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 1f7b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRDLKGIFSA LLVSFNEDGT INEKGLRQII RHNIDKMKVD GLYVGGSTGE DATA SEQUENCE NFMLSTEEKK EIFRIAKDEA KDQIALIAQV GSVNLKEAVE LGKYATELGY DATA SEQUENCE DCLSAVTPFY YKFSFPEIKH YYDTIIAETG SNMIVYSIPF LTGVNMGIEQ DATA SEQUENCE FGELYKNPKV LGVKFTAGDF YLLERLKKAY PNHLIWAGFD EMMLPAASLG DATA SEQUENCE VDGAIGSTFN VNGVRARQIF ELTKAGKLKE ALEIQHVTND LIEGILANGL DATA SEQUENCE YLTIKELLKL EGVDAGYCRE PMTSKATAEQ VAKAKDLKAK FLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.039 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 R N 1.766 122.291 120.500 0.042 0.000 2.485 2 R HA 0.077 4.466 4.340 0.081 0.000 0.304 2 R C -0.645 175.711 176.300 0.094 0.000 0.934 2 R CA 0.515 56.648 56.100 0.055 0.000 1.102 2 R CB -0.016 30.314 30.300 0.050 0.000 0.906 2 R HN 0.736 nan 8.270 nan 0.000 0.407 3 D N 3.851 124.309 120.400 0.097 0.000 2.533 3 D HA -0.107 4.581 4.640 0.081 0.000 0.236 3 D C 0.275 176.714 176.300 0.232 0.000 1.137 3 D CA 0.589 54.669 54.000 0.133 0.000 0.867 3 D CB 0.588 41.452 40.800 0.106 0.000 1.170 3 D HN 0.611 nan 8.370 nan 0.000 0.474 4 L N 2.707 124.105 121.223 0.291 0.000 2.808 4 L HA 0.189 4.577 4.340 0.081 0.000 0.246 4 L C 1.146 178.373 176.870 0.595 0.000 1.153 4 L CA -0.277 54.840 54.840 0.462 0.000 0.956 4 L CB -0.061 42.234 42.059 0.393 0.000 1.270 4 L HN 0.211 nan 8.230 nan 0.000 0.528 5 K N 0.531 121.166 120.400 0.393 0.000 2.138 5 K HA 0.553 4.921 4.320 0.081 0.000 0.251 5 K C 0.624 177.470 176.600 0.410 0.000 1.015 5 K CA 0.491 56.960 56.287 0.303 0.000 0.917 5 K CB 1.014 33.592 32.500 0.131 0.000 1.021 5 K HN 0.096 nan 8.250 nan 0.000 0.485 6 G N 0.450 109.402 108.800 0.255 0.000 2.428 6 G HA2 -0.160 3.848 3.960 0.081 0.000 0.202 6 G HA3 -0.160 3.848 3.960 0.081 0.000 0.202 6 G C -1.033 173.925 174.900 0.097 0.000 1.247 6 G CA -0.936 44.229 45.100 0.108 0.000 1.020 6 G HN 0.386 nan 8.290 nan 0.000 0.529 7 I N 0.989 121.541 120.570 -0.029 0.000 2.312 7 I HA 0.540 4.758 4.170 0.081 0.000 0.291 7 I C -0.552 175.591 176.117 0.045 0.000 1.031 7 I CA -0.214 61.041 61.300 -0.075 0.000 1.293 7 I CB 0.084 37.923 38.000 -0.269 0.000 1.403 7 I HN 0.303 nan 8.210 nan 0.000 0.484 8 F N 3.475 123.498 119.950 0.121 0.000 2.477 8 F HA 0.336 4.911 4.527 0.081 0.000 0.335 8 F C 0.782 176.751 175.800 0.282 0.000 1.130 8 F CA -0.515 57.580 58.000 0.158 0.000 0.948 8 F CB 1.769 40.818 39.000 0.081 0.000 1.154 8 F HN 0.277 nan 8.300 nan 0.000 0.439 9 S N 2.064 117.966 115.700 0.337 0.000 2.545 9 S HA 0.566 5.084 4.470 0.081 0.000 0.275 9 S C 0.064 174.793 174.600 0.215 0.000 1.299 9 S CA -0.687 57.683 58.200 0.282 0.000 1.048 9 S CB 0.994 64.318 63.200 0.207 0.000 0.938 9 S HN 0.691 nan 8.310 nan 0.000 0.496 10 A N 3.561 126.448 122.820 0.112 0.000 2.457 10 A HA 0.341 4.710 4.320 0.081 0.000 0.298 10 A C 0.005 177.645 177.584 0.094 0.000 1.288 10 A CA -0.460 51.656 52.037 0.131 0.000 0.956 10 A CB -0.433 18.587 19.000 0.035 0.000 1.135 10 A HN 0.734 nan 8.150 nan 0.000 0.535 11 L N 3.739 125.027 121.223 0.108 0.000 2.559 11 L HA 0.167 4.556 4.340 0.081 0.000 0.274 11 L C -0.078 176.784 176.870 -0.013 0.000 1.205 11 L CA 0.618 55.488 54.840 0.051 0.000 0.907 11 L CB -0.128 41.961 42.059 0.051 0.000 1.153 11 L HN 0.602 nan 8.230 nan 0.000 0.490 12 L N 5.388 126.597 121.223 -0.024 0.000 2.418 12 L HA 0.462 4.851 4.340 0.081 0.000 0.265 12 L C -0.283 176.524 176.870 -0.105 0.000 1.143 12 L CA -0.510 54.288 54.840 -0.069 0.000 0.809 12 L CB 1.398 43.438 42.059 -0.032 0.000 1.124 12 L HN 0.351 nan 8.230 nan 0.000 0.456 13 V N 1.152 120.967 119.914 -0.164 0.000 2.555 13 V HA 0.278 4.447 4.120 0.081 0.000 0.302 13 V C -0.032 175.771 176.094 -0.486 0.000 1.038 13 V CA -0.553 61.534 62.300 -0.354 0.000 0.887 13 V CB 1.894 33.418 31.823 -0.498 0.000 0.991 13 V HN 0.772 nan 8.190 nan 0.000 0.434 14 S N 4.307 119.741 115.700 -0.443 0.000 2.489 14 S HA 0.676 5.195 4.470 0.081 0.000 0.277 14 S C -0.947 173.356 174.600 -0.495 0.000 1.230 14 S CA -0.258 57.758 58.200 -0.306 0.000 1.053 14 S CB -0.066 63.045 63.200 -0.149 0.000 0.955 14 S HN 0.356 nan 8.310 nan 0.000 0.488 15 F N 3.484 123.478 119.950 0.073 0.000 2.507 15 F HA 0.500 5.076 4.527 0.083 0.000 0.327 15 F C 0.976 176.845 175.800 0.115 0.000 1.068 15 F CA -1.038 57.002 58.000 0.067 0.000 0.965 15 F CB 1.215 40.250 39.000 0.057 0.000 1.192 15 F HN 0.473 nan 8.300 nan 0.000 0.476 16 N N 0.853 119.681 118.700 0.213 0.000 2.347 16 N HA 0.021 4.810 4.740 0.081 0.000 0.253 16 N C 1.176 176.559 175.510 -0.213 0.000 1.274 16 N CA -0.166 52.924 53.050 0.068 0.000 0.941 16 N CB 0.481 38.978 38.487 0.017 0.000 1.200 16 N HN 0.785 nan 8.380 nan 0.000 0.514 17 E N 0.195 120.037 120.200 -0.596 0.000 2.118 17 E HA -0.229 4.170 4.350 0.081 0.000 0.195 17 E C 0.251 176.591 176.600 -0.433 0.000 0.992 17 E CA 1.410 57.205 56.400 -1.008 0.000 0.804 17 E CB 0.042 29.324 29.700 -0.696 0.000 0.741 17 E HN 0.558 nan 8.360 nan 0.000 0.458 18 D N -1.536 118.730 120.400 -0.224 0.000 2.349 18 D HA 0.030 4.719 4.640 0.081 0.000 0.224 18 D C 1.250 177.497 176.300 -0.089 0.000 1.029 18 D CA 0.852 54.776 54.000 -0.127 0.000 0.879 18 D CB 0.304 41.057 40.800 -0.078 0.000 0.906 18 D HN 0.340 nan 8.370 nan 0.000 0.528 19 G N 0.018 108.776 108.800 -0.070 0.000 2.195 19 G HA2 -0.275 3.734 3.960 0.081 0.000 0.246 19 G HA3 -0.275 3.734 3.960 0.081 0.000 0.246 19 G C 0.548 175.508 174.900 0.100 0.000 0.984 19 G CA 0.417 45.489 45.100 -0.047 0.000 0.633 19 G HN 0.772 nan 8.290 nan 0.000 0.525 20 T N -0.280 114.336 114.554 0.105 0.000 2.860 20 T HA 0.619 5.018 4.350 0.081 0.000 0.299 20 T C 0.854 175.683 174.700 0.214 0.000 1.045 20 T CA -0.339 61.840 62.100 0.132 0.000 1.071 20 T CB 1.587 70.486 68.868 0.052 0.000 0.985 20 T HN 0.494 nan 8.240 nan 0.000 0.537 21 I N 2.590 123.240 120.570 0.134 0.000 2.648 21 I HA 0.088 4.307 4.170 0.081 0.000 0.284 21 I C 0.946 177.040 176.117 -0.039 0.000 1.153 21 I CA -0.194 61.094 61.300 -0.021 0.000 1.426 21 I CB 0.259 38.217 38.000 -0.070 0.000 1.381 21 I HN 0.650 nan 8.210 nan 0.000 0.571 22 N N 5.889 124.532 118.700 -0.094 0.000 2.558 22 N HA 0.019 4.808 4.740 0.081 0.000 0.233 22 N C 0.758 176.225 175.510 -0.071 0.000 1.038 22 N CA -0.016 53.006 53.050 -0.047 0.000 0.934 22 N CB 0.600 39.078 38.487 -0.014 0.000 1.175 22 N HN 0.654 nan 8.380 nan 0.000 0.512 23 E N 3.321 123.493 120.200 -0.047 0.000 2.058 23 E HA -0.249 4.150 4.350 0.081 0.000 0.194 23 E C 1.353 177.934 176.600 -0.032 0.000 0.997 23 E CA 1.183 57.558 56.400 -0.042 0.000 0.801 23 E CB 0.158 29.845 29.700 -0.021 0.000 0.746 23 E HN 0.603 nan 8.360 nan 0.000 0.450 24 K N -0.327 120.061 120.400 -0.020 0.000 2.032 24 K HA -0.140 4.229 4.320 0.081 0.000 0.209 24 K C 2.126 178.715 176.600 -0.018 0.000 1.048 24 K CA 1.563 57.842 56.287 -0.012 0.000 0.927 24 K CB -0.422 32.076 32.500 -0.003 0.000 0.712 24 K HN 0.240 nan 8.250 nan 0.000 0.441 25 G N 1.549 110.333 108.800 -0.026 0.000 2.418 25 G HA2 -0.246 3.763 3.960 0.081 0.000 0.217 25 G HA3 -0.246 3.763 3.960 0.081 0.000 0.217 25 G C 1.405 176.274 174.900 -0.052 0.000 1.158 25 G CA 0.766 45.845 45.100 -0.034 0.000 0.771 25 G HN 0.316 nan 8.290 nan 0.000 0.545 26 L N 0.707 121.883 121.223 -0.077 0.000 2.046 26 L HA 0.059 4.448 4.340 0.081 0.000 0.208 26 L C 2.836 179.682 176.870 -0.041 0.000 1.077 26 L CA 1.651 56.439 54.840 -0.086 0.000 0.747 26 L CB -0.579 41.408 42.059 -0.119 0.000 0.896 26 L HN 0.144 nan 8.230 nan 0.000 0.432 27 R N -0.912 119.572 120.500 -0.027 0.000 2.096 27 R HA -0.166 4.223 4.340 0.081 0.000 0.235 27 R C 2.245 178.547 176.300 0.004 0.000 1.127 27 R CA 1.760 57.855 56.100 -0.008 0.000 0.968 27 R CB -0.390 29.907 30.300 -0.006 0.000 0.861 27 R HN 0.568 nan 8.270 nan 0.000 0.440 28 Q N 0.315 120.116 119.800 0.002 0.000 2.124 28 Q HA -0.116 4.273 4.340 0.081 0.000 0.202 28 Q C 2.120 178.144 176.000 0.040 0.000 0.977 28 Q CA 1.205 57.019 55.803 0.018 0.000 0.850 28 Q CB -0.067 28.674 28.738 0.005 0.000 0.901 28 Q HN 0.391 nan 8.270 nan 0.000 0.429 29 I N 0.302 120.881 120.570 0.015 0.000 2.179 29 I HA -0.287 3.932 4.170 0.081 0.000 0.242 29 I C 2.089 178.251 176.117 0.076 0.000 1.088 29 I CA 1.115 62.436 61.300 0.035 0.000 1.357 29 I CB -0.213 37.783 38.000 -0.007 0.000 1.051 29 I HN 0.187 nan 8.210 nan 0.000 0.409 30 I N 0.166 120.761 120.570 0.041 0.000 2.179 30 I HA -0.280 3.939 4.170 0.081 0.000 0.242 30 I C 2.748 178.890 176.117 0.042 0.000 1.088 30 I CA 1.260 62.583 61.300 0.038 0.000 1.357 30 I CB -0.449 37.562 38.000 0.018 0.000 1.051 30 I HN 0.149 nan 8.210 nan 0.000 0.409 31 R N -0.155 120.372 120.500 0.045 0.000 2.091 31 R HA -0.239 4.150 4.340 0.081 0.000 0.238 31 R C 2.313 178.646 176.300 0.054 0.000 1.136 31 R CA 1.877 57.999 56.100 0.037 0.000 0.959 31 R CB -1.021 29.301 30.300 0.037 0.000 0.856 31 R HN 0.489 nan 8.270 nan 0.000 0.437 32 H N 1.211 120.283 119.070 0.003 0.000 2.352 32 H HA -0.042 4.562 4.556 0.081 0.000 0.299 32 H C 1.879 177.215 175.328 0.014 0.000 1.097 32 H CA 1.879 57.933 56.048 0.010 0.000 1.311 32 H CB -0.033 29.738 29.762 0.016 0.000 1.377 32 H HN 0.138 nan 8.280 nan 0.000 0.504 33 N N 0.036 118.772 118.700 0.059 0.000 2.084 33 N HA -0.128 4.660 4.740 0.081 0.000 0.190 33 N C 2.068 177.544 175.510 -0.057 0.000 1.030 33 N CA 1.644 54.696 53.050 0.004 0.000 0.849 33 N CB -0.021 38.503 38.487 0.062 0.000 1.012 33 N HN 0.433 nan 8.380 nan 0.000 0.423 34 I N 1.151 121.695 120.570 -0.044 0.000 2.233 34 I HA -0.201 4.018 4.170 0.081 0.000 0.243 34 I C 1.379 177.452 176.117 -0.073 0.000 1.093 34 I CA 1.102 62.367 61.300 -0.060 0.000 1.380 34 I CB -0.131 37.842 38.000 -0.045 0.000 1.067 34 I HN -0.036 nan 8.210 nan 0.000 0.413 35 D N 0.455 120.810 120.400 -0.074 0.000 2.183 35 D HA -0.062 4.627 4.640 0.081 0.000 0.205 35 D C 2.091 178.327 176.300 -0.107 0.000 0.962 35 D CA 0.919 54.875 54.000 -0.073 0.000 0.849 35 D CB 0.040 40.812 40.800 -0.046 0.000 0.978 35 D HN 0.216 nan 8.370 nan 0.000 0.488 36 K N -0.135 120.149 120.400 -0.194 0.000 2.306 36 K HA 0.218 4.587 4.320 0.081 0.000 0.200 36 K C 1.854 178.322 176.600 -0.219 0.000 1.083 36 K CA 0.209 56.355 56.287 -0.236 0.000 0.959 36 K CB -0.056 32.199 32.500 -0.408 0.000 0.994 36 K HN 0.077 nan 8.250 nan 