721 254 T HA -0.148 4.204 4.350 0.003 0.000 0.268 254 T C 0.384 175.014 174.700 -0.117 0.000 1.038 254 T CA 1.201 63.251 62.100 -0.082 0.000 1.145 254 T CB -0.113 68.704 68.868 -0.085 0.000 0.858 254 T HN 0.506 nan 8.240 nan 0.000 0.459 255 E N 0.257 120.353 120.200 -0.174 0.000 2.293 255 E HA 0.514 4.866 4.350 0.003 0.000 0.270 255 E C -1.351 174.897 176.600 -0.586 0.000 0.879 255 E CA -0.912 55.281 56.400 -0.345 0.000 0.756 255 E CB 1.908 31.412 29.700 -0.326 0.000 1.208 255 E HN -0.040 nan 8.360 nan 0.000 0.428 256 K N 1.524 121.562 120.400 -0.604 0.000 2.156 256 K HA 0.605 4.927 4.320 0.003 0.000 0.254 256 K C -1.326 174.873 176.600 -0.668 0.000 0.950 256 K CA -0.333 55.682 56.287 -0.453 0.000 0.849 256 K CB 0.793 33.201 32.500 -0.153 0.000 1.100 256 K HN 0.273 nan 8.250 nan 0.000 0.434 257 F N 1.607 121.668 119.950 0.185 0.000 2.603 257 F HA 0.477 5.006 4.527 0.003 0.000 0.317 257 F C -1.944 173.970 175.800 0.189 0.000 1.066 257 F CA -2.284 55.750 58.000 0.057 0.000 0.941 257 F CB 1.084 39.947 39.000 -0.228 0.000 1.291 257 F HN 0.392 nan 8.300 nan 0.000 0.472 258 P HA 0.052 nan 4.420 nan 0.000 0.268 258 P C 0.068 177.580 177.300 0.353 0.000 1.204 258 P CA 0.042 63.291 63.100 0.248 0.000 0.768 258 P CB 1.005 32.795 31.700 0.149 0.000 0.842 259 D N 2.887 123.493 120.400 0.344 0.000 2.239 259 D HA -0.155 4.487 4.640 0.003 0.000 0.202 259 D C 2.038 178.527 176.300 0.315 0.000 0.993 259 D CA 1.845 56.081 54.000 0.394 0.000 0.874 259 D CB -0.430 40.516 40.800 0.243 0.000 0.922 259 D HN 0.647 nan 8.370 nan 0.000 0.464 260 G N 0.238 109.172 108.800 0.224 0.000 2.448 260 G HA2 -0.274 3.687 3.960 0.003 0.000 0.219 260 G HA3 -0.274 3.687 3.960 0.003 0.000 0.219 260 G C 1.390 176.382 174.900 0.154 0.000 1.127 260 G CA 0.321 45.521 45.100 0.167 0.000 0.766 260 G HN 0.287 nan 8.290 nan 0.000 0.552 261 F N 0.516 120.445 119.950 -0.036 0.000 2.113 261 F HA 0.033 4.562 4.527 0.003 0.000 0.297 261 F C 2.023 177.683 175.800 -0.233 0.000 1.103 261 F CA 0.794 58.658 58.000 -0.226 0.000 1.248 261 F CB -0.435 38.265 39.000 -0.499 0.000 0.999 261 F HN 0.198 nan 8.300 nan 0.000 0.475 262 W N 0.726 121.897 121.300 -0.215 0.000 2.848 262 W HA 0.042 4.703 4.660 0.002 0.000 0.241 262 W C 1.470 178.018 176.519 0.049 0.000 1.289 262 W CA 0.244 57.371 57.345 -0.363 0.000 1.396 262 W CB -0.434 28.909 29.460 -0.195 0.000 1.138 262 W HN 0.092 nan 8.180 nan 0.000 0.677 263 L N -0.862 120.487 121.223 0.210 0.000 2.609 263 L HA 0.389 4.730 4.340 0.003 0.000 0.230 263 L C 2.033 178.997 176.870 0.157 0.000 1.087 263 L CA 0.764 55.750 54.840 0.243 0.000 0.874 263 L CB 0.020 42.193 42.059 0.190 0.000 1.114 263 L HN 0.168 nan 8.230 nan 0.000 0.488 264 G N -0.264 108.587 108.800 0.084 0.000 2.238 264 G HA2 -0.236 3.726 3.960 0.003 0.000 0.217 264 G HA3 -0.236 3.726 3.960 0.003 0.000 0.217 264 G C 0.794 175.726 174.900 0.054 0.000 0.996 264 G CA 0.288 45.421 45.100 0.056 0.000 0.632 264 G HN 0.306 nan 8.290 nan 0.000 0.503 265 E N 0.620 120.860 120.200 0.067 0.000 1.999 265 E HA -0.002 4.350 4.350 0.003 0.000 0.194 265 E C 1.363 178.007 176.600 0.072 0.000 0.995 265 E CA 0.879 57.319 56.400 0.066 0.000 0.825 265 E CB -0.120 29.624 29.700 0.073 0.000 0.777 265 E HN 0.677 nan 8.360 nan 0.000 0.459 266 Q N 0.474 120.329 119.800 0.093 0.000 2.500 266 Q HA 0.351 4.692 4.340 0.003 0.000 0.215 266 Q C -0.603 175.484 176.000 0.145 0.000 1.062 266 Q CA -0.168 55.694 55.803 0.099 0.000 0.996 266 Q CB 0.584 29.386 28.738 0.106 0.000 1.239 266 Q HN 0.114 nan 8.270 nan 0.000 0.578 267 L N -2.745 118.536 121.223 0.097 0.000 2.482 267 L HA 0.573 4.914 4.340 0.003 0.000 0.263 267 L C -0.761 176.057 176.870 -0.087 0.000 0.957 267 L CA -1.068 53.835 54.840 0.105 0.000 0.836 267 L CB 0.943 43.047 42.059 0.075 0.000 1.324 267 L HN 0.236 nan 8.230 nan 0.000 0.406 268 V N -0.124 119.631 119.914 -0.266 0.000 3.083 268 V HA 0.686 4.808 4.120 0.003 0.000 0.306 268 V C 0.183 175.988 176.094 -0.481 0.000 1.077 268 V CA -0.149 61.812 62.300 -0.566 0.000 1.073 268 V CB 1.333 32.518 31.823 -1.064 0.000 1.081 268 V HN 1.029 nan 8.190 nan 0.000 0.474 269 c N 0.872 119.030 118.600 -0.738 0.000 3.173 269 c HA 0.733 5.304 4.570 0.003 0.000 0.310 269 c C -1.155 172.545 174.090 -0.650 0.000 1.306 269 c CA -0.968 55.084 56.329 -0.462 0.000 1.426 269 c CB 1.771 44.122 42.510 -0.264 0.000 1.800 269 c HN 0.920 nan 8.230 nan 0.000 0.470 270 W N 0.052 121.371 121.300 0.031 0.000 3.118 270 W HA 0.355 5.017 4.660 0.002 0.000 0.328 270 W C -1.006 175.516 176.519 0.004 0.000 1.239 270 W CA -0.491 56.866 57.345 0.019 0.000 1.176 270 W CB 