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 2wek_1_B DATA FIRST_RESID 32 DATA SEQUENCE MMQKLVVTRL SPNFREAVTL SRDCPVPLPG DGDLLVRNRF VGVNASDINY DATA SEQUENCE SAGRYDPSVK PPFDIGFEGI GEVVALGLSA SARYTVGQAV AYMAPGSFAE DATA SEQUENCE YTVVPASIAT PVPSVKPEYL TLLVSGTTAY ISLKELGGLS EGKKVLVTAA DATA SEQUENCE AGGTGQFAMQ LSKKAKCHVI GTCSSDEKSA FLKSLGCDRP INYKTEPVGT DATA SEQUENCE VLKQEYPEGV DVVYESVGGA MFDLAVDALA TKGRLIVIGF ISGYQTPTGL DATA SEQUENCE SPVKAGTLPA KLLKKSASVQ GFFLNHYLSK YQAAMSHLLE MCVSGDLVCE DATA SEQUENCE VDLGDLSPEG RFTGLESIFR AVNYMYMGKN TGKIVVELPH 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 32 M HA 0.000 nan 4.480 nan 0.000 0.227 32 M C 0.000 176.310 176.300 0.016 0.000 1.140 32 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 32 M CB 0.000 32.600 32.600 0.001 0.000 1.302 33 M N -0.405 119.224 119.600 0.048 0.000 2.833 33 M HA 0.790 5.270 4.480 -0.001 0.000 0.270 33 M C -1.484 174.868 176.300 0.088 0.000 1.209 33 M CA -0.813 54.551 55.300 0.106 0.000 0.826 33 M CB 1.881 34.598 32.600 0.194 0.000 1.657 33 M HN 0.896 nan 8.290 nan 0.000 0.492 34 Q N 1.375 121.232 119.800 0.095 0.000 2.222 34 Q HA 0.729 5.069 4.340 -0.001 0.000 0.252 34 Q C -1.346 174.706 176.000 0.086 0.000 0.926 34 Q CA -0.810 55.039 55.803 0.076 0.000 0.899 34 Q CB 2.202 30.978 28.738 0.063 0.000 1.250 34 Q HN 0.671 nan 8.270 nan 0.000 0.441 35 K N 0.147 120.594 120.400 0.079 0.000 2.587 35 K HA 0.430 4.750 4.320 -0.001 0.000 0.276 35 K C -1.551 175.098 176.600 0.082 0.000 0.956 35 K CA -0.821 55.520 56.287 0.091 0.000 0.857 35 K CB 0.889 33.449 32.500 0.100 0.000 1.431 35 K HN 0.407 nan 8.250 nan 0.000 0.420 36 L N 2.102 123.384 121.223 0.097 0.000 2.326 36 L HA 0.515 4.855 4.340 -0.001 0.000 0.278 36 L C -0.647 176.249 176.870 0.044 0.000 1.092 36 L CA -1.108 53.773 54.840 0.068 0.000 0.810 36 L CB 1.469 43.570 42.059 0.070 0.000 1.153 36 L HN 0.403 nan 8.230 nan 0.000 0.439 37 V N 3.430 123.332 119.914 -0.019 0.000 2.638 37 V HA 0.271 4.391 4.120 -0.001 0.000 0.306 37 V C -0.020 175.959 176.094 -0.191 0.000 1.052 37 V CA -0.774 61.480 62.300 -0.077 0.000 0.885 37 V CB 2.341 34.130 31.823 -0.056 0.000 0.999 37 V HN 0.390 nan 8.190 nan 0.000 0.424 38 V N 4.304 124.011 119.914 -0.346 0.000 2.446 38 V HA 0.191 4.311 4.120 -0.001 0.000 0.276 38 V C 1.304 177.115 176.094 -0.472 0.000 1.030 38 V CA 0.885 62.872 62.300 -0.522 0.000 1.033 38 V CB 0.816 32.063 31.823 -0.960 0.000 0.993 38 V HN 1.140 nan 8.190 nan 0.000 0.477 39 T N 1.066 115.443 114.554 -0.294 0.000 3.003 39 T HA 0.213 4.563 4.350 -0.001 0.000 0.261 39 T C 0.503 175.108 174.700 -0.159 0.000 1.003 39 T CA -0.155 61.826 62.100 -0.197 0.000 0.917 39 T CB 0.333 69.128 68.868 -0.121 0.000 1.084 39 T HN 0.437 nan 8.240 nan 0.000 0.522 40 R N 0.533 120.930 120.500 -0.170 0.000 2.548 40 R HA 0.617 4.957 4.340 -0.001 0.000 0.280 40 R C -1.714 174.521 176.300 -0.108 0.000 1.061 40 R CA -0.821 55.214 56.100 -0.110 0.000 0.915 40 R CB 0.808 31.064 30.300 -0.074 0.000 1.210 40 R HN 0.452 nan 8.270 nan 0.000 0.442 41 L N 3.143 124.331 121.223 -0.059 0.000 2.433 41 L HA 0.507 4.847 4.340 -0.001 0.000 0.275 41 L C 0.418 177.284 176.870 -0.008 0.000 1.128 41 L CA 0.339 55.169 54.840 -0.018 0.000 