0.000 0.492 37 M N 1.454 120.899 119.600 -0.259 0.000 2.476 37 M HA 0.033 4.562 4.480 0.081 0.000 0.262 37 M C -0.183 176.065 176.300 -0.087 0.000 1.079 37 M CA 0.712 55.935 55.300 -0.129 0.000 1.104 37 M CB -0.587 31.975 32.600 -0.062 0.000 1.409 37 M HN 0.036 nan 8.290 nan 0.000 0.467 38 K N 0.462 120.805 120.400 -0.095 0.000 3.035 38 K HA -0.115 4.254 4.320 0.081 0.000 0.262 38 K C -0.028 176.517 176.600 -0.092 0.000 1.024 38 K CA 0.489 56.728 56.287 -0.081 0.000 0.748 38 K CB -2.947 29.515 32.500 -0.065 0.000 1.247 38 K HN 0.488 nan 8.250 nan 0.000 0.482 39 V N -2.079 117.775 119.914 -0.100 0.000 3.096 39 V HA 0.087 4.256 4.120 0.081 0.000 0.306 39 V C 1.540 177.512 176.094 -0.204 0.000 1.088 39 V CA 0.054 62.271 62.300 -0.140 0.000 1.129 39 V CB 0.919 32.675 31.823 -0.112 0.000 1.014 39 V HN 0.161 nan 8.190 nan 0.000 0.486 40 D N 2.235 122.453 120.400 -0.304 0.000 2.234 40 D HA 0.251 4.940 4.640 0.081 0.000 0.205 40 D C 0.759 176.686 176.300 -0.622 0.000 0.962 40 D CA 1.746 55.526 54.000 -0.366 0.000 0.855 40 D CB 0.723 41.345 40.800 -0.296 0.000 0.951 40 D HN 0.991 nan 8.370 nan 0.000 0.500 41 G N -0.567 107.675 108.800 -0.930 0.000 2.488 41 G HA2 0.505 4.514 3.960 0.081 0.000 0.301 41 G HA3 0.505 4.514 3.960 0.081 0.000 0.301 41 G C -1.923 172.729 174.900 -0.412 0.000 1.339 41 G CA -0.758 43.841 45.100 -0.836 0.000 0.803 41 G HN 0.019 nan 8.290 nan 0.000 0.482 42 L N -0.097 121.137 121.223 0.018 0.000 2.362 42 L HA 0.512 4.901 4.340 0.081 0.000 0.271 42 L C -1.403 175.723 176.870 0.427 0.000 1.002 42 L CA -1.010 53.962 54.840 0.221 0.000 0.818 42 L CB 2.611 44.752 42.059 0.137 0.000 1.298 42 L HN 0.630 nan 8.230 nan 0.000 0.420 43 Y N 3.059 123.497 120.300 0.231 0.000 2.491 43 Y HA 0.512 5.109 4.550 0.080 0.000 0.334 43 Y C -0.636 175.321 175.900 0.095 0.000 0.969 43 Y CA -0.632 57.539 58.100 0.118 0.000 1.241 43 Y CB 1.020 39.474 38.460 -0.011 0.000 1.105 43 Y HN 0.194 nan 8.280 nan 0.000 0.503 44 V N 5.340 125.242 119.914 -0.019 0.000 2.472 44 V HA 0.567 4.736 4.120 0.081 0.000 0.290 44 V C 0.784 176.820 176.094 -0.096 0.000 1.037 44 V CA -0.013 62.304 62.300 0.029 0.000 0.908 44 V CB 1.034 33.009 31.823 0.255 0.000 0.985 44 V HN 1.014 nan 8.190 nan 0.000 0.454 45 G N 3.197 111.878 108.800 -0.198 0.000 2.132 45 G HA2 -0.122 3.887 3.960 0.081 0.000 0.234 45 G HA3 -0.122 3.887 3.960 0.081 0.000 0.234 45 G C 0.448 175.230 174.900 -0.198 0.000 0.989 45 G CA -0.002 44.917 45.100 -0.302 0.000 0.676 45 G HN 1.308 nan 8.290 nan 0.000 0.522 46 G N -0.549 108.213 108.800 -0.064 0.000 2.510 46 G HA2 0.557 4.566 3.960 0.081 0.000 0.280 46 G HA3 0.557 4.566 3.960 0.081 0.000 0.280 46 G C 1.279 176.310 174.900 0.219 0.000 1.386 46 G CA 0.891 46.101 45.100 0.183 0.000 1.047 46 G HN 0.609 nan 8.290 nan 0.000 0.527 47 S N -0.767 115.205 115.700 0.455 0.000 2.370 47 S HA -0.147 4.372 4.470 0.081 0.000 0.226 47 S C 2.535 177.228 174.600 0.155 0.000 1.033 47 S CA 1.937 60.399 58.200 0.436 0.000 1.011 47 S CB -0.460 63.010 63.200 0.449 0.000 0.852 47 S HN 0.619 nan 8.310 nan 0.000 0.457 48 T N 1.394 115.981 114.554 0.054 0.000 2.881 48 T HA -0.038 4.361 4.350 0.081 0.000 0.270 48 T C 1.808 176.288 174.700 -0.366 0.000 1.068 48 T CA 1.193 63.136 62.100 -0.262 0.000 1.131 48 T CB -0.520 68.321 68.868 -0.045 0.000 0.871 48 T HN 0.552 nan 8.240 nan 0.000 0.479 49 G N 0.440 109.150 108.800 -0.150 0.000 2.848 49 G HA2 0.074 4.083 3.960 0.081 0.000 0.208 49 G HA3 0.074 4.083 3.960 0.081 0.000 0.208 49 G C 0.312 175.178 174.900 -0.057 0.000 1.152 49 G CA 0.013 45.041 45.100 -0.120 0.000 0.789 49 G HN 0.593 nan 8.290 nan 0.000 0.531 50 E N -0.802 119.345 120.200 -0.089 0.000 2.971 50 E HA -0.267 4.132 4.350 0.081 0.000 0.278 50 E C 1.474 178.080 176.600 0.009 0.000 1.009 50 E CA 0.459 56.866 56.400 0.011 0.000 0.862 50 E CB -1.324 28.423 29.700 0.078 0.000 1.436 50 E HN 0.619 nan 8.360 nan 0.000 0.434 51 N N 0.251 118.892 118.700 -0.100 0.000 2.104 51 N HA -0.179 4.610 4.740 0.081 0.000 0.190 51 N C 1.317 176.635 175.510 -0.320 0.000 1.024 51 N CA 1.617 54.486 53.050 -0.303 0.000 0.853 51 N CB -0.161 37.974 38.487 -0.586 0.000 1.008 51 N HN 0.241 nan 8.380 nan 0.000 0.424 52 F N 0.591 120.580 119.950 0.065 0.000 2.771 52 F HA 0.146 4.663 4.527 -0.018 0.000 0.299 52 F C 1.968 177.804 175.800 0.059 0.000 1.177 52 F CA 0.442 58.501 58.000 0.097 0.000 1.450 52 F CB -0.094 38.988 39.000 0.137 0.000 1.114 52 F HN 0.019 nan 8.300 nan 0.000 0.587 53 M N -0.234 119.435 119.600 0.115 0.000 2.431 53 M HA 0.197 4.726 4.480 0.081 0.000 0.237 53 M C -0.041 176.246 176.300 -0.020 0.000 1.130 53 M CA 0.337 55.659 55.300 0.037 0.000 1.002 53 M CB 0.213 32.799 32.600 -0.024 0.000 1.524 53 M HN -0.041 nan 8.290 nan 0.000 0.482 54 L N -0.714 120.495 121.223 -0.022 0.000 2.313 54 L HA 0.502 4.891 4.340 0.081 0.000 0.268 54 L C 0.682 177.533 176.870 -0.031 0.000 1.010 54 L CA -0.920 53.898 54.840 -0.037 0.000 0.814 54 L CB 1.700 43.736 42.059 -0.039 0.000 1.304 54 L HN 0.074 nan 8.230 nan 0.000 0.441 55 S N -1.273 114.407 115.700 -0.033 0.000 2.632 55 S HA 0.151 4.670 4.470 0.081 0.000 0.267 55 S C 0.909 175.480 174.600 -0.048 0.000 1.276 55 S CA -0.335 57.845 58.200 -0.033 0.000 0.998 55 S CB 1.375 64.556 63.200 -0.031 0.000 0.953 55 S HN 0.635 nan 8.310 nan 0.000 0.547 56 T N 1.482 116.008 114.554 -0.045 0.000 2.720 56 T HA -0.103 4.296 4.350 0.081 0.000 0.268 56 T C 1.615 176.266 174.700 -0.082 0.000 1.037 56 T CA 1.624 63.690 62.100 -0.057 0.000 1.144 56 T CB -0.442 68.395 68.868 -0.050 0.000 0.864 56 T HN 0.643 nan 8.240 nan 0.000 0.444 57 E N 1.118 121.271 120.200 -0.078 0.000 2.106 57 E HA -0.096 4.303 4.350 0.081 0.000 0.192 57 E C 2.268 178.822 176.600 -0.077 0.000 0.984 57 E CA 0.955 57.301 56.400 -0.091 0.000 0.806 57 E CB -0.208 29.450 29.700 -0.070 0.000 0.750 57 E HN 0.631 nan 8.360 nan 0.000 0.458 58 E N 0.648 120.812 120.200 -0.059 0.000 2.077 58 E HA -0.155 4.244 4.350 0.081 0.000 0.193 58 E C 2.046 178.586 176.600 -0.101 0.000 0.989 58 E CA 0.967 57.338 56.400 -0.048 0.000 0.800 58 E CB 0.006 29.699 29.700 -0.012 0.000 0.746 58 E HN 0.157 nan 8.360 nan 0.000 0.452 59 K N 0.894 121.208 120.400 -0.142 0.000 2.057 59 K HA -0.145 4.224 4.320 0.081 0.000 0.207 59 K C 2.063 178.513 176.600 -0.251 0.000 1.049 59 K CA 1.161 57.281 56.287 -0.279 0.000 0.931 59 K CB -0.028 32.331 32.500 -0.235 0.000 0.714 59 K HN -0.028 nan 8.250 nan 0.000 0.440 60 K N 0.944 121.303 120.400 -0.068 0.000 2.057 60 K HA -0.193 4.176 4.320 0.081 0.000 0.207 60 K C 2.184 178.878 176.600 0.158 0.000 1.049 60 K CA 1.371 57.692 56.287 0.056 0.000 0.931 60 K CB -0.017 32.253 32.500 -0.383 0.000 0.714 60 K HN 0.221 nan 8.250 nan 0.000 0.440 61 E N 1.098 121.310 120.200 0.021 0.000 2.077 61 E HA -0.202 4.197 4.350 0.081 0.000 0.193 61 E C 1.932 178.552 176.600 0.034 0.000 0.989 61 E CA 1.098 57.524 56.400 0.044 0.000 0.800 61 E CB -0.011 29.688 29.700 -0.002 0.000 0.746 61 E HN 0.242 nan 8.360 nan 0.000 0.452 62 I N 0.178 120.704 120.570 -0.073 0.000 2.252 62 I HA -0.244 3.975 4.170 0.081 0.000 0.245 62 I C 1.897 178.003 176.117 -0.018 0.000 1.102 62 I CA 0.749 61.974 61.300 -0.125 0.000 1.385 62 I CB -0.204 37.634 38.000 -0.271 0.000 1.064 62 I HN 0.128 nan 8.210 nan 0.000 0.414 63 F N 0.758 120.757 119.950 0.081 0.000 2.134 63 F HA -0.190 4.383 4.527 0.078 0.000 0.299 63 F C 2.691 178.625 175.800 0.222 0.000 1.097 63 F CA 1.429 59.511 58.000 0.137 0.000 1.264 63 F CB -0.864 38.170 39.000 0.056 0.000 1.001 63 F HN -0.035 nan 8.300 nan 0.000 0.479 64 R N 0.717 121.450 120.500 0.389 0.000 2.073 64 R HA -0.156 4.233 4.340 0.081 0.000 0.234 64 R C 2.276 178.666 176.300 0.150 0.000 1.134 64 R CA 1.787 58.032 56.100 0.242 0.000 0.952 64 R CB -0.583 29.864 30.300 0.246 0.000 0.850 64 R HN 0.263 nan 8.270 nan 0.000 0.433 65 I N 0.895 121.536 120.570 0.118 0.000 2.163 65 I HA -0.269 3.950 4.170 0.081 0.000 0.243 65 I C 2.611 178.764 176.117 0.061 0.000 1.085 65 I CA 1.445 62.782 61.300 0.062 0.000 1.347 65 I CB -0.391 37.623 38.000 0.023 0.000 1.044 65 I HN 0.340 nan 8.210 nan 0.000 0.408 66 A N 0.591 123.474 122.820 0.104 0.000 1.902 66 A HA -0.254 4.115 4.320 0.081 0.000 0.217 66 A C 2.269 179.878 177.584 0.043 0.000 1.181 66 A CA 2.001 54.096 52.037 0.096 0.000 0.623 66 A CB -0.434 18.669 19.000 0.171 0.000 0.818 66 A HN 0.270 nan 8.150 nan 0.000 0.443 67 K N 0.475 120.900 120.400 0.042 0.000 2.097 67 K HA -0.154 4.215 4.320 0.081 0.000 0.205 67 K C 1.574 178.131 176.600 -0.072 0.000 1.050 67 K CA 1.949 58.163 56.287 -0.122 0.000 0.938 67 K CB -0.497 31.897 32.500 -0.177 0.000 0.718 67 K HN 0.431 nan 8.250 nan 0.000 0.442 68 D N -0.202 120.188 120.400 -0.017 0.000 2.144 68 D HA -0.164 4.525 4.640 0.081 0.000 0.200 68 D C 1.755 178.044 176.300 -0.019 0.000 0.978 68 D CA 1.185 55.176 54.000 -0.016 0.000 0.833 68 D CB -0.022 40.782 40.800 0.006 0.000 0.961 68 D HN 0.332 nan 8.370 nan 0.000 0.470 69 E N -0.289 119.903 120.200 -0.012 0.000 2.076 69 E HA 0.067 4.465 4.350 0.081 0.000 0.190 69 E C 1.792 178.376 176.600 -0.025 0.000 0.979 69 E CA 1.295 57.687 56.400 -0.013 0.000 0.807 69 E CB -0.427 29.270 29.700 -0.004 0.000 0.761 69 E HN 0.267 nan 8.360 nan 0.000 0.454 70 A N 0.231 123.028 122.820 -0.038 0.000 2.016 70 A HA 0.005 4.374 4.320 0.081 0.000 0.217 70 A C 1.022 178.566 177.584 -0.067 0.000 1.162 70 A CA 1.116 53.121 52.037 -0.053 0.000 0.662 70 A CB -0.203 18.758 19.000 -0.064 0.000 0.812 70 A HN 0.241 nan 8.150 nan 0.000 0.450 71 K N -1.681 118.674 120.400 -0.075 0.000 1.699 71 K HA -0.226 4.143 4.320 0.081 0.000 0.127 71 K C -0.424 176.121 176.600 -0.091 0.000 1.157 71 K CA 1.815 58.056 56.287 -0.076 0.000 0.341 71 K CB -1.289 31.179 32.500 -0.052 0.000 0.645 71 K HN 0.440 nan 8.250 nan 0.000 0.848 72 D N 0.742 121.100 120.400 -0.071 0.000 2.501 72 D HA 0.049 4.738 4.640 0.081 0.000 0.224 72 D C 1.327 177.592 176.300 -0.059 0.000 1.202 72 D CA 0.183 54.141 54.000 -0.069 0.000 0.829 72 D CB 0.574 41.340 40.800 -0.056 0.000 1.023 72 D HN 0.343 nan 8.370 nan 0.000 0.499 73 Q N 0.587 120.352 119.800 -0.059 0.000 2.167 73 Q HA -0.047 4.342 4.340 0.081 0.000 0.202 73 Q C 0.824 176.786 176.000 -0.064 0.000 0.970 73 Q CA 1.044 56.814 55.803 -0.054 0.000 0.855 73 Q CB 0.322 29.030 28.738 -0.051 0.000 0.911 