1.216 30.684 29.460 0.014 0.000 1.433 270 W HN 0.560 nan 8.180 nan 0.000 0.562 271 Q N 1.082 121.024 119.800 0.237 0.000 2.283 271 Q HA 0.221 4.563 4.340 0.003 0.000 0.301 271 Q C 0.496 176.571 176.000 0.126 0.000 1.063 271 Q CA 0.337 56.219 55.803 0.132 0.000 0.952 271 Q CB 0.221 29.021 28.738 0.103 0.000 1.166 271 Q HN 0.374 nan 8.270 nan 0.000 0.381 272 A N 2.922 125.792 122.820 0.084 0.000 2.470 272 A HA 0.259 4.580 4.320 0.003 0.000 0.290 272 A C 1.284 178.916 177.584 0.080 0.000 1.120 272 A CA 1.047 53.128 52.037 0.073 0.000 1.013 272 A CB -1.479 17.549 19.000 0.045 0.000 0.914 272 A HN 1.270 nan 8.150 nan 0.000 0.525 273 G N 1.691 110.553 108.800 0.103 0.000 2.132 273 G HA2 -0.150 3.812 3.960 0.003 0.000 0.234 273 G HA3 -0.150 3.812 3.960 0.003 0.000 0.234 273 G C 0.645 175.578 174.900 0.055 0.000 0.989 273 G CA 0.898 46.054 45.100 0.093 0.000 0.676 273 G HN 2.202 nan 8.290 nan 0.000 0.522 274 T N -1.908 112.669 114.554 0.038 0.000 3.182 274 T HA 0.424 4.776 4.350 0.003 0.000 0.277 274 T C 0.769 175.339 174.700 -0.216 0.000 1.013 274 T CA 0.790 62.877 62.100 -0.023 0.000 0.900 274 T CB 0.277 69.172 68.868 0.044 0.000 1.098 274 T HN 0.440 nan 8.240 nan 0.000 0.543 275 T N 4.888 119.222 114.554 -0.366 0.000 2.831 275 T HA 0.159 4.511 4.350 0.003 0.000 0.291 275 T C -2.277 171.791 174.700 -1.053 0.000 0.981 275 T CA -0.554 60.941 62.100 -1.008 0.000 1.174 275 T CB 0.596 68.648 68.868 -1.361 0.000 0.929 275 T HN 0.117 nan 8.240 nan 0.000 0.532 276 P HA 0.090 nan 4.420 nan 0.000 0.246 276 P C 0.205 177.366 177.300 -0.231 0.000 1.675 276 P CA -0.146 62.638 63.100 -0.527 0.000 0.908 276 P CB -0.463 30.939 31.700 -0.496 0.000 1.890 277 W N 1.189 122.425 121.300 -0.106 0.000 2.304 277 W HA -0.320 4.341 4.660 0.002 0.000 0.315 277 W C 2.146 178.735 176.519 0.117 0.000 1.233 277 W CA 1.438 58.797 57.345 0.023 0.000 1.261 277 W CB -1.280 28.150 29.460 -0.051 0.000 1.150 277 W HN 0.287 nan 8.180 nan 0.000 0.494 278 N N 1.579 120.451 118.700 0.287 0.000 2.364 278 N HA -0.214 4.527 4.740 0.003 0.000 0.183 278 N C 1.434 177.010 175.510 0.110 0.000 1.022 278 N CA 2.079 55.240 53.050 0.185 0.000 0.883 278 N CB -1.143 37.417 38.487 0.123 0.000 0.965 278 N HN 0.454 nan 8.380 nan 0.000 0.438 279 I N -3.948 116.637 120.570 0.025 0.000 2.928 279 I HA 0.181 4.353 4.170 0.003 0.000 0.266 279 I C -0.424 175.620 176.117 -0.121 0.000 1.234 279 I CA 0.014 61.250 61.300 -0.107 0.000 1.483 279 I CB -0.276 37.569 38.000 -0.257 0.000 1.097 279 I HN -0.164 nan 8.210 nan 0.000 0.455 280 F N 4.120 124.179 119.950 0.181 0.000 2.404 280 F HA 0.505 5.034 4.527 0.003 0.000 0.345 280 F C -1.799 174.166 175.800 0.274 0.000 1.110 280 F CA -2.741 55.430 58.000 0.284 0.000 1.130 280 F CB 0.273 39.476 39.000 0.339 0.000 1.129 280 F HN -0.101 nan 8.300 nan 0.000 0.500 281 P HA 0.074 nan 4.420 nan 0.000 0.273 281 P C -0.665 176.864 177.300 0.382 0.000 1.250 281 P CA -0.134 63.164 63.100 0.331 0.000 0.793 281 P CB 1.512 33.368 31.700 0.259 0.000 1.011 282 V N 1.552 121.618 119.914 0.254 0.000 2.713 282 V HA 0.386 4.508 4.120 0.003 0.000 0.307 282 V C 0.282 176.494 176.094 0.197 0.000 1.052 282 V CA -0.889 61.546 62.300 0.226 0.000 0.967 282 V CB 1.177 33.081 31.823 0.136 0.000 1.019 282 V HN 0.318 nan 8.190 nan 0.000 0.459 283 I N 3.581 124.268 120.570 0.195 0.000 2.406 283 I HA 0.435 4.607 4.170 0.003 0.000 0.290 283 I C -0.338 175.805 176.117 0.043 0.000 0.999 283 I CA -0.130 61.237 61.300 0.112 0.000 1.124 283 I CB 2.009 40.083 38.000 0.123 0.000 1.289 283 I HN 0.463 nan 8.210 nan 0.000 0.441 284 S N 7.083 122.770 115.700 -0.022 0.000 2.473 284 S HA 0.652 5.124 4.470 0.003 0.000 0.307 284 S C -0.511 173.988 174.600 -0.168 0.000 1.094 284 S CA -0.600 57.528 58.200 -0.119 0.000 1.070 284 S CB 1.453 64.562 63.200 -0.152 0.000 1.019 284 S HN 0.350 nan 8.310 nan 0.000 0.480 285 L N 3.503 124.562 121.223 -0.274 0.000 2.325 285 L HA 0.509 4.851 4.340 0.003 0.000 0.281 285 L C -1.349 175.257 176.870 -0.441 0.000 1.004 285 L CA -0.806 53.856 54.840 -0.298 0.000 0.823 285 L CB 0.871 42.748 42.059 -0.302 0.000 1.236 285 L HN 0.605 nan 8.230 nan 0.000 0.415 286 Y N 3.909 123.960 120.300 -0.415 0.000 2.327 286 Y HA 0.488 5.039 4.550 0.002 0.000 0.336 286 Y C 0.123 175.736 175.900 -0.478 0.000 1.035 286 Y CA -0.241 57.585 58.100 -0.457 0.000 1.165 286 Y CB 1.100 39.342 38.460 -0.363 0.000 1.181 286 Y HN 0.356 nan 8.280 nan 0.000 0.494 287 L N 4.088 124.930 121.223 -0.635 0.000 2.330 287 L HA 0.492 4.834 4.340 0.003 0.000 0.271 287 L C 0.073 176.695 176.870 -0.414 0.000 1.013 287 L CA -1.137 53.346 54.840 -0.595 0.000 0.816 287 L CB 1.761 43.281 42.059 -0.898 0.000 1.287 287 L HN 0.608 nan 8.230 nan 0.000 0.435 288 M N 1.097 120.626 119.600 -0.118 0.000 2.249 288 M HA 0.210 4.692 4.480 0.003 0.000 0.340 288 M C 0.442 176.871 176.300 0.215 0.000 1.166 288 M CA 0.374 55.706 55.300 0.052 0.000 1.115 288 M CB 0.772 33.424 32.600 0.087 0.000 1.606 288 M HN 0.721 nan 8.290 nan 0.000 0.448 289 G N 2.922 111.897 108.800 0.293 0.000 2.568 289 G HA2 0.279 4.241 3.960 0.003 0.000 0.293 289 G HA3 0.279 4.241 3.960 0.003 0.000 0.293 289 G C -0.126 174.951 174.900 0.295 0.000 1.347 289 G CA -0.411 44.955 45.100 0.443 0.000 1.039 289 G HN 0.874 nan 8.290 nan 0.000 0.523 290 E N -1.626 118.734 120.200 0.266 0.000 2.442 290 E HA 0.116 4.467 4.350 0.003 0.000 0.195 290 E C 0.297 176.973 176.600 0.127 0.000 1.030 290 E CA -0.014 56.487 56.400 0.169 0.000 0.869 290 E CB 0.635 30.412 29.700 0.128 0.000 0.857 290 E HN 0.058 nan 8.360 nan 0.000 0.505 291 V N 1.454 121.455 119.914 0.147 0.000 2.732 291 V HA 0.126 4.248 4.120 0.003 0.000 0.310 291 V C 0.386 176.544 176.094 0.106 0.000 1.053 291 V CA -0.779 61.587 62.300 0.111 0.000 0.957 291 V CB 1.936 33.827 31.823 0.112 0.000 1.018 291 V HN 0.051 nan 8.190 nan 0.000 0.452 292 T N 3.016 117.618 114.554 0.080 0.000 2.940 292 T HA 0.087 4.439 4.350 0.003 0.000 0.309 292 T C 0.839 175.584 174.700 0.075 0.000 1.056 292 T CA 0.552 62.694 62.100 0.070 0.000 1.137 292 T CB -0.314 68.585 68.868 0.052 0.000 0.976 292 T HN 0.884 nan 8.240 nan 0.000 0.547 293 N N 0.144 118.888 118.700 0.072 0.000 2.681 293 N HA -0.212 4.529 4.740 0.003 0.000 0.250 293 N C -0.104 175.460 175.510 0.091 0.000 1.133 293 N CA 0.514 53.606 53.050 0.070 0.000 0.732 293 N CB -0.571 37.950 38.487 0.056 0.000 1.107 293 N HN 0.687 nan 8.380 nan 0.000 0.559 294 Q N 0.714 120.583 119.800 0.116 0.000 2.353 294 Q HA 0.610 4.952 4.340 0.003 0.000 0.268 294 Q C -0.867 175.249 176.000 0.193 0.000 1.045 294 Q CA -0.578 55.315 55.803 0.150 0.000 0.811 294 Q CB 1.710 30.544 28.738 0.160 0.000 1.305 294 Q HN 0.267 nan 8.270 nan 0.000 0.447 295 S N 2.270 118.105 115.700 0.224 0.000 2.720 295 S HA 0.871 5.343 4.470 0.003 0.000 0.287 295 S C -1.096 173.692 174.600 0.313 0.000 1.168 295 S CA -0.702 57.643 58.200 0.241 0.000 0.832 295 S CB 1.225 64.526 63.200 0.168 0.000 1.166 295 S HN 0.609 nan 8.310 nan 0.000 0.493 296 F N -1.115 118.865 119.950 0.049 0.000 2.685 296 F HA 0.900 5.428 4.527 0.002 0.000 0.315 296 F C -0.857 174.781 175.800 -0.270 0.000 1.126 296 F CA -1.272 56.635 58.000 -0.155 0.000 0.950 296 F CB 1.298 39.928 39.000 -0.617 0.000 1.360 296 F HN 0.979 nan 8.300 nan 0.000 0.469 297 R N 1.894 122.150 120.500 -0.406 0.000 2.744 297 R HA 0.850 5.191 4.340 0.003 0.000 0.279 297 R C -1.635 174.375 176.300 -0.483 0.000 0.977 297 R CA -0.957 54.653 56.100 -0.817 0.000 0.906 297 R CB 2.435 31.761 30.300 -1.623 0.000 1.197 297 R HN 0.961 nan 8.270 nan 0.000 0.463 298 I N -0.785 119.468 120.570 -0.529 0.000 2.493 298 I HA 0.601 4.772 4.170 0.003 0.000 0.298 298 I C -0.992 175.041 176.117 -0.140 0.000 0.998 298 I CA -0.766 60.301 61.300 -0.387 0.000 1.137 298 I CB 2.574 40.045 38.000 -0.881 0.000 1.310 298 I HN 0.542 nan 8.210 nan 0.000 0.445 299 T N 6.878 121.508 114.554 0.127 0.000 2.841 299 T HA 0.641 4.992 4.350 0.003 0.000 0.285 299 T C -0.249 174.534 174.700 0.139 0.000 0.991 299 T CA -0.447 61.707 62.100 0.090 0.000 0.966 299 T CB 1.527 70.400 68.868 0.009 0.000 0.962 299 T HN 0.643 nan 8.240 nan 0.000 0.438 300 I N 0.766 121.399 120.570 0.105 0.000 2.863 300 I HA 0.735 4.906 4.170 0.003 0.000 0.311 300 I C -0.821 175.318 176.117 0.036 0.000 1.026 300 I CA -1.352 59.955 61.300 0.011 0.000 1.077 300 I CB 1.263 39.299 38.000 0.060 0.000 1.262 300 I HN 0.404 nan 8.210 nan 0.000 0.461 301 L N 2.345 123.531 121.223 -0.062 0.000 2.376 301 L HA 0.521 4.863 4.340 0.003 0.000 0.267 301 L C -1.554 175.080 176.870 -0.393 0.000 1.035 301 L CA -1.686 53.084 54.840 -0.117 0.000 0.800 301 L CB 1.234 43.201 42.059 -0.153 0.000 1.290 301 L HN 0.451 nan 8.230 nan 0.000 0.462 302 P HA -0.102 nan 4.420 nan 0.000 0.229 302 P C 0.758 177.624 177.300 -0.724 0.000 1.160 302 P CA 0.893 63.313 63.100 -1.133 0.000 0.777 302 P CB 0.316 31.829 31.700 -0.312 0.000 0.814 303 Q N -0.704 118.688 119.800 -0.681 0.000 2.515 303 Q HA -0.095 4.246 4.340 0.003 0.000 0.212 303 Q C 1.922 177.710 176.000 -0.354 0.000 0.970 303 Q CA 1.078 56.426 55.803 -0.758 0.000 0.941 303 Q CB -0.210 27.968 28.738 -0.934 0.000 0.998 303 Q HN 0.268 nan 8.270 nan 0.000 0.518 304 Q N -1.854 117.752 119.800 -0.324 0.000 2.387 