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 1f5z_1_B 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 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.319 55.300 0.033 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 R N 1.065 121.597 120.500 0.054 0.000 2.734 2 R HA 0.119 4.462 4.340 0.005 0.000 0.266 2 R C -0.252 176.108 176.300 0.100 0.000 1.044 2 R CA 0.128 56.268 56.100 0.066 0.000 1.128 2 R CB 0.479 30.817 30.300 0.064 0.000 1.010 2 R HN 0.614 nan 8.270 nan 0.000 0.461 3 D N 3.420 123.879 120.400 0.100 0.000 2.417 3 D HA -0.015 4.627 4.640 0.005 0.000 0.250 3 D C 0.230 176.668 176.300 0.229 0.000 1.166 3 D CA 0.330 54.408 54.000 0.130 0.000 0.881 3 D CB 0.681 41.539 40.800 0.096 0.000 1.164 3 D HN 0.496 nan 8.370 nan 0.000 0.467 4 L N 3.269 124.671 121.223 0.298 0.000 2.769 4 L HA 0.171 4.513 4.340 0.005 0.000 0.240 4 L C 1.063 178.307 176.870 0.624 0.000 1.163 4 L CA -0.206 54.936 54.840 0.504 0.000 0.962 4 L CB -0.004 42.335 42.059 0.468 0.000 1.258 4 L HN 0.140 nan 8.230 nan 0.000 0.513 5 K N 0.358 120.985 120.400 0.378 0.000 2.098 5 K HA 0.642 4.965 4.320 0.005 0.000 0.244 5 K C 0.603 177.408 176.600 0.342 0.000 1.014 5 K CA 0.237 56.683 56.287 0.266 0.000 0.917 5 K CB 1.061 33.626 32.500 0.108 0.000 1.072 5 K HN 0.070 nan 8.250 nan 0.000 0.477 6 G N 0.154 109.068 108.800 0.189 0.000 2.472 6 G HA2 -0.158 3.805 3.960 0.005 0.000 0.205 6 G HA3 -0.158 3.805 3.960 0.005 0.000 0.205 6 G C -1.032 173.878 174.900 0.016 0.000 1.270 6 G CA -0.919 44.193 45.100 0.020 0.000 0.974 6 G HN 0.376 nan 8.290 nan 0.000 0.542 7 I N 0.886 121.403 120.570 -0.089 0.000 2.304 7 I HA 0.549 4.721 4.170 0.005 0.000 0.291 7 I C -0.532 175.606 176.117 0.035 0.000 1.018 7 I CA -0.346 60.896 61.300 -0.095 0.000 1.260 7 I CB 0.176 37.995 38.000 -0.301 0.000 1.390 7 I HN 0.315 nan 8.210 nan 0.000 0.475 8 F N 3.405 123.433 119.950 0.130 0.000 2.467 8 F HA 0.334 4.864 4.527 0.005 0.000 0.336 8 F C 0.829 176.791 175.800 0.269 0.000 1.123 8 F CA -0.452 57.646 58.000 0.163 0.000 0.964 8 F CB 1.807 40.866 39.000 0.099 0.000 1.136 8 F HN 0.277 nan 8.300 nan 0.000 0.447 9 S N 2.259 118.159 115.700 0.334 0.000 2.523 9 S HA 0.554 5.027 4.470 0.005 0.000 0.275 9 S C 0.035 174.768 174.600 0.222 0.000 1.281 9 S CA -0.695 57.663 58.200 0.263 0.000 1.050 9 S CB 0.857 64.175 63.200 0.197 0.000 0.937 9 S HN 0.688 nan 8.310 nan 0.000 0.492 10 A N 3.913 126.801 122.820 0.113 0.000 2.410 10 A HA 0.306 4.629 4.320 0.005 0.000 0.292 10 A C 0.052 177.727 177.584 0.152 0.000 1.232 10 A CA -0.438 51.706 52.037 0.178 0.000 0.893 10 A CB -0.409 18.638 19.000 0.079 0.000 1.131 10 A HN 0.739 nan 8.150 nan 0.000 0.530 11 L N 3.830 125.161 121.223 0.181 0.000 2.615 11 L HA 0.164 4.506 4.340 0.005 0.000 0.271 11 L C -0.258 176.666 176.870 0.090 0.000 1.183 11 L CA 0.498 55.410 54.840 0.119 0.000 0.933 11 L CB -0.300 41.824 42.059 0.108 0.000 1.199 11 L HN 0.577 nan 8.230 nan 0.000 0.487 12 L N 5.384 126.649 121.223 0.070 0.000 2.399 12 L HA 0.506 4.849 4.340 0.005 0.000 0.266 12 L C -0.118 176.755 176.870 0.004 0.000 1.114 12 L CA 0.008 54.891 54.840 0.072 0.000 0.804 12 L CB 1.512 43.614 42.059 0.071 0.000 1.146 12 L HN 0.358 nan 8.230 nan 0.000 0.451 13 V N 0.427 120.316 119.914 -0.042 0.000 2.715 13 V HA 0.423 4.545 4.120 0.005 0.000 0.310 13 V C -0.152 175.681 176.094 -0.434 0.000 1.054 13 V CA -0.739 61.395 62.300 -0.277 0.000 0.928 13 V CB 1.958 33.520 31.823 -0.434 0.000 1.007 13 V HN 0.737 nan 8.190 nan 0.000 0.437 14 S N 3.364 118.805 115.700 -0.432 0.000 2.465 14 S HA 0.685 5.157 4.470 0.005 0.000 0.279 14 S C -0.962 173.327 174.600 -0.517 0.000 1.201 14 S CA -0.294 57.716 58.200 -0.315 0.000 1.053 14 S CB -0.200 62.913 63.200 -0.144 0.000 0.953 14 S HN 0.357 nan 8.310 nan 0.000 0.488 15 F N 3.377 123.381 119.950 0.090 0.000 2.538 15 F HA 0.513 5.042 4.527 0.005 0.000 0.325 15 F C 0.941 176.829 175.800 0.147 0.000 1.066 15 F CA -1.142 56.911 58.000 0.089 0.000 0.946 15 F CB 1.069 40.113 39.000 0.074 0.000 1.199 15 F HN 0.430 nan 8.300 nan 0.000 0.473 16 N N 0.663 119.524 118.700 0.268 0.000 2.379 16 N HA 0.038 4.781 4.740 0.005 0.000 0.260 16 N C 1.118 176.601 175.510 -0.046 0.000 1.254 16 N CA -0.236 52.895 53.050 0.135 0.000 0.958 16 N CB 0.482 39.005 38.487 0.060 0.000 1.208 16 N HN 0.772 nan 8.380 nan 0.000 0.532 17 E N 0.172 120.165 120.200 -0.345 0.000 2.130 17 E HA -0.238 4.114 4.350 0.005 0.000 0.196 17 E C 0.253 176.703 176.600 -0.249 0.000 0.998 17 E CA 1.474 57.535 56.400 -0.566 0.000 0.806 17 E CB 0.029 29.436 29.700 -0.488 0.000 0.738 17 E HN 0.571 nan 8.360 nan 0.000 0.459 18 D N -1.582 118.739 120.400 -0.132 0.000 2.336 18 D HA 0.021 4.664 4.640 0.005 0.000 0.229 18 D C 1.225 177.493 176.300 -0.053 0.000 1.061 18 D CA 0.859 54.811 54.000 -0.080 0.000 0.875 18 D CB 0.239 41.008 40.800 -0.051 0.000 0.904 18 D HN 0.345 nan 8.370 nan 0.000 0.525 19 G N 0.066 108.848 108.800 -0.031 0.000 2.225 19 G HA2 -0.296 3.666 3.960 0.005 0.000 0.254 19 G HA3 -0.296 3.666 3.960 0.005 0.000 0.254 19 G C 0.588 175.534 174.900 0.077 0.000 0.988 19 G CA 0.564 45.640 45.100 -0.040 0.000 0.625 19 G HN 0.786 nan 8.290 nan 0.000 0.527 20 T N -0.374 114.243 114.554 0.106 0.000 2.813 20 T HA 0.622 4.974 4.350 0.005 0.000 0.297 20 T C 0.830 175.679 174.700 0.248 0.000 1.036 20 T CA -0.331 61.853 62.100 0.140 0.000 1.044 20 T CB 1.604 70.513 68.868 0.069 0.000 0.993 20 T HN 0.488 nan 8.240 nan 0.000 0.535 21 I N 2.542 123.222 120.570 0.182 0.000 2.588 21 I HA 0.129 4.302 4.170 0.005 0.000 0.283 21 I C 0.801 176.921 176.117 0.005 0.000 1.119 21 I CA -0.211 61.122 61.300 0.055 0.000 1.419 21 I CB 0.339 38.333 38.000 -0.009 0.000 1.394 21 I HN 0.655 nan 8.210 nan 0.000 0.562 22 N N 5.767 124.433 118.700 -0.056 0.000 2.527 22 N HA 0.053 4.796 4.740 0.005 0.000 0.236 22 N C 0.634 176.115 175.510 -0.048 0.000 0.999 22 N CA -0.187 52.850 53.050 -0.022 0.000 0.935 22 N CB 0.815 39.309 38.487 0.011 0.000 1.132 22 N HN 0.660 nan 8.380 nan 0.000 0.511 23 E N 3.533 123.717 120.200 -0.026 0.000 2.031 23 E HA -0.246 4.106 4.350 0.005 0.000 0.193 23 E C 1.318 177.907 176.600 -0.018 0.000 0.994 23 E CA 1.170 57.556 56.400 -0.024 0.000 0.800 23 E CB 0.120 29.817 29.700 -0.005 0.000 0.752 23 E HN 0.624 nan 8.360 nan 0.000 0.447 24 K N -0.247 120.149 120.400 -0.007 0.000 2.032 24 K HA -0.156 4.167 4.320 0.005 0.000 0.209 24 K C 2.129 178.724 176.600 -0.009 0.000 1.048 24 K CA 1.627 57.913 56.287 -0.003 0.000 0.927 24 K CB -0.469 32.034 32.500 0.005 0.000 0.712 24 K HN 0.252 nan 8.250 nan 0.000 0.441 25 G N 1.589 110.379 108.800 -0.016 0.000 2.418 25 G HA2 -0.249 3.714 3.960 0.005 0.000 0.217 25 G HA3 -0.249 3.714 3.960 0.005 0.000 0.217 25 G C 1.416 176.292 174.900 -0.040 0.000 1.158 25 G CA 0.786 45.871 45.100 -0.025 0.000 0.771 25 G HN 0.327 nan 8.290 nan 0.000 0.545 26 L N 0.625 121.812 121.223 -0.060 0.000 2.046 26 L HA 0.072 4.415 4.340 0.005 0.000 0.208 26 L C 2.823 179.678 176.870 -0.025 0.000 1.077 26 L CA 1.645 56.444 54.840 -0.067 0.000 0.747 26 L CB -0.547 41.458 42.059 -0.092 0.000 0.896 26 L HN 0.133 nan 8.230 nan 0.000 0.432 27 R N -0.957 119.535 120.500 -0.013 0.000 2.096 27 R HA -0.151 4.192 4.340 0.005 0.000 0.235 27 R C 2.258 178.566 176.300 0.013 0.000 1.127 27 R CA 1.689 57.791 56.100 0.003 0.000 0.968 27 R CB -0.355 29.948 30.300 0.004 0.000 0.861 27 R HN 0.571 nan 8.270 nan 0.000 0.440 28 Q N 0.350 120.155 119.800 0.009 0.000 2.119 28 Q HA -0.111 4.231 4.340 0.005 0.000 0.201 28 Q C 2.159 178.185 176.000 0.044 0.000 0.972 28 Q CA 1.196 57.013 55.803 0.023 0.000 0.847 28 Q CB -0.053 28.690 28.738 0.009 0.000 0.903 28 Q HN 0.381 nan 8.270 nan 0.000 0.433 29 I N 0.441 121.025 120.570 0.023 0.000 2.179 29 I HA -0.309 3.864 4.170 0.005 0.000 0.242 29 I C 2.161 178.328 176.117 0.083 0.000 1.088 29 I CA 1.190 62.516 61.300 0.044 0.000 1.357 29 I CB -0.262 37.743 38.000 0.009 0.000 1.051 29 I HN 0.208 nan 8.210 nan 0.000 0.409 30 I N 0.119 120.720 120.570 0.052 0.000 2.127 30 I HA -0.298 3.875 4.170 0.005 0.000 0.241 30 I C 2.787 178.932 176.117 0.046 0.000 1.075 30 I CA 1.268 62.596 61.300 0.047 0.000 1.334 30 I CB -0.466 37.553 38.000 0.030 0.000 1.040 30 I HN 0.171 nan 8.210 nan 0.000 0.405 31 R N -0.073 120.454 120.500 0.045 0.000 2.091 31 R HA -0.255 4.087 4.340 0.005 0.000 0.238 31 R C 2.308 178.641 176.300 0.055 0.000 1.136 31 R CA 1.970 58.093 56.100 0.038 0.000 0.959 31 R CB -1.102 29.221 30.300 0.039 0.000 0.856 31 R HN 0.501 nan 8.270 nan 0.000 0.437 32 H N 1.126 120.197 119.070 0.002 0.000 2.387 32 H HA -0.040 4.519 4.556 0.005 0.000 0.299 32 H C 1.853 177.186 175.328 0.007 0.000 1.099 32 H CA 1.848 57.899 56.048 0.006 0.000 1.315 32 H CB -0.008 29.760 29.762 0.010 0.000 1.380 32 H HN 0.151 nan 8.280 nan 0.000 0.513 33 N N 0.110 118.825 118.700 0.025 0.000 2.080 33 N HA -0.128 4.615 4.740 0.005 0.000 0.189 33 N C 2.108 177.576 175.510 -0.071 0.000 1.036 33 N CA 1.709 54.750 53.050 -0.015 0.000 0.846 33 N CB -0.088 38.432 38.487 0.055 0.000 1.015 33 N HN 0.415 nan 8.380 nan 0.000 0.423 34 I N 1.339 121.879 120.570 -0.050 0.000 2.202 34 I HA -0.223 3.949 4.170 0.005 0.000 0.242 34 I C 1.379 177.448 176.117 -0.079 0.000 1.091 34 I CA 1.198 62.459 61.300 -0.064 0.000 1.368 34 I CB -0.229 37.743 38.000 -0.046 0.000 1.058 34 I HN 0.002 nan 8.210 nan 0.000 0.410 35 D N 0.517 120.870 120.400 -0.080 0.000 2.183 35 D HA -0.066 4.577 4.640 0.005 0.000 0.205 35 D C 2.118 178.351 176.300 -0.112 0.000 0.962 35 D CA 0.929 54.883 54.000 -0.077 0.000 0.849 35 D CB 0.006 40.777 40.800 -0.048 0.000 0.978 35 D HN 0.268 nan 8.370 nan 0.000 0.488 36 K N -0.058 120.223 120.400 -0.199 0.000 2.240 36 K HA 0.210 4.533 4.320 0.005 0.000 0.202 36 K C 1.846 178.305 176.600 -0.235 0.000 1.053 36 K CA 0.235 56.374 56.287 -0.246 0.000 0.973 36 K CB -0.090 32.158 32.500 -0.421 0.000 0.924 36 K HN 0.078 nan 8.250 nan 0.000 0.477 37 M N 1.578 121.008 119.600 -0.282 0.000 2.619 37 M HA 0.039 4.522 4.480 0.005 0.000 0.251 37 M C -0.258 175.975 176.300 -0.113 0.000 1.106 37 M CA 0.638 55.844 55.300 -0.158 0.000 1.086 37 M CB -0.648 31.895 32.600 -0.096 0.000 1.465 37 M HN 0.016 nan 8.290 nan 0.000 0.506 38 K N 0.521 120.853 120.400 -0.114 0.000 3.071 38 K