73 Q HN 0.409 nan 8.270 nan 0.000 0.438 74 I N -4.120 116.404 120.570 -0.077 0.000 3.239 74 I HA 0.704 4.923 4.170 0.081 0.000 0.314 74 I C -0.708 175.362 176.117 -0.079 0.000 1.126 74 I CA -1.538 59.704 61.300 -0.096 0.000 0.973 74 I CB 1.536 39.458 38.000 -0.129 0.000 1.252 74 I HN -0.192 nan 8.210 nan 0.000 0.463 75 A N 2.714 125.486 122.820 -0.080 0.000 2.351 75 A HA 0.761 5.130 4.320 0.081 0.000 0.257 75 A C -0.565 177.073 177.584 0.090 0.000 1.087 75 A CA -0.215 51.849 52.037 0.045 0.000 0.798 75 A CB 0.276 19.400 19.000 0.206 0.000 1.033 75 A HN 0.654 nan 8.150 nan 0.000 0.488 76 L N 2.085 123.384 121.223 0.127 0.000 2.438 76 L HA 0.509 4.898 4.340 0.081 0.000 0.270 76 L C -0.972 176.065 176.870 0.279 0.000 0.972 76 L CA -0.122 54.807 54.840 0.148 0.000 0.831 76 L CB 1.832 43.778 42.059 -0.190 0.000 1.273 76 L HN 0.602 nan 8.230 nan 0.000 0.405 77 I N 2.412 123.168 120.570 0.311 0.000 2.474 77 I HA 0.616 4.835 4.170 0.081 0.000 0.294 77 I C -0.037 176.068 176.117 -0.019 0.000 1.005 77 I CA -0.523 60.849 61.300 0.120 0.000 1.113 77 I CB 2.201 40.194 38.000 -0.013 0.000 1.289 77 I HN 0.636 nan 8.210 nan 0.000 0.436 78 A N 5.890 128.583 122.820 -0.210 0.000 2.267 78 A HA 0.429 4.797 4.320 0.081 0.000 0.315 78 A C -0.513 176.863 177.584 -0.347 0.000 1.297 78 A CA -0.508 51.256 52.037 -0.455 0.000 0.865 78 A CB 0.957 19.273 19.000 -1.140 0.000 1.165 78 A HN 0.620 nan 8.150 nan 0.000 0.513 79 Q N 2.223 121.836 119.800 -0.312 0.000 2.295 79 Q HA 0.345 4.734 4.340 0.081 0.000 0.259 79 Q C 0.252 176.287 176.000 0.058 0.000 0.976 79 Q CA 0.206 55.901 55.803 -0.179 0.000 0.923 79 Q CB 1.273 29.854 28.738 -0.262 0.000 1.185 79 Q HN 1.063 nan 8.270 nan 0.000 0.410 80 V N 1.663 121.617 119.914 0.067 0.000 3.330 80 V HA 0.508 4.677 4.120 0.081 0.000 0.309 80 V C 0.707 176.871 176.094 0.117 0.000 1.481 80 V CA 0.117 62.466 62.300 0.082 0.000 1.068 80 V CB 0.349 32.153 31.823 -0.033 0.000 0.935 80 V HN 0.546 nan 8.190 nan 0.000 0.453 81 G N 0.434 109.375 108.800 0.236 0.000 2.594 81 G HA2 0.493 4.501 3.960 0.081 0.000 0.243 81 G HA3 0.493 4.501 3.960 0.081 0.000 0.243 81 G C -0.305 174.872 174.900 0.463 0.000 1.229 81 G CA 0.714 46.030 45.100 0.360 0.000 0.843 81 G HN 1.003 nan 8.290 nan 0.000 0.578 82 S N -1.192 114.764 115.700 0.426 0.000 2.643 82 S HA 0.187 4.706 4.470 0.081 0.000 0.266 82 S C 0.705 175.323 174.600 0.031 0.000 1.130 82 S CA 0.003 58.389 58.200 0.310 0.000 0.817 82 S CB 0.868 64.187 63.200 0.199 0.000 1.107 82 S HN 0.628 nan 8.310 nan 0.000 0.471 83 V N 1.979 121.753 119.914 -0.233 0.000 2.871 83 V HA 0.118 4.287 4.120 0.081 0.000 0.256 83 V C 1.124 177.203 176.094 -0.025 0.000 1.082 83 V CA 1.323 63.478 62.300 -0.241 0.000 1.105 83 V CB -0.846 30.789 31.823 -0.314 0.000 0.713 83 V HN 0.722 nan 8.190 nan 0.000 0.473 84 N N 1.338 120.042 118.700 0.008 0.000 2.469 84 N HA 0.084 4.872 4.740 0.081 0.000 0.239 84 N C 0.564 176.094 175.510 0.033 0.000 1.053 84 N CA -0.209 52.858 53.050 0.028 0.000 0.937 84 N CB 1.314 39.812 38.487 0.018 0.000 1.163 84 N HN 0.166 nan 8.380 nan 0.000 0.509 85 L N 5.030 126.270 121.223 0.029 0.000 2.141 85 L HA 0.020 4.408 4.340 0.081 0.000 0.209 85 L C 1.715 178.551 176.870 -0.056 0.000 1.094 85 L CA 1.725 56.553 54.840 -0.020 0.000 0.763 85 L CB -0.183 41.871 42.059 -0.008 0.000 0.908 85 L HN 0.486 nan 8.230 nan 0.000 0.437 86 K N -0.480 119.904 120.400 -0.027 0.000 2.097 86 K HA -0.209 4.160 4.320 0.081 0.000 0.205 86 K C 2.013 178.594 176.600 -0.032 0.000 1.050 86 K CA 1.518 57.786 56.287 -0.031 0.000 0.938 86 K CB -0.145 32.344 32.500 -0.018 0.000 0.718 86 K HN 0.500 nan 8.250 nan 0.000 0.442 87 E N 0.965 121.154 120.200 -0.018 0.000 2.072 87 E HA -0.177 4.222 4.350 0.081 0.000 0.191 87 E C 1.974 178.563 176.600 -0.017 0.000 0.985 87 E CA 0.950 57.343 56.400 -0.012 0.000 0.801 87 E CB -0.007 29.696 29.700 0.006 0.000 0.750 87 E HN 0.288 nan 8.360 nan 0.000 0.452 88 A N 0.586 123.386 122.820 -0.033 0.000 1.902 88 A HA -0.141 4.228 4.320 0.081 0.000 0.217 88 A C 2.395 179.919 177.584 -0.100 0.000 1.181 88 A CA 1.459 53.455 52.037 -0.068 0.000 0.623 88 A CB -0.655 18.253 19.000 -0.153 0.000 0.818 88 A HN 0.229 nan 8.150 nan 0.000 0.443 89 V N -0.020 119.828 119.914 -0.110 0.000 2.358 89 V HA -0.265 3.904 4.120 0.081 0.000 0.246 89 V C 2.530 178.588 176.094 -0.059 0.000 1.047 89 V CA 2.292 64.533 62.300 -0.099 0.000 1.035 89 V CB -0.691 31.076 31.823 -0.094 0.000 0.658 89 V HN 0.789 nan 8.190 nan 0.000 0.452 90 E N 0.140 120.316 120.200 -0.040 0.000 2.058 90 E HA -0.232 4.167 4.350 0.081 0.000 0.194 90 E C 2.221 178.824 176.600 0.003 0.000 0.997 90 E CA 1.596 57.984 56.400 -0.020 0.000 0.801 90 E CB -0.150 29.534 29.700 -0.026 0.000 0.746 90 E HN 0.572 nan 8.360 nan 0.000 0.450 91 L N 0.006 121.231 121.223 0.004 0.000 2.093 91 L HA -0.071 4.318 4.340 0.081 0.000 0.208 91 L C 2.662 179.493 176.870 -0.066 0.000 1.085 91 L CA 1.093 55.956 54.840 0.038 0.000 0.755 91 L CB -0.614 41.507 42.059 0.104 0.000 0.904 91 L HN 0.300 nan 8.230 nan 0.000 0.435 92 G N 0.128 108.870 108.800 -0.096 0.000 2.418 92 G HA2 -0.232 3.777 3.960 0.081 0.000 0.217 92 G HA3 -0.232 3.777 3.960 0.081 0.000 0.217 92 G C 1.687 176.519 174.900 -0.114 0.000 1.158 92 G CA 0.551 45.563 45.100 -0.146 0.000 0.771 92 G HN 0.302 nan 8.290 nan 0.000 0.545 93 K N -0.846 119.522 120.400 -0.053 0.000 2.057 93 K HA -0.097 4.272 4.320 0.081 0.000 0.207 93 K C 2.206 178.807 176.600 0.001 0.000 1.049 93 K CA 1.244 57.517 56.287 -0.024 0.000 0.931 93 K CB -0.326 32.174 32.500 0.001 0.000 0.714 93 K HN 0.381 nan 8.250 nan 0.000 0.440 94 Y N 1.364 121.600 120.300 -0.106 0.000 2.163 94 Y HA -0.184 4.416 4.550 0.084 0.000 0.288 94 Y C 2.227 178.038 175.900 -0.147 0.000 1.136 94 Y CA 1.295 59.342 58.100 -0.089 0.000 1.147 94 Y CB -0.419 38.010 38.460 -0.051 0.000 0.987 94 Y HN 0.032 nan 8.280 nan 0.000 0.509 95 A N -0.936 121.693 122.820 -0.318 0.000 1.933 95 A HA -0.167 4.202 4.320 0.081 0.000 0.218 95 A C 2.207 179.662 177.584 -0.214 0.000 1.175 95 A CA 2.185 53.893 52.037 -0.550 0.000 0.628 95 A CB -1.253 17.092 19.000 -1.091 0.000 0.814 95 A HN 0.506 nan 8.150 nan 0.000 0.444 96 T N -0.008 114.446 114.554 -0.166 0.000 2.777 96 T HA -0.129 4.270 4.350 0.081 0.000 0.266 96 T C 1.733 176.386 174.700 -0.079 0.000 1.040 96 T CA 1.639 63.688 62.100 -0.086 0.000 1.141 96 T CB -0.253 68.572 68.868 -0.073 0.000 0.868 96 T HN 0.668 nan 8.240 nan 0.000 0.444 97 E N 0.565 120.700 120.200 -0.109 0.000 2.110 97 E HA -0.084 4.315 4.350 0.081 0.000 0.193 97 E C 1.797 178.312 176.600 -0.140 0.000 0.988 97 E CA 0.741 57.075 56.400 -0.110 0.000 0.804 97 E CB -0.161 29.475 29.700 -0.107 0.000 0.745 97 E HN 0.223 nan 8.360 nan 0.000 0.458 98 L N -0.857 120.247 121.223 -0.199 0.000 2.376 98 L HA 0.050 4.438 4.340 0.081 0.000 0.219 98 L C 1.625 178.435 176.870 -0.100 0.000 1.133 98 L CA 1.577 56.320 54.840 -0.161 0.000 0.816 98 L CB -0.443 41.529 42.059 -0.144 0.000 0.933 98 L HN 0.315 nan 8.230 nan 0.000 0.449 99 G N -3.107 105.655 108.800 -0.063 0.000 2.148 99 G HA2 -0.295 3.713 3.960 0.081 0.000 0.203 99 G HA3 -0.295 3.713 3.960 0.081 0.000 0.203 99 G C 0.091 174.930 174.900 -0.102 0.000 0.993 99 G CA -0.498 44.552 45.100 -0.084 0.000 0.661 99 G HN 0.180 nan 8.290 nan 0.000 0.518 100 Y N 1.510 121.729 120.300 -0.135 0.000 2.702 100 Y HA 0.147 4.751 4.550 0.089 0.000 0.336 100 Y C 1.804 177.656 175.900 -0.080 0.000 1.235 100 Y CA 0.883 58.912 58.100 -0.118 0.000 1.492 100 Y CB 0.550 38.892 38.460 -0.197 0.000 1.308 100 Y HN 0.159 nan 8.280 nan 0.000 0.589 101 D N 0.815 121.254 120.400 0.064 0.000 2.183 101 D HA -0.074 4.615 4.640 0.081 0.000 0.203 101 D C 0.130 176.460 176.300 0.051 0.000 0.969 101 D CA 1.103 55.133 54.000 0.050 0.000 0.842 101 D CB 0.245 41.087 40.800 0.069 0.000 0.957 101 D HN 0.350 nan 8.370 nan 0.000 0.484 102 C N -0.005 119.328 119.300 0.054 0.000 3.285 102 C HA 0.472 4.981 4.460 0.081 0.000 0.325 102 C C -1.342 173.629 174.990 -0.031 0.000 1.304 102 C CA -0.928 58.097 59.018 0.012 0.000 1.319 102 C CB 0.548 28.290 27.740 0.004 0.000 1.640 102 C HN 0.040 nan 8.230 nan 0.000 0.477 103 L N 2.591 123.785 121.223 -0.047 0.000 2.358 103 L HA 0.804 5.192 4.340 0.081 0.000 0.268 103 L C 0.211 177.064 176.870 -0.029 0.000 1.032 103 L CA -0.068 54.722 54.840 -0.084 0.000 0.805 103 L CB 1.725 43.738 42.059 -0.077 0.000 1.253 103 L HN 0.716 nan 8.230 nan 0.000 0.452 104 S N 0.192 115.882 115.700 -0.017 0.000 2.564 104 S HA 0.888 5.407 4.470 0.081 0.000 0.274 104 S C -1.574 173.160 174.600 0.223 0.000 1.124 104 S CA -0.376 57.895 58.200 0.118 0.000 0.869 104 S CB 1.990 65.273 63.200 0.138 0.000 1.105 104 S HN 0.756 nan 8.310 nan 0.000 0.472 105 A N 2.174 125.250 122.820 0.426 0.000 2.465 105 A HA 0.631 5.000 4.320 0.081 0.000 0.292 105 A C -0.285 177.679 177.584 0.633 0.000 1.041 105 A CA -0.497 51.829 52.037 0.482 0.000 0.718 105 A CB 0.803 20.002 19.000 0.331 0.000 1.266 105 A HN 1.682 nan 8.150 nan 0.000 0.403 106 V N 1.200 121.462 119.914 0.580 0.000 2.872 106 V HA 0.502 4.671 4.120 0.081 0.000 0.307 106 V C 0.806 177.057 176.094 0.262 0.000 1.072 106 V CA 0.376 62.874 62.300 0.331 0.000 1.148 106 V CB 0.125 32.062 31.823 0.190 0.000 0.954 106 V HN 1.420 nan 8.190 nan 0.000 0.490 107 T N 2.735 117.372 114.554 0.139 0.000 2.946 107 T HA 0.256 4.655 4.350 0.081 0.000 0.311 107 T C -2.024 172.577 174.700 -0.165 0.000 1.063 107 T CA -0.871 61.207 62.100 -0.036 0.000 1.139 107 T CB 0.376 69.263 68.868 0.032 0.000 0.994 107 T HN 0.903 nan 8.240 nan 0.000 0.547 108 P HA 0.190 nan 4.420 nan 0.000 0.265 108 P C -0.582 176.738 177.300 0.034 0.000 1.193 108 P CA -0.225 62.535 63.100 -0.567 0.000 0.765 108 P CB 0.166 31.058 31.700 -1.348 0.000 0.823 109 F N 1.538 121.546 119.950 0.096 0.000 2.790 109 F HA 0.558 5.125 4.527 0.066 0.000 0.386 109 F C 1.420 177.350 175.800 0.215 0.000 1.206 109 F CA -1.278 56.794 58.000 0.119 0.000 1.109 109 F CB -0.305 38.661 39.000 -0.057 0.000 1.469 109 F HN 0.426 nan 8.300 nan 0.000 0.513 110 Y N -0.947 119.451 120.300 0.162 0.000 2.765 110 Y HA -0.385 4.241 4.550 0.126 0.000 0.475 110 Y C -0.324 175.408 175.900 -0.280 0.000 1.140 110 Y CA 1.317 59.345 58.100 -0.120 0.000 2.801 110 Y CB -1.847 36.423 38.460 -0.317 0.000 1.100 110 Y