304 Q HA 0.011 4.353 4.340 0.003 0.000 0.208 304 Q C 0.792 176.770 176.000 -0.036 0.000 0.935 304 Q CA 0.660 56.380 55.803 -0.138 0.000 0.891 304 Q CB 0.211 28.895 28.738 -0.091 0.000 1.007 304 Q HN 0.609 nan 8.270 nan 0.000 0.548 305 Y N -1.125 119.182 120.300 0.013 0.000 2.471 305 Y HA 0.452 5.004 4.550 0.002 0.000 0.286 305 Y C -0.340 175.579 175.900 0.033 0.000 1.188 305 Y CA -0.312 57.784 58.100 -0.006 0.000 1.286 305 Y CB -0.211 38.243 38.460 -0.010 0.000 1.072 305 Y HN -0.159 nan 8.280 nan 0.000 0.517 306 L N 2.723 124.000 121.223 0.090 0.000 2.324 306 L HA 0.440 4.782 4.340 0.003 0.000 0.274 306 L C -0.170 176.848 176.870 0.245 0.000 1.012 306 L CA -0.718 54.237 54.840 0.191 0.000 0.859 306 L CB 1.325 43.387 42.059 0.004 0.000 1.224 306 L HN 0.063 nan 8.230 nan 0.000 0.429 307 R N 5.839 126.486 120.500 0.245 0.000 2.267 307 R HA 0.260 4.601 4.340 0.003 0.000 0.319 307 R C -2.222 174.245 176.300 0.277 0.000 1.067 307 R CA -1.315 54.913 56.100 0.214 0.000 0.936 307 R CB 0.853 31.228 30.300 0.126 0.000 1.006 307 R HN 0.216 nan 8.270 nan 0.000 0.452 308 P HA -0.004 nan 4.420 nan 0.000 0.269 308 P C -0.459 176.843 177.300 0.003 0.000 1.263 308 P CA -0.029 63.145 63.100 0.122 0.000 0.813 308 P CB 0.877 32.670 31.700 0.155 0.000 0.868 309 V N 4.257 124.141 119.914 -0.050 0.000 1.973 309 V HA 0.028 4.150 4.120 0.003 0.000 0.255 309 V C 1.202 177.252 176.094 -0.074 0.000 1.605 309 V CA -0.169 62.107 62.300 -0.040 0.000 1.542 309 V CB -1.619 30.189 31.823 -0.026 0.000 1.504 309 V HN 0.558 nan 8.190 nan 0.000 0.505 310 E N 2.282 122.444 120.200 -0.062 0.000 2.608 310 E HA -0.018 4.333 4.350 0.003 0.000 0.259 310 E C -0.475 176.096 176.600 -0.048 0.000 0.951 310 E CA 0.449 56.813 56.400 -0.060 0.000 0.945 310 E CB 0.350 30.029 29.700 -0.034 0.000 0.916 310 E HN 0.706 nan 8.360 nan 0.000 0.477 311 D N 3.031 123.401 120.400 -0.051 0.000 2.764 311 D HA 0.060 4.701 4.640 0.003 0.000 0.227 311 D C 0.649 176.930 176.300 -0.033 0.000 1.347 311 D CA -0.405 53.572 54.000 -0.039 0.000 0.953 311 D CB 1.450 42.225 40.800 -0.042 0.000 1.476 311 D HN 0.212 nan 8.370 nan 0.000 0.585 312 V N 2.068 121.968 119.914 -0.024 0.000 2.407 312 V HA -0.098 4.024 4.120 0.003 0.000 0.248 312 V C 2.166 178.250 176.094 -0.018 0.000 1.055 312 V CA 1.743 64.032 62.300 -0.018 0.000 1.049 312 V CB -1.003 30.813 31.823 -0.013 0.000 0.662 312 V HN 0.559 nan 8.190 nan 0.000 0.455 313 A N 1.369 124.178 122.820 -0.018 0.000 2.024 313 A HA -0.113 4.209 4.320 0.003 0.000 0.220 313 A C 2.016 179.588 177.584 -0.020 0.000 1.164 313 A CA 2.223 54.250 52.037 -0.017 0.000 0.643 313 A CB -0.927 18.063 19.000 -0.017 0.000 0.806 313 A HN 0.949 nan 8.150 nan 0.000 0.451 314 T N -2.991 111.548 114.554 -0.026 0.000 3.448 314 T HA 0.303 4.655 4.350 0.003 0.000 0.271 314 T C 0.850 175.531 174.700 -0.031 0.000 1.002 314 T CA 0.465 62.547 62.100 -0.030 0.000 0.995 314 T CB -0.189 68.655 68.868 -0.041 0.000 1.153 314 T HN 0.474 nan 8.240 nan 0.000 0.510 315 S N 0.249 115.935 115.700 -0.022 0.000 2.493 315 S HA -0.229 4.242 4.470 0.003 0.000 0.243 315 S C 1.931 176.524 174.600 -0.012 0.000 0.991 315 S CA 0.943 59.132 58.200 -0.018 0.000 0.957 315 S CB -0.333 62.860 63.200 -0.011 0.000 0.756 315 S HN 0.522 nan 8.310 nan 0.000 0.521 316 Q N 2.160 121.953 119.800 -0.013 0.000 2.045 316 Q HA -0.087 4.254 4.340 0.003 0.000 0.206 316 Q C 0.169 176.168 176.000 -0.001 0.000 0.991 316 Q CA 1.975 57.774 55.803 -0.007 0.000 0.851 316 Q CB -0.165 28.566 28.738 -0.011 0.000 0.911 316 Q HN 0.694 nan 8.270 nan 0.000 0.418 317 D N -0.937 119.455 120.400 -0.013 0.000 2.727 317 D HA 0.326 4.968 4.640 0.003 0.000 0.264 317 D C -1.114 175.169 176.300 -0.028 0.000 1.101 317 D CA -0.545 53.454 54.000 -0.002 0.000 1.122 317 D CB 0.595 41.388 40.800 -0.012 0.000 1.390 317 D HN -0.021 nan 8.370 nan 0.000 0.606 318 D N 0.181 120.571 120.400 -0.017 0.000 2.471 318 D HA 0.364 5.005 4.640 0.003 0.000 0.245 318 D C -0.708 175.424 176.300 -0.281 0.000 1.116 318 D CA -0.141 53.771 54.000 -0.146 0.000 0.853 318 D CB 1.027 41.814 40.800 -0.022 0.000 1.123 318 D HN 0.182 nan 8.370 nan 0.000 0.540 319 c N 2.390 120.738 118.600 -0.420 0.000 2.391 319 c HA 0.680 5.251 4.570 0.003 0.000 0.339 319 c C -0.543 173.241 174.090 -0.511 0.000 1.205 319 c CA -0.682 55.447 56.329 -0.333 0.000 1.937 319 c CB -0.098 42.305 42.510 -0.180 0.000 2.341 319 c HN 0.515 nan 8.230 nan 0.000 0.516 320 Y N 0.088 120.410 120.300 0.037 0.000 2.605 320 Y HA 0.628 5.179 4.550 0.002 0.000 0.343 320 Y C -0.057 175.929 175.900 0.143 0.000 1.036 320 Y CA -1.002 57.161 58.100 0.105 