HA -0.121 4.202 4.320 0.005 0.000 0.262 38 K C -0.035 176.502 176.600 -0.106 0.000 0.977 38 K CA 0.431 56.661 56.287 -0.096 0.000 0.721 38 K CB -2.950 29.502 32.500 -0.080 0.000 1.293 38 K HN 0.494 nan 8.250 nan 0.000 0.475 39 V N -2.284 117.564 119.914 -0.110 0.000 3.096 39 V HA 0.104 4.227 4.120 0.005 0.000 0.306 39 V C 1.560 177.534 176.094 -0.200 0.000 1.088 39 V CA -0.066 62.149 62.300 -0.141 0.000 1.129 39 V CB 0.953 32.708 31.823 -0.112 0.000 1.014 39 V HN 0.152 nan 8.190 nan 0.000 0.486 40 D N 2.229 122.461 120.400 -0.281 0.000 2.234 40 D HA 0.221 4.864 4.640 0.005 0.000 0.205 40 D C 0.758 176.714 176.300 -0.573 0.000 0.962 40 D CA 1.815 55.613 54.000 -0.336 0.000 0.855 40 D CB 0.578 41.222 40.800 -0.260 0.000 0.951 40 D HN 0.965 nan 8.370 nan 0.000 0.500 41 G N -0.684 107.565 108.800 -0.917 0.000 2.600 41 G HA2 0.554 4.517 3.960 0.005 0.000 0.293 41 G HA3 0.554 4.517 3.960 0.005 0.000 0.293 41 G C -1.833 172.806 174.900 -0.436 0.000 1.408 41 G CA -0.706 43.837 45.100 -0.928 0.000 0.782 41 G HN 0.018 nan 8.290 nan 0.000 0.482 42 L N 0.014 121.233 121.223 -0.007 0.000 2.362 42 L HA 0.484 4.827 4.340 0.005 0.000 0.271 42 L C -1.446 175.706 176.870 0.471 0.000 1.002 42 L CA -0.998 53.985 54.840 0.238 0.000 0.818 42 L CB 2.572 44.721 42.059 0.149 0.000 1.298 42 L HN 0.619 nan 8.230 nan 0.000 0.420 43 Y N 3.343 123.829 120.300 0.310 0.000 2.491 43 Y HA 0.528 5.080 4.550 0.004 0.000 0.334 43 Y C -0.716 175.294 175.900 0.183 0.000 0.969 43 Y CA -0.617 57.611 58.100 0.214 0.000 1.241 43 Y CB 1.051 39.575 38.460 0.106 0.000 1.105 43 Y HN 0.196 nan 8.280 nan 0.000 0.503 44 V N 5.148 125.041 119.914 -0.036 0.000 2.483 44 V HA 0.586 4.709 4.120 0.005 0.000 0.295 44 V C 0.720 176.756 176.094 -0.096 0.000 1.035 44 V CA -0.124 62.196 62.300 0.033 0.000 0.896 44 V CB 1.180 33.157 31.823 0.257 0.000 0.986 44 V HN 0.991 nan 8.190 nan 0.000 0.447 45 G N 3.231 111.929 108.800 -0.169 0.000 2.137 45 G HA2 -0.121 3.842 3.960 0.005 0.000 0.237 45 G HA3 -0.121 3.842 3.960 0.005 0.000 0.237 45 G C 0.429 175.232 174.900 -0.161 0.000 1.002 45 G CA 0.016 44.951 45.100 -0.275 0.000 0.702 45 G HN 1.320 nan 8.290 nan 0.000 0.515 46 G N -0.699 108.100 108.800 -0.001 0.000 2.537 46 G HA2 0.596 4.559 3.960 0.005 0.000 0.297 46 G HA3 0.596 4.559 3.960 0.005 0.000 0.297 46 G C 1.267 176.320 174.900 0.254 0.000 1.310 46 G CA 0.848 46.096 45.100 0.247 0.000 1.027 46 G HN 0.659 nan 8.290 nan 0.000 0.505 47 S N -0.567 115.395 115.700 0.436 0.000 2.365 47 S HA -0.192 4.281 4.470 0.005 0.000 0.225 47 S C 2.509 177.339 174.600 0.383 0.000 1.039 47 S CA 2.098 60.559 58.200 0.435 0.000 1.033 47 S CB -0.611 62.827 63.200 0.397 0.000 0.887 47 S HN 0.651 nan 8.310 nan 0.000 0.447 48 T N 1.498 116.259 114.554 0.346 0.000 2.849 48 T HA -0.060 4.293 4.350 0.005 0.000 0.270 48 T C 1.816 176.734 174.700 0.363 0.000 1.066 48 T CA 1.250 63.560 62.100 0.350 0.000 1.130 48 T CB -0.642 68.305 68.868 0.131 0.000 0.864 48 T HN 0.581 nan 8.240 nan 0.000 0.481 49 G N 0.454 109.395 108.800 0.234 0.000 2.956 49 G HA2 0.073 4.035 3.960 0.005 0.000 0.207 49 G HA3 0.073 4.035 3.960 0.005 0.000 0.207 49 G C 0.290 175.311 174.900 0.202 0.000 1.162 49 G CA 0.037 45.234 45.100 0.163 0.000 0.796 49 G HN 0.609 nan 8.290 nan 0.000 0.527 50 E N -0.831 119.499 120.200 0.217 0.000 2.791 50 E HA -0.267 4.086 4.350 0.005 0.000 0.271 50 E C 1.486 178.110 176.600 0.041 0.000 1.044 50 E CA 0.443 56.914 56.400 0.120 0.000 0.814 50 E CB -1.318 28.466 29.700 0.139 0.000 1.400 50 E HN 0.606 nan 8.360 nan 0.000 0.423 51 N N 0.205 118.870 118.700 -0.059 0.000 2.094 51 N HA -0.186 4.557 4.740 0.005 0.000 0.191 51 N C 1.295 176.603 175.510 -0.336 0.000 1.023 51 N CA 1.679 54.555 53.050 -0.290 0.000 0.857 51 N CB -0.159 37.992 38.487 -0.560 0.000 1.013 51 N HN 0.249 nan 8.380 nan 0.000 0.426 52 F N 0.614 120.590 119.950 0.043 0.000 2.699 52 F HA 0.145 4.675 4.527 0.004 0.000 0.298 52 F C 2.057 177.872 175.800 0.024 0.000 1.154 52 F CA 0.446 58.486 58.000 0.066 0.000 1.457 52 F CB -0.118 38.939 39.000 0.095 0.000 1.106 52 F HN 0.026 nan 8.300 nan 0.000 0.585 53 M N -0.371 119.273 119.600 0.073 0.000 2.495 53 M HA 0.159 4.641 4.480 0.005 0.000 0.237 53 M C 0.111 176.382 176.300 -0.048 0.000 1.131 53 M CA 0.380 55.675 55.300 -0.008 0.000 1.032 53 M CB 0.186 32.733 32.600 -0.087 0.000 1.513 53 M HN -0.053 nan 8.290 nan 0.000 0.488 54 L N -0.422 120.777 121.223 -0.040 0.000 2.358 54 L HA 0.445 4.788 4.340 0.005 0.000 0.268 54 L C 0.740 177.588 176.870 -0.036 0.000 1.032 54 L CA -0.866 53.946 54.840 -0.047 0.000 0.805 54 L CB 1.564 43.597 42.059 -0.042 0.000 1.253 54 L HN 0.098 nan 8.230 nan 0.000 0.452 55 S N -1.087 114.592 115.700 -0.035 0.000 2.632 55 S HA 0.139 4.612 4.470 0.005 0.000 0.267 55 S C 0.973 175.546 174.600 -0.046 0.000 1.276 55 S CA -0.382 57.798 58.200 -0.034 0.000 0.998 55 S CB 1.323 64.502 63.200 -0.033 0.000 0.953 55 S HN 0.641 nan 8.310 nan 0.000 0.547 56 T N 1.563 116.090 114.554 -0.045 0.000 2.699 56 T HA -0.125 4.228 4.350 0.005 0.000 0.268 56 T C 1.578 176.227 174.700 -0.085 0.000 1.036 56 T CA 1.762 63.828 62.100 -0.058 0.000 1.147 56 T CB -0.489 68.347 68.868 -0.055 0.000 0.862 56 T HN 0.665 nan 8.240 nan 0.000 0.446 57 E N 1.045 121.196 120.200 -0.081 0.000 2.153 57 E HA -0.104 4.249 4.350 0.005 0.000 0.194 57 E C 2.203 178.756 176.600 -0.078 0.000 0.988 57 E CA 0.909 57.254 56.400 -0.093 0.000 0.811 57 E CB -0.199 29.461 29.700 -0.067 0.000 0.746 57 E HN 0.638 nan 8.360 nan 0.000 0.466 58 E N 0.709 120.874 120.200 -0.058 0.000 2.072 58 E HA -0.106 4.247 4.350 0.005 0.000 0.190 58 E C 2.019 178.564 176.600 -0.092 0.000 0.982 58 E CA 0.747 57.121 56.400 -0.042 0.000 0.803 58 E CB 0.069 29.763 29.700 -0.010 0.000 0.755 58 E HN 0.129 nan 8.360 nan 0.000 0.453 59 K N 0.792 121.112 120.400 -0.133 0.000 2.097 59 K HA -0.140 4.182 4.320 0.005 0.000 0.206 59 K C 2.047 178.504 176.600 -0.238 0.000 1.049 59 K CA 1.063 57.191 56.287 -0.265 0.000 0.933 59 K CB 0.018 32.402 32.500 -0.193 0.000 0.717 59 K HN -0.036 nan 8.250 nan 0.000 0.442 60 K N 0.590 120.945 120.400 -0.075 0.000 2.057 60 K HA -0.105 4.218 4.320 0.005 0.000 0.206 60 K C 2.035 178.716 176.600 0.136 0.000 1.050 60 K CA 0.914 57.200 56.287 -0.002 0.000 0.935 60 K CB 0.103 32.319 32.500 -0.474 0.000 0.715 60 K HN 0.060 nan 8.250 nan 0.000 0.439 61 E N 0.988 121.198 120.200 0.015 0.000 2.077 61 E HA -0.159 4.194 4.350 0.005 0.000 0.193 61 E C 2.001 178.633 176.600 0.053 0.000 0.989 61 E CA 1.056 57.487 56.400 0.052 0.000 0.800 61 E CB -0.134 29.571 29.700 0.008 0.000 0.746 61 E HN 0.325 nan 8.360 nan 0.000 0.452 62 I N 0.208 120.746 120.570 -0.054 0.000 2.226 62 I HA -0.267 3.906 4.170 0.005 0.000 0.245 62 I C 2.143 178.253 176.117 -0.011 0.000 1.100 62 I CA 0.847 62.080 61.300 -0.112 0.000 1.374 62 I CB -0.277 37.566 38.000 -0.261 0.000 1.057 62 I HN -0.005 nan 8.210 nan 0.000 0.413 63 F N 0.826 120.842 119.950 0.110 0.000 2.126 63 F HA -0.204 4.326 4.527 0.005 0.000 0.299 63 F C 2.707 178.663 175.800 0.261 0.000 1.096 63 F CA 1.429 59.535 58.000 0.176 0.000 1.255 63 F CB -0.863 38.213 39.000 0.126 0.000 0.997 63 F HN -0.048 nan 8.300 nan 0.000 0.479 64 R N 0.560 121.312 120.500 0.420 0.000 2.070 64 R HA -0.158 4.184 4.340 0.005 0.000 0.233 64 R C 2.305 178.707 176.300 0.171 0.000 1.137 64 R CA 1.774 58.038 56.100 0.274 0.000 0.945 64 R CB -0.547 29.913 30.300 0.268 0.000 0.845 64 R HN 0.254 nan 8.270 nan 0.000 0.430 65 I N 0.574 121.226 120.570 0.136 0.000 2.163 65 I HA -0.273 3.900 4.170 0.005 0.000 0.243 65 I C 2.581 178.746 176.117 0.081 0.000 1.085 65 I CA 1.427 62.775 61.300 0.080 0.000 1.347 65 I CB -0.393 37.632 38.000 0.042 0.000 1.044 65 I HN 0.307 nan 8.210 nan 0.000 0.408 66 A N 0.647 123.541 122.820 0.124 0.000 1.902 66 A HA -0.258 4.064 4.320 0.005 0.000 0.217 66 A C 2.271 179.896 177.584 0.068 0.000 1.181 66 A CA 2.046 54.154 52.037 0.118 0.000 0.623 66 A CB -0.447 18.671 19.000 0.196 0.000 0.818 66 A HN 0.281 nan 8.150 nan 0.000 0.443 67 K N 0.447 120.893 120.400 0.077 0.000 2.097 67 K HA -0.160 4.163 4.320 0.005 0.000 0.205 67 K C 1.584 178.154 176.600 -0.051 0.000 1.050 67 K CA 1.956 58.191 56.287 -0.086 0.000 0.938 67 K CB -0.509 31.912 32.500 -0.131 0.000 0.718 67 K HN 0.430 nan 8.250 nan 0.000 0.442 68 D N -0.205 120.195 120.400 -0.000 0.000 2.117 68 D HA -0.177 4.466 4.640 0.005 0.000 0.197 68 D C 1.767 178.063 176.300 -0.006 0.000 0.987 68 D CA 1.308 55.308 54.000 -0.001 0.000 0.829 68 D CB -0.039 40.774 40.800 0.021 0.000 0.961 68 D HN 0.338 nan 8.370 nan 0.000 0.460 69 E N -0.396 119.805 120.200 0.002 0.000 2.076 69 E HA 0.084 4.437 4.350 0.005 0.000 0.190 69 E C 1.728 178.320 176.600 -0.014 0.000 0.979 69 E CA 1.258 57.657 56.400 -0.001 0.000 0.807 69 E CB -0.379 29.326 29.700 0.009 0.000 0.761 69 E HN 0.267 nan 8.360 nan 0.000 0.454 70 A N 0.045 122.851 122.820 -0.025 0.000 2.072 70 A HA 0.081 4.404 4.320 0.005 0.000 0.216 70 A C 1.018 178.569 177.584 -0.055 0.000 1.156 70 A CA 0.996 53.009 52.037 -0.040 0.000 0.701 70 A CB -0.204 18.767 19.000 -0.048 0.000 0.816 70 A HN 0.237 nan 8.150 nan 0.000 0.458 71 K N -1.502 118.860 120.400 -0.062 0.000 1.699 71 K HA -0.218 4.105 4.320 0.005 0.000 0.127 71 K C -0.521 176.032 176.600 -0.077 0.000 1.157 71 K CA 1.902 58.151 56.287 -0.064 0.000 0.341 71 K CB -1.107 31.367 32.500 -0.044 0.000 0.645 71 K HN 0.425 nan 8.250 nan 0.000 0.848 72 D N 0.855 121.219 120.400 -0.060 0.000 2.593 72 D HA 0.091 4.734 4.640 0.005 0.000 0.241 72 D C 0.844 177.113 176.300 -0.052 0.000 1.257 72 D CA 0.179 54.144 54.000 -0.060 0.000 0.828 72 D CB 0.546 41.317 40.800 -0.048 0.000 1.049 72 D HN 0.316 nan 8.370 nan 0.000 0.490 73 Q N 0.242 120.010 119.800 -0.053 0.000 2.079 73 Q HA 0.002 4.345 4.340 0.005 0.000 0.200 73 Q C 1.239 177.203 176.000 -0.061 0.000 0.974 73 Q CA 1.023 56.796 55.803 -0.051 0.000 0.840 73 Q CB 0.315 29.024 28.738 -0.048 0.000 0.898 73 Q HN 0.474 nan 8.270 nan 0.000 0.430 74 I N -4.979 115.547 120.570 -0.072 0.000 3.264 74 I HA 0.716 4.888 4.170 0.005 0.000 0.315 74 I C -1.117 174.954 176.117 -0.077 0.000 1.154 74 I CA -1.779 59.465 61.300 -0.094 0.000 0.962 74 I CB 1.561 39.481 38.000 -0.132 0.000 1.265 74 I HN -0.234 nan 8.210 nan 