HN 0.553 nan 8.280 nan 0.000 0.598 111 Y N 3.019 123.233 120.300 -0.143 0.000 2.357 111 Y HA 0.293 4.891 4.550 0.079 0.000 0.340 111 Y C 0.682 176.230 175.900 -0.585 0.000 1.260 111 Y CA -0.064 57.728 58.100 -0.513 0.000 1.425 111 Y CB 0.314 38.255 38.460 -0.864 0.000 1.326 111 Y HN -0.020 nan 8.280 nan 0.000 0.580 112 K N 3.759 123.974 120.400 -0.308 0.000 2.142 112 K HA 0.159 4.528 4.320 0.081 0.000 0.250 112 K C -1.183 175.282 176.600 -0.224 0.000 1.148 112 K CA -0.129 56.036 56.287 -0.203 0.000 1.040 112 K CB -0.944 31.480 32.500 -0.127 0.000 1.569 112 K HN 0.381 nan 8.250 nan 0.000 0.361 113 F N 0.901 120.852 119.950 0.001 0.000 2.471 113 F HA -0.011 4.551 4.527 0.058 0.000 0.353 113 F C 1.720 177.505 175.800 -0.024 0.000 1.113 113 F CA -0.084 57.896 58.000 -0.033 0.000 1.262 113 F CB 0.344 39.294 39.000 -0.084 0.000 1.146 113 F HN 0.265 nan 8.300 nan 0.000 0.578 114 S N 3.142 118.941 115.700 0.164 0.000 2.608 114 S HA 0.113 4.632 4.470 0.081 0.000 0.261 114 S C 0.909 175.580 174.600 0.118 0.000 1.314 114 S CA -0.606 57.664 58.200 0.117 0.000 0.992 114 S CB 0.343 63.591 63.200 0.080 0.000 0.935 114 S HN 0.610 nan 8.310 nan 0.000 0.564 115 F N 2.519 122.489 119.950 0.034 0.000 2.102 115 F HA 0.131 4.708 4.527 0.083 0.000 0.298 115 F C -1.164 174.657 175.800 0.035 0.000 1.105 115 F CA 0.952 58.963 58.000 0.018 0.000 1.239 115 F CB -1.678 37.318 39.000 -0.008 0.000 0.991 115 F HN 0.447 nan 8.300 nan 0.000 0.474 116 P HA -0.201 nan 4.420 nan 0.000 0.216 116 P C 1.235 178.431 177.300 -0.174 0.000 1.150 116 P CA 2.240 65.238 63.100 -0.170 0.000 0.843 116 P CB -0.096 31.601 31.700 -0.005 0.000 0.787 117 E N -0.896 119.244 120.200 -0.100 0.000 2.072 117 E HA -0.118 4.281 4.350 0.081 0.000 0.191 117 E C 2.009 178.518 176.600 -0.153 0.000 0.985 117 E CA 0.796 57.163 56.400 -0.055 0.000 0.801 117 E CB -0.507 29.233 29.700 0.066 0.000 0.750 117 E HN 0.245 nan 8.360 nan 0.000 0.452 118 I N 1.216 121.635 120.570 -0.252 0.000 2.179 118 I HA -0.290 3.929 4.170 0.081 0.000 0.242 118 I C 2.564 178.561 176.117 -0.201 0.000 1.088 118 I CA 1.153 62.270 61.300 -0.305 0.000 1.357 118 I CB -0.183 37.686 38.000 -0.218 0.000 1.051 118 I HN 0.015 nan 8.210 nan 0.000 0.409 119 K N 0.404 120.538 120.400 -0.443 0.000 2.057 119 K HA -0.295 4.074 4.320 0.081 0.000 0.207 119 K C 2.276 178.861 176.600 -0.025 0.000 1.049 119 K CA 1.829 57.967 56.287 -0.248 0.000 0.931 119 K CB -0.223 31.992 32.500 -0.474 0.000 0.714 119 K HN 0.334 nan 8.250 nan 0.000 0.440 120 H N -0.810 118.194 119.070 -0.111 0.000 2.421 120 H HA -0.189 4.414 4.556 0.079 0.000 0.298 120 H C 1.861 177.173 175.328 -0.027 0.000 1.087 120 H CA 2.092 58.108 56.048 -0.053 0.000 1.330 120 H CB -0.277 29.447 29.762 -0.063 0.000 1.388 120 H HN 0.398 nan 8.280 nan 0.000 0.526 121 Y N -0.148 120.007 120.300 -0.242 0.000 2.114 121 Y HA -0.294 4.295 4.550 0.066 0.000 0.284 121 Y C 1.584 177.277 175.900 -0.346 0.000 1.143 121 Y CA 1.903 59.786 58.100 -0.361 0.000 1.135 121 Y CB -0.779 37.400 38.460 -0.469 0.000 0.980 121 Y HN 0.219 nan 8.280 nan 0.000 0.499 122 Y N 0.889 121.192 120.300 0.006 0.000 2.145 122 Y HA -0.216 4.388 4.550 0.090 0.000 0.286 122 Y C 2.366 178.185 175.900 -0.136 0.000 1.145 122 Y CA 1.753 59.806 58.100 -0.078 0.000 1.148 122 Y CB -0.733 37.758 38.460 0.050 0.000 0.981 122 Y HN 0.187 nan 8.280 nan 0.000 0.507 123 D N -0.962 119.448 120.400 0.017 0.000 2.178 123 D HA -0.137 4.552 4.640 0.081 0.000 0.201 123 D C 2.057 178.266 176.300 -0.152 0.000 0.980 123 D CA 1.789 55.759 54.000 -0.050 0.000 0.842 123 D CB -0.511 40.262 40.800 -0.044 0.000 0.948 123 D HN 0.311 nan 8.370 nan 0.000 0.472 124 T N 0.916 115.290 114.554 -0.301 0.000 2.737 124 T HA -0.034 4.365 4.350 0.081 0.000 0.265 124 T C 2.262 176.829 174.700 -0.220 0.000 1.038 124 T CA 0.452 62.367 62.100 -0.308 0.000 1.144 124 T CB -0.141 68.464 68.868 -0.438 0.000 0.866 124 T HN 0.140 nan 8.240 nan 0.000 0.434 125 I N 0.686 121.099 120.570 -0.261 0.000 2.163 125 I HA -0.161 4.058 4.170 0.081 0.000 0.243 125 I C 2.240 178.286 176.117 -0.118 0.000 1.085 125 I CA 1.368 62.539 61.300 -0.215 0.000 1.347 125 I CB -0.424 37.404 38.000 -0.286 0.000 1.044 125 I HN 0.209 nan 8.210 nan 0.000 0.408 126 I N 0.668 121.193 120.570 -0.075 0.000 2.142 126 I HA -0.305 3.914 4.170 0.081 0.000 0.240 126 I C 2.801 178.892 176.117 -0.042 0.000 1.078 126 I CA 1.499 62.779 61.300 -0.035 0.000 1.343 126 I CB -0.547 37.455 38.000 0.003 0.000 1.046 126 I HN 0.190 nan 8.210 nan 0.000 0.405 127 A N 0.284 123.072 122.820 -0.054 0.000 1.902 127 A HA -0.188 4.181 4.320 0.081 0.000 0.217 127 A C 2.196 179.752 177.584 -0.046 0.000 1.181 127 A CA 1.537 53.547 52.037 -0.044 0.000 0.623 127 A CB -0.420 18.551 19.000 -0.049 0.000 0.818 127 A HN 0.370 nan 8.150 nan 0.000 0.443 128 E N -0.527 119.634 120.200 -0.064 0.000 2.274 128 E HA -0.091 4.308 4.350 0.081 0.000 0.194 128 E C 2.026 178.597 176.600 -0.049 0.000 0.996 128 E CA 1.621 57.987 56.400 -0.056 0.000 0.840 128 E CB -0.344 29.313 29.700 -0.071 0.000 0.772 128 E HN 0.859 nan 8.360 nan 0.000 0.491 129 T N -4.106 110.417 114.554 -0.053 0.000 3.000 129 T HA 0.296 4.695 4.350 0.081 0.000 0.248 129 T C 1.626 176.305 174.700 -0.036 0.000 1.034 129 T CA 0.759 62.830 62.100 -0.047 0.000 1.060 129 T CB 0.586 69.417 68.868 -0.061 0.000 0.983 129 T HN 0.178 nan 8.240 nan 0.000 0.482 130 G N 0.950 109.732 108.800 -0.030 0.000 2.179 130 G HA2 -0.235 3.774 3.960 0.081 0.000 0.260 130 G HA3 -0.235 3.774 3.960 0.081 0.000 0.260 130 G C 0.191 175.081 174.900 -0.016 0.000 0.977 130 G CA 0.231 45.320 45.100 -0.020 0.000 0.641 130 G HN 0.758 nan 8.290 nan 0.000 0.533 131 S N 0.516 116.203 115.700 -0.022 0.000 2.654 131 S HA 0.604 5.123 4.470 0.081 0.000 0.283 131 S C 0.485 175.083 174.600 -0.003 0.000 1.180 131 S CA -0.761 57.429 58.200 -0.017 0.000 1.021 131 S CB 0.916 64.097 63.200 -0.033 0.000 1.018 131 S HN 0.403 nan 8.310 nan 0.000 0.532 132 N N 1.001 119.705 118.700 0.007 0.000 2.399 132 N HA 0.398 5.187 4.740 0.081 0.000 0.250 132 N C -0.477 175.050 175.510 0.030 0.000 1.272 132 N CA -0.116 52.948 53.050 0.023 0.000 0.928 132 N CB 0.366 38.869 38.487 0.027 0.000 1.158 132 N HN 0.463 nan 8.380 nan 0.000 0.463 133 M N 0.967 120.600 119.600 0.055 0.000 2.386 133 M HA 0.513 5.042 4.480 0.081 0.000 0.293 133 M C -1.840 174.521 176.300 0.101 0.000 1.120 133 M CA -0.276 55.071 55.300 0.079 0.000 0.909 133 M CB 1.378 34.043 32.600 0.108 0.000 1.661 133 M HN 0.403 nan 8.290 nan 0.000 0.452 134 I N 4.715 125.349 120.570 0.107 0.000 2.355 134 I HA 0.396 4.615 4.170 0.081 0.000 0.288 134 I C -0.631 175.612 176.117 0.209 0.000 0.999 134 I CA -1.064 60.320 61.300 0.139 0.000 1.163 134 I CB 1.703 39.682 38.000 -0.035 0.000 1.316 134 I HN 0.420 nan 8.210 nan 0.000 0.454 135 V N 6.756 126.792 119.914 0.203 0.000 2.585 135 V HA -0.087 4.082 4.120 0.081 0.000 0.296 135 V C -0.398 175.945 176.094 0.414 0.000 1.035 135 V CA 0.131 62.543 62.300 0.187 0.000 1.084 135 V CB 0.412 32.290 31.823 0.091 0.000 0.953 135 V HN 0.432 nan 8.190 nan 0.000 0.483 136 Y N 4.919 125.414 120.300 0.324 0.000 2.417 136 Y HA 0.502 5.100 4.550 0.080 0.000 0.336 136 Y C 0.202 176.241 175.900 0.231 0.000 0.961 136 Y CA -1.159 57.102 58.100 0.268 0.000 1.215 136 Y CB 1.267 39.913 38.460 0.311 0.000 1.120 136 Y HN 0.569 nan 8.280 nan 0.000 0.499 137 S N 7.730 123.650 115.700 0.366 0.000 2.422 137 S HA 0.595 5.114 4.470 0.081 0.000 0.308 137 S C -0.683 173.892 174.600 -0.042 0.000 1.097 137 S CA -0.613 57.658 58.200 0.118 0.000 1.099 137 S CB -0.129 63.201 63.200 0.216 0.000 0.976 137 S HN 0.741 nan 8.310 nan 0.000 0.471 138 I N 7.573 128.023 120.570 -0.201 0.000 2.796 138 I HA 0.391 4.610 4.170 0.081 0.000 0.277 138 I C -2.239 173.805 176.117 -0.122 0.000 1.331 138 I CA -2.195 58.995 61.300 -0.183 0.000 0.983 138 I CB 1.692 39.514 38.000 -0.296 0.000 1.410 138 I HN 0.446 nan 8.210 nan 0.000 0.561 139 P HA -0.195 nan 4.420 nan 0.000 0.218 139 P C 1.387 178.707 177.300 0.033 0.000 1.148 139 P CA 1.212 64.307 63.100 -0.008 0.000 0.822 139 P CB -0.015 31.700 31.700 0.024 0.000 0.784 140 F N 0.100 120.021 119.950 -0.047 0.000 2.216 140 F HA -0.116 4.462 4.527 0.086 0.000 0.300 140 F C 1.873 177.634 175.800 -0.065 0.000 1.085 140 F CA 1.435 59.423 58.000 -0.020 0.000 1.326 140 F CB -0.512 38.515 39.000 0.044 0.000 1.027 140 F HN -0.226 nan 8.300 nan 0.000 0.497 141 L N -1.144 119.962 121.223 -0.195 0.000 2.316 141 L HA -0.001 4.388 4.340 0.081 0.000 0.207 141 L C 2.389 179.061 176.870 -0.330 0.000 1.070 141 L CA 1.234 55.875 54.840 -0.332 0.000 0.820 141 L CB -0.896 40.991 42.059 -0.287 0.000 0.992 141 L HN 0.178 nan 8.230 nan 0.000 0.466 142 T N -3.728 110.664 114.554 -0.271 0.000 3.035 142 T HA 0.131 4.530 4.350 0.081 0.000 0.259 142 T C 1.578 176.213 174.700 -0.108 0.000 1.078 142 T CA 0.744 62.721 62.100 -0.204 0.000 1.132 142 T CB 0.380 69.156 68.868 -0.154 0.000 0.900 142 T HN 0.411 nan 8.240 nan 0.000 0.480 143 G N 0.771 109.510 108.800 -0.102 0.000 2.162 143 G HA2 -0.221 3.788 3.960 0.081 0.000 0.260 143 G HA3 -0.221 3.788 3.960 0.081 0.000 0.260 143 G C 0.064 174.950 174.900 -0.024 0.000 0.976 143 G CA 0.068 45.130 45.100 -0.063 0.000 0.655 143 G HN 0.764 nan 8.290 nan 0.000 0.533 144 V N 1.876 121.781 119.914 -0.014 0.000 2.385 144 V HA 0.408 4.577 4.120 0.081 0.000 0.269 144 V C -0.011 176.092 176.094 0.016 0.000 1.043 144 V CA -0.825 61.483 62.300 0.013 0.000 0.906 144 V CB 1.371 33.211 31.823 0.027 0.000 0.995 144 V HN 0.340 nan 8.190 nan 0.000 0.467 145 N N 6.044 124.760 118.700 0.026 0.000 2.443 145 N HA 0.536 5.325 4.740 0.081 0.000 0.269 145 N C -0.870 174.656 175.510 0.028 0.000 0.985 145 N CA -0.346 52.726 53.050 0.037 0.000 0.921 145 N CB 2.084 40.597 38.487 0.043 0.000 1.195 145 N HN 0.547 nan 8.380 nan 0.000 0.492 146 M N 1.115 120.729 119.600 0.024 0.000 2.336 146 M HA 0.393 4.922 4.480 0.081 0.000 0.342 146 M C 0.913 177.245 176.300 0.053 0.000 1.128 146 M CA -0.727 54.528 55.300 -0.075 0.000 1.016 146 M CB 1.952 34.341 32.600 -0.352 0.000 1.665 146 M HN 0.414 nan 8.290 nan 0.000 0.445 147 G N 0.957 109.750 108.800 -0.012 0.000 2.537 147 G HA2 0.403 4.412 3.960 0.081 0.000 0.297 147 G HA3 0.403 4.412 3.960 0.081 0.000 0.297 147 G C 0.497 175.483 174.900 0.143 