0.000 1.065 320 Y CB 1.239 39.791 38.460 0.153 0.000 1.288 320 Y HN 0.539 nan 8.280 nan 0.000 0.481 321 K N 1.174 121.770 120.400 0.326 0.000 2.324 321 K HA 0.452 4.774 4.320 0.003 0.000 0.253 321 K C -1.489 175.262 176.600 0.252 0.000 0.932 321 K CA -0.734 55.707 56.287 0.257 0.000 0.799 321 K CB 1.117 33.700 32.500 0.138 0.000 1.154 321 K HN 0.557 nan 8.250 nan 0.000 0.425 322 F N 3.097 122.969 119.950 -0.130 0.000 2.543 322 F HA 0.220 4.748 4.527 0.003 0.000 0.375 322 F C 0.257 176.023 175.800 -0.058 0.000 1.075 322 F CA -0.102 57.743 58.000 -0.258 0.000 1.225 322 F CB 0.858 39.360 39.000 -0.829 0.000 1.099 322 F HN 0.637 nan 8.300 nan 0.000 0.561 323 A N 7.920 130.562 122.820 -0.296 0.000 2.827 323 A HA 0.453 4.774 4.320 0.003 0.000 0.300 323 A C -0.188 177.181 177.584 -0.358 0.000 1.237 323 A CA -0.260 51.645 52.037 -0.219 0.000 0.964 323 A CB -0.938 18.038 19.000 -0.041 0.000 1.143 323 A HN 0.589 nan 8.150 nan 0.000 0.554 324 I N 1.593 121.733 120.570 -0.717 0.000 2.448 324 I HA 0.271 4.443 4.170 0.003 0.000 0.281 324 I C -0.050 175.980 176.117 -0.145 0.000 1.027 324 I CA -0.242 60.777 61.300 -0.469 0.000 1.111 324 I CB 1.921 39.531 38.000 -0.650 0.000 1.236 324 I HN 0.326 nan 8.210 nan 0.000 0.452 325 S N 4.873 120.485 115.700 -0.147 0.000 2.798 325 S HA 0.695 5.167 4.470 0.003 0.000 0.312 325 S C -0.617 173.581 174.600 -0.672 0.000 1.122 325 S CA -0.887 57.090 58.200 -0.372 0.000 0.949 325 S CB 1.715 64.764 63.200 -0.251 0.000 1.235 325 S HN 0.624 nan 8.310 nan 0.000 0.552 326 Q N -0.361 118.870 119.800 -0.948 0.000 2.240 326 Q HA 0.812 5.154 4.340 0.003 0.000 0.260 326 Q C -0.729 175.098 176.000 -0.289 0.000 1.018 326 Q CA -0.918 54.499 55.803 -0.645 0.000 0.898 326 Q CB 1.544 29.846 28.738 -0.727 0.000 1.301 326 Q HN 0.878 nan 8.270 nan 0.000 0.469 327 S N -0.844 114.759 115.700 -0.161 0.000 2.615 327 S HA 0.425 4.896 4.470 0.003 0.000 0.269 327 S C -0.320 174.236 174.600 -0.073 0.000 1.161 327 S CA -0.165 57.970 58.200 -0.107 0.000 0.817 327 S CB 1.231 64.372 63.200 -0.098 0.000 1.131 327 S HN 0.924 nan 8.310 nan 0.000 0.467 328 S N -0.948 114.708 115.700 -0.074 0.000 2.603 328 S HA 0.187 4.658 4.470 0.003 0.000 0.232 328 S C 0.823 175.341 174.600 -0.137 0.000 1.016 328 S CA 0.453 58.607 58.200 -0.077 0.000 0.976 328 S CB -0.381 62.793 63.200 -0.043 0.000 0.921 328 S HN 1.174 nan 8.310 nan 0.000 0.516 329 T N -0.898 113.577 114.554 -0.132 0.000 3.215 329 T HA 0.626 4.977 4.350 0.003 0.000 0.271 329 T C 0.991 175.582 174.700 -0.183 0.000 1.012 329 T CA 0.042 62.049 62.100 -0.155 0.000 0.899 329 T CB -0.063 68.730 68.868 -0.125 0.000 1.089 329 T HN 1.186 nan 8.240 nan 0.000 0.552 330 G N 1.123 109.814 108.800 -0.181 0.000 2.610 330 G HA2 -0.075 3.886 3.960 0.003 0.000 0.304 330 G HA3 -0.075 3.886 3.960 0.003 0.000 0.304 330 G C -0.453 174.399 174.900 -0.079 0.000 1.309 330 G CA -0.681 44.336 45.100 -0.138 0.000 0.906 330 G HN 0.440 nan 8.290 nan 0.000 0.521 331 T N 0.146 114.678 114.554 -0.038 0.000 2.869 331 T HA 0.507 4.859 4.350 0.003 0.000 0.295 331 T C 0.223 174.898 174.700 -0.040 0.000 0.987 331 T CA 0.116 62.206 62.100 -0.015 0.000 1.109 331 T CB 1.360 70.241 68.868 0.023 0.000 0.932 331 T HN 1.112 nan 8.240 nan 0.000 0.518 332 V N 5.197 125.091 119.914 -0.033 0.000 2.409 332 V HA 0.291 4.413 4.120 0.003 0.000 0.290 332 V C 0.014 176.112 176.094 0.007 0.000 1.017 332 V CA -0.671 61.613 62.300 -0.027 0.000 0.841 332 V CB 1.361 33.158 31.823 -0.043 0.000 1.003 332 V HN 0.917 nan 8.190 nan 0.000 0.426 333 M N 4.646 124.267 119.600 0.035 0.000 3.011 333 M HA 0.304 4.786 4.480 0.003 0.000 0.292 333 M C 1.162 177.513 176.300 0.085 0.000 1.440 333 M CA 0.191 55.529 55.300 0.062 0.000 1.552 333 M CB 0.182 32.831 32.600 0.081 0.000 1.187 333 M HN 0.799 nan 8.290 nan 0.000 0.520 334 G N 0.840 109.679 108.800 0.065 0.000 2.468 334 G HA2 0.338 4.300 3.960 0.003 0.000 0.264 334 G HA3 0.338 4.300 3.960 0.003 0.000 0.264 334 G C 0.973 175.931 174.900 0.097 0.000 1.460 334 G CA 0.126 45.270 45.100 0.073 0.000 1.060 334 G HN 0.693 nan 8.290 nan 0.000 0.543 335 A N -1.142 121.740 122.820 0.104 0.000 2.019 335 A HA -0.006 4.316 4.320 0.003 0.000 0.219 335 A C 2.576 180.227 177.584 0.112 0.000 1.164 335 A CA 2.681 54.794 52.037 0.127 0.000 0.644 335 A CB -0.901 18.228 19.000 0.215 0.000 0.805 335 A HN 1.325 nan 8.150 nan 0.000 0.449 336 V N -2.416 117.555 119.914 0.095 0.000 2.594 336 V HA -0.184 3.937 4.120 0.003 0.000 0.253 336 V C 1.998 178.152 176.094 0.101 0.000 1.069 336 V CA 1.811 64.163 62.300 0.087 0.000 1.082 336 V CB -0.728 31.142 31.823 0.079 