0.000 0.463 75 A N 3.001 125.773 122.820 -0.080 0.000 2.371 75 A HA 0.751 5.074 4.320 0.005 0.000 0.257 75 A C -0.589 177.053 177.584 0.098 0.000 1.089 75 A CA -0.219 51.841 52.037 0.038 0.000 0.794 75 A CB 0.327 19.435 19.000 0.180 0.000 1.029 75 A HN 0.651 nan 8.150 nan 0.000 0.488 76 L N 2.443 123.755 121.223 0.148 0.000 2.409 76 L HA 0.492 4.835 4.340 0.005 0.000 0.272 76 L C -0.942 176.122 176.870 0.322 0.000 0.980 76 L CA -0.137 54.814 54.840 0.185 0.000 0.826 76 L CB 1.758 43.735 42.059 -0.137 0.000 1.268 76 L HN 0.605 nan 8.230 nan 0.000 0.407 77 I N 2.436 123.227 120.570 0.368 0.000 2.441 77 I HA 0.641 4.814 4.170 0.005 0.000 0.295 77 I C 0.051 176.204 176.117 0.059 0.000 0.994 77 I CA -0.511 60.901 61.300 0.187 0.000 1.144 77 I CB 2.150 40.189 38.000 0.064 0.000 1.314 77 I HN 0.627 nan 8.210 nan 0.000 0.445 78 A N 5.634 128.380 122.820 -0.123 0.000 2.285 78 A HA 0.414 4.737 4.320 0.005 0.000 0.310 78 A C -0.550 176.879 177.584 -0.258 0.000 1.266 78 A CA -0.531 51.288 52.037 -0.364 0.000 0.832 78 A CB 0.998 19.360 19.000 -1.063 0.000 1.163 78 A HN 0.628 nan 8.150 nan 0.000 0.499 79 Q N 2.204 121.874 119.800 -0.216 0.000 2.295 79 Q HA 0.337 4.680 4.340 0.005 0.000 0.259 79 Q C 0.327 176.381 176.000 0.090 0.000 0.976 79 Q CA 0.307 56.069 55.803 -0.067 0.000 0.923 79 Q CB 1.258 29.940 28.738 -0.092 0.000 1.185 79 Q HN 1.073 nan 8.270 nan 0.000 0.410 80 V N 1.592 121.555 119.914 0.081 0.000 3.398 80 V HA 0.465 4.588 4.120 0.005 0.000 0.298 80 V C 0.824 176.980 176.094 0.102 0.000 1.496 80 V CA 0.195 62.542 62.300 0.079 0.000 1.044 80 V CB 0.189 31.995 31.823 -0.029 0.000 0.880 80 V HN 0.574 nan 8.190 nan 0.000 0.443 81 G N 0.634 109.546 108.800 0.186 0.000 2.690 81 G HA2 0.420 4.383 3.960 0.005 0.000 0.239 81 G HA3 0.420 4.383 3.960 0.005 0.000 0.239 81 G C -0.195 174.946 174.900 0.402 0.000 1.233 81 G CA 0.958 46.234 45.100 0.293 0.000 0.847 81 G HN 1.048 nan 8.290 nan 0.000 0.588 82 S N -1.374 114.549 115.700 0.373 0.000 2.643 82 S HA 0.193 4.666 4.470 0.005 0.000 0.266 82 S C 0.697 175.283 174.600 -0.024 0.000 1.130 82 S CA 0.024 58.389 58.200 0.274 0.000 0.817 82 S CB 0.832 64.131 63.200 0.165 0.000 1.107 82 S HN 0.656 nan 8.310 nan 0.000 0.471 83 V N 1.979 121.714 119.914 -0.299 0.000 2.871 83 V HA 0.122 4.245 4.120 0.005 0.000 0.256 83 V C 1.112 177.162 176.094 -0.072 0.000 1.082 83 V CA 1.245 63.361 62.300 -0.306 0.000 1.105 83 V CB -0.825 30.778 31.823 -0.366 0.000 0.713 83 V HN 0.719 nan 8.190 nan 0.000 0.473 84 N N 1.277 119.961 118.700 -0.027 0.000 2.408 84 N HA 0.084 4.826 4.740 0.005 0.000 0.257 84 N C 0.484 175.996 175.510 0.003 0.000 1.064 84 N CA -0.202 52.847 53.050 -0.001 0.000 0.952 84 N CB 1.491 39.977 38.487 -0.001 0.000 1.093 84 N HN 0.140 nan 8.380 nan 0.000 0.490 85 L N 4.901 126.118 121.223 -0.010 0.000 2.240 85 L HA 0.133 4.476 4.340 0.005 0.000 0.211 85 L C 1.676 178.495 176.870 -0.086 0.000 1.106 85 L CA 1.612 56.415 54.840 -0.062 0.000 0.793 85 L CB -0.204 41.821 42.059 -0.058 0.000 0.927 85 L HN 0.525 nan 8.230 nan 0.000 0.446 86 K N -0.453 119.918 120.400 -0.049 0.000 2.097 86 K HA -0.180 4.143 4.320 0.005 0.000 0.205 86 K C 1.979 178.553 176.600 -0.043 0.000 1.050 86 K CA 1.397 57.657 56.287 -0.046 0.000 0.938 86 K CB -0.035 32.448 32.500 -0.029 0.000 0.718 86 K HN 0.468 nan 8.250 nan 0.000 0.442 87 E N 0.837 121.018 120.200 -0.031 0.000 2.072 87 E HA -0.161 4.192 4.350 0.005 0.000 0.191 87 E C 1.933 178.517 176.600 -0.027 0.000 0.985 87 E CA 0.844 57.232 56.400 -0.021 0.000 0.801 87 E CB 0.014 29.713 29.700 -0.002 0.000 0.750 87 E HN 0.274 nan 8.360 nan 0.000 0.452 88 A N 0.698 123.489 122.820 -0.047 0.000 1.883 88 A HA -0.173 4.150 4.320 0.005 0.000 0.217 88 A C 2.416 179.935 177.584 -0.107 0.000 1.186 88 A CA 1.690 53.675 52.037 -0.086 0.000 0.624 88 A CB -0.838 18.038 19.000 -0.206 0.000 0.822 88 A HN 0.229 nan 8.150 nan 0.000 0.444 89 V N 0.028 119.870 119.914 -0.118 0.000 2.295 89 V HA -0.285 3.838 4.120 0.005 0.000 0.246 89 V C 2.560 178.619 176.094 -0.058 0.000 1.049 89 V CA 2.389 64.629 62.300 -0.100 0.000 1.024 89 V CB -0.770 30.994 31.823 -0.099 0.000 0.648 89 V HN 0.807 nan 8.190 nan 0.000 0.447 90 E N 0.098 120.274 120.200 -0.040 0.000 2.058 90 E HA -0.232 4.121 4.350 0.005 0.000 0.194 90 E C 2.211 178.815 176.600 0.008 0.000 0.997 90 E CA 1.581 57.972 56.400 -0.016 0.000 0.801 90 E CB -0.165 29.521 29.700 -0.023 0.000 0.746 90 E HN 0.573 nan 8.360 nan 0.000 0.450 91 L N 0.027 121.251 121.223 0.002 0.000 2.141 91 L HA -0.041 4.302 4.340 0.005 0.000 0.209 91 L C 2.615 179.449 176.870 -0.060 0.000 1.094 91 L CA 0.958 55.818 54.840 0.033 0.000 0.763 91 L CB -0.507 41.599 42.059 0.078 0.000 0.908 91 L HN 0.308 nan 8.230 nan 0.000 0.437 92 G N -0.002 108.746 108.800 -0.086 0.000 2.418 92 G HA2 -0.235 3.727 3.960 0.005 0.000 0.217 92 G HA3 -0.235 3.727 3.960 0.005 0.000 0.217 92 G C 1.707 176.543 174.900 -0.105 0.000 1.158 92 G CA 0.517 45.539 45.100 -0.130 0.000 0.771 92 G HN 0.271 nan 8.290 nan 0.000 0.545 93 K N -0.900 119.471 120.400 -0.048 0.000 2.057 93 K HA -0.076 4.246 4.320 0.005 0.000 0.207 93 K C 2.173 178.769 176.600 -0.006 0.000 1.049 93 K CA 1.124 57.398 56.287 -0.022 0.000 0.931 93 K CB -0.344 32.160 32.500 0.006 0.000 0.714 93 K HN 0.346 nan 8.250 nan 0.000 0.440 94 Y N 1.326 121.566 120.300 -0.099 0.000 2.097 94 Y HA -0.279 4.274 4.550 0.005 0.000 0.282 94 Y C 2.178 178.003 175.900 -0.126 0.000 1.152 94 Y CA 1.629 59.679 58.100 -0.083 0.000 1.136 94 Y CB -0.537 37.891 38.460 -0.053 0.000 0.975 94 Y HN 0.056 nan 8.280 nan 0.000 0.498 95 A N -1.139 121.484 122.820 -0.328 0.000 1.969 95 A HA -0.150 4.173 4.320 0.005 0.000 0.218 95 A C 2.231 179.711 177.584 -0.173 0.000 1.169 95 A CA 2.087 53.821 52.037 -0.505 0.000 0.635 95 A CB -1.261 17.092 19.000 -1.079 0.000 0.810 95 A HN 0.521 nan 8.150 nan 0.000 0.445 96 T N 0.350 114.809 114.554 -0.159 0.000 2.674 96 T HA -0.160 4.193 4.350 0.005 0.000 0.265 96 T C 1.745 176.400 174.700 -0.075 0.000 1.039 96 T CA 1.819 63.873 62.100 -0.077 0.000 1.150 96 T CB -0.346 68.483 68.868 -0.064 0.000 0.864 96 T HN 0.705 nan 8.240 nan 0.000 0.427 97 E N 1.066 121.201 120.200 -0.109 0.000 2.097 97 E HA -0.106 4.247 4.350 0.005 0.000 0.196 97 E C 2.160 178.679 176.600 -0.134 0.000 1.000 97 E CA 0.952 57.285 56.400 -0.112 0.000 0.804 97 E CB -0.412 29.217 29.700 -0.118 0.000 0.740 97 E HN 0.406 nan 8.360 nan 0.000 0.454 98 L N -0.718 120.392 121.223 -0.189 0.000 2.275 98 L HA -0.049 4.293 4.340 0.005 0.000 0.215 98 L C 1.591 178.407 176.870 -0.090 0.000 1.119 98 L CA 0.909 55.665 54.840 -0.139 0.000 0.790 98 L CB -0.265 41.733 42.059 -0.102 0.000 0.919 98 L HN 0.474 nan 8.230 nan 0.000 0.443 99 G N -2.294 106.474 108.800 -0.054 0.000 2.154 99 G HA2 -0.256 3.707 3.960 0.005 0.000 0.186 99 G HA3 -0.256 3.707 3.960 0.005 0.000 0.186 99 G C -0.041 174.793 174.900 -0.108 0.000 1.000 99 G CA -0.700 44.351 45.100 -0.082 0.000 0.664 99 G HN 0.127 nan 8.290 nan 0.000 0.513 100 Y N 1.758 121.993 120.300 -0.109 0.000 2.811 100 Y HA 0.111 4.664 4.550 0.004 0.000 0.334 100 Y C 1.777 177.645 175.900 -0.054 0.000 1.247 100 Y CA 0.979 59.026 58.100 -0.088 0.000 1.526 100 Y CB 0.543 38.906 38.460 -0.162 0.000 1.284 100 Y HN 0.154 nan 8.280 nan 0.000 0.586 101 D N 0.967 121.414 120.400 0.079 0.000 2.224 101 D HA -0.072 4.571 4.640 0.005 0.000 0.205 101 D C 0.268 176.613 176.300 0.075 0.000 0.965 101 D CA 1.044 55.085 54.000 0.068 0.000 0.852 101 D CB 0.238 41.091 40.800 0.088 0.000 0.947 101 D HN 0.382 nan 8.370 nan 0.000 0.494 102 C N -0.374 118.978 119.300 0.087 0.000 3.312 102 C HA 0.512 4.975 4.460 0.005 0.000 0.332 102 C C -1.520 173.479 174.990 0.014 0.000 1.340 102 C CA -0.884 58.161 59.018 0.046 0.000 1.265 102 C CB 0.423 28.187 27.740 0.040 0.000 1.563 102 C HN 0.043 nan 8.230 nan 0.000 0.471 103 L N 2.042 123.261 121.223 -0.006 0.000 2.304 103 L HA 0.856 5.199 4.340 0.005 0.000 0.268 103 L C 0.063 176.950 176.870 0.029 0.000 1.010 103 L CA -0.252 54.567 54.840 -0.036 0.000 0.813 103 L CB 1.793 43.825 42.059 -0.045 0.000 1.315 103 L HN 0.681 nan 8.230 nan 0.000 0.445 104 S N -0.321 115.421 115.700 0.070 0.000 2.564 104 S HA 0.889 5.362 4.470 0.005 0.000 0.274 104 S C -1.629 173.161 174.600 0.317 0.000 1.124 104 S CA -0.400 57.940 58.200 0.233 0.000 0.869 104 S CB 1.989 65.387 63.200 0.330 0.000 1.105 104 S HN 0.743 nan 8.310 nan 0.000 0.472 105 A N 2.246 125.368 122.820 0.503 0.000 2.437 105 A HA 0.667 4.990 4.320 0.005 0.000 0.293 105 A C -0.503 177.296 177.584 0.357 0.000 1.038 105 A CA -0.516 51.778 52.037 0.429 0.000 0.708 105 A CB 1.186 20.404 19.000 0.364 0.000 1.251 105 A HN 0.955 nan 8.150 nan 0.000 0.409 106 V N 2.586 122.448 119.914 -0.087 0.000 3.096 106 V HA 0.423 4.546 4.120 0.005 0.000 0.306 106 V C 1.002 177.026 176.094 -0.116 0.000 1.088 106 V CA 0.781 62.702 62.300 -0.631 0.000 1.129 106 V CB 1.204 32.737 31.823 -0.483 0.000 1.014 106 V HN 1.283 nan 8.190 nan 0.000 0.486 107 T N 5.750 120.246 114.554 -0.096 0.000 2.928 107 T HA 0.245 4.598 4.350 0.005 0.000 0.305 107 T C -2.444 172.098 174.700 -0.263 0.000 1.035 107 T CA -1.026 60.961 62.100 -0.190 0.000 1.145 107 T CB 0.578 69.446 68.868 -0.000 0.000 0.963 107 T HN 0.749 nan 8.240 nan 0.000 0.545 108 P HA 0.115 nan 4.420 nan 0.000 0.262 108 P C -0.513 176.800 177.300 0.020 0.000 1.182 108 P CA -0.158 62.574 63.100 -0.614 0.000 0.761 108 P CB 0.147 31.021 31.700 -1.377 0.000 0.795 109 F N 1.903 121.890 119.950 0.063 0.000 2.780 109 F HA 0.520 5.050 4.527 0.005 0.000 0.394 109 F C 1.650 177.577 175.800 0.212 0.000 1.244 109 F CA -1.326 56.735 58.000 0.101 0.000 1.133 109 F CB -0.611 38.344 39.000 -0.075 0.000 1.528 109 F HN 0.418 nan 8.300 nan 0.000 0.496 110 Y N -1.115 119.271 120.300 0.143 0.000 2.728 110 Y HA -0.395 4.158 4.550 0.004 0.000 0.481 110 Y C -0.309 175.389 175.900 -0.336 0.000 1.108 110 Y CA 1.569 59.578 58.100 -0.152 0.000 2.921 110 Y CB -1.815 36.434 38.460 -0.353 0.000 1.016 110 Y HN 0.520 nan 8.280 nan 0.000 0.580 111 Y N 2.437 122.638 120.300 -0.164 0.000 2.300 111 Y HA 0.377 4.930 4.550 0.005 0.000 0.328 111 Y C 0.502 176.015 175.900 -0.645 0.000 1.270 111 Y CA -0.385 57.393 58.100 -0.535 0.000 1.352 111 Y CB 0.377 38.296 38.460 -0.902 0.000 1.286 111 Y HN -0.073 nan 8.280 nan 0.000 0.536 112 K N 3.407 123.594 120.400 -0.354 0.000 2.150 112 K HA 0.197 4.520 4.320 0.005 0.000 0.261 112 K C -1.237 175.200 176.600 -0.271 0.000 1.127 112 K CA -0.161 55.982 56.287 -0.240 0.000 0.989 112 K CB -0.951 31.465 32.500 -0.140 0.000 1.475 112 K HN 0.372 nan 8.250 nan 0.000 0.391 113 F N 0.752 120.699 119.950 -0.004 0.000 2.429 113 F HA 0.042 4.572 4.527 0.005 0.000 0.348 113 F C 1.704 177.490 175.800 -0.023 0.000 1.109 113 F CA -0.222 57.756 58.000 -0.036 0.000 1.232 113 F CB 0.394 39.341 39.000 -0.090 0.000 1.157 113 F HN 0.298 nan 8.300 nan 0.000 0.564 114 S N 2.794 118.592 115.700 0.163 0.000 2.634 114 S HA 0.130 4.603 4.470 0.005 0.000 0.261 114 S C 0.819 175.496 174.600 0.128 0.000 1.271 114 S CA -0.565 57.706 58.200 0.118 0.000 0.985 114 S CB 0.329 63.579 63.200 0.084 0.000 0.968 114 S HN 0.630 nan 8.310 nan 0.000 0.568 115 F N 2.233 122.201 119.950 0.030 0.000 2.146 115 F HA 0.177 4.707 4.527 0.004 0.000 0.298 115 F C -1.251 174.569 175.800 0.034 0.000 1.096 115 F CA 0.633 58.643 58.000 0.016 0.000 1.275 115 F CB -1.547 37.448 39.000 -0.008 0.000 1.008 115 F HN 0.428 nan 8.300 nan 0.000 0.480 116 P HA -0.183 nan 4.420 nan 0.000 0.216 116 P C 1.232 178.437 177.300 -0.158 0.000 1.150 116 P CA 2.065 65.064 63.100 -0.169 0.000 0.837 116 P CB -0.109 31.585 31.700 -0.009 0.000 0.786 117 E N -0.598 119.553 120.200 -0.081 0.000 2.051 117 E HA -0.149 4.204 4.350 0.005 0.000 0.192 117 E C 2.040 178.557 176.600 -0.138 0.000 0.991 117 E CA 0.985 57.361 56.400 -0.039 0.000 0.799 117 E CB -0.580 29.163 29.700 0.072 0.000 0.748 117 E HN 0.260 nan 8.360 nan 0.000 0.449 118 I N 1.183 121.613 120.570 -0.234 0.000 2.179 118 I HA -0.282 3.891 4.170 0.005 0.000 0.242 118 I C 2.621 178.595 176.117 -0.238 0.000 1.088 118 I CA 1.173 62.276 61.300 -0.327 0.000 1.357 118 I CB -0.196 37.670 38.000 -0.224 0.000 1.051 118 I HN 0.020 nan 8.210 nan 0.000 0.409 119 K N 0.341 120.485 120.400 -0.427 0.000 2.097 119 K HA -0.277 4.045 4.320 0.005 0.000 0.206 119 K C 2.382 178.962 176.600 -0.032 0.000 1.049 119 K CA 1.519 57.656 56.287 -0.250 0.000 0.933 119 K CB -0.330 31.841 32.500 -0.549 0.000 0.717 119 K HN 0.410 nan 8.250 nan 0.000 0.442 120 H N -0.710 118.287 119.070 -0.122 0.000 2.387 120 H HA -0.195 4.364 4.556 0.004 0.000 0.299 120 H C 1.912 177.222 175.328 -0.028 0.000 1.090 120 H CA 1.875 57.888 56.048 -0.059 0.000 1.332 120 H CB -0.081 29.641 29.762 -0.067 0.000 1.386 120 H HN 0.414 nan 8.280 nan 0.000 0.516 121 Y N 0.756 120.875 120.300 -0.303 0.000 2.145 121 Y HA -0.300 4.253 4.550 0.005 0.000 0.286 121 Y C 1.854 177.556 175.900 -0.330 0.000 1.145 121 Y CA 1.901 59.761 58.100 -0.399 0.000 1.148 121 Y CB -0.782 37.373 38.460 -0.507 0.000 0.981 121 Y HN 0.107 nan 8.280 nan 0.000 0.507 122 Y N 0.810 121.120 120.300 0.017 0.000 2.200 122 Y HA -0.171 4.382 4.550 0.004 0.000 0.290 122 Y C 2.314 178.146 175.900 -0.114 0.000 1.137 122 Y CA 1.571 59.641 58.100 -0.051 0.000 1.163 122 Y CB -0.706 37.801 38.460 0.079 0.000 0.988 122 Y HN 0.199 nan 8.280 nan 0.000 0.518 123 D N -1.043 119.384 120.400 0.046 0.000 2.144 123 D HA -0.130 4.513 4.640 0.005 0.000 0.199 123 D C 2.086 178.319 176.300 -0.112 0.000 0.984 123 D CA 1.765 55.757 54.000 -0.014 0.000 0.834 123 D CB -0.541 40.260 40.800 0.002 0.000 0.955 123 D HN 0.268 nan 8.370 nan 0.000 0.465 124 T N 1.048 115.443 114.554 -0.266 0.000 2.746 124 T HA -0.064 4.289 4.350 0.005 0.000 0.267 124 T C 2.234 176.811 174.700 -0.205 0.000 1.039 124 T CA 0.588 62.518 62.100 -0.283 0.000 1.142 124 T CB -0.178 68.425 68.868 -0.441 0.000 0.866 124 T HN 0.151 nan 8.240 nan 0.000 0.444 125 I N 0.460 120.888 120.570 -0.237 0.000 2.226 125 I HA -0.122 4.051 4.170 0.005 0.000 0.245 125 I C 2.195 178.253 176.117 -0.099 0.000 1.100 125 I CA 1.236 62.419 61.300 -0.195 0.000 1.374 125 I CB -0.399 37.452 38.000 -0.249 0.000 1.057 125 I HN 0.211 nan 8.210 nan 0.000 0.413 126 I N 0.714 121.251 120.570 -0.055 0.000 2.163 126 I HA -0.272 3.901 4.170 0.005 0.000 0.240 126 I C 2.815 178.915 176.117 -0.029 0.000 1.081 126 I CA 1.393 62.682 61.300 -0.019 0.000 1.353 126 I CB -0.503 37.507 38.000 0.017 0.000 1.054 126 I HN 0.166 nan 8.210 nan 0.000 0.407 127 A N 0.386 123.183 122.820 -0.039 0.000 1.908 127 A HA -0.196 4.127 4.320 0.005 0.000 0.218 127 A C 2.161 179.724 177.584 -0.034 0.000 1.181 127 A CA 1.592 53.611 52.037 -0.030 0.000 0.627 127 A CB -0.426 18.556 19.000 -0.029 0.000 0.818 127 A HN 0.381 nan 8.150 nan 0.000 0.445 128 E N -0.524 119.645 120.200 -0.053 0.000 2.358 128 E HA -0.082 4.271 4.350 0.005 0.000 0.195 128 E C 1.961 178.536 176.600 -0.041 0.000 1.010 128 E CA 1.548 57.920 56.400 -0.048 0.000 0.856 128 E CB -0.372 29.289 29.700 -0.065 0.000 0.795 128 E HN 0.863 nan 8.360 nan 0.000 0.504 129 T N -3.932 110.596 114.554 -0.043 0.000 3.000 129 T HA 0.289 4.641 4.350 0.005 0.000 0.248 129 T C 1.647 176.331 174.700 -0.027 0.000 1.034 129 T CA 0.697 62.774 62.100 -0.039 0.000 1.060 129 T CB 0.484 69.322 68.868 -0.051 0.000 0.983 129 T HN 0.171 nan 8.240 nan 0.000 0.482 130 G N 1.104 109.891 108.800 -0.021 0.000 2.162 130 G HA2 -0.248 3.714 3.960 0.005 0.000 0.260 130 G HA3 -0.248 3.714 3.960 0.005 0.000 0.260 130 G C 0.186 175.082 174.900 -0.006 0.000 0.976 130 G CA 0.312 45.405 45.100 -0.010 0.000 0.655 130 G HN 0.757 nan 8.290 nan 0.000 0.533 131 S N 0.451 116.145 115.700 -0.010 0.000 2.646 131 S HA 0.570 5.043 4.470 0.005 0.000 0.276 131 S C 0.553 175.160 174.600 0.011 0.000 1.222 131 S CA -0.780 57.419 58.200 -0.002 0.000 1.014 131 S CB 0.858 64.049 63.200 -0.015 0.000 0.991 131 S HN 0.408 nan 8.310 nan 0.000 0.533 132 N N 1.106 119.820 118.700 0.022 0.000 2.371 132 N HA 0.340 5.083 4.740 0.005 0.000 0.243 132 N C -0.424 175.112 175.510 0.043 0.000 1.287 132 N CA 0.027 53.099 53.050 0.037 0.000 0.911 132 N CB 0.251 38.764 38.487 0.044 0.000 1.142 132 N HN 0.497 nan 8.380 nan 0.000 0.451 133 M N 1.037 120.674 119.600 0.060 0.000 2.386 133 M HA 0.510 4.993 4.480 0.005 0.000 0.293 133 M C -1.851 174.502 176.300 0.087 0.000 1.120 133 M CA -0.269 55.074 55.300 0.072 0.000 0.909 133 M CB 1.419 34.067 32.600 0.080 0.000 1.661 133 M HN 0.402 nan 8.290 nan 0.000 0.452 134 I N 5.514 126.139 120.570 0.092 0.000 2.339 134 I HA 0.503 4.676 4.170 0.005 0.000 0.290 134 I C -0.048 176.166 176.117 0.161 0.000 0.994 134 I CA -1.033 60.331 61.300 0.107 0.000 1.191 134 I CB 1.456 39.416 38.000 -0.067 0.000 1.343 134 I HN 0.703 nan 8.210 nan 0.000 0.458 135 V N 4.209 124.200 119.914 0.128 0.000 3.295 135 V HA 0.431 4.554 4.120 0.005 0.000 0.308 135 V C -0.756 175.556 176.094 0.363 0.000 1.068 135 V CA -0.227 62.111 62.300 0.063 0.000 1.062 135 V CB 1.087 32.782 31.823 -0.213 0.000 1.162 135 V HN 0.477 nan 8.190 nan 0.000 0.456 136 Y N -0.294 120.162 120.300 0.260 0.000 2.650 136 Y HA 0.641 5.193 4.550 0.004 0.000 0.331 136 Y C 1.401 177.451 175.900 0.250 0.000 1.082 136 Y CA -0.209 58.048 58.100 0.261 0.000 1.171 136 Y CB 2.407 41.018 38.460 0.251 0.000 1.326 136 Y HN 0.703 nan 8.280 nan 0.000 0.513 137 S N 0.019 115.915 115.700 0.327 0.000 2.930 137 S HA 0.120 4.593 4.470 0.005 0.000 0.253 137 S C 0.455 175.152 174.600 0.161 0.000 1.083 137 S CA -0.395 57.911 58.200 0.178 0.000 0.836 137 S CB 0.089 63.235 63.200 -0.090 0.000 0.814 137 S HN 0.593 nan 8.310 nan 0.000 0.467 138 I N 4.760 125.467 120.570 0.228 0.000 3.266 138 I HA -0.125 4.048 4.170 0.005 0.000 0.204 138 I C -2.163 174.043 176.117 0.149 0.000 0.991 138 I CA -0.382 61.047 61.300 0.215 0.000 2.484 138 I CB 0.678 38.882 38.000 0.340 0.000 1.054 138 I HN 0.163 nan 8.210 nan 0.000 0.523 139 P HA -0.086 nan 4.420 nan 0.000 0.235 139 P C 1.176 178.535 177.300 0.099 0.000 1.177 139 P CA 0.677 63.826 63.100 0.083 0.000 0.785 139 P CB 0.079 31.817 31.700 0.063 0.000 0.885 140 F N 0.668 120.621 119.950 0.006 0.000 2.186 140 F HA -0.045 4.485 4.527 0.004 0.000 0.299 140 F C 1.725 177.511 175.800 -0.023 0.000 1.090 140 F CA 1.511 59.511 58.000 0.001 0.000 1.307 140 F CB -0.371 38.641 39.000 0.020 0.000 1.019 140 F HN -0.263 nan 8.300 nan 0.000 0.489 141 L N -0.941 120.302 121.223 0.033 0.000 2.513 141 L HA 0.041 4.384 4.340 0.005 0.000 0.222 141 L C 2.011 178.752 176.870 -0.214 0.000 1.096 141 L CA 1.149 55.911 54.840 -0.130 0.000 0.857 141 L CB -0.643 41.367 42.059 -0.082 0.000 1.026 141 L HN 0.220 nan 8.230 nan 0.000 0.469 142 T N -4.759 109.716 114.554 -0.132 0.000 3.018 142 T HA 0.215 4.568 4.350 0.005 0.000 0.246 142 T C 1.526 176.194 174.700 -0.054 0.000 1.026 142 T CA 0.651 62.687 62.100 -0.107 0.000 1.081 142 T CB 0.649 69.494 68.868 -0.038 0.000 0.970 142 T HN 0.287 nan 8.240 nan 0.000 0.475 143 G N 1.037 109.809 108.800 -0.046 0.000 2.143 143 G HA2 -0.197 3.765 3.960 0.005 0.000 0.249 143 G HA3 -0.197 3.765 3.960 0.005 0.000 0.249 143 G C 0.008 174.908 174.900 -0.001 0.000 0.981 143 G CA 0.008 45.086 45.100 -0.037 0.000 0.665 143 G HN 0.738 nan 8.290 nan 0.000 0.528 144 V N 1.980 121.908 119.914 0.023 0.000 2.350 144 V HA 0.399 4.521 4.120 0.005 0.000 0.276 144 V C -0.054 176.066 176.094 0.043 0.000 1.028 144 V CA -0.827 61.498 62.300 0.042 0.000 0.860 144 V CB 1.268 33.128 31.823 0.062 0.000 0.990 144 V HN 0.374 nan 8.190 nan 0.000 0.453 145 N N 5.838 124.558 118.700 0.033 0.000 2.443 145 N HA 0.519 5.262 4.740 0.005 0.000 0.269 145 N C -0.779 174.738 175.510 0.010 0.000 0.985 145 N CA -0.477 52.592 53.050 0.030 0.000 0.921 145 N CB 2.428 40.934 38.487 0.032 0.000 1.195 145 N HN 0.509 nan 8.380 nan 0.000 0.492 146 M N 1.062 120.654 119.600 -0.013 0.000 2.472 146 M HA 0.448 4.931 4.480 0.005 0.000 0.331 146 M C 0.568 176.850 176.300 -0.030 0.000 1.170 146 M CA -0.412 54.812 55.300 -0.126 0.000 1.009 146 M CB 1.658 34.029 32.600 -0.382 0.000 1.672 146 M HN 0.537 nan 8.290 nan 0.000 0.453 147 G N 1.400 110.155 108.800 -0.075 0.000 2.613 147 G HA2 0.378 4.341 3.960 0.005 0.000 0.303 147 G HA3 0.378 4.341 3.960 0.005 0.000 0.303 147 G C 0.319 175.295 174.900 0.127 0.000 1.312 147 G CA -0.650 44.474 45.100 0.039 0.000 1.036 147 G HN 0.780 nan 8.290 nan 0.000 0.513 148 I N -0.393 120.241 120.570 0.107 0.000 2.226 148 I HA -0.083 4.090 4.170 0.005 0.000 0.245 148 I C 2.442 178.622 176.117 