0.000 1.310 147 G CA -0.594 44.546 45.100 0.067 0.000 1.027 147 G HN 0.747 nan 8.290 nan 0.000 0.505 148 I N -0.626 120.011 120.570 0.113 0.000 2.286 148 I HA -0.117 4.102 4.170 0.081 0.000 0.248 148 I C 2.416 178.601 176.117 0.114 0.000 1.115 148 I CA 1.542 62.930 61.300 0.147 0.000 1.392 148 I CB -0.067 37.956 38.000 0.038 0.000 1.065 148 I HN 0.704 nan 8.210 nan 0.000 0.418 149 E N -0.066 120.134 120.200 -0.001 0.000 2.106 149 E HA -0.259 4.140 4.350 0.081 0.000 0.192 149 E C 2.083 178.561 176.600 -0.203 0.000 0.984 149 E CA 1.274 57.641 56.400 -0.056 0.000 0.806 149 E CB -0.049 29.602 29.700 -0.081 0.000 0.750 149 E HN 0.650 nan 8.360 nan 0.000 0.458 150 Q N -0.710 118.862 119.800 -0.379 0.000 2.079 150 Q HA -0.139 4.250 4.340 0.081 0.000 0.200 150 Q C 2.085 177.768 176.000 -0.527 0.000 0.974 150 Q CA 1.459 56.771 55.803 -0.819 0.000 0.840 150 Q CB -0.174 27.974 28.738 -0.983 0.000 0.898 150 Q HN 0.268 nan 8.270 nan 0.000 0.430 151 F N 0.194 119.924 119.950 -0.367 0.000 2.134 151 F HA -0.141 4.435 4.527 0.082 0.000 0.299 151 F C 2.345 177.616 175.800 -0.882 0.000 1.097 151 F CA 1.347 58.972 58.000 -0.625 0.000 1.264 151 F CB -0.823 37.819 39.000 -0.597 0.000 1.001 151 F HN 0.155 nan 8.300 nan 0.000 0.479 152 G N -0.453 108.114 108.800 -0.387 0.000 2.440 152 G HA2 -0.239 3.770 3.960 0.081 0.000 0.218 152 G HA3 -0.239 3.770 3.960 0.081 0.000 0.218 152 G C 1.677 176.473 174.900 -0.173 0.000 1.154 152 G CA 0.866 45.767 45.100 -0.333 0.000 0.767 152 G HN 0.232 nan 8.290 nan 0.000 0.552 153 E N 0.292 120.438 120.200 -0.090 0.000 2.077 153 E HA -0.047 4.351 4.350 0.081 0.000 0.193 153 E C 2.738 179.404 176.600 0.110 0.000 0.989 153 E CA 0.523 56.967 56.400 0.073 0.000 0.800 153 E CB -0.273 29.558 29.700 0.219 0.000 0.746 153 E HN 0.457 nan 8.360 nan 0.000 0.452 154 L N -0.031 121.228 121.223 0.061 0.000 2.046 154 L HA -0.188 4.201 4.340 0.081 0.000 0.208 154 L C 2.262 179.204 176.870 0.120 0.000 1.077 154 L CA 0.986 55.858 54.840 0.052 0.000 0.747 154 L CB -0.504 41.508 42.059 -0.078 0.000 0.896 154 L HN 0.142 nan 8.230 nan 0.000 0.432 155 Y N 0.316 120.542 120.300 -0.124 0.000 2.632 155 Y HA -0.081 4.517 4.550 0.080 0.000 0.301 155 Y C 2.241 178.104 175.900 -0.062 0.000 1.172 155 Y CA -0.016 57.973 58.100 -0.185 0.000 1.328 155 Y CB -0.939 37.119 38.460 -0.670 0.000 1.016 155 Y HN 0.173 nan 8.280 nan 0.000 0.529 156 K N 0.072 120.545 120.400 0.121 0.000 2.209 156 K HA -0.125 4.243 4.320 0.081 0.000 0.204 156 K C 0.796 177.465 176.600 0.115 0.000 1.048 156 K CA 0.532 56.886 56.287 0.111 0.000 0.940 156 K CB -0.049 32.507 32.500 0.094 0.000 0.729 156 K HN 0.052 nan 8.250 nan 0.000 0.451 157 N N 1.396 120.171 118.700 0.125 0.000 2.401 157 N HA 0.026 4.815 4.740 0.081 0.000 0.255 157 N C -1.993 173.590 175.510 0.122 0.000 1.110 157 N CA -1.845 51.269 53.050 0.108 0.000 0.949 157 N CB 1.272 39.819 38.487 0.099 0.000 1.110 157 N HN -0.100 nan 8.380 nan 0.000 0.490 158 P HA -0.086 nan 4.420 nan 0.000 0.225 158 P C 0.311 177.644 177.300 0.055 0.000 1.148 158 P CA 1.142 64.292 63.100 0.083 0.000 0.779 158 P CB 0.398 32.133 31.700 0.058 0.000 0.780 159 K N -0.517 119.917 120.400 0.057 0.000 2.444 159 K HA 0.121 4.490 4.320 0.081 0.000 0.193 159 K C 0.299 176.936 176.600 0.060 0.000 1.024 159 K CA 0.057 56.370 56.287 0.043 0.000 1.077 159 K CB 0.218 32.740 32.500 0.035 0.000 0.833 159 K HN 0.023 nan 8.250 nan 0.000 0.517 160 V N 2.749 122.720 119.914 0.095 0.000 2.389 160 V HA 0.052 4.221 4.120 0.081 0.000 0.264 160 V C 1.139 177.283 176.094 0.083 0.000 1.049 160 V CA 0.107 62.481 62.300 0.125 0.000 0.932 160 V CB 0.875 32.823 31.823 0.208 0.000 1.011 160 V HN 0.234 nan 8.190 nan 0.000 0.475 161 L N 4.186 125.451 121.223 0.070 0.000 2.477 161 L HA 0.480 4.869 4.340 0.081 0.000 0.220 161 L C 1.164 178.037 176.870 0.004 0.000 1.106 161 L CA 0.834 55.670 54.840 -0.007 0.000 0.851 161 L CB -0.051 42.059 42.059 0.084 0.000 0.994 161 L HN 0.851 nan 8.230 nan 0.000 0.462 162 G N -0.680 108.219 108.800 0.164 0.000 2.344 162 G HA2 0.293 4.302 3.960 0.081 0.000 0.282 162 G HA3 0.293 4.302 3.960 0.081 0.000 0.282 162 G C -2.049 173.148 174.900 0.495 0.000 1.281 162 G CA -0.032 45.223 45.100 0.259 0.000 0.877 162 G HN -0.257 nan 8.290 nan 0.000 0.494 163 V N 0.026 120.262 119.914 0.537 0.000 2.888 163 V HA 0.766 4.935 4.120 0.081 0.000 0.309 163 V C -0.658 175.770 176.094 0.557 0.000 1.114 163 V CA -0.797 61.818 62.300 0.526 0.000 0.940 163 V CB 1.848 33.972 31.823 0.502 0.000 1.021 163 V HN 0.946 nan 8.190 nan 0.000 0.426 164 K N 5.815 126.465 120.400 0.416 0.000 2.250 164 K HA 0.301 4.669 4.320 0.081 0.000 0.285 164 K C -1.376 175.434 176.600 0.350 0.000 1.097 164 K CA -0.355 56.093 56.287 0.268 0.000 0.913 164 K CB 0.350 32.747 32.500 -0.171 0.000 1.179 164 K HN 0.595 nan 8.250 nan 0.000 0.462 165 F N 4.246 124.296 119.950 0.167 0.000 2.391 165 F HA 0.130 4.708 4.527 0.085 0.000 0.359 165 F C 0.982 176.831 175.800 0.082 0.000 1.122 165 F CA -0.016 58.056 58.000 0.120 0.000 1.120 165 F CB 1.377 40.399 39.000 0.036 0.000 1.142 165 F HN 0.647 nan 8.300 nan 0.000 0.483 166 T N 2.349 116.762 114.554 -0.234 0.000 3.004 166 T HA 0.479 4.878 4.350 0.081 0.000 0.266 166 T C 0.740 175.350 174.700 -0.151 0.000 0.986 166 T CA 0.246 62.223 62.100 -0.205 0.000 0.902 166 T CB -0.255 68.439 68.868 -0.289 0.000 1.118 166 T HN 0.615 nan 8.240 nan 0.000 0.522 167 A N 0.867 123.375 122.820 -0.520 0.000 2.547 167 A HA 0.551 4.920 4.320 0.081 0.000 0.233 167 A C 1.135 178.795 177.584 0.127 0.000 1.067 167 A CA 0.168 52.078 52.037 -0.213 0.000 0.763 167 A CB -0.369 18.412 19.000 -0.366 0.000 1.007 167 A HN 0.663 nan 8.150 nan 0.000 0.506 168 G N 0.716 109.663 108.800 0.245 0.000 3.860 168 G HA2 0.433 4.442 3.960 0.081 0.000 0.269 168 G HA3 0.433 4.442 3.960 0.081 0.000 0.269 168 G C -0.473 174.635 174.900 0.346 0.000 1.112 168 G CA 0.148 45.437 45.100 0.315 0.000 1.674 168 G HN 0.675 nan 8.290 nan 0.000 0.628 169 D N 0.776 121.410 120.400 0.391 0.000 2.346 169 D HA 0.234 4.923 4.640 0.081 0.000 0.255 169 D C 0.259 176.805 176.300 0.410 0.000 1.276 169 D CA -0.828 53.408 54.000 0.394 0.000 0.941 169 D CB 0.540 41.519 40.800 0.299 0.000 1.199 169 D HN 0.039 nan 8.370 nan 0.000 0.537 170 F N 1.754 121.846 119.950 0.236 0.000 2.710 170 F HA 0.002 4.578 4.527 0.082 0.000 0.298 170 F C 1.623 177.531 175.800 0.180 0.000 1.137 170 F CA 0.140 58.243 58.000 0.172 0.000 1.444 170 F CB -0.209 38.863 39.000 0.120 0.000 1.111 170 F HN 0.442 nan 8.300 nan 0.000 0.580 171 Y N 0.450 120.876 120.300 0.210 0.000 2.184 171 Y HA -0.136 4.463 4.550 0.082 0.000 0.290 171 Y C 2.177 178.122 175.900 0.074 0.000 1.129 171 Y CA 1.105 59.275 58.100 0.117 0.000 1.144 171 Y CB -0.810 37.714 38.460 0.106 0.000 0.995 171 Y HN 0.071 nan 8.280 nan 0.000 0.513 172 L N -0.034 121.209 121.223 0.032 0.000 2.046 172 L HA -0.143 4.246 4.340 0.081 0.000 0.208 172 L C 2.243 179.022 176.870 -0.151 0.000 1.077 172 L CA 1.615 56.413 54.840 -0.071 0.000 0.747 172 L CB -1.274 40.877 42.059 0.154 0.000 0.896 172 L HN 0.347 nan 8.230 nan 0.000 0.432 173 L N -0.123 120.953 121.223 -0.244 0.000 2.012 173 L HA -0.212 4.177 4.340 0.081 0.000 0.210 173 L C 2.570 179.245 176.870 -0.325 0.000 1.073 173 L CA 2.092 56.559 54.840 -0.623 0.000 0.748 173 L CB -1.114 40.468 42.059 -0.795 0.000 0.891 173 L HN 0.508 nan 8.230 nan 0.000 0.431 174 E N -0.299 119.822 120.200 -0.131 0.000 2.077 174 E HA -0.239 4.159 4.350 0.081 0.000 0.193 174 E C 2.194 178.741 176.600 -0.088 0.000 0.989 174 E CA 1.063 57.431 56.400 -0.052 0.000 0.800 174 E CB -0.062 29.686 29.700 0.079 0.000 0.746 174 E HN 0.440 nan 8.360 nan 0.000 0.452 175 R N 0.243 120.661 120.500 -0.136 0.000 2.120 175 R HA -0.070 4.319 4.340 0.081 0.000 0.234 175 R C 2.656 178.869 176.300 -0.145 0.000 1.123 175 R CA 0.590 56.593 56.100 -0.163 0.000 0.975 175 R CB -0.746 29.393 30.300 -0.269 0.000 0.866 175 R HN 0.310 nan 8.270 nan 0.000 0.446 176 L N 0.704 121.836 121.223 -0.152 0.000 2.056 176 L HA -0.157 4.232 4.340 0.081 0.000 0.207 176 L C 2.472 179.322 176.870 -0.033 0.000 1.078 176 L CA 1.265 56.061 54.840 -0.074 0.000 0.749 176 L CB -0.292 41.635 42.059 -0.220 0.000 0.901 176 L HN 0.004 nan 8.230 nan 0.000 0.433 177 K N 0.163 120.504 120.400 -0.098 0.000 2.155 177 K HA -0.171 4.198 4.320 0.081 0.000 0.203 177 K C 2.025 178.578 176.600 -0.079 0.000 1.052 177 K CA 1.002 57.246 56.287 -0.073 0.000 0.948 177 K CB -0.066 32.380 32.500 -0.090 0.000 0.728 177 K HN 0.091 nan 8.250 nan 0.000 0.448 178 K N 1.189 121.527 120.400 -0.103 0.000 2.001 178 K HA -0.025 4.343 4.320 0.081 0.000 0.208 178 K C 1.869 178.356 176.600 -0.190 0.000 1.048 178 K CA 1.740 57.959 56.287 -0.113 0.000 0.932 178 K CB -0.471 31.972 32.500 -0.095 0.000 0.715 178 K HN -0.010 nan 8.250 nan 0.000 0.437 179 A N -0.731 121.893 122.820 -0.326 0.000 1.897 179 A HA 0.002 4.371 4.320 0.081 0.000 0.215 179 A C 0.308 177.374 177.584 -0.864 0.000 1.181 179 A CA 1.052 52.681 52.037 -0.679 0.000 0.620 179 A CB -0.378 18.005 19.000 -1.028 0.000 0.821 179 A HN 0.395 nan 8.150 nan 0.000 0.443 180 Y N -0.701 119.622 120.300 0.038 0.000 2.562 180 Y HA 0.307 4.907 4.550 0.083 0.000 0.363 180 Y C -1.908 174.043 175.900 0.085 0.000 0.991 180 Y CA -2.763 55.391 58.100 0.089 0.000 1.121 180 Y CB 0.450 38.972 38.460 0.104 0.000 1.159 180 Y HN 0.219 nan 8.280 nan 0.000 0.651 181 P HA -0.137 nan 4.420 nan 0.000 0.218 181 P C 0.504 177.824 177.300 0.035 0.000 1.149 181 P CA 1.468 64.589 63.100 0.036 0.000 0.817 181 P CB 0.563 32.263 31.700 0.000 0.000 0.785 182 N N -1.484 117.260 118.700 0.072 0.000 2.398 182 N HA -0.015 4.774 4.740 0.081 0.000 0.188 182 N C 0.250 175.686 175.510 -0.122 0.000 1.122 182 N CA 0.332 53.371 53.050 -0.018 0.000 0.866 182 N CB -0.459 38.013 38.487 -0.025 0.000 0.970 182 N HN 0.363 nan 8.380 nan 0.000 0.462 183 H N -0.022 118.995 119.070 -0.089 0.000 2.511 183 H HA 0.353 4.957 4.556 0.081 0.000 0.346 183 H C 0.311 175.520 175.328 -0.199 0.000 1.128 183 H CA -0.254 55.664 56.048 -0.216 0.000 1.342 183 H CB 1.104 30.607 29.762 -0.431 0.000 1.470 183 H HN -0.102 nan 8.280 nan 0.000 0.546 184 L N 3.399 124.509 121.223 -0.188 0.000 2.399 184 L HA 0.406 4.795 4.340 0.081 0.000 0.266 184 L C -0.223 176.432 176.870 -0.358 0.000 