0.000 0.680 336 V HN 0.419 nan 8.190 nan 0.000 0.469 337 I N -0.329 120.323 120.570 0.136 0.000 2.494 337 I HA 0.030 4.202 4.170 0.003 0.000 0.250 337 I C 2.617 178.924 176.117 0.318 0.000 1.112 337 I CA 1.618 63.052 61.300 0.224 0.000 1.438 337 I CB -0.594 37.530 38.000 0.207 0.000 1.111 337 I HN 0.322 nan 8.210 nan 0.000 0.431 338 M N 0.071 119.813 119.600 0.236 0.000 2.229 338 M HA -0.168 4.313 4.480 0.003 0.000 0.264 338 M C 1.654 178.028 176.300 0.124 0.000 1.063 338 M CA 1.422 56.858 55.300 0.226 0.000 1.114 338 M CB -0.509 32.160 32.600 0.114 0.000 1.387 338 M HN 0.161 nan 8.290 nan 0.000 0.420 339 E N 0.135 120.368 120.200 0.056 0.000 2.515 339 E HA -0.085 4.267 4.350 0.003 0.000 0.201 339 E C 1.814 178.363 176.600 -0.085 0.000 1.071 339 E CA 0.534 56.938 56.400 0.006 0.000 0.880 339 E CB -0.133 29.591 29.700 0.041 0.000 0.828 339 E HN 0.610 nan 8.360 nan 0.000 0.540 340 G N -0.162 108.478 108.800 -0.268 0.000 2.833 340 G HA2 0.130 4.092 3.960 0.003 0.000 0.210 340 G HA3 0.130 4.092 3.960 0.003 0.000 0.210 340 G C 0.164 174.481 174.900 -0.970 0.000 1.139 340 G CA -0.101 44.520 45.100 -0.799 0.000 0.771 340 G HN 0.010 nan 8.290 nan 0.000 0.535 341 F N -2.281 117.687 119.950 0.029 0.000 2.650 341 F HA 0.524 5.053 4.527 0.002 0.000 0.320 341 F C -1.076 174.770 175.800 0.076 0.000 1.091 341 F CA -2.011 56.020 58.000 0.052 0.000 0.962 341 F CB 1.121 40.197 39.000 0.126 0.000 1.363 341 F HN -0.128 nan 8.300 nan 0.000 0.482 342 Y N 2.005 122.365 120.300 0.100 0.000 2.367 342 Y HA 0.651 5.203 4.550 0.002 0.000 0.342 342 Y C -0.971 174.778 175.900 -0.252 0.000 0.979 342 Y CA -1.561 56.496 58.100 -0.072 0.000 1.161 342 Y CB 0.698 39.103 38.460 -0.091 0.000 1.155 342 Y HN 0.321 nan 8.280 nan 0.000 0.503 343 V N 7.412 127.008 119.914 -0.530 0.000 2.370 343 V HA 0.384 4.505 4.120 0.003 0.000 0.283 343 V C -0.512 174.971 176.094 -1.019 0.000 1.023 343 V CA -0.997 60.765 62.300 -0.897 0.000 0.857 343 V CB 1.230 32.557 31.823 -0.827 0.000 0.985 343 V HN 0.544 nan 8.190 nan 0.000 0.443 344 V N 5.506 124.768 119.914 -1.088 0.000 2.370 344 V HA 0.430 4.551 4.120 0.003 0.000 0.283 344 V C -0.481 175.086 176.094 -0.879 0.000 1.023 344 V CA -0.320 61.478 62.300 -0.836 0.000 0.857 344 V CB 1.215 32.682 31.823 -0.593 0.000 0.985 344 V HN 0.710 nan 8.190 nan 0.000 0.443 345 F N 2.856 122.338 119.950 -0.779 0.000 2.384 345 F HA 0.300 4.829 4.527 0.003 0.000 0.359 345 F C 0.787 176.276 175.800 -0.520 0.000 1.143 345 F CA -0.472 57.037 58.000 -0.817 0.000 1.216 345 F CB 0.589 38.625 39.000 -1.607 0.000 1.512 345 F HN 0.430 nan 8.300 nan 0.000 0.573 346 D N 3.080 123.388 120.400 -0.153 0.000 2.619 346 D HA 0.106 4.747 4.640 0.003 0.000 0.224 346 D C 1.524 177.854 176.300 0.050 0.000 1.133 346 D CA 0.113 54.081 54.000 -0.053 0.000 1.017 346 D CB 0.146 40.903 40.800 -0.072 0.000 1.077 346 D HN 0.431 nan 8.370 nan 0.000 0.503 347 R N 1.166 121.737 120.500 0.118 0.000 2.103 347 R HA -0.194 4.147 4.340 0.003 0.000 0.242 347 R C 2.148 178.560 176.300 0.186 0.000 1.142 347 R CA 1.730 57.983 56.100 0.255 0.000 0.960 347 R CB -0.172 30.319 30.300 0.319 0.000 0.858 347 R HN 0.347 nan 8.270 nan 0.000 0.439 348 A N 1.018 123.919 122.820 0.135 0.000 1.948 348 A HA -0.186 4.136 4.320 0.003 0.000 0.220 348 A C 1.697 179.311 177.584 0.050 0.000 1.177 348 A CA 1.519 53.611 52.037 0.093 0.000 0.636 348 A CB -0.250 18.792 19.000 0.071 0.000 0.815 348 A HN 0.275 nan 8.150 nan 0.000 0.449 349 R N -1.458 119.053 120.500 0.019 0.000 2.546 349 R HA 0.217 4.558 4.340 0.003 0.000 0.320 349 R C -0.525 175.780 176.300 0.008 0.000 1.021 349 R CA -0.140 55.950 56.100 -0.017 0.000 1.088 349 R CB 0.203 30.445 30.300 -0.098 0.000 1.278 349 R HN 0.403 nan 8.270 nan 0.000 0.557 350 K N 1.768 122.207 120.400 0.064 0.000 3.419 350 K HA -0.247 4.075 4.320 0.003 0.000 0.272 350 K C -0.720 175.939 176.600 0.099 0.000 0.973 350 K CA 0.975 57.319 56.287 0.096 0.000 0.749 350 K CB -1.146 31.388 32.500 0.057 0.000 1.403 350 K HN 0.483 nan 8.250 nan 0.000 0.456 351 R N -0.786 119.772 120.500 0.097 0.000 2.710 351 R HA 0.672 5.014 4.340 0.003 0.000 0.270 351 R C -1.027 175.328 176.300 0.093 0.000 1.021 351 R CA -1.170 54.998 56.100 0.114 0.000 0.889 351 R CB 1.324 31.664 30.300 0.067 0.000 1.243 351 R HN 0.064 nan 8.270 nan 0.000 0.464 352 I N 1.264 121.890 120.570 0.094 0.000 2.418 352 I HA 0.432 4.603 4.170 0.003 0.000 0.287 352 I C 0.069 176.058 176.117 -0.213 0.000 1.008 352 I CA -0.950 60.228 61.300 -0.202 0.000 1.104 352 I CB 2.185 39.995 38.000 -0.317 0.000 1.264 352 I HN 0.880 nan 8.210 nan 0.000 0.438 353 G