0.106 0.000 1.100 148 I CA 1.687 63.074 61.300 0.145 0.000 1.374 148 I CB -0.175 37.860 38.000 0.058 0.000 1.057 148 I HN 0.554 nan 8.210 nan 0.000 0.413 149 E N -0.040 120.161 120.200 0.002 0.000 2.150 149 E HA -0.213 4.140 4.350 0.005 0.000 0.193 149 E C 2.177 178.652 176.600 -0.208 0.000 0.985 149 E CA 1.119 57.487 56.400 -0.054 0.000 0.814 149 E CB -0.366 29.291 29.700 -0.072 0.000 0.752 149 E HN 0.602 nan 8.360 nan 0.000 0.466 150 Q N -0.714 118.862 119.800 -0.372 0.000 2.123 150 Q HA -0.044 4.299 4.340 0.005 0.000 0.199 150 Q C 1.585 177.283 176.000 -0.502 0.000 0.966 150 Q CA 0.884 56.206 55.803 -0.803 0.000 0.845 150 Q CB -0.115 27.965 28.738 -1.096 0.000 0.907 150 Q HN 0.276 nan 8.270 nan 0.000 0.439 151 F N -0.029 119.693 119.950 -0.379 0.000 2.186 151 F HA -0.081 4.448 4.527 0.004 0.000 0.299 151 F C 2.273 177.526 175.800 -0.912 0.000 1.090 151 F CA 1.225 58.823 58.000 -0.669 0.000 1.307 151 F CB -0.666 37.899 39.000 -0.725 0.000 1.019 151 F HN 0.141 nan 8.300 nan 0.000 0.489 152 G N -0.420 108.167 108.800 -0.355 0.000 2.440 152 G HA2 -0.222 3.741 3.960 0.005 0.000 0.218 152 G HA3 -0.222 3.741 3.960 0.005 0.000 0.218 152 G C 1.684 176.533 174.900 -0.085 0.000 1.154 152 G CA 0.762 45.725 45.100 -0.228 0.000 0.767 152 G HN 0.198 nan 8.290 nan 0.000 0.552 153 E N 0.351 120.535 120.200 -0.026 0.000 2.077 153 E HA -0.024 4.329 4.350 0.005 0.000 0.193 153 E C 2.728 179.434 176.600 0.177 0.000 0.989 153 E CA 0.455 56.938 56.400 0.139 0.000 0.800 153 E CB -0.314 29.555 29.700 0.283 0.000 0.746 153 E HN 0.447 nan 8.360 nan 0.000 0.452 154 L N -0.088 121.216 121.223 0.136 0.000 2.093 154 L HA -0.174 4.169 4.340 0.005 0.000 0.208 154 L C 2.188 179.156 176.870 0.162 0.000 1.085 154 L CA 0.878 55.782 54.840 0.107 0.000 0.755 154 L CB -0.398 41.659 42.059 -0.004 0.000 0.904 154 L HN 0.137 nan 8.230 nan 0.000 0.435 155 Y N 0.418 120.674 120.300 -0.074 0.000 2.583 155 Y HA -0.050 4.503 4.550 0.004 0.000 0.293 155 Y C 2.235 178.144 175.900 0.014 0.000 1.157 155 Y CA -0.104 57.917 58.100 -0.132 0.000 1.315 155 Y CB -0.707 37.379 38.460 -0.624 0.000 1.021 155 Y HN 0.173 nan 8.280 nan 0.000 0.536 156 K N 0.086 120.596 120.400 0.184 0.000 2.209 156 K HA -0.136 4.187 4.320 0.005 0.000 0.204 156 K C 0.783 177.471 176.600 0.146 0.000 1.048 156 K CA 0.566 56.948 56.287 0.158 0.000 0.940 156 K CB -0.156 32.423 32.500 0.131 0.000 0.729 156 K HN 0.106 nan 8.250 nan 0.000 0.451 157 N N 1.894 120.685 118.700 0.152 0.000 2.411 157 N HA 0.018 4.761 4.740 0.005 0.000 0.259 157 N C -1.929 173.659 175.510 0.130 0.000 1.103 157 N CA -1.740 51.384 53.050 0.123 0.000 0.954 157 N CB 1.323 39.877 38.487 0.113 0.000 1.085 157 N HN -0.123 nan 8.380 nan 0.000 0.485 158 P HA -0.074 nan 4.420 nan 0.000 0.226 158 P C 0.445 177.779 177.300 0.058 0.000 1.153 158 P CA 1.007 64.154 63.100 0.079 0.000 0.777 158 P CB 0.400 32.133 31.700 0.056 0.000 0.794 159 K N -0.420 120.017 120.400 0.061 0.000 2.459 159 K HA 0.116 4.439 4.320 0.005 0.000 0.193 159 K C 0.522 177.161 176.600 0.066 0.000 1.030 159 K CA 0.090 56.408 56.287 0.050 0.000 1.026 159 K CB -0.011 32.514 32.500 0.042 0.000 0.809 159 K HN 0.116 nan 8.250 nan 0.000 0.504 160 V N 2.768 122.739 119.914 0.096 0.000 2.455 160 V HA 0.065 4.188 4.120 0.005 0.000 0.273 160 V C 1.537 177.688 176.094 0.095 0.000 1.045 160 V CA 0.035 62.408 62.300 0.122 0.000 0.976 160 V CB 0.920 32.862 31.823 0.198 0.000 0.993 160 V HN 0.131 nan 8.190 nan 0.000 0.475 161 L N 4.187 125.472 121.223 0.104 0.000 2.416 161 L HA 0.478 4.821 4.340 0.005 0.000 0.216 161 L C 1.148 178.066 176.870 0.080 0.000 1.098 161 L CA 0.896 55.776 54.840 0.067 0.000 0.840 161 L CB 0.033 42.187 42.059 0.157 0.000 0.981 161 L HN 0.877 nan 8.230 nan 0.000 0.462 162 G N -0.725 108.195 108.800 0.199 0.000 2.367 162 G HA2 0.268 4.231 3.960 0.005 0.000 0.272 162 G HA3 0.268 4.231 3.960 0.005 0.000 0.272 162 G C -2.061 173.111 174.900 0.453 0.000 1.271 162 G CA -0.029 45.222 45.100 0.252 0.000 0.893 162 G HN -0.256 nan 8.290 nan 0.000 0.485 163 V N 0.046 120.238 119.914 0.464 0.000 2.841 163 V HA 0.788 4.911 4.120 0.005 0.000 0.310 163 V C -0.571 175.764 176.094 0.402 0.000 1.090 163 V CA -0.834 61.720 62.300 0.424 0.000 0.930 163 V CB 1.816 33.899 31.823 0.434 0.000 1.014 163 V HN 0.919 nan 8.190 nan 0.000 0.425 164 K N 5.379 125.858 120.400 0.131 0.000 2.273 164 K HA 0.305 4.628 4.320 0.005 0.000 0.287 164 K C -1.239 175.318 176.600 -0.071 0.000 1.089 164 K CA -0.382 55.835 56.287 -0.117 0.000 0.909 164 K CB 0.372 32.499 32.500 -0.621 0.000 1.123 164 K HN 0.613 nan 8.250 nan 0.000 0.473 165 F N 4.302 124.166 119.950 -0.143 0.000 2.451 165 F HA 0.168 4.697 4.527 0.004 0.000 0.356 165 F C 0.128 175.814 175.800 -0.191 0.000 1.178 165 F CA -0.071 57.869 58.000 -0.099 0.000 1.210 165 F CB 0.796 39.750 39.000 -0.076 0.000 1.504 165 F HN 0.471 nan 8.300 nan 0.000 0.598 166 T N 3.946 118.383 114.554 -0.196 0.000 3.264 166 T HA 0.457 4.810 4.350 0.005 0.000 0.257 166 T C 0.255 175.032 174.700 0.128 0.000 0.976 166 T CA -0.048 62.017 62.100 -0.058 0.000 0.908 166 T CB -0.242 68.594 68.868 -0.054 0.000 1.082 166 T HN 0.457 nan 8.240 nan 0.000 0.567 167 A N 0.277 123.097 122.820 0.000 0.000 2.342 167 A HA 0.714 5.037 4.320 0.005 0.000 0.323 167 A C 1.163 178.720 177.584 -0.045 0.000 1.125 167 A CA -0.750 51.251 52.037 -0.059 0.000 0.785 167 A CB 0.903 19.744 19.000 -0.265 0.000 1.221 167 A HN 0.312 nan 8.150 nan 0.000 0.463 168 G N 0.913 109.627 108.800 -0.143 0.000 3.262 168 G HA2 0.133 4.096 3.960 0.005 0.000 0.222 168 G HA3 0.133 4.096 3.960 0.005 0.000 0.222 168 G C -0.028 174.765 174.900 -0.179 0.000 1.269 168 G CA 0.326 45.227 45.100 -0.332 0.000 1.032 168 G HN 0.670 nan 8.290 nan 0.000 0.502 169 D N 0.117 120.488 120.400 -0.047 0.000 2.468 169 D HA 0.217 4.859 4.640 0.005 0.000 0.218 169 D C 0.705 177.071 176.300 0.110 0.000 1.155 169 D CA -0.979 53.092 54.000 0.118 0.000 0.924 169 D CB 0.068 40.971 40.800 0.171 0.000 1.029 169 D HN 0.108 nan 8.370 nan 0.000 0.515 170 F N 2.083 122.141 119.950 0.181 0.000 2.604 170 F HA -0.080 4.450 4.527 0.005 0.000 0.298 170 F C 1.626 177.529 175.800 0.172 0.000 1.131 170 F CA 0.226 58.304 58.000 0.131 0.000 1.457 170 F CB -0.347 38.691 39.000 0.062 0.000 1.095 170 F HN 0.430 nan 8.300 nan 0.000 0.574 171 Y N 0.646 121.055 120.300 0.181 0.000 2.153 171 Y HA -0.146 4.407 4.550 0.005 0.000 0.289 171 Y C 2.233 178.184 175.900 0.086 0.000 1.127 171 Y CA 1.039 59.208 58.100 0.115 0.000 1.131 171 Y CB -0.920 37.600 38.460 0.099 0.000 0.995 171 Y HN 0.057 nan 8.280 nan 0.000 0.505 172 L N 0.045 121.286 121.223 0.030 0.000 2.081 172 L HA -0.188 4.155 4.340 0.005 0.000 0.212 172 L C 2.239 179.055 176.870 -0.092 0.000 1.080 172 L CA 1.641 56.455 54.840 -0.043 0.000 0.754 172 L CB -1.319 40.851 42.059 0.185 0.000 0.893 172 L HN 0.368 nan 8.230 nan 0.000 0.433 173 L N -0.092 121.042 121.223 -0.148 0.000 1.970 173 L HA -0.222 4.120 4.340 0.005 0.000 0.212 173 L C 2.636 179.384 176.870 -0.203 0.000 1.071 173 L CA 2.234 56.817 54.840 -0.428 0.000 0.751 173 L CB -1.142 40.625 42.059 -0.486 0.000 0.889 173 L HN 0.523 nan 8.230 nan 0.000 0.432 174 E N -0.434 119.738 120.200 -0.047 0.000 2.110 174 E HA -0.232 4.121 4.350 0.005 0.000 0.193 174 E C 2.192 178.763 176.600 -0.049 0.000 0.988 174 E CA 0.991 57.388 56.400 -0.006 0.000 0.804 174 E CB -0.041 29.715 29.700 0.093 0.000 0.745 174 E HN 0.415 nan 8.360 nan 0.000 0.458 175 R N 0.249 120.686 120.500 -0.106 0.000 2.096 175 R HA -0.062 4.281 4.340 0.005 0.000 0.235 175 R C 2.678 178.925 176.300 -0.088 0.000 1.127 175 R CA 0.700 56.722 56.100 -0.131 0.000 0.968 175 R CB -0.783 29.371 30.300 -0.244 0.000 0.861 175 R HN 0.307 nan 8.270 nan 0.000 0.440 176 L N 0.508 121.674 121.223 -0.095 0.000 2.056 176 L HA -0.160 4.183 4.340 0.005 0.000 0.207 176 L C 2.422 179.295 176.870 0.005 0.000 1.078 176 L CA 1.210 56.036 54.840 -0.023 0.000 0.749 176 L CB -0.331 41.617 42.059 -0.185 0.000 0.901 176 L HN -0.002 nan 8.230 nan 0.000 0.433 177 K N 0.423 120.784 120.400 -0.064 0.000 2.057 177 K HA -0.189 4.134 4.320 0.005 0.000 0.206 177 K C 1.982 178.553 176.600 -0.048 0.000 1.050 177 K CA 1.258 57.516 56.287 -0.050 0.000 0.935 177 K CB -0.126 32.334 32.500 -0.066 0.000 0.715 177 K HN -0.034 nan 8.250 nan 0.000 0.439 178 K N 0.303 120.665 120.400 -0.064 0.000 1.973 178 K HA -0.048 4.274 4.320 0.005 0.000 0.212 178 K C 1.816 178.329 176.600 -0.146 0.000 1.047 178 K CA 1.987 58.226 56.287 -0.080 0.000 0.937 178 K CB -0.744 31.716 32.500 -0.067 0.000 0.721 178 K HN 0.069 nan 8.250 nan 0.000 0.440 179 A N -1.026 121.647 122.820 -0.245 0.000 1.968 179 A HA -0.005 4.318 4.320 0.005 0.000 0.217 179 A C 0.284 177.377 177.584 -0.818 0.000 1.169 179 A CA 1.010 52.716 52.037 -0.552 0.000 0.638 179 A CB -0.322 18.239 19.000 -0.731 0.000 0.812 179 A HN 0.407 nan 8.150 nan 0.000 0.446 180 Y N -0.570 119.766 120.300 0.059 0.000 2.658 180 Y HA 0.291 4.843 4.550 0.004 0.000 0.362 180 Y C -1.834 174.129 175.900 0.105 0.000 1.017 180 Y CA -2.556 55.626 58.100 0.137 0.000 1.134 180 Y CB 0.716 39.252 38.460 0.127 0.000 1.144 180 Y HN 0.217 nan 8.280 nan 0.000 0.655 181 P HA -0.112 nan 4.420 nan 0.000 0.221 181 P C 0.296 177.605 177.300 0.015 0.000 1.150 181 P CA 1.377 64.495 63.100 0.030 0.000 0.800 181 P CB 0.566 32.261 31.700 -0.008 0.000 0.787 182 N N -1.187 117.529 118.700 0.027 0.000 2.336 182 N HA -0.017 4.726 4.740 0.005 0.000 0.189 182 N C 0.122 175.503 175.510 -0.216 0.000 1.113 182 N CA 0.262 53.256 53.050 -0.093 0.000 0.858 182 N CB -0.366 38.043 38.487 -0.130 0.000 0.970 182 N HN 0.395 nan 8.380 nan 0.000 0.471 183 H N 0.259 119.263 119.070 -0.110 0.000 2.487 183 H HA 0.360 4.919 4.556 0.004 0.000 0.333 183 H C 0.288 175.484 175.328 -0.219 0.000 1.114 183 H CA -0.316 55.592 56.048 -0.233 0.000 1.310 183 H CB 1.318 30.811 29.762 -0.449 0.000 1.462 183 H HN -0.110 nan 8.280 nan 0.000 0.516 184 L N 3.741 124.856 121.223 -0.180 0.000 2.399 184 L HA 0.399 4.742 4.340 0.005 0.000 0.266 184 L C -0.225 176.397 176.870 -0.414 0.000 1.114 184 L CA -0.336 54.248 54.840 -0.427 0.000 0.804 184 L CB 0.800 42.391 42.059 -0.781 0.000 1.146 184 L HN 0.472 nan 8.230 nan 0.000 0.451 185 I N 0.789 121.038 120.570 -0.534 0.000 2.499 185 I HA 0.310 4.483 4.170 0.005 0.000 0.288 185 I C -1.029 174.877 176.117 -0.353 0.000 1.048 185 I CA -0.442 60.686 61.300 -0.287 0.000 1.062 185 I CB 1.906 39.764 38.000 -0.236 0.000 1.238 185 I HN 0.427 nan 8.210 nan 0.000 0.426 186 W N 4.703 125.948 121.300 -0.091 0.000 2.475 186 W HA 0.648 5.310 4.660 0.004 0.000 0.317 186 W C 0.012 176.427 176.519 -0.173 0.000 1.046 186 W CA -0.968 56.299 57.345 -0.130 0.000 1.215 186 W CB 1.952 31.283 29.460 -0.216 0.000 1.335 186 W HN 0.448 nan 8.180 nan 0.000 0.471 187 A N 1.403 124.228 122.820 0.008 0.000 2.425 187 A HA 0.518 4.841 4.320 0.005 0.000 0.249 187 A C 1.027 178.335 177.584 -0.460 0.000 1.084 187 A CA 0.372 52.213 52.037 -0.326 0.000 0.781 187 A CB 0.493 19.397 19.000 -0.160 0.000 1.019 187 A HN 0.864 nan 8.150 nan 0.000 0.490 188 G N 0.882 109.191 108.800 -0.819 0.000 3.044 188 G HA2 0.359 4.322 3.960 0.005 0.000 0.223 188 G HA3 0.359 4.322 3.960 0.005 0.000 0.223 188 G C -0.026 174.642 174.900 -0.388 0.000 1.123 188 G CA -0.139 44.660 45.100 -0.503 0.000 0.765 188 G HN 0.670 nan 8.290 nan 0.000 0.546 189 F N 1.107 121.080 119.950 0.039 0.000 2.335 189 F HA 0.517 5.047 4.527 0.005 0.000 0.365 189 F C 0.293 176.140 175.800 0.079 0.000 1.122 189 F CA -2.393 55.630 58.000 0.037 0.000 1.151 189 F CB 0.770 39.815 39.000 0.075 0.000 1.282 189 F HN -0.218 nan 8.300 nan 0.000 0.513 190 D N 1.536 122.027 120.400 0.152 0.000 2.178 190 D HA -0.194 4.449 4.640 0.005 0.000 0.201 190 D C 2.017 178.457 176.300 0.233 0.000 0.980 190 D CA 1.505 55.618 54.000 0.188 0.000 0.842 190 D CB -0.086 40.734 40.800 0.035 0.000 0.948 190 D HN 0.711 nan 8.370 nan 0.000 0.472 191 E N 0.132 120.445 120.200 0.188 0.000 2.482 191 E HA -0.096 4.257 4.350 0.005 0.000 0.196 191 E C 1.001 177.703 176.600 0.170 0.000 1.047 191 E CA 0.357 56.843 56.400 0.142 0.000 0.869 191 E CB -0.143 29.608 29.700 0.085 0.000 0.836 191 E HN 0.328 nan 8.360 nan 0.000 0.520 192 M N 0.465 120.242 119.600 0.294 0.000 2.705 192 M HA 0.297 4.780 4.480 0.005 0.000 0.387 192 M C 1.338 177.911 176.300 0.455 0.000 1.204 192 M CA -0.248 55.241 55.300 0.315 0.000 0.905 192 M CB 0.547 33.303 32.600 0.260 0.000 1.394 192 M HN 0.005 nan 8.290 nan 0.000 0.515 193 M N 0.705 120.529 119.600 0.373 0.000 2.067 193 M HA -0.195 4.288 4.480 0.005 0.000 0.260 193 M C 1.921 178.388 176.300 0.278 0.000 1.069 193 M CA 2.000 57.518 55.300 0.364 0.000 1.117 193 M CB 0.058 32.842 32.600 0.308 0.000 1.334 193 M HN 0.524 nan 8.290 nan 0.000 0.407 194 L N 0.688 122.011 121.223 0.166 0.000 1.971 194 L HA -0.184 4.158 4.340 0.005 0.000 0.215 194 L C -0.723 176.183 176.870 0.061 0.000 1.072 194 L CA 1.958 56.843 54.840 0.075 0.000 0.758 194 L CB -1.605 40.455 42.059 0.000 0.000 0.889 194 L HN 0.217 nan 8.230 nan 0.000 0.433 195 P HA -0.148 nan 4.420 nan 0.000 0.220 195 P C 1.168 178.566 177.300 0.164 0.000 1.148 195 P CA 1.915 64.970 63.100 -0.075 0.000 0.803 195 P CB -0.083 31.366 31.700 -0.419 0.000 0.782 196 A N 0.850 123.935 122.820 0.442 0.000 1.873 196 A HA 0.026 4.349 4.320 0.005 0.000 0.215 196 A C 2.508 180.240 177.584 0.246 0.000 1.186 196 A CA 1.920 54.270 52.037 0.521 0.000 0.616 196 A CB -1.533 17.830 19.000 0.606 0.000 0.823 196 A HN 0.210 nan 8.150 nan 0.000 0.442 197 A N 0.346 123.276 122.820 0.184 0.000 2.019 197 A HA -0.090 4.233 4.320 0.005 0.000 0.219 197 A C 2.455 180.011 177.584 -0.046 0.000 1.164 197 A CA 2.215 54.257 52.037 0.009 0.000 0.644 197 A CB -0.918 18.035 19.000 -0.079 0.000 0.805 197 A HN 1.032 nan 8.150 nan 0.000 0.449 198 S N -0.318 115.380 115.700 -0.003 0.000 2.419 198 S HA -0.016 4.457 4.470 0.005 0.000 0.233 198 S C 1.392 175.982 174.600 -0.016 0.000 1.016 198 S CA 1.272 59.456 58.200 -0.028 0.000 0.974 198 S CB -0.477 62.703 63.200 -0.034 0.000 0.786 198 S HN 0.447 nan 8.310 nan 0.000 0.492 199 L N 1.132 122.369 121.223 0.023 0.000 2.653 199 L HA 0.369 4.711 4.340 0.005 0.000 0.231 199 L C 1.493 178.350 176.870 -0.022 0.000 1.153 199 L CA 0.188 55.038 54.840 0.017 0.000 0.933 199 L CB -0.398 41.704 42.059 0.072 0.000 1.175 199 L HN 0.582 nan 8.230 nan 0.000 0.473 200 G N 0.881 109.651 108.800 -0.049 0.000 2.160 200 G HA2 -0.258 3.705 3.960 0.005 0.000 0.244 200 G HA3 -0.258 3.705 3.960 0.005 0.000 0.244 200 G C 0.357 175.212 174.900 -0.074 0.000 1.022 200 G CA 0.190 45.241 45.100 -0.081 0.000 0.741 200 G HN 0.255 nan 8.290 nan 0.000 0.508 201 V N -2.667 117.228 119.914 -0.031 0.000 3.032 201 V HA 0.297 4.419 4.120 0.005 0.000 0.307 201 V C 1.191 177.298 176.094 0.022 0.000 1.097 201 V CA 0.768 63.056 62.300 -0.021 0.000 1.191 201 V CB 0.881 32.738 31.823 0.056 0.000 0.964 201 V HN 0.206 nan 8.190 nan 0.000 0.494 202 D N 2.176 122.512 120.400 -0.108 0.000 2.333 202 D HA 0.308 4.951 4.640 0.005 0.000 0.208 202 D C 0.742 177.060 176.300 0.029 0.000 0.984 202 D CA 1.455 55.392 54.000 -0.106 0.000 0.873 202 D CB 1.022 41.571 40.800 -0.417 0.000 0.935 202 D HN 0.971 nan 8.370 nan 0.000 0.521 203 G N -0.236 108.550 108.800 -0.024 0.000 2.428 203 G HA2 0.548 4.511 3.960 0.005 0.000 0.304 203 G HA3 0.548 4.511 3.960 0.005 0.000 0.304 203 G C -1.951 172.967 174.900 0.030 0.000 1.303 203 G CA -0.067 44.980 45.100 -0.088 0.000 0.825 203 G HN 0.187 nan 8.290 nan 0.000 0.484 204 A N -0.736 122.156 122.820 0.120 0.000 2.547 204 A HA 0.776 5.099 4.320 0.005 0.000 0.297 204 A C -1.467 176.329 177.584 0.353 0.000 1.056 204 A CA -0.443 51.724 52.037 0.217 0.000 0.688 204 A CB 1.248 20.377 19.000 0.215 0.000 1.282 204 A HN 0.921 nan 8.150 nan 0.000 0.400 205 I N 1.725 122.368 120.570 0.123 0.000 2.410 205 I HA 0.635 4.808 4.170 0.005 0.000 0.286 205 I C 0.470 176.411 176.117 -0.294 0.000 1.009 205 I CA -0.170 61.103 61.300 -0.045 0.000 1.111 205 I CB 2.281 40.033 38.000 -0.413 0.000 1.262 205 I HN 0.839 nan 8.210 nan 0.000 0.443 206 G N 2.245 110.689 108.800 -0.594 0.000 2.706 206 G HA2 0.378 4.340 3.960 0.005 0.000 0.297 206 G HA3 0.378 4.340 3.960 0.005 0.000 0.297 206 G C 0.327 174.818 174.900 -0.682 0.000 1.403 206 G CA -0.215 44.281 45.100 -1.005 0.000 0.954 206 G HN 0.572 nan 8.290 nan 0.000 0.500 207 S N -0.589 114.849 115.700 -0.436 0.000 2.428 207 S HA -0.125 4.348 4.470 0.005 0.000 0.230 207 S C 2.141 176.621 174.600 -0.200 0.000 1.014 207 S CA 1.927 59.978 58.200 -0.248 0.000 0.957 207 S CB -0.393 62.667 63.200 -0.233 0.000 0.784 207 S HN 1.083 nan 8.310 nan 0.000 0.499 208 T N -1.428 112.978 114.554 -0.246 0.000 3.113 208 T HA 0.183 4.536 4.350 0.005 0.000 0.256 208 T C 1.114 175.906 174.700 0.153 0.000 1.131 208 T CA 0.032 62.103 62.100 -0.048 0.000 1.074 208 T CB -0.676 68.184 68.868 -0.014 0.000 0.944 208 T HN 0.275 nan 8.240 nan 0.000 0.516 209 F N 2.537 122.497 119.950 0.017 0.000 2.502 209 F HA 0.226 4.756 4.527 0.004 0.000 0.298 209 F C 2.127 177.954 175.800 0.045 0.000 1.111 209 F CA -0.830 57.185 58.000 0.024 0.000 1.445 209 F CB -1.255 37.754 39.000 0.016 0.000 1.081 209 F HN 0.276 nan 8.300 nan 0.000 0.558 210 N N 0.617 119.440 118.700 0.204 0.000 2.364 210 N HA -0.110 4.632 4.740 0.005 0.000 0.183 210 N C 1.794 177.441 175.510 0.228 0.000 1.022 210 N CA 1.901 55.062 53.050 0.185 0.000 0.883 210 N CB 0.187 38.740 38.487 0.110 0.000 0.965 210 N HN 0.394 nan 8.380 nan 0.000 0.438 211 V N -3.824 116.200 119.914 0.184 0.000 3.539 211 V HA 0.303 4.426 4.120 0.005 0.000 0.262 211 V C 0.741 176.935 176.094 0.167 0.000 1.381 211 V CA 0.124 62.539 62.300 0.192 0.000 1.060 211 V CB 0.153 32.041 31.823 0.109 0.000 0.842 211 V HN -0.040 nan 8.190 nan 0.000 0.445 212 N N 1.310 120.107 118.700 0.163 0.000 2.401 212 N HA 0.342 5.085 4.740 0.005 0.000 0.264 212 N C 1.509 177.078 175.510 0.100 0.000 1.238 212 N CA 0.670 53.798 53.050 0.130 0.000 0.889 212 N CB 0.659 39.220 38.487 0.124 0.000 1.196 212 N HN 0.397 nan 8.380 nan 0.000 0.511 213 G N -0.665 108.178 108.800 0.072 0.000 2.432 213 G HA2 -0.184 3.778 3.960 0.005 0.000 0.219 213 G HA3 -0.184 3.778 3.960 0.005 0.000 0.219 213 G C 1.381 176.223 174.900 -0.095 0.000 1.135 213 G CA 0.900 45.973 45.100 -0.044 0.000 0.767 213 G HN 0.236 nan 8.290 nan 0.000 0.550 214 V N 0.742 120.633 119.914 -0.039 0.000 2.255 214 V HA -0.215 3.908 4.120 0.005 0.000 0.247 214 V C 2.952 179.026 176.094 -0.033 0.000 1.051 214 V CA 2.165 64.445 62.300 -0.034 0.000 1.018 214 V CB -0.480 31.339 31.823 -0.006 0.000 0.641 214 V HN 0.333 nan 8.190 nan 0.000 0.445 215 R N -0.077 120.416 120.500 -0.011 0.000 2.081 215 R HA -0.106 4.237 4.340 0.005 0.000 0.235 215 R C 2.437 178.715 176.300 -0.036 0.000 1.131 215 R CA 1.409 57.508 56.100 -0.002 0.000 0.960 215 R CB -0.652 29.665 30.300 0.029 0.000 0.856 215 R HN 0.545 nan 8.270 nan 0.000 0.436 216 A N 1.421 124.176 122.820 -0.109 0.000 1.908 216 A HA -0.218 4.105 4.320 0.005 0.000 0.218 216 A C 2.170 179.631 177.584 -0.205 0.000 1.181 216 A CA 1.508 53.395 52.037 -0.251 0.000 0.627 216 A CB -0.516 18.022 19.000 -0.769 0.000 0.818 216 A HN 0.251 nan 8.150 nan 0.000 0.445 217 R N -0.454 119.931 120.500 -0.192 0.000 2.081 217 R HA -0.189 4.154 4.340 0.005 0.000 0.235 217 R C 2.322 178.634 176.300 0.021 0.000 1.131 217 R CA 1.873 57.919 56.100 -0.089 0.000 0.960 217 R CB -0.302 29.943 30.300 -0.090 0.000 0.856 217 R HN 0.708 nan 8.270 nan 0.000 0.436 218 Q N 0.139 119.940 119.800 0.002 0.000 2.084 218 Q HA -0.139 4.204 4.340 0.005 0.000 0.202 218 Q C 2.208 178.230 176.000 0.037 0.000 0.978 218 Q CA 1.808 57.623 55.803 0.020 0.000 0.844 218 Q CB -0.118 28.626 28.738 0.010 0.000 0.898 218 Q HN 0.409 nan 8.270 nan 0.000 0.426 219 I N -0.054 120.542 120.570 0.044 0.000 2.163 219 I HA -0.291 3.882 4.170 0.005 0.000 0.243 219 I C 2.133 178.306 176.117 0.093 0.000 1.085 219 I CA 1.216 62.551 61.300 0.057 0.000 1.347 219 I CB -0.294 37.748 38.000 0.070 0.000 1.044 219 I HN 0.155 nan 8.210 nan 0.000 0.408 220 F N 1.752 121.678 119.950 -0.040 0.000 2.075 220 F HA -0.228 4.302 4.527 0.004 0.000 0.297 220 F C 2.518 178.302 175.800 -0.027 0.000 1.113 220 F CA 1.893 59.876 58.000 -0.029 0.000 1.218 220 F CB -0.241 38.731 39.000 -0.047 0.000 0.984 220 F HN 0.029 nan 8.300 nan 0.000 0.472 221 E N 0.097 120.349 120.200 0.087 0.000 2.072 221 E HA -0.194 4.159 4.350 0.005 0.000 0.191 221 E C 2.338 178.909 176.600 -0.049 0.000 