1.114 184 L CA -0.274 54.331 54.840 -0.393 0.000 0.804 184 L CB 0.754 42.380 42.059 -0.720 0.000 1.146 184 L HN 0.434 nan 8.230 nan 0.000 0.451 185 I N 0.633 120.902 120.570 -0.501 0.000 2.499 185 I HA 0.297 4.516 4.170 0.081 0.000 0.288 185 I C -1.104 174.801 176.117 -0.353 0.000 1.048 185 I CA -0.417 60.732 61.300 -0.253 0.000 1.062 185 I CB 1.986 39.873 38.000 -0.187 0.000 1.238 185 I HN 0.440 nan 8.210 nan 0.000 0.426 186 W N 4.787 126.091 121.300 0.007 0.000 2.417 186 W HA 0.617 5.329 4.660 0.086 0.000 0.315 186 W C 0.110 176.654 176.519 0.042 0.000 1.045 186 W CA -0.908 56.427 57.345 -0.016 0.000 1.221 186 W CB 1.957 31.348 29.460 -0.115 0.000 1.309 186 W HN 0.466 nan 8.180 nan 0.000 0.453 187 A N 1.549 124.516 122.820 0.245 0.000 2.477 187 A HA 0.463 4.832 4.320 0.081 0.000 0.246 187 A C 1.068 178.785 177.584 0.222 0.000 1.078 187 A CA 0.561 52.747 52.037 0.249 0.000 0.770 187 A CB 0.362 19.516 19.000 0.257 0.000 1.011 187 A HN 0.859 nan 8.150 nan 0.000 0.494 188 G N 0.520 109.424 108.800 0.174 0.000 3.192 188 G HA2 0.367 4.376 3.960 0.081 0.000 0.239 188 G HA3 0.367 4.376 3.960 0.081 0.000 0.239 188 G C -0.131 174.716 174.900 -0.088 0.000 1.084 188 G CA -0.133 44.963 45.100 -0.007 0.000 0.784 188 G HN 0.531 nan 8.290 nan 0.000 0.540 189 F N 1.681 121.709 119.950 0.131 0.000 2.311 189 F HA 0.260 4.838 4.527 0.085 0.000 0.371 189 F C 0.478 176.365 175.800 0.145 0.000 1.083 189 F CA -1.088 56.982 58.000 0.117 0.000 1.113 189 F CB 1.692 40.786 39.000 0.156 0.000 1.349 189 F HN -0.045 nan 8.300 nan 0.000 0.470 190 D N 1.059 121.638 120.400 0.299 0.000 2.182 190 D HA -0.204 4.484 4.640 0.081 0.000 0.201 190 D C 2.012 178.475 176.300 0.272 0.000 0.986 190 D CA 1.119 55.288 54.000 0.282 0.000 0.847 190 D CB -0.007 40.864 40.800 0.119 0.000 0.942 190 D HN 0.578 nan 8.370 nan 0.000 0.467 191 E N 0.215 120.549 120.200 0.223 0.000 2.478 191 E HA -0.101 4.298 4.350 0.081 0.000 0.198 191 E C 1.057 177.731 176.600 0.123 0.000 1.046 191 E CA 0.409 56.888 56.400 0.132 0.000 0.870 191 E CB -0.215 29.519 29.700 0.057 0.000 0.818 191 E HN 0.356 nan 8.360 nan 0.000 0.527 192 M N 0.486 120.212 119.600 0.209 0.000 2.692 192 M HA 0.307 4.835 4.480 0.081 0.000 0.372 192 M C 1.462 177.948 176.300 0.311 0.000 1.192 192 M CA -0.233 55.209 55.300 0.236 0.000 0.928 192 M CB 0.501 33.303 32.600 0.336 0.000 1.366 192 M HN 0.013 nan 8.290 nan 0.000 0.517 193 M N 0.809 120.572 119.600 0.272 0.000 2.117 193 M HA -0.181 4.348 4.480 0.081 0.000 0.262 193 M C 1.891 178.336 176.300 0.242 0.000 1.065 193 M CA 1.929 57.402 55.300 0.288 0.000 1.114 193 M CB 0.091 32.861 32.600 0.283 0.000 1.361 193 M HN 0.532 nan 8.290 nan 0.000 0.408 194 L N 0.822 122.143 121.223 0.163 0.000 1.955 194 L HA -0.145 4.244 4.340 0.081 0.000 0.213 194 L C -0.707 176.233 176.870 0.117 0.000 1.072 194 L CA 1.784 56.685 54.840 0.102 0.000 0.755 194 L CB -1.612 40.465 42.059 0.030 0.000 0.888 194 L HN 0.200 nan 8.230 nan 0.000 0.432 195 P HA -0.177 nan 4.420 nan 0.000 0.216 195 P C 1.243 178.760 177.300 0.362 0.000 1.150 195 P CA 2.071 65.263 63.100 0.152 0.000 0.837 195 P CB -0.133 31.536 31.700 -0.051 0.000 0.786 196 A N 0.611 123.711 122.820 0.466 0.000 1.930 196 A HA -0.000 4.368 4.320 0.081 0.000 0.217 196 A C 2.490 180.181 177.584 0.178 0.000 1.175 196 A CA 1.965 54.190 52.037 0.313 0.000 0.627 196 A CB -1.491 17.663 19.000 0.256 0.000 0.815 196 A HN 0.227 nan 8.150 nan 0.000 0.443 197 A N 0.344 123.274 122.820 0.183 0.000 2.015 197 A HA -0.061 4.308 4.320 0.081 0.000 0.219 197 A C 2.448 180.034 177.584 0.004 0.000 1.163 197 A CA 2.090 54.176 52.037 0.082 0.000 0.646 197 A CB -0.878 18.140 19.000 0.030 0.000 0.806 197 A HN 1.008 nan 8.150 nan 0.000 0.448 198 S N -0.243 115.482 115.700 0.042 0.000 2.419 198 S HA -0.015 4.504 4.470 0.081 0.000 0.233 198 S C 1.436 176.046 174.600 0.018 0.000 1.016 198 S CA 1.262 59.472 58.200 0.017 0.000 0.974 198 S CB -0.497 62.722 63.200 0.032 0.000 0.786 198 S HN 0.438 nan 8.310 nan 0.000 0.492 199 L N 1.110 122.359 121.223 0.043 0.000 2.629 199 L HA 0.353 4.742 4.340 0.081 0.000 0.230 199 L C 1.556 178.407 176.870 -0.032 0.000 1.151 199 L CA 0.247 55.096 54.840 0.014 0.000 0.924 199 L CB -0.398 41.681 42.059 0.033 0.000 1.137 199 L HN 0.601 nan 8.230 nan 0.000 0.457 200 G N 0.747 109.525 108.800 -0.036 0.000 2.149 200 G HA2 -0.253 3.756 3.960 0.081 0.000 0.235 200 G HA3 -0.253 3.756 3.960 0.081 0.000 0.235 200 G C 0.341 175.209 174.900 -0.053 0.000 1.018 200 G CA 0.157 45.222 45.100 -0.058 0.000 0.728 200 G HN 0.241 nan 8.290 nan 0.000 0.508 201 V N -2.551 117.355 119.914 -0.014 0.000 2.999 201 V HA 0.376 4.545 4.120 0.081 0.000 0.307 201 V C 1.117 177.240 176.094 0.049 0.000 1.084 201 V CA 0.730 63.019 62.300 -0.018 0.000 1.155 201 V CB 1.009 32.850 31.823 0.031 0.000 0.975 201 V HN 0.188 nan 8.190 nan 0.000 0.490 202 D N 2.172 122.500 120.400 -0.120 0.000 2.350 202 D HA 0.338 5.027 4.640 0.081 0.000 0.213 202 D C 0.725 176.986 176.300 -0.064 0.000 1.031 202 D CA 1.353 55.279 54.000 -0.124 0.000 0.861 202 D CB 1.063 41.603 40.800 -0.433 0.000 0.926 202 D HN 0.992 nan 8.370 nan 0.000 0.520 203 G N -0.049 108.653 108.800 -0.164 0.000 2.341 203 G HA2 0.519 4.528 3.960 0.081 0.000 0.299 203 G HA3 0.519 4.528 3.960 0.081 0.000 0.299 203 G C -1.950 172.896 174.900 -0.089 0.000 1.274 203 G CA -0.091 44.835 45.100 -0.290 0.000 0.853 203 G HN 0.190 nan 8.290 nan 0.000 0.493 204 A N -0.725 122.144 122.820 0.082 0.000 2.520 204 A HA 0.799 5.168 4.320 0.081 0.000 0.298 204 A C -1.326 176.513 177.584 0.425 0.000 1.051 204 A CA -0.466 51.729 52.037 0.263 0.000 0.690 204 A CB 1.270 20.406 19.000 0.226 0.000 1.281 204 A HN 0.928 nan 8.150 nan 0.000 0.402 205 I N 1.692 122.416 120.570 0.257 0.000 2.418 205 I HA 0.657 4.876 4.170 0.081 0.000 0.287 205 I C 0.491 176.533 176.117 -0.125 0.000 1.008 205 I CA -0.200 61.129 61.300 0.048 0.000 1.104 205 I CB 2.271 40.020 38.000 -0.418 0.000 1.264 205 I HN 0.847 nan 8.210 nan 0.000 0.438 206 G N 2.242 110.828 108.800 -0.357 0.000 2.720 206 G HA2 0.357 4.366 3.960 0.081 0.000 0.295 206 G HA3 0.357 4.366 3.960 0.081 0.000 0.295 206 G C 0.254 174.798 174.900 -0.595 0.000 1.437 206 G CA -0.111 44.526 45.100 -0.771 0.000 0.886 206 G HN 0.567 nan 8.290 nan 0.000 0.509 207 S N -0.818 114.685 115.700 -0.329 0.000 2.406 207 S HA -0.125 4.394 4.470 0.081 0.000 0.228 207 S C 2.245 176.788 174.600 -0.096 0.000 1.020 207 S CA 2.078 60.213 58.200 -0.109 0.000 0.965 207 S CB -0.515 62.730 63.200 0.075 0.000 0.798 207 S HN 1.232 nan 8.310 nan 0.000 0.488 208 T N -1.063 113.381 114.554 -0.184 0.000 3.072 208 T HA 0.114 4.512 4.350 0.081 0.000 0.266 208 T C 1.168 175.960 174.700 0.153 0.000 1.127 208 T CA 0.245 62.344 62.100 -0.001 0.000 1.107 208 T CB -0.774 68.121 68.868 0.045 0.000 0.910 208 T HN 0.295 nan 8.240 nan 0.000 0.513 209 F N 2.419 122.422 119.950 0.088 0.000 2.451 209 F HA 0.208 4.785 4.527 0.084 0.000 0.299 209 F C 2.162 178.016 175.800 0.090 0.000 1.101 209 F CA -0.827 57.220 58.000 0.077 0.000 1.436 209 F CB -1.322 37.715 39.000 0.063 0.000 1.074 209 F HN 0.266 nan 8.300 nan 0.000 0.553 210 N N 0.648 119.486 118.700 0.229 0.000 2.272 210 N HA -0.116 4.673 4.740 0.081 0.000 0.185 210 N C 1.849 177.514 175.510 0.259 0.000 1.014 210 N CA 1.965 55.142 53.050 0.211 0.000 0.870 210 N CB 0.133 38.704 38.487 0.140 0.000 0.975 210 N HN 0.406 nan 8.380 nan 0.000 0.433 211 V N -3.821 116.228 119.914 0.224 0.000 3.539 211 V HA 0.313 4.482 4.120 0.081 0.000 0.262 211 V C 0.817 177.037 176.094 0.209 0.000 1.381 211 V CA 0.194 62.635 62.300 0.235 0.000 1.060 211 V CB 0.192 32.111 31.823 0.159 0.000 0.842 211 V HN -0.046 nan 8.190 nan 0.000 0.445 212 N N 1.313 120.139 118.700 0.211 0.000 2.338 212 N HA 0.322 5.111 4.740 0.081 0.000 0.251 212 N C 1.546 177.155 175.510 0.165 0.000 1.199 212 N CA 0.683 53.843 53.050 0.184 0.000 0.879 212 N CB 0.626 39.227 38.487 0.190 0.000 1.159 212 N HN 0.427 nan 8.380 nan 0.000 0.514 213 G N -0.684 108.198 108.800 0.138 0.000 2.448 213 G HA2 -0.176 3.833 3.960 0.081 0.000 0.219 213 G HA3 -0.176 3.833 3.960 0.081 0.000 0.219 213 G C 1.364 176.242 174.900 -0.037 0.000 1.127 213 G CA 0.888 46.004 45.100 0.027 0.000 0.766 213 G HN 0.231 nan 8.290 nan 0.000 0.552 214 V N 0.505 120.421 119.914 0.004 0.000 2.270 214 V HA -0.158 4.011 4.120 0.081 0.000 0.245 214 V C 2.894 178.990 176.094 0.003 0.000 1.043 214 V CA 1.962 64.261 62.300 -0.002 0.000 1.014 214 V CB -0.487 31.346 31.823 0.017 0.000 0.645 214 V HN 0.299 nan 8.190 nan 0.000 0.447 215 R N -0.099 120.419 120.500 0.030 0.000 2.081 215 R HA -0.135 4.254 4.340 0.081 0.000 0.235 215 R C 2.425 178.733 176.300 0.013 0.000 1.131 215 R CA 1.469 57.592 56.100 0.037 0.000 0.960 215 R CB -0.608 29.731 30.300 0.066 0.000 0.856 215 R HN 0.548 nan 8.270 nan 0.000 0.436 216 A N 1.169 123.970 122.820 -0.032 0.000 1.902 216 A HA -0.215 4.154 4.320 0.081 0.000 0.217 216 A C 2.135 179.632 177.584 -0.144 0.000 1.181 216 A CA 1.499 53.446 52.037 -0.152 0.000 0.623 216 A CB -0.490 18.188 19.000 -0.535 0.000 0.818 216 A HN 0.262 nan 8.150 nan 0.000 0.443 217 R N -0.417 120.004 120.500 -0.131 0.000 2.081 217 R HA -0.183 4.206 4.340 0.081 0.000 0.235 217 R C 2.331 178.661 176.300 0.049 0.000 1.131 217 R CA 1.825 57.903 56.100 -0.037 0.000 0.960 217 R CB -0.349 29.925 30.300 -0.043 0.000 0.856 217 R HN 0.694 nan 8.270 nan 0.000 0.436 218 Q N 0.256 120.070 119.800 0.024 0.000 2.061 218 Q HA -0.190 4.199 4.340 0.081 0.000 0.204 218 Q C 2.235 178.261 176.000 0.044 0.000 0.984 218 Q CA 2.096 57.918 55.803 0.032 0.000 0.846 218 Q CB -0.209 28.543 28.738 0.023 0.000 0.902 218 Q HN 0.421 nan 8.270 nan 0.000 0.421 219 I N -0.103 120.500 120.570 0.055 0.000 2.163 219 I HA -0.291 3.928 4.170 0.081 0.000 0.243 219 I C 2.172 178.347 176.117 0.097 0.000 1.085 219 I CA 1.173 62.512 61.300 0.065 0.000 1.347 219 I CB -0.296 37.753 38.000 0.082 0.000 1.044 219 I HN 0.158 nan 8.210 nan 0.000 0.408 220 F N 1.758 121.691 119.950 -0.027 0.000 2.075 220 F HA -0.230 4.347 4.527 0.083 0.000 0.297 220 F C 2.494 178.282 175.800 -0.019 0.000 1.113 220 F CA 1.901 59.889 58.000 -0.020 0.000 1.218 220 F CB -0.279 38.699 39.000 -0.037 0.000 0.984 220 F HN 0.038 nan 8.300 nan 0.000 0.472 221 E N 0.042 120.263 120.200 