N 5.350 113.822 108.800 -0.547 0.000 2.389 353 G HA2 0.694 4.655 3.960 0.003 0.000 0.317 353 G HA3 0.694 4.655 3.960 0.003 0.000 0.317 353 G C -1.281 173.057 174.900 -0.936 0.000 1.137 353 G CA -0.193 44.333 45.100 -0.956 0.000 0.870 353 G HN 0.361 nan 8.290 nan 0.000 0.496 354 F N 0.467 120.068 119.950 -0.582 0.000 2.547 354 F HA 0.706 5.235 4.527 0.003 0.000 0.316 354 F C 0.369 175.984 175.800 -0.308 0.000 1.121 354 F CA -0.460 57.295 58.000 -0.409 0.000 0.911 354 F CB 2.744 41.537 39.000 -0.345 0.000 1.179 354 F HN 0.731 nan 8.300 nan 0.000 0.443 355 A N 1.653 124.473 122.820 -0.001 0.000 2.587 355 A HA 0.739 5.061 4.320 0.003 0.000 0.293 355 A C -1.472 176.297 177.584 0.307 0.000 1.087 355 A CA -0.833 51.265 52.037 0.101 0.000 0.692 355 A CB 1.165 20.100 19.000 -0.108 0.000 1.291 355 A HN 0.440 nan 8.150 nan 0.000 0.407 356 V N 1.910 121.996 119.914 0.287 0.000 2.540 356 V HA 0.235 4.357 4.120 0.003 0.000 0.297 356 V C 1.227 177.407 176.094 0.143 0.000 1.024 356 V CA 0.622 63.017 62.300 0.157 0.000 1.105 356 V CB 0.979 32.822 31.823 0.034 0.000 0.938 356 V HN 0.959 nan 8.190 nan 0.000 0.482 357 S N 4.335 120.067 115.700 0.052 0.000 2.576 357 S HA 0.404 4.875 4.470 0.003 0.000 0.276 357 S C 1.125 175.800 174.600 0.126 0.000 1.339 357 S CA -0.094 58.171 58.200 0.108 0.000 1.039 357 S CB 1.318 64.566 63.200 0.079 0.000 0.902 357 S HN 0.994 nan 8.310 nan 0.000 0.516 358 A N 2.522 125.383 122.820 0.067 0.000 2.251 358 A HA 0.158 4.480 4.320 0.003 0.000 0.209 358 A C 1.568 179.171 177.584 0.032 0.000 1.187 358 A CA 0.520 52.579 52.037 0.036 0.000 0.823 358 A CB -1.081 17.902 19.000 -0.028 0.000 0.846 358 A HN 1.241 nan 8.150 nan 0.000 0.486 359 c N -1.208 117.421 118.600 0.050 0.000 3.525 359 c HA 0.338 4.909 4.570 0.003 0.000 0.289 359 c C 0.701 174.800 174.090 0.016 0.000 1.496 359 c CA -0.193 56.145 56.329 0.016 0.000 1.804 359 c CB -1.677 40.838 42.510 0.008 0.000 2.708 359 c HN 0.659 nan 8.230 nan 0.000 0.642 360 H N 1.052 120.089 119.070 -0.054 0.000 2.815 360 H HA 0.459 5.017 4.556 0.002 0.000 0.350 360 H C -0.608 174.726 175.328 0.009 0.000 1.080 360 H CA 0.126 56.123 56.048 -0.084 0.000 1.433 360 H CB 0.782 30.423 29.762 -0.203 0.000 1.432 360 H HN 0.179 nan 8.280 nan 0.000 0.592 361 V N 6.812 126.643 119.914 -0.139 0.000 2.508 361 V HA 0.149 4.270 4.120 0.003 0.000 0.281 361 V C 0.584 176.532 176.094 -0.244 0.000 1.041 361 V CA 0.273 62.448 62.300 -0.208 0.000 1.016 361 V CB -0.172 31.540 31.823 -0.185 0.000 0.984 361 V HN 1.049 nan 8.190 nan 0.000 0.478 362 H N 2.416 121.191 119.070 -0.492 0.000 2.932 362 H HA 0.532 5.089 4.556 0.002 0.000 0.307 362 H C -1.244 173.859 175.328 -0.374 0.000 1.391 362 H CA -1.088 54.697 56.048 -0.438 0.000 1.130 362 H CB 1.467 31.022 29.762 -0.345 0.000 1.836 362 H HN 0.645 nan 8.280 nan 0.000 0.522 363 D N -1.155 119.005 120.400 -0.401 0.000 2.569 363 D HA 0.147 4.788 4.640 0.003 0.000 0.266 363 D C 1.200 177.315 176.300 -0.307 0.000 1.164 363 D CA -0.445 53.332 54.000 -0.371 0.000 1.071 363 D CB 1.338 42.017 40.800 -0.201 0.000 1.183 363 D HN 0.737 nan 8.370 nan 0.000 0.613 364 E N -0.666 119.296 120.200 -0.397 0.000 2.274 364 E HA -0.129 4.222 4.350 0.003 0.000 0.194 364 E C 0.984 177.390 176.600 -0.324 0.000 0.996 364 E CA 0.737 56.885 56.400 -0.421 0.000 0.840 364 E CB -0.387 28.939 29.700 -0.623 0.000 0.772 364 E HN 0.590 nan 8.360 nan 0.000 0.491 365 F N 0.608 120.572 119.950 0.024 0.000 2.619 365 F HA 0.305 4.833 4.527 0.003 0.000 0.293 365 F C 1.384 177.217 175.800 0.054 0.000 1.119 365 F CA -0.170 57.854 58.000 0.039 0.000 1.445 365 F CB 0.472 39.494 39.000 0.037 0.000 1.119 365 F HN -0.245 nan 8.300 nan 0.000 0.573 366 R N -0.550 120.073 120.500 0.204 0.000 2.795 366 R HA 0.526 4.868 4.340 0.003 0.000 0.275 366 R C -0.987 175.412 176.300 0.165 0.000 0.981 366 R CA -0.521 55.673 56.100 0.156 0.000 0.917 366 R CB 2.325 32.701 30.300 0.127 0.000 1.202 366 R HN -0.195 nan 8.270 nan 0.000 0.469 367 T N 0.091 114.712 114.554 0.112 0.000 2.916 367 T HA 0.583 4.935 4.350 0.003 0.000 0.305 367 T C -0.802 173.892 174.700 -0.011 0.000 1.119 367 T CA -0.398 61.754 62.100 0.087 0.000 1.008 367 T CB 1.516 70.368 68.868 -0.025 0.000 1.129 367 T HN 0.692 nan 8.240 nan 0.000 0.480 368 A N 2.243 124.960 122.820 -0.172 0.000 2.429 368 A HA 0.743 5.064 4.320 0.003 0.000 0.242 368 A C 0.535 177.984 177.584 -0.226 0.000 1.088 368 A CA 0.260 52.080 52.037 -0.362 0.000 0.784 368 A CB -0.376 18.104 19.000 -0.866 0.000 1.038 368 A HN 1.579 nan 8.150 nan 0.000 0.501 369 A N -0.250 122.557 122.820 -0.021 0.000 2.594 369 A HA 0.668 