0.985 221 E CA 1.376 57.776 56.400 -0.001 0.000 0.801 221 E CB -0.305 29.424 29.700 0.047 0.000 0.750 221 E HN 0.436 nan 8.360 nan 0.000 0.452 222 L N 0.627 121.833 121.223 -0.029 0.000 2.056 222 L HA -0.160 4.183 4.340 0.005 0.000 0.207 222 L C 2.565 179.397 176.870 -0.064 0.000 1.078 222 L CA 1.214 56.031 54.840 -0.037 0.000 0.749 222 L CB -0.474 41.573 42.059 -0.020 0.000 0.901 222 L HN 0.161 nan 8.230 nan 0.000 0.433 223 T N -0.588 113.917 114.554 -0.083 0.000 2.708 223 T HA -0.179 4.174 4.350 0.005 0.000 0.266 223 T C 1.912 176.527 174.700 -0.142 0.000 1.037 223 T CA 1.046 63.083 62.100 -0.104 0.000 1.146 223 T CB -0.095 68.712 68.868 -0.102 0.000 0.865 223 T HN 0.196 nan 8.240 nan 0.000 0.435 224 K N 1.317 121.590 120.400 -0.212 0.000 2.152 224 K HA 0.017 4.340 4.320 0.005 0.000 0.206 224 K C 2.358 178.881 176.600 -0.129 0.000 1.048 224 K CA 1.244 57.402 56.287 -0.214 0.000 0.933 224 K CB -0.347 31.975 32.500 -0.297 0.000 0.721 224 K HN 0.357 nan 8.250 nan 0.000 0.447 225 A N 0.124 122.886 122.820 -0.097 0.000 2.238 225 A HA 0.183 4.505 4.320 0.005 0.000 0.208 225 A C 1.366 178.915 177.584 -0.059 0.000 1.177 225 A CA 1.046 53.043 52.037 -0.067 0.000 0.804 225 A CB -0.187 18.783 19.000 -0.050 0.000 0.823 225 A HN 0.414 nan 8.150 nan 0.000 0.482 226 G N -0.590 108.171 108.800 -0.065 0.000 2.141 226 G HA2 -0.248 3.715 3.960 0.005 0.000 0.242 226 G HA3 -0.248 3.715 3.960 0.005 0.000 0.242 226 G C 0.221 175.095 174.900 -0.044 0.000 0.982 226 G CA 0.407 45.475 45.100 -0.053 0.000 0.662 226 G HN 0.527 nan 8.290 nan 0.000 0.527 227 K N 0.821 121.194 120.400 -0.044 0.000 2.518 227 K HA 0.500 4.823 4.320 0.005 0.000 0.244 227 K C 1.868 178.446 176.600 -0.036 0.000 1.232 227 K CA -0.528 55.739 56.287 -0.034 0.000 1.189 227 K CB 0.056 32.539 32.500 -0.028 0.000 1.737 227 K HN 0.341 nan 8.250 nan 0.000 0.333 228 L N 0.603 121.802 121.223 -0.040 0.000 2.042 228 L HA -0.240 4.103 4.340 0.005 0.000 0.210 228 L C 2.041 178.884 176.870 -0.045 0.000 1.076 228 L CA 1.258 56.071 54.840 -0.045 0.000 0.749 228 L CB -0.351 41.681 42.059 -0.045 0.000 0.893 228 L HN 0.350 nan 8.230 nan 0.000 0.432 229 K N 0.376 120.757 120.400 -0.031 0.000 2.097 229 K HA -0.142 4.181 4.320 0.005 0.000 0.205 229 K C 1.936 178.525 176.600 -0.018 0.000 1.050 229 K CA 1.242 57.516 56.287 -0.022 0.000 0.938 229 K CB -0.202 32.294 32.500 -0.006 0.000 0.718 229 K HN 0.433 nan 8.250 nan 0.000 0.442 230 E N 0.661 120.852 120.200 -0.016 0.000 2.106 230 E HA -0.103 4.250 4.350 0.005 0.000 0.192 230 E C 2.009 178.599 176.600 -0.016 0.000 0.984 230 E CA 0.956 57.351 56.400 -0.008 0.000 0.806 230 E CB -0.052 29.644 29.700 -0.007 0.000 0.750 230 E HN 0.290 nan 8.360 nan 0.000 0.458 231 A N 1.068 123.870 122.820 -0.030 0.000 1.898 231 A HA -0.147 4.176 4.320 0.005 0.000 0.216 231 A C 2.133 179.679 177.584 -0.064 0.000 1.181 231 A CA 0.899 52.916 52.037 -0.034 0.000 0.620 231 A CB -0.485 18.492 19.000 -0.038 0.000 0.819 231 A HN 0.230 nan 8.150 nan 0.000 0.442 232 L N 0.072 121.233 121.223 -0.103 0.000 2.083 232 L HA -0.139 4.204 4.340 0.005 0.000 0.209 232 L C 2.145 178.870 176.870 -0.240 0.000 1.083 232 L CA 2.174 56.876 54.840 -0.230 0.000 0.752 232 L CB -0.639 41.276 42.059 -0.239 0.000 0.899 232 L HN 0.380 nan 8.230 nan 0.000 0.433 233 E N -0.133 120.030 120.200 -0.061 0.000 2.110 233 E HA -0.206 4.147 4.350 0.005 0.000 0.193 233 E C 2.294 178.927 176.600 0.055 0.000 0.988 233 E CA 1.764 58.199 56.400 0.057 0.000 0.804 233 E CB -0.263 29.482 29.700 0.074 0.000 0.745 233 E HN 0.618 nan 8.360 nan 0.000 0.458 234 I N 0.597 121.176 120.570 0.015 0.000 2.500 234 I HA -0.219 3.953 4.170 0.005 0.000 0.252 234 I C 2.583 178.713 176.117 0.021 0.000 1.142 234 I CA 0.671 61.989 61.300 0.031 0.000 1.451 234 I CB -0.101 37.913 38.000 0.024 0.000 1.093 234 I HN 0.030 nan 8.210 nan 0.000 0.430 235 Q N 0.404 120.187 119.800 -0.029 0.000 2.172 235 Q HA -0.200 4.143 4.340 0.005 0.000 0.200 235 Q C 2.185 178.191 176.000 0.010 0.000 0.964 235 Q CA 1.614 57.399 55.803 -0.029 0.000 0.855 235 Q CB -0.068 28.622 28.738 -0.081 0.000 0.918 235 Q HN 0.454 nan 8.270 nan 0.000 0.444 236 H N -1.011 118.071 119.070 0.021 0.000 2.357 236 H HA -0.051 4.508 4.556 0.005 0.000 0.301 236 H C 2.033 177.368 175.328 0.013 0.000 1.082 236 H CA 1.666 57.725 56.048 0.018 0.000 1.342 236 H CB -0.292 29.487 29.762 0.028 0.000 1.389 236 H HN 0.149 nan 8.280 nan 0.000 0.511 237 V N 0.489 120.503 119.914 0.167 0.000 2.307 237 V HA -0.223 3.900 4.120 0.005 0.000 0.245 237 V C 2.455 178.509 176.094 -0.067 0.000 1.045 237 V CA 2.116 64.483 62.300 0.112 0.000 1.024 237 V CB -0.814 31.108 31.823 0.165 0.000 0.651 237 V HN 0.443 nan 8.190 nan 0.000 0.449 238 T N 0.646 115.185 114.554 -0.026 0.000 2.699 238 T HA -0.206 4.147 4.350 0.005 0.000 0.268 238 T C 1.742 176.376 174.700 -0.110 0.000 1.036 238 T CA 1.918 63.978 62.100 -0.066 0.000 1.147 238 T CB -0.389 68.490 68.868 0.017 0.000 0.862 238 T HN 0.431 nan 8.240 nan 0.000 0.446 239 N N 0.900 119.572 118.700 -0.046 0.000 2.409 239 N HA -0.023 4.720 4.740 0.005 0.000 0.179 239 N C 1.418 176.873 175.510 -0.092 0.000 1.032 239 N CA 0.576 53.605 53.050 -0.035 0.000 0.898 239 N CB -0.271 38.239 38.487 0.038 0.000 0.971 239 N HN 0.338 nan 8.380 nan 0.000 0.441 240 D N 0.298 120.606 120.400 -0.153 0.000 2.117 240 D HA -0.089 4.554 4.640 0.005 0.000 0.198 240 D C 1.945 177.974 176.300 -0.451 0.000 0.982 240 D CA 0.378 54.269 54.000 -0.182 0.000 0.828 240 D CB -0.185 40.604 40.800 -0.019 0.000 0.967 240 D HN 0.132 nan 8.370 nan 0.000 0.464 241 L N 0.786 121.490 121.223 -0.864 0.000 2.005 241 L HA -0.068 4.275 4.340 0.005 0.000 0.207 241 L C 2.101 178.806 176.870 -0.275 0.000 1.072 241 L CA 1.398 55.762 54.840 -0.793 0.000 0.744 241 L CB -0.613 41.030 42.059 -0.694 0.000 0.895 241 L HN -0.019 nan 8.230 nan 0.000 0.433 242 I N -0.310 120.145 120.570 -0.191 0.000 2.179 242 I HA -0.309 3.864 4.170 0.005 0.000 0.242 242 I C 2.572 178.654 176.117 -0.059 0.000 1.088 242 I CA 1.734 62.982 61.300 -0.087 0.000 1.357 242 I CB -0.416 37.556 38.000 -0.047 0.000 1.051 242 I HN 0.486 nan 8.210 nan 0.000 0.409 243 E N 1.157 121.323 120.200 -0.056 0.000 2.070 243 E HA -0.238 4.115 4.350 0.005 0.000 0.197 243 E C 2.252 178.850 176.600 -0.003 0.000 1.004 243 E CA 1.651 58.039 56.400 -0.020 0.000 0.805 243 E CB -0.299 29.396 29.700 -0.007 0.000 0.744 243 E HN 0.516 nan 8.360 nan 0.000 0.451 244 G N 1.157 109.956 108.800 -0.002 0.000 2.418 244 G HA2 -0.239 3.724 3.960 0.005 0.000 0.217 244 G HA3 -0.239 3.724 3.960 0.005 0.000 0.217 244 G C 1.626 176.543 174.900 0.029 0.000 1.158 244 G CA 0.939 46.064 45.100 0.042 0.000 0.771 244 G HN 0.280 nan 8.290 nan 0.000 0.545 245 I N 0.241 120.814 120.570 0.003 0.000 2.179 245 I HA -0.151 4.022 4.170 0.005 0.000 0.242 245 I C 2.745 178.865 176.117 0.005 0.000 1.088 245 I CA 0.758 62.059 61.300 0.002 0.000 1.357 245 I CB -0.175 37.811 38.000 -0.023 0.000 1.051 245 I HN 0.140 nan 8.210 nan 0.000 0.409 246 L N 0.279 121.501 121.223 -0.003 0.000 2.027 246 L HA -0.187 4.156 4.340 0.005 0.000 0.206 246 L C 2.811 179.695 176.870 0.024 0.000 1.074 246 L CA 1.366 56.209 54.840 0.005 0.000 0.745 246 L CB -0.669 41.386 42.059 -0.007 0.000 0.898 246 L HN 0.234 nan 8.230 nan 0.000 0.433 247 A N -0.491 122.345 122.820 0.025 0.000 1.972 247 A HA -0.240 4.083 4.320 0.005 0.000 0.219 247 A C 2.056 179.664 177.584 0.040 0.000 1.169 247 A CA 1.873 53.930 52.037 0.034 0.000 0.635 247 A CB -0.715 18.306 19.000 0.034 0.000 0.810 247 A HN 0.528 nan 8.150 nan 0.000 0.446 248 N N -0.652 118.073 118.700 0.041 0.000 2.463 248 N HA 0.166 4.909 4.740 0.005 0.000 0.181 248 N C 0.304 175.845 175.510 0.052 0.000 1.078 248 N CA 0.702 53.779 53.050 0.045 0.000 0.902 248 N CB 0.165 38.679 38.487 0.045 0.000 0.970 248 N HN 0.535 nan 8.380 nan 0.000 0.451 249 G N 1.388 110.223 108.800 0.058 0.000 3.353 249 G HA2 -0.147 3.816 3.960 0.005 0.000 0.682 249 G HA3 -0.147 3.816 3.960 0.005 0.000 0.682 249 G C 0.197 175.149 174.900 0.086 0.000 1.192 249 G CA -0.283 44.868 45.100 0.085 0.000 1.111 249 G HN 0.169 nan 8.290 nan 0.000 0.493 250 L N 3.086 124.361 121.223 0.086 0.000 1.971 250 L HA -0.014 4.328 4.340 0.005 0.000 0.215 250 L C 2.574 179.421 176.870 -0.039 0.000 1.072 250 L CA 2.624 57.458 54.840 -0.011 0.000 0.758 250 L CB -0.764 41.241 42.059 -0.090 0.000 0.889 250 L HN 0.714 nan 8.230 nan 0.000 0.433 251 Y N -0.536 119.790 120.300 0.044 0.000 2.114 251 Y HA -0.216 4.337 4.550 0.005 0.000 0.284 251 Y C 2.439 178.365 175.900 0.044 0.000 1.143 251 Y CA 1.922 60.054 58.100 0.053 0.000 1.135 251 Y CB -0.657 37.846 38.460 0.071 0.000 0.980 251 Y HN 0.133 nan 8.280 nan 0.000 0.499 252 L N -0.984 120.362 121.223 0.205 0.000 2.046 252 L HA -0.236 4.107 4.340 0.005 0.000 0.208 252 L C 2.293 179.198 176.870 0.057 0.000 1.077 252 L CA 1.750 56.656 54.840 0.109 0.000 0.747 252 L CB -0.889 41.224 42.059 0.090 0.000 0.896 252 L HN 0.252 nan 8.230 nan 0.000 0.432 253 T N 0.074 114.658 114.554 0.050 0.000 2.746 253 T HA -0.140 4.213 4.350 0.005 0.000 0.267 253 T C 1.897 176.604 174.700 0.012 0.000 1.039 253 T CA 1.314 63.430 62.100 0.027 0.000 1.142 253 T CB -0.199 68.686 68.868 0.028 0.000 0.866 253 T HN 0.199 nan 8.240 nan 0.000 0.444 254 I N 0.758 121.327 120.570 -0.001 0.000 2.226 254 I HA -0.166 4.007 4.170 0.005 0.000 0.245 254 I C 2.523 178.635 176.117 -0.009 0.000 1.100 254 I CA 1.298 62.590 61.300 -0.012 0.000 1.374 254 I CB -0.296 37.679 38.000 -0.041 0.000 1.057 254 I HN 0.185 nan 8.210 nan 0.000 0.413 255 K N 0.415 120.819 120.400 0.006 0.000 2.097 255 K HA -0.171 4.152 4.320 0.005 0.000 0.206 255 K C 1.989 178.568 176.600 -0.036 0.000 1.049 255 K CA 1.081 57.362 56.287 -0.010 0.000 0.933 255 K CB -0.089 32.421 32.500 0.016 0.000 0.717 255 K HN 0.264 nan 8.250 nan 0.000 0.442 256 E N 0.916 121.101 120.200 -0.025 0.000 2.152 256 E HA -0.089 4.264 4.350 0.005 0.000 0.192 256 E C 2.079 178.663 176.600 -0.027 0.000 0.983 256 E CA 0.730 57.110 56.400 -0.032 0.000 0.818 256 E CB -0.061 29.628 29.700 -0.018 0.000 0.758 256 E HN 0.318 nan 8.360 nan 0.000 0.467 257 L N 0.303 121.516 121.223 -0.017 0.000 2.093 257 L HA -0.130 4.213 4.340 0.005 0.000 0.208 257 L C 2.528 179.365 176.870 -0.054 0.000 1.085 257 L CA 0.662 55.495 54.840 -0.012 0.000 0.755 257 L CB -0.390 41.677 42.059 0.014 0.000 0.904 257 L HN 0.099 nan 8.230 nan 0.000 0.435 258 L N -0.257 120.912 121.223 -0.090 0.000 2.046 258 L HA -0.228 4.115 4.340 0.005 0.000 0.208 258 L C 2.641 179.426 176.870 -0.142 0.000 1.077 258 L CA 1.422 56.156 54.840 -0.177 0.000 0.747 258 L CB -0.441 41.519 42.059 -0.166 0.000 0.896 258 L HN 0.207 nan 8.230 nan 0.000 0.432 259 K N 0.129 120.474 120.400 -0.090 0.000 2.103 259 K HA -0.169 4.154 4.320 0.005 0.000 0.207 259 K C 1.955 178.523 176.600 -0.053 0.000 1.048 259 K CA 1.177 57.422 56.287 -0.069 0.000 0.930 259 K CB -0.262 32.200 32.500 -0.064 0.000 0.716 259 K HN 0.287 nan 8.250 nan 0.000 0.444 260 L N 1.090 122.287 121.223 -0.044 0.000 2.456 260 L HA -0.097 4.246 4.340 0.005 0.000 0.224 260 L C 1.421 178.278 176.870 -0.021 0.000 1.148 260 L CA 0.577 55.404 54.840 -0.023 0.000 0.825 260 L CB -0.080 41.974 42.059 -0.008 0.000 0.937 260 L HN 0.114 nan 8.230 nan 0.000 0.450 261 E N -0.012 120.157 120.200 -0.051 0.000 2.463 261 E HA 0.123 4.475 4.350 0.005 0.000 0.193 261 E C 1.438 178.021 176.600 -0.027 0.000 1.041 261 E CA 0.600 56.978 56.400 -0.036 0.000 0.879 261 E CB 0.549 30.193 29.700 -0.094 0.000 0.997 261 E HN 0.378 nan 8.360 nan 0.000 0.478 262 G N 0.773 109.553 108.800 -0.034 0.000 2.136 262 G HA2 -0.261 3.702 3.960 0.005 0.000 0.242 262 G HA3 -0.261 3.702 3.960 0.005 0.000 0.242 262 G C 0.239 175.121 174.900 -0.030 0.000 0.989 262 G CA 0.329 45.417 45.100 -0.020 0.000 0.682 262 G HN 0.168 nan 8.290 nan 0.000 0.522 263 V N 1.039 120.911 119.914 -0.069 0.000 2.394 263 V HA 0.425 4.548 4.120 0.005 0.000 0.282 263 V C 0.315 176.373 176.094 -0.060 0.000 1.031 263 V CA -0.373 61.885 62.300 -0.071 0.000 0.881 263 V CB 1.767 33.505 31.823 -0.141 0.000 0.982 263 V HN 0.315 nan 8.190 nan 0.000 0.451 264 D N 4.589 124.968 120.400 -0.036 0.000 2.545 264 D HA 0.235 4.878 4.640 0.005 0.000 0.227 264 D C 1.026 177.304 176.300 -0.036 0.000 1.150 264 D CA 0.183 54.165 54.000 -0.029 0.000 1.046 264 D CB 0.861 41.657 40.800 -0.007 0.000 1.098 264 D HN 0.626 nan 8.370 nan 0.000 0.502 265 A N 2.519 125.307 122.820 -0.053 0.000 2.235 265 A HA 0.438 4.760 4.320 0.005 0.000 0.208 265 A C 1.576 179.142 177.584 -0.029 0.000 1.172 265 A CA 0.592 52.600 52.037 -0.047 0.000 0.786 265 A CB -0.642 18.328 19.000 -0.050 0.000 0.804 265 A HN 0.740 nan 8.150 nan 0.000 0.479 266 G N -1.125 107.652 108.800 -0.039 0.000 2.574 266 G HA2 -0.281 3.681 3.960 0.005 0.000 0.282 266 G HA3 -0.281 3.681 3.960 0.005 0.000 0.282 266 G C -0.080 174.758 174.900 -0.103 0.000 1.257 266 G CA 0.642 45.743 45.100 0.002 0.000 0.956 266 G HN 0.530 nan 8.290 nan 0.000 0.560 267 Y N -0.911 119.468 120.300 0.130 0.000 2.596 267 Y HA 0.612 5.165 4.550 0.005 0.000 0.326 267 Y C 1.284 177.324 175.900 0.233 0.000 1.167 267 Y CA -0.650 57.537 58.100 0.144 0.000 1.246 267 Y CB 1.101 39.628 38.460 0.113 0.000 1.347 267 Y HN 0.738 nan 8.280 nan 0.000 0.515 268 C N 1.186 120.673 119.300 0.312 0.000 2.362 268 C HA 0.545 5.008 4.460 0.005 0.000 0.363 268 C C 0.265 175.259 174.990 0.007 0.000 1.220 268 C CA -0.700 58.445 59.018 0.211 0.000 2.379 268 C CB 0.680 28.482 27.740 0.103 0.000 2.351 268 C HN 0.688 nan 8.230 nan 0.000 0.582 269 R N 1.678 121.989 120.500 -0.314 0.000 2.265 269 R HA 0.253 4.596 4.340 0.005 0.000 0.314 269 R C 0.177 176.308 176.300 -0.281 0.000 1.053 269 R CA 0.319 56.096 56.100 -0.539 0.000 0.931 269 R CB -0.035 29.601 30.300 -1.107 0.000 1.024 269 R HN 0.771 nan 8.270 nan 0.000 0.457 270 E N 5.164 125.248 120.200 -0.194 0.000 2.478 270 E HA -0.070 4.283 4.350 0.005 0.000 0.262 270 E C -1.294 175.225 176.600 -0.136 0.000 1.243 270 E CA -0.470 55.852 56.400 -0.130 0.000 1.039 270 E CB 0.195 29.839 29.700 -0.094 0.000 0.983 270 E HN 0.597 nan 8.360 nan 0.000 0.479 271 P HA -0.277 nan 4.420 nan 0.000 0.223 271 P C 0.163 177.419 177.300 -0.072 0.000 1.153 271 P CA 1.646 64.703 63.100 -0.072 0.000 0.832 271 P CB -0.035 31.633 31.700 -0.055 0.000 0.762 272 M N -0.712 118.828 119.600 -0.100 0.000 2.240 272 M HA 0.074 4.557 4.480 0.005 0.000 0.333 272 M C 0.597 176.871 176.300 -0.042 0.000 1.110 272 M CA 0.334 55.581 55.300 -0.087 0.000 1.173 272 M CB -0.038 32.474 32.600 -0.147 0.000 1.458 272 M HN -0.286 nan 8.290 nan 0.000 0.458 273 T N 1.581 116.131 114.554 -0.008 0.000 2.831 273 T HA 0.028 4.381 4.350 0.005 0.000 0.291 273 T C 1.294 176.023 174.700 0.048 0.000 0.981 273 T CA -0.027 62.087 62.100 0.022 0.000 1.174 273 T CB 0.215 69.105 68.868 0.036 0.000 0.929 273 T HN 0.851 nan 8.240 nan 0.000 0.532 274 S N 3.014 118.753 115.700 0.066 0.000 2.446 274 S HA 0.075 4.547 4.470 0.005 0.000 0.225 274 S C 0.610 175.366 174.600 0.260 0.000 1.016 274 S CA 0.308 58.593 58.200 0.142 0.000 0.943 274 S CB 0.144 63.408 63.200 0.106 0.000 0.786 274 S HN 0.552 nan 8.310 nan 0.000 0.508 275 K N 1.479 122.006 120.400 0.213 0.000 2.292 275 K HA 0.668 4.990 4.320 0.005 0.000 0.257 275 K C -1.018 175.642 176.600 0.100 0.000 0.940 275 K CA -0.487 55.931 56.287 0.220 0.000 0.811 275 K CB 1.996 34.650 32.500 0.255 0.000 1.120 275 K HN 0.251 nan 8.250 nan 0.000 0.428 276 A N 2.300 125.147 122.820 0.045 0.000 2.409 276 A HA 0.204 4.527 4.320 0.005 0.000 0.267 276 A C 0.717 178.322 177.584 0.035 0.000 1.127 276 A CA -0.297 51.759 52.037 0.031 0.000 0.795 276 A CB -0.070 18.932 19.000 0.004 0.000 1.061 276 A HN 0.800 nan 8.150 nan 0.000 0.502 277 T N 0.011 114.587 114.554 0.038 0.000 2.667 277 T HA 0.364 4.717 4.350 0.005 0.000 0.305 277 T C 1.458 176.174 174.700 0.027 0.000 1.022 277 T CA 0.165 62.286 62.100 0.035 0.000 0.995 277 T CB 0.450 69.338 68.868 0.033 0.000 1.026 277 T HN 1.213 nan 8.240 nan 0.000 0.527 278 A N -0.402 122.433 122.820 0.025 0.000 1.930 278 A HA -0.032 4.291 4.320 0.005 0.000 0.217 278 A C 2.330 179.926 177.584 0.019 0.000 1.175 278 A CA 1.802 53.852 52.037 0.020 0.000 0.627 278 A CB -1.116 17.896 19.000 0.019 0.000 0.815 278 A HN 1.024 nan 8.150 nan 0.000 0.443 279 E N -0.417 119.796 120.200 0.022 0.000 2.107 279 E HA -0.207 4.145 4.350 0.005 0.000 0.191 279 E C 2.109 178.724 176.600 0.024 0.000 0.982 279 E CA 1.078 57.491 56.400 0.022 0.000 0.809 279 E CB -0.123 29.590 29.700 0.023 0.000 0.756 279 E HN 0.756 nan 8.360 nan 0.000 0.459 280 Q N -0.190 119.626 119.800 0.026 0.000 2.119 280 Q HA -0.121 4.221 4.340 0.005 0.000 0.201 280 Q C 2.278 178.291 176.000 0.022 0.000 0.972 280 Q CA 1.467 57.287 55.803 0.028 0.000 0.847 280 Q CB 0.195 28.952 28.738 0.031 0.000 0.903 280 Q HN 0.209 nan 8.270 nan 0.000 0.433 281 V N 0.762 120.685 119.914 0.016 0.000 2.358 281 V HA -0.257 3.866 4.120 0.005 0.000 0.246 281 V C 2.203 178.305 176.094 0.012 0.000 1.047 281 V CA 1.784 64.089 62.300 0.008 0.000 1.035 281 V CB -0.882 30.942 31.823 0.002 0.000 0.658 281 V HN 0.387 nan 8.190 nan 0.000 0.452 282 A N -0.269 122.560 122.820 0.015 0.000 1.898 282 A HA -0.236 4.087 4.320 0.005 0.000 0.216 282 A C 2.346 179.943 177.584 0.021 0.000 1.181 282 A CA 2.038 54.085 52.037 0.016 0.000 0.620 282 A CB -0.461 18.548 19.000 0.015 0.000 0.819 282 A HN 0.502 nan 8.150 nan 0.000 0.442 283 K N -0.261 120.155 120.400 0.027 0.000 2.097 283 K HA -0.091 4.232 4.320 0.005 0.000 0.206 283 K C 2.107 178.734 176.600 0.046 0.000 1.049 283 K CA 1.167 57.476 56.287 0.038 0.000 0.933 283 K CB -0.302 32.223 32.500 0.042 0.000 0.717 283 K HN 0.373 nan 8.250 nan 0.000 0.442 284 A N 1.572 124.416 122.820 0.040 0.000 1.933 284 A HA -0.188 4.134 4.320 0.005 0.000 0.218 284 A C 2.027 179.636 177.584 0.041 0.000 1.175 284 A CA 1.619 53.682 52.037 0.043 0.000 0.628 284 A CB -0.434 18.582 19.000 0.026 0.000 0.814 284 A HN 0.342 nan 8.150 nan 0.000 0.444 285 K N -0.454 119.962 120.400 0.027 0.000 2.057 285 K HA -0.202 4.121 4.320 0.005 0.000 0.207 285 K C 1.282 177.892 176.600 0.018 0.000 1.049 285 K CA 1.713 58.012 56.287 0.019 0.000 0.931 285 K CB -0.233 32.274 32.500 0.010 0.000 0.714 285 K HN 0.356 nan 8.250 nan 0.000 0.440 286 D N 1.043 121.455 120.400 0.019 0.000 2.097 286 D HA -0.157 4.485 4.640 0.005 0.000 0.195 286 D C 2.016 178.325 176.300 0.014 0.000 0.989 286 D CA 0.996 54.999 54.000 0.006 0.000 0.827 286 D CB -0.220 40.588 40.800 0.013 0.000 0.966 286 D HN 0.202 nan 8.370 nan 0.000 0.456 287 L N 0.357 121.630 121.223 0.083 0.000 2.046 287 L HA -0.210 4.133 4.340 0.005 0.000 0.208 287 L C 2.342 179.323 176.870 0.186 0.000 1.077 287 L CA 1.093 56.056 54.840 0.205 0.000 0.747 287 L CB -0.346 41.850 42.059 0.228 0.000 0.896 287 L HN 0.018 nan 8.230 nan 0.000 0.432 288 K N 0.783 121.246 120.400 0.106 0.000 2.026 288 K HA -0.156 4.167 4.320 0.005 0.000 0.208 288 K C 1.992 178.616 176.600 0.040 0.000 1.048 288 K CA 1.808 58.144 56.287 0.082 0.000 0.929 288 K CB -0.413 32.117 32.500 0.050 0.000 0.713 288 K HN 0.193 nan 8.250 nan 0.000 0.439 289 A N 0.725 123.545 122.820 -0.001 0.000 1.902 289 A HA -0.152 4.171 4.320 0.005 0.000 0.217 289 A C 2.193 179.719 177.584 -0.097 0.000 1.181 289 A CA 1.923 53.938 52.037 -0.035 0.000 0.623 289 A CB -0.579 18.397 19.000 -0.039 0.000 0.818 289 A HN 0.438 nan 8.150 nan 0.000 0.443 290 K N -2.140 118.137 120.400 -0.205 0.000 2.103 290 K HA -0.033 4.290 4.320 0.005 0.000 0.204 290 K C 0.837 177.132 176.600 -0.508 0.000 1.052 290 K CA 1.503 57.508 56.287 -0.469 0.000 0.945 290 K CB -0.094 31.898 32.500 -0.846 0.000 0.722 290 K HN 0.467 nan 8.250 nan 0.000 0.443 291 F N -0.964 119.002 119.950 0.027 0.000 2.789 291 F HA 0.250 4.780 4.527 0.005 0.000 0.320 291 F C 0.639 176.460 175.800 0.036 0.000 1.079 291 F CA -0.179 57.841 58.000 0.033 0.000 1.205 291 F CB 0.734 39.757 39.000 0.038 0.000 1.046 291 F HN -0.174 nan 8.300 nan 0.000 0.586 292 L N -0.602 120.735 121.223 0.190 0.000 3.255 292 L HA 0.357 4.700 4.340 0.005 0.000 0.293 292 L C -0.059 176.863 176.870 0.086 0.000 1.302 292 L CA 0.093 55.016 54.840 0.138 0.000 0.977 292 L CB 0.245 42.389 42.059 0.141 0.000 1.390 292 L HN -0.103 nan 8.230 nan 0.000 0.588 293 S N 0.000 115.736 115.700 0.060 0.000 2.498 293 S HA 0.000 4.473 4.470 0.005 0.000 0.327 293 S CA 0.000 58.222 58.200 0.037 0.000 1.107 293 S CB 0.000 63.210 63.200 0.017 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517