0.034 0.000 2.107 221 E HA -0.163 4.236 4.350 0.081 0.000 0.191 221 E C 2.327 178.872 176.600 -0.092 0.000 0.982 221 E CA 1.219 57.577 56.400 -0.069 0.000 0.809 221 E CB -0.257 29.457 29.700 0.023 0.000 0.756 221 E HN 0.431 nan 8.360 nan 0.000 0.459 222 L N 0.645 121.838 121.223 -0.050 0.000 2.056 222 L HA -0.163 4.226 4.340 0.081 0.000 0.207 222 L C 2.539 179.363 176.870 -0.076 0.000 1.078 222 L CA 1.239 56.049 54.840 -0.049 0.000 0.749 222 L CB -0.516 41.528 42.059 -0.025 0.000 0.901 222 L HN 0.149 nan 8.230 nan 0.000 0.433 223 T N -0.534 113.965 114.554 -0.092 0.000 2.746 223 T HA -0.202 4.197 4.350 0.081 0.000 0.267 223 T C 1.878 176.490 174.700 -0.146 0.000 1.039 223 T CA 1.264 63.303 62.100 -0.102 0.000 1.142 223 T CB -0.124 68.693 68.868 -0.085 0.000 0.866 223 T HN 0.269 nan 8.240 nan 0.000 0.444 224 K N 1.198 121.455 120.400 -0.237 0.000 2.147 224 K HA 0.077 4.446 4.320 0.081 0.000 0.205 224 K C 2.261 178.774 176.600 -0.145 0.000 1.049 224 K CA 1.078 57.222 56.287 -0.239 0.000 0.936 224 K CB -0.140 32.142 32.500 -0.363 0.000 0.722 224 K HN 0.277 nan 8.250 nan 0.000 0.446 225 A N 0.320 123.071 122.820 -0.115 0.000 2.238 225 A HA 0.193 4.562 4.320 0.081 0.000 0.208 225 A C 1.353 178.900 177.584 -0.061 0.000 1.177 225 A CA 0.732 52.724 52.037 -0.076 0.000 0.804 225 A CB -0.388 18.576 19.000 -0.060 0.000 0.823 225 A HN 0.408 nan 8.150 nan 0.000 0.482 226 G N -0.230 108.531 108.800 -0.065 0.000 2.148 226 G HA2 -0.284 3.725 3.960 0.081 0.000 0.254 226 G HA3 -0.284 3.725 3.960 0.081 0.000 0.254 226 G C 0.258 175.133 174.900 -0.041 0.000 0.981 226 G CA 0.505 45.575 45.100 -0.050 0.000 0.670 226 G HN 0.577 nan 8.290 nan 0.000 0.528 227 K N 0.778 121.153 120.400 -0.042 0.000 2.480 227 K HA 0.456 4.825 4.320 0.081 0.000 0.241 227 K C 1.810 178.390 176.600 -0.033 0.000 1.261 227 K CA -0.478 55.789 56.287 -0.033 0.000 1.193 227 K CB 0.068 32.550 32.500 -0.029 0.000 1.598 227 K HN 0.344 nan 8.250 nan 0.000 0.278 228 L N 0.970 122.173 121.223 -0.034 0.000 2.046 228 L HA -0.232 4.157 4.340 0.081 0.000 0.208 228 L C 2.561 179.407 176.870 -0.040 0.000 1.077 228 L CA 1.475 56.293 54.840 -0.037 0.000 0.747 228 L CB -0.377 41.663 42.059 -0.033 0.000 0.896 228 L HN 0.487 nan 8.230 nan 0.000 0.432 229 K N 0.521 120.905 120.400 -0.028 0.000 2.032 229 K HA -0.223 4.146 4.320 0.081 0.000 0.209 229 K C 1.938 178.523 176.600 -0.024 0.000 1.048 229 K CA 1.703 57.977 56.287 -0.022 0.000 0.927 229 K CB 0.002 32.498 32.500 -0.007 0.000 0.712 229 K HN 0.321 nan 8.250 nan 0.000 0.441 230 E N -0.150 120.039 120.200 -0.019 0.000 2.072 230 E HA -0.174 4.224 4.350 0.081 0.000 0.191 230 E C 1.997 178.584 176.600 -0.023 0.000 0.985 230 E CA 1.003 57.395 56.400 -0.012 0.000 0.801 230 E CB -0.115 29.580 29.700 -0.008 0.000 0.750 230 E HN 0.451 nan 8.360 nan 0.000 0.452 231 A N 1.262 124.062 122.820 -0.033 0.000 1.902 231 A HA -0.181 4.187 4.320 0.081 0.000 0.217 231 A C 2.166 179.707 177.584 -0.073 0.000 1.181 231 A CA 1.111 53.126 52.037 -0.036 0.000 0.623 231 A CB -0.555 18.425 19.000 -0.034 0.000 0.818 231 A HN 0.237 nan 8.150 nan 0.000 0.443 232 L N -0.415 120.737 121.223 -0.120 0.000 2.083 232 L HA -0.122 4.266 4.340 0.081 0.000 0.209 232 L C 2.150 178.797 176.870 -0.371 0.000 1.083 232 L CA 2.539 57.218 54.840 -0.268 0.000 0.752 232 L CB -0.583 41.322 42.059 -0.256 0.000 0.899 232 L HN 0.377 nan 8.230 nan 0.000 0.433 233 E N 0.002 120.117 120.200 -0.142 0.000 2.077 233 E HA -0.176 4.223 4.350 0.081 0.000 0.193 233 E C 2.135 178.750 176.600 0.025 0.000 0.989 233 E CA 1.759 58.157 56.400 -0.004 0.000 0.800 233 E CB -0.315 29.410 29.700 0.041 0.000 0.746 233 E HN 0.628 nan 8.360 nan 0.000 0.452 234 I N 0.034 120.605 120.570 0.001 0.000 2.439 234 I HA -0.212 4.007 4.170 0.081 0.000 0.251 234 I C 2.322 178.454 176.117 0.025 0.000 1.139 234 I CA 0.797 62.115 61.300 0.030 0.000 1.438 234 I CB -0.137 37.880 38.000 0.028 0.000 1.085 234 I HN 0.131 nan 8.210 nan 0.000 0.427 235 Q N 0.394 120.179 119.800 -0.026 0.000 2.167 235 Q HA -0.216 4.173 4.340 0.081 0.000 0.202 235 Q C 2.169 178.187 176.000 0.029 0.000 0.970 235 Q CA 1.651 57.445 55.803 -0.015 0.000 0.855 235 Q CB -0.072 28.630 28.738 -0.060 0.000 0.911 235 Q HN 0.462 nan 8.270 nan 0.000 0.438 236 H N -1.046 118.034 119.070 0.017 0.000 2.321 236 H HA -0.062 4.543 4.556 0.081 0.000 0.300 236 H C 2.041 177.366 175.328 -0.004 0.000 1.087 236 H CA 1.707 57.759 56.048 0.008 0.000 1.319 236 H CB -0.413 29.361 29.762 0.019 0.000 1.379 236 H HN 0.150 nan 8.280 nan 0.000 0.501 237 V N 0.419 120.424 119.914 0.152 0.000 2.358 237 V HA -0.223 3.946 4.120 0.081 0.000 0.246 237 V C 2.460 178.514 176.094 -0.068 0.000 1.047 237 V CA 2.092 64.445 62.300 0.088 0.000 1.035 237 V CB -0.828 31.085 31.823 0.151 0.000 0.658 237 V HN 0.442 nan 8.190 nan 0.000 0.452 238 T N 0.646 115.194 114.554 -0.011 0.000 2.665 238 T HA -0.212 4.187 4.350 0.081 0.000 0.268 238 T C 1.790 176.436 174.700 -0.090 0.000 1.035 238 T CA 1.975 64.054 62.100 -0.035 0.000 1.151 238 T CB -0.403 68.493 68.868 0.046 0.000 0.862 238 T HN 0.421 nan 8.240 nan 0.000 0.438 239 N N 0.936 119.612 118.700 -0.040 0.000 2.396 239 N HA -0.040 4.749 4.740 0.081 0.000 0.180 239 N C 1.455 176.899 175.510 -0.111 0.000 1.028 239 N CA 0.645 53.671 53.050 -0.040 0.000 0.893 239 N CB -0.332 38.170 38.487 0.025 0.000 0.967 239 N HN 0.347 nan 8.380 nan 0.000 0.440 240 D N 0.270 120.557 120.400 -0.189 0.000 2.117 240 D HA -0.095 4.594 4.640 0.081 0.000 0.198 240 D C 1.954 177.946 176.300 -0.514 0.000 0.982 240 D CA 0.392 54.231 54.000 -0.269 0.000 0.828 240 D CB -0.267 40.400 40.800 -0.221 0.000 0.967 240 D HN 0.120 nan 8.370 nan 0.000 0.464 241 L N 0.832 121.551 121.223 -0.839 0.000 2.017 241 L HA -0.092 4.297 4.340 0.081 0.000 0.208 241 L C 2.082 178.818 176.870 -0.223 0.000 1.073 241 L CA 1.446 55.886 54.840 -0.667 0.000 0.745 241 L CB -0.606 41.149 42.059 -0.507 0.000 0.894 241 L HN 0.010 nan 8.230 nan 0.000 0.432 242 I N -0.436 120.047 120.570 -0.146 0.000 2.226 242 I HA -0.294 3.925 4.170 0.081 0.000 0.245 242 I C 2.545 178.637 176.117 -0.042 0.000 1.100 242 I CA 1.632 62.902 61.300 -0.050 0.000 1.374 242 I CB -0.427 37.568 38.000 -0.008 0.000 1.057 242 I HN 0.473 nan 8.210 nan 0.000 0.413 243 E N 1.228 121.393 120.200 -0.058 0.000 2.058 243 E HA -0.223 4.176 4.350 0.081 0.000 0.194 243 E C 2.268 178.859 176.600 -0.014 0.000 0.997 243 E CA 1.571 57.952 56.400 -0.033 0.000 0.801 243 E CB -0.247 29.433 29.700 -0.033 0.000 0.746 243 E HN 0.509 nan 8.360 nan 0.000 0.450 244 G N 1.040 109.833 108.800 -0.012 0.000 2.402 244 G HA2 -0.215 3.793 3.960 0.081 0.000 0.216 244 G HA3 -0.215 3.793 3.960 0.081 0.000 0.216 244 G C 1.608 176.524 174.900 0.027 0.000 1.162 244 G CA 0.792 45.911 45.100 0.031 0.000 0.777 244 G HN 0.256 nan 8.290 nan 0.000 0.539 245 I N 0.339 120.918 120.570 0.015 0.000 2.179 245 I HA -0.145 4.074 4.170 0.081 0.000 0.242 245 I C 2.721 178.841 176.117 0.005 0.000 1.088 245 I CA 0.758 62.070 61.300 0.020 0.000 1.357 245 I CB -0.190 37.823 38.000 0.021 0.000 1.051 245 I HN 0.133 nan 8.210 nan 0.000 0.409 246 L N 0.383 121.604 121.223 -0.004 0.000 2.046 246 L HA -0.201 4.188 4.340 0.081 0.000 0.208 246 L C 2.812 179.677 176.870 -0.009 0.000 1.077 246 L CA 1.381 56.213 54.840 -0.013 0.000 0.747 246 L CB -0.730 41.322 42.059 -0.012 0.000 0.896 246 L HN 0.239 nan 8.230 nan 0.000 0.432 247 A N -0.428 122.393 122.820 0.000 0.000 1.930 247 A HA -0.228 4.141 4.320 0.081 0.000 0.217 247 A C 2.100 179.690 177.584 0.009 0.000 1.175 247 A CA 1.834 53.875 52.037 0.006 0.000 0.627 247 A CB -0.683 18.325 19.000 0.012 0.000 0.815 247 A HN 0.514 nan 8.150 nan 0.000 0.443 248 N N -0.621 118.087 118.700 0.013 0.000 2.463 248 N HA 0.151 4.940 4.740 0.081 0.000 0.181 248 N C 0.305 175.821 175.510 0.009 0.000 1.078 248 N CA 0.746 53.806 53.050 0.017 0.000 0.902 248 N CB 0.181 38.685 38.487 0.027 0.000 0.970 248 N HN 0.536 nan 8.380 nan 0.000 0.451 249 G N 1.430 110.228 108.800 -0.004 0.000 3.199 249 G HA2 -0.143 3.866 3.960 0.081 0.000 0.680 249 G HA3 -0.143 3.866 3.960 0.081 0.000 0.680 249 G C 0.201 175.081 174.900 -0.033 0.000 1.197 249 G CA -0.240 44.848 45.100 -0.020 0.000 1.143 249 G HN 0.176 nan 8.290 nan 0.000 0.492 250 L N 2.980 124.143 121.223 -0.101 0.000 1.956 250 L HA -0.019 4.370 4.340 0.081 0.000 0.216 250 L C 2.613 179.465 176.870 -0.031 0.000 1.073 250 L CA 2.595 57.364 54.840 -0.119 0.000 0.762 250 L CB -0.762 41.137 42.059 -0.267 0.000 0.889 250 L HN 0.732 nan 8.230 nan 0.000 0.433 251 Y N -1.294 119.040 120.300 0.056 0.000 2.314 251 Y HA -0.125 4.472 4.550 0.078 0.000 0.293 251 Y C 2.403 178.337 175.900 0.056 0.000 1.129 251 Y CA 0.512 58.649 58.100 0.062 0.000 1.201 251 Y CB -0.276 38.234 38.460 0.083 0.000 0.999 251 Y HN 0.178 nan 8.280 nan 0.000 0.541 252 L N -0.423 120.898 121.223 0.164 0.000 2.083 252 L HA -0.202 4.187 4.340 0.081 0.000 0.209 252 L C 2.308 179.221 176.870 0.072 0.000 1.083 252 L CA 1.516 56.419 54.840 0.104 0.000 0.752 252 L CB -0.701 41.399 42.059 0.069 0.000 0.899 252 L HN 0.248 nan 8.230 nan 0.000 0.433 253 T N 0.013 114.605 114.554 0.063 0.000 2.777 253 T HA -0.098 4.301 4.350 0.081 0.000 0.266 253 T C 1.892 176.630 174.700 0.062 0.000 1.040 253 T CA 1.164 63.296 62.100 0.052 0.000 1.141 253 T CB -0.148 68.746 68.868 0.045 0.000 0.868 253 T HN 0.203 nan 8.240 nan 0.000 0.444 254 I N 0.840 121.462 120.570 0.087 0.000 2.286 254 I HA -0.166 4.053 4.170 0.081 0.000 0.248 254 I C 2.497 178.648 176.117 0.057 0.000 1.115 254 I CA 1.283 62.634 61.300 0.085 0.000 1.392 254 I CB -0.340 37.731 38.000 0.118 0.000 1.065 254 I HN 0.197 nan 8.210 nan 0.000 0.418 255 K N 0.541 120.980 120.400 0.065 0.000 2.057 255 K HA -0.152 4.217 4.320 0.081 0.000 0.207 255 K C 2.038 178.637 176.600 -0.002 0.000 1.049 255 K CA 1.077 57.381 56.287 0.028 0.000 0.931 255 K CB -0.106 32.422 32.500 0.047 0.000 0.714 255 K HN 0.263 nan 8.250 nan 0.000 0.440 256 E N 1.108 121.311 120.200 0.006 0.000 2.106 256 E HA -0.135 4.264 4.350 0.081 0.000 0.192 256 E C 2.152 178.750 176.600 -0.004 0.000 0.984 256 E CA 0.852 57.247 56.400 -0.009 0.000 0.806 256 E CB -0.180 29.519 29.700 -0.001 0.000 0.750 256 E HN 0.308 nan 8.360 nan 0.000 0.458 257 L N 0.426 121.656 121.223 0.012 0.000 2.046 257 L HA -0.176 4.212 4.340 0.081 0.000 0.208 257 L C 2.603 179.458 176.870 -0.025 0.000 1.077 257 L CA 0.859 55.709 54.840 0.016 0.000 0.747 257 L CB -0.447 41.640 42.059 0.046 0.000 0.896 257 L HN 0.102 nan 8.230 nan 0.000 0.432 258 L N -0.430 120.757 121.223 -0.059 0.000 2.083 258 L HA -0.230 4.159 4.340 0.081 0.000 0.209 258 L C 2.597 179.397 176.870 -0.117 0.000 1.083 258 L CA 1.362 56.111 54.840 -0.152 0.000 0.752 258 L CB -0.448 41.516 42.059 -0.159 0.000 0.899 258 L HN 0.209 nan 8.230 nan 0.000 0.433 259 K N 0.141 120.500 120.400 -0.068 0.000 2.147 259 K HA -0.136 4.233 4.320 0.081 0.000 0.205 259 K C 1.984 178.562 176.600 -0.038 0.000 1.049 259 K CA 1.099 57.355 56.287 -0.052 0.000 0.936 259 K CB -0.184 32.289 32.500 -0.046 0.000 0.722 259 K HN 0.280 nan 8.250 nan 0.000 0.446 260 L N 1.061 122.267 121.223 -0.028 0.000 2.362 260 L HA -0.115 4.274 4.340 0.081 0.000 0.219 260 L C 1.621 178.487 176.870 -0.008 0.000 1.134 260 L CA 0.771 55.605 54.840 -0.011 0.000 0.807 260 L CB -0.205 41.855 42.059 0.002 0.000 0.927 260 L HN 0.145 nan 8.230 nan 0.000 0.447 261 E N 0.172 120.356 120.200 -0.027 0.000 2.479 261 E HA 0.080 4.479 4.350 0.081 0.000 0.193 261 E C 1.425 178.019 176.600 -0.011 0.000 1.049 261 E CA 0.723 57.116 56.400 -0.012 0.000 0.870 261 E CB 0.581 30.246 29.700 -0.058 0.000 0.944 261 E HN 0.473 nan 8.360 nan 0.000 0.492 262 G N 1.138 109.925 108.800 -0.022 0.000 2.141 262 G HA2 -0.256 3.753 3.960 0.081 0.000 0.242 262 G HA3 -0.256 3.753 3.960 0.081 0.000 0.242 262 G C 0.273 175.159 174.900 -0.024 0.000 0.982 262 G CA 0.205 45.298 45.100 -0.012 0.000 0.662 262 G HN 0.162 nan 8.290 nan 0.000 0.527 263 V N 1.277 121.155 119.914 -0.060 0.000 2.383 263 V HA 0.401 4.570 4.120 0.081 0.000 0.275 263 V C 0.477 176.539 176.094 -0.053 0.000 1.036 263 V CA -0.291 61.968 62.300 -0.067 0.000 0.889 263 V CB 1.719 33.452 31.823 -0.150 0.000 0.985 263 V HN 0.307 nan 8.190 nan 0.000 0.459 264 D N 4.612 124.993 120.400 -0.032 0.000 2.600 264 D HA 0.197 4.886 4.640 0.081 0.000 0.226 264 D C 1.163 177.447 176.300 -0.027 0.000 1.119 264 D CA 0.291 54.278 54.000 -0.022 0.000 1.051 264 D CB 0.701 41.497 40.800 -0.006 0.000 1.106 264 D HN 0.636 nan 8.370 nan 0.000 0.491 265 A N 2.027 124.824 122.820 -0.038 0.000 2.168 265 A HA 0.384 4.753 4.320 0.081 0.000 0.215 265 A C 1.557 179.138 177.584 -0.006 0.000 1.152 265 A CA 0.800 52.816 52.037 -0.035 0.000 0.716 265 A CB -0.612 18.366 19.000 -0.037 0.000 0.794 265 A HN 0.738 nan 8.150 nan 0.000 0.465 266 G N -1.638 107.165 108.800 0.005 0.000 2.569 266 G HA2 -0.251 3.758 3.960 0.081 0.000 0.259 266 G HA3 -0.251 3.758 3.960 0.081 0.000 0.259 266 G C -0.156 174.779 174.900 0.057 0.000 1.263 266 G CA 0.299 45.445 45.100 0.076 0.000 0.928 266 G HN 0.500 nan 8.290 nan 0.000 0.572 267 Y N -0.813 119.562 120.300 0.125 0.000 2.519 267 Y HA 0.607 5.205 4.550 0.080 0.000 0.324 267 Y C 1.446 177.484 175.900 0.230 0.000 1.214 267 Y CA -0.517 57.669 58.100 0.144 0.000 1.260 267 Y CB 0.990 39.524 38.460 0.123 0.000 1.311 267 Y HN 0.749 nan 8.280 nan 0.000 0.505 268 C N 1.199 120.701 119.300 0.337 0.000 2.403 268 C HA 0.548 5.056 4.460 0.081 0.000 0.361 268 C C 0.247 175.271 174.990 0.056 0.000 1.274 268 C CA -0.598 58.569 59.018 0.249 0.000 2.433 268 C CB 0.711 28.566 27.740 0.190 0.000 2.323 268 C HN 0.713 nan 8.230 nan 0.000 0.614 269 R N 1.704 122.055 120.500 -0.248 0.000 2.312 269 R HA 0.255 4.644 4.340 0.081 0.000 0.311 269 R C -0.333 175.832 176.300 -0.225 0.000 1.004 269 R CA 0.221 56.007 56.100 -0.524 0.000 0.902 269 R CB 0.318 29.940 30.300 -1.130 0.000 1.073 269 R HN 0.628 nan 8.270 nan 0.000 0.457 270 E N 6.322 126.424 120.200 -0.163 0.000 2.324 270 E HA 0.081 4.480 4.350 0.081 0.000 0.271 270 E C -1.760 174.793 176.600 -0.079 0.000 1.028 270 E CA -1.413 54.937 56.400 -0.085 0.000 0.890 270 E CB 1.152 30.814 29.700 -0.064 0.000 1.004 270 E HN 0.576 nan 8.360 nan 0.000 0.431 271 P HA 0.116 nan 4.420 nan 0.000 0.267 271 P C 0.425 177.727 177.300 0.004 0.000 1.289 271 P CA 0.161 63.253 63.100 -0.014 0.000 0.866 271 P CB 0.530 32.227 31.700 -0.005 0.000 1.309 272 M N 0.155 119.761 119.600 0.011 0.000 2.240 272 M HA 0.109 4.637 4.480 0.081 0.000 0.333 272 M C 0.361 176.685 176.300 0.041 0.000 1.110 272 M CA 0.604 55.930 55.300 0.043 0.000 1.173 272 M CB 0.115 32.768 32.600 0.088 0.000 1.458 272 M HN -0.232 nan 8.290 nan 0.000 0.458 273 T N 1.563 116.148 114.554 0.051 0.000 2.829 273 T HA 0.032 4.431 4.350 0.081 0.000 0.293 273 T C 1.275 176.027 174.700 0.087 0.000 0.970 273 T CA -0.083 62.051 62.100 0.057 0.000 1.168 273 T CB 0.350 69.249 68.868 0.051 0.000 0.911 273 T HN 0.856 nan 8.240 nan 0.000 0.535 274 S N 2.807 118.570 115.700 0.106 0.000 2.425 274 S HA 0.046 4.565 4.470 0.081 0.000 0.225 274 S C 0.719 175.481 174.600 0.270 0.000 1.024 274 S CA 0.234 58.548 58.200 0.190 0.000 0.951 274 S CB 0.093 63.398 63.200 0.175 0.000 0.796 274 S HN 0.637 nan 8.310 nan 0.000 0.498 275 K N 1.231 121.752 120.400 0.202 0.000 2.221 275 K HA 0.665 5.034 4.320 0.081 0.000 0.258 275 K C -0.674 175.952 176.600 0.044 0.000 0.944 275 K CA -0.700 55.658 56.287 0.120 0.000 0.823 275 K CB 1.667 34.275 32.500 0.179 0.000 1.113 275 K HN 0.243 nan 8.250 nan 0.000 0.431 276 A N 2.351 125.164 122.820 -0.012 0.000 2.407 276 A HA 0.231 4.600 4.320 0.081 0.000 0.248 276 A C 0.277 177.864 177.584 0.005 0.000 1.082 276 A CA -0.238 51.798 52.037 -0.001 0.000 0.785 276 A CB 0.095 19.082 19.000 -0.020 0.000 1.020 276 A HN 0.872 nan 8.150 nan 0.000 0.489 277 T N -0.764 113.798 114.554 0.013 0.000 2.754 277 T HA 0.475 4.874 4.350 0.081 0.000 0.286 277 T C 1.386 176.091 174.700 0.008 0.000 0.997 277 T CA -0.015 62.094 62.100 0.014 0.000 0.982 277 T CB 0.907 69.785 68.868 0.017 0.000 1.027 277 T HN 1.198 nan 8.240 nan 0.000 0.529 278 A N 0.472 123.297 122.820 0.009 0.000 1.933 278 A HA -0.058 4.311 4.320 0.081 0.000 0.218 278 A C 2.146 179.734 177.584 0.008 0.000 1.175 278 A CA 1.683 53.724 52.037 0.007 0.000 0.628 278 A CB -1.031 17.974 19.000 0.008 0.000 0.814 278 A HN 0.931 nan 8.150 nan 0.000 0.444 279 E N 0.039 120.246 120.200 0.011 0.000 2.072 279 E HA -0.185 4.214 4.350 0.081 0.000 0.191 279 E C 2.148 178.757 176.600 0.014 0.000 0.985 279 E CA 1.474 57.882 56.400 0.012 0.000 0.801 279 E CB -0.307 29.401 29.700 0.013 0.000 0.750 279 E HN 0.749 nan 8.360 nan 0.000 0.452 280 Q N 0.154 119.962 119.800 0.014 0.000 2.119 280 Q HA -0.105 4.284 4.340 0.081 0.000 0.201 280 Q C 2.257 178.265 176.000 0.014 0.000 0.972 280 Q CA 1.261 57.074 55.803 0.016 0.000 0.847 280 Q CB 0.001 28.748 28.738 0.015 0.000 0.903 280 Q HN 0.166 nan 8.270 nan 0.000 0.433 281 V N 0.795 120.713 119.914 0.007 0.000 2.307 281 V HA -0.273 3.896 4.120 0.081 0.000 0.245 281 V C 2.248 178.347 176.094 0.009 0.000 1.045 281 V CA 1.828 64.130 62.300 0.003 0.000 1.024 281 V CB -0.940 30.880 31.823 -0.006 0.000 0.651 281 V HN 0.396 nan 8.190 nan 0.000 0.449 282 A N 0.139 122.965 122.820 0.010 0.000 1.902 282 A HA -0.275 4.094 4.320 0.081 0.000 0.217 282 A C 2.230 179.825 177.584 0.018 0.000 1.181 282 A CA 2.358 54.402 52.037 0.011 0.000 0.623 282 A CB -0.484 18.523 19.000 0.010 0.000 0.818 282 A HN 0.491 nan 8.150 nan 0.000 0.443 283 K N 0.161 120.574 120.400 0.023 0.000 2.097 283 K HA 0.066 4.435 4.320 0.081 0.000 0.205 283 K C 1.962 178.588 176.600 0.045 0.000 1.050 283 K CA 1.528 57.836 56.287 0.034 0.000 0.938 283 K CB -0.537 31.985 32.500 0.036 0.000 0.718 283 K HN 0.303 nan 8.250 nan 0.000 0.442 284 A N 0.961 123.804 122.820 0.038 0.000 1.908 284 A HA -0.203 4.166 4.320 0.081 0.000 0.218 284 A C 1.939 179.550 177.584 0.045 0.000 1.181 284 A CA 1.967 54.031 52.037 0.046 0.000 0.627 284 A CB -0.472 18.547 19.000 0.031 0.000 0.818 284 A HN 0.388 nan 8.150 nan 0.000 0.445 285 K N -0.759 119.659 120.400 0.028 0.000 2.097 285 K HA -0.159 4.210 4.320 0.081 0.000 0.205 285 K C 1.789 178.400 176.600 0.019 0.000 1.050 285 K CA 1.475 57.774 56.287 0.021 0.000 0.938 285 K CB -0.193 32.314 32.500 0.011 0.000 0.718 285 K HN 0.589 nan 8.250 nan 0.000 0.442 286 D N 0.771 121.184 120.400 0.021 0.000 2.117 286 D HA -0.107 4.582 4.640 0.081 0.000 0.198 286 D C 1.716 178.025 176.300 0.015 0.000 0.982 286 D CA 0.874 54.879 54.000 0.008 0.000 0.828 286 D CB 0.107 40.916 40.800 0.015 0.000 0.967 286 D HN 0.042 nan 8.370 nan 0.000 0.464 287 L N 0.073 121.347 121.223 0.084 0.000 2.093 287 L HA -0.115 4.274 4.340 0.081 0.000 0.208 287 L C 2.539 179.512 176.870 0.172 0.000 1.085 287 L CA 1.090 56.050 54.840 0.200 0.000 0.755 287 L CB -0.458 41.743 42.059 0.236 0.000 0.904 287 L HN 0.058 nan 8.230 nan 0.000 0.435 288 K N 0.567 121.028 120.400 0.101 0.000 2.026 288 K HA -0.187 4.182 4.320 0.081 0.000 0.208 288 K C 2.179 178.797 176.600 0.031 0.000 1.048 288 K CA 1.406 57.742 56.287 0.082 0.000 0.929 288 K CB -0.140 32.394 32.500 0.056 0.000 0.713 288 K HN 0.227 nan 8.250 nan 0.000 0.439 289 A N 1.326 124.139 122.820 -0.011 0.000 1.908 289 A HA -0.201 4.168 4.320 0.081 0.000 0.218 289 A C 1.954 179.462 177.584 -0.125 0.000 1.181 289 A CA 1.937 53.944 52.037 -0.050 0.000 0.627 289 A CB -0.411 18.558 19.000 -0.052 0.000 0.818 289 A HN 0.361 nan 8.150 nan 0.000 0.445 290 K N -2.063 118.186 120.400 -0.251 0.000 2.103 290 K HA 0.013 4.381 4.320 0.081 0.000 0.204 290 K C 1.026 177.240 176.600 -0.643 0.000 1.052 290 K CA 1.475 57.418 56.287 -0.572 0.000 0.945 290 K CB -0.113 31.780 32.500 -1.010 0.000 0.722 290 K HN 0.534 nan 8.250 nan 0.000 0.443 291 F N -0.941 119.031 119.950 0.037 0.000 2.752 291 F HA 0.251 4.827 4.527 0.082 0.000 0.310 291 F C 0.755 176.585 175.800 0.050 0.000 1.097 291 F CA -0.046 57.981 58.000 0.045 0.000 1.238 291 F CB 0.630 39.661 39.000 0.051 0.000 1.061 291 F HN -0.214 nan 8.300 nan 0.000 0.591 292 L N -0.443 120.890 121.223 0.184 0.000 3.186 292 L HA 0.365 4.754 4.340 0.081 0.000 0.292 292 L C -0.135 176.787 176.870 0.087 0.000 1.303 292 L CA 0.082 55.007 54.840 0.142 0.000 0.940 292 L CB 0.202 42.352 42.059 0.151 0.000 1.358 292 L HN -0.101 nan 8.230 nan 0.000 0.581 293 S N 0.000 115.736 115.700 0.060 0.000 2.498 293 S HA 0.000 4.519 4.470 0.081 0.000 0.327 293 S CA 0.000 58.220 58.200 0.034 0.000 1.107 293 S CB 0.000 63.203 63.200 0.006 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517