4.990 4.320 0.003 0.000 0.291 369 A C -1.292 176.395 177.584 0.171 0.000 1.105 369 A CA -0.402 51.673 52.037 0.063 0.000 0.694 369 A CB 1.473 20.491 19.000 0.031 0.000 1.291 369 A HN 1.470 nan 8.150 nan 0.000 0.410 370 V N 1.670 121.657 119.914 0.122 0.000 2.488 370 V HA 0.482 4.604 4.120 0.003 0.000 0.293 370 V C -0.645 175.448 176.094 -0.002 0.000 1.027 370 V CA -0.297 62.040 62.300 0.061 0.000 0.862 370 V CB 1.158 33.067 31.823 0.143 0.000 1.008 370 V HN 0.972 nan 8.190 nan 0.000 0.428 371 E N 2.391 122.508 120.200 -0.137 0.000 2.392 371 E HA 0.920 5.271 4.350 0.003 0.000 0.269 371 E C -0.030 176.265 176.600 -0.509 0.000 0.924 371 E CA -0.843 55.444 56.400 -0.188 0.000 0.784 371 E CB 2.967 32.681 29.700 0.024 0.000 1.292 371 E HN 0.867 nan 8.360 nan 0.000 0.447 372 G N 0.927 109.278 108.800 -0.748 0.000 2.349 372 G HA2 0.388 4.349 3.960 0.003 0.000 0.294 372 G HA3 0.388 4.349 3.960 0.003 0.000 0.294 372 G C -3.018 171.452 174.900 -0.718 0.000 1.380 372 G CA -0.765 43.641 45.100 -1.156 0.000 0.811 372 G HN 0.389 nan 8.290 nan 0.000 0.519 373 P HA 0.808 nan 4.420 nan 0.000 0.285 373 P C -1.601 175.235 177.300 -0.774 0.000 1.285 373 P CA -0.680 62.111 63.100 -0.516 0.000 0.854 373 P CB 1.679 33.366 31.700 -0.021 0.000 1.180 374 F N -1.189 118.773 119.950 0.021 0.000 2.547 374 F HA 0.248 4.776 4.527 0.002 0.000 0.316 374 F C 0.184 176.011 175.800 0.046 0.000 1.121 374 F CA -1.167 56.862 58.000 0.049 0.000 0.911 374 F CB 1.964 41.027 39.000 0.106 0.000 1.179 374 F HN -0.096 nan 8.300 nan 0.000 0.443 375 V N 2.694 122.714 119.914 0.178 0.000 2.425 375 V HA 0.157 4.279 4.120 0.003 0.000 0.276 375 V C -0.054 176.098 176.094 0.097 0.000 1.017 375 V CA 0.443 62.810 62.300 0.112 0.000 1.062 375 V CB 0.090 31.959 31.823 0.076 0.000 0.997 375 V HN 0.799 nan 8.190 nan 0.000 0.476 376 T N 7.220 121.825 114.554 0.085 0.000 2.892 376 T HA 0.512 4.864 4.350 0.003 0.000 0.311 376 T C -0.230 174.495 174.700 0.042 0.000 1.033 376 T CA -0.371 61.758 62.100 0.049 0.000 0.991 376 T CB 0.697 69.595 68.868 0.050 0.000 0.981 376 T HN 0.314 nan 8.240 nan 0.000 0.457 377 L N 2.541 123.780 121.223 0.026 0.000 2.399 377 L HA 0.369 4.710 4.340 0.003 0.000 0.266 377 L C 0.212 177.094 176.870 0.020 0.000 1.114 377 L CA -0.607 54.248 54.840 0.024 0.000 0.804 377 L CB 0.424 42.493 42.059 0.017 0.000 1.146 377 L HN 0.639 nan 8.230 nan 0.000 0.451 378 D N 1.422 121.836 120.400 0.022 0.000 2.751 378 D HA -0.201 4.441 4.640 0.003 0.000 0.233 378 D C 1.158 177.474 176.300 0.026 0.000 1.149 378 D CA 0.817 54.829 54.000 0.020 0.000 0.682 378 D CB -0.389 40.418 40.800 0.012 0.000 1.068 378 D HN 0.545 nan 8.370 nan 0.000 0.429 379 M N -1.951 117.670 119.600 0.035 0.000 2.476 379 M HA 0.011 4.493 4.480 0.003 0.000 0.262 379 M C 1.410 177.740 176.300 0.049 0.000 1.079 379 M CA 1.256 56.581 55.300 0.042 0.000 1.104 379 M CB -0.276 32.355 32.600 0.051 0.000 1.409 379 M HN -0.094 nan 8.290 nan 0.000 0.467 380 E N 1.921 122.148 120.200 0.045 0.000 2.106 380 E HA -0.144 4.208 4.350 0.003 0.000 0.192 380 E C 1.334 177.962 176.600 0.046 0.000 0.984 380 E CA 1.216 57.644 56.400 0.046 0.000 0.806 380 E CB -0.315 29.407 29.700 0.037 0.000 0.750 380 E HN 0.622 nan 8.360 nan 0.000 0.458 381 D N 0.279 120.701 120.400 0.038 0.000 2.350 381 D HA -0.089 4.552 4.640 0.003 0.000 0.216 381 D C 1.618 177.949 176.300 0.052 0.000 0.968 381 D CA 0.382 54.404 54.000 0.036 0.000 0.894 381 D CB -0.306 40.507 40.800 0.022 0.000 0.909 381 D HN 0.187 nan 8.370 nan 0.000 0.520 382 c N 1.015 119.651 118.600 0.060 0.000 2.472 382 c HA 0.139 4.710 4.570 0.003 0.000 0.278 382 c C 1.677 175.837 174.090 0.117 0.000 1.447 382 c CA -0.285 56.091 56.329 0.078 0.000 1.773 382 c CB -1.151 41.411 42.510 0.087 0.000 1.793 382 c HN 0.216 nan 8.230 nan 0.000 0.544 383 G N -0.970 107.900 108.800 0.116 0.000 2.432 383 G HA2 0.380 4.342 3.960 0.003 0.000 0.257 383 G HA3 0.380 4.342 3.960 0.003 0.000 0.257 383 G C -1.003 174.014 174.900 0.195 0.000 1.238 383 G CA 0.032 45.222 45.100 0.149 0.000 0.838 383 G HN 0.396 nan 8.290 nan 0.000 0.547 384 Y N 2.254 122.616 120.300 0.104 0.000 2.320 384 Y HA 0.445 4.997 4.550 0.002 0.000 0.334 384 Y C 0.082 176.041 175.900 0.098 0.000 1.055 384 Y CA -1.010 57.161 58.100 0.118 0.000 1.143 384 Y CB 1.087 39.656 38.460 0.183 0.000 1.193 384 Y HN 0.598 nan 8.280 nan 0.000 0.477 385 N N 0.000 118.369 118.700 -0.551 0.000 1.763 385 N HA 0.000 4.742 4.740 0.003 0.000 0.220 385 N CA 0.000 52.791 53.050 -0.431 0.000 0.885 385 N CB 0.000 38.354 38.487 -0.221 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667