0.875 41 L CB 1.279 43.353 42.059 0.026 0.000 1.171 41 L HN 0.709 nan 8.230 nan 0.000 0.463 42 S N 4.279 119.978 115.700 -0.002 0.000 2.542 42 S HA 0.442 4.911 4.470 -0.001 0.000 0.276 42 S C -2.330 172.293 174.600 0.038 0.000 1.148 42 S CA -0.869 57.339 58.200 0.014 0.000 0.886 42 S CB 2.056 65.256 63.200 0.001 0.000 1.109 42 S HN 0.364 nan 8.310 nan 0.000 0.458 43 P HA 0.059 nan 4.420 nan 0.000 0.245 43 P C -0.174 177.156 177.300 0.051 0.000 1.212 43 P CA 0.198 63.334 63.100 0.060 0.000 0.774 43 P CB -0.268 31.465 31.700 0.055 0.000 0.999 44 N N 0.249 118.982 118.700 0.054 0.000 2.437 44 N HA 0.040 4.780 4.740 -0.001 0.000 0.243 44 N C 0.473 176.062 175.510 0.132 0.000 1.041 44 N CA -0.488 52.608 53.050 0.077 0.000 0.940 44 N CB 0.186 38.706 38.487 0.055 0.000 1.133 44 N HN -0.167 nan 8.380 nan 0.000 0.506 45 F N 4.346 124.322 119.950 0.043 0.000 2.095 45 F HA -0.190 4.336 4.527 -0.001 0.000 0.298 45 F C 2.371 178.284 175.800 0.189 0.000 1.104 45 F CA 1.498 59.547 58.000 0.082 0.000 1.232 45 F CB 0.142 39.178 39.000 0.059 0.000 0.987 45 F HN 0.504 nan 8.300 nan 0.000 0.475 46 R N 1.037 121.779 120.500 0.404 0.000 2.091 46 R HA -0.176 4.164 4.340 -0.001 0.000 0.238 46 R C 2.017 178.384 176.300 0.110 0.000 1.136 46 R CA 2.221 58.520 56.100 0.330 0.000 0.959 46 R CB -0.875 29.539 30.300 0.191 0.000 0.856 46 R HN 0.440 nan 8.270 nan 0.000 0.437 47 E N -0.748 119.487 120.200 0.060 0.000 2.150 47 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 47 E C 1.723 178.303 176.600 -0.034 0.000 0.985 47 E CA 1.081 57.484 56.400 0.005 0.000 0.814 47 E CB -0.049 29.655 29.700 0.008 0.000 0.752 47 E HN 0.508 nan 8.360 nan 0.000 0.466 48 A N 0.827 123.605 122.820 -0.069 0.000 1.943 48 A HA 0.059 4.379 4.320 -0.001 0.000 0.213 48 A C 1.142 178.603 177.584 -0.206 0.000 1.181 48 A CA 0.320 52.270 52.037 -0.144 0.000 0.653 48 A CB 0.457 19.357 19.000 -0.168 0.000 0.833 48 A HN 0.023 nan 8.150 nan 0.000 0.451 49 V N 0.765 120.544 119.914 -0.225 0.000 2.513 49 V HA 0.472 4.592 4.120 -0.001 0.000 0.299 49 V C -0.347 175.768 176.094 0.035 0.000 1.035 49 V CA -0.398 61.754 62.300 -0.246 0.000 0.889 49 V CB 1.569 32.975 31.823 -0.695 0.000 0.988 49 V HN 0.259 nan 8.190 nan 0.000 0.440 50 T N 5.289 119.850 114.554 0.012 0.000 2.829 50 T HA 0.476 4.826 4.350 -0.001 0.000 0.280 50 T C -0.623 174.142 174.700 0.109 0.000 0.999 50 T CA -0.356 61.786 62.100 0.070 0.000 0.983 50 T CB 1.460 70.327 68.868 -0.003 0.000 0.968 50 T HN 0.430 nan 8.240 nan 0.000 0.446 51 L N 4.090 125.411 121.223 0.163 0.000 2.295 51 L HA 0.424 4.764 4.340 -0.001 0.000 0.288 51 L C 0.008 176.919 176.870 0.069 0.000 1.079 51 L CA 0.108 55.030 54.840 0.138 0.000 0.830 51 L CB -0.156 42.016 42.059 0.188 0.000 1.200 51 L HN 0.552 nan 8.230 nan 0.000 0.438 52 S N 5.536 121.268 115.700 0.053 0.000 2.537 52 S HA 0.401 4.870 4.470 -0.001 0.000 0.275 52 S C 1.026 175.651 174.600 0.041 0.000 1.272 52 S CA -0.604 57.617 58.200 0.036 0.000 1.050 52 S CB 1.229 64.446 63.200 0.028 0.000 0.961 52 S HN 0.638 nan 8.310 nan 0.000 0.496 53 R N 1.017 121.536 120.500 0.032 0.000 2.308 53 R HA 0.149 4.489 4.340 -0.001 0.000 0.202 53 R C 0.654 176.972 176.300 0.030 0.000 0.898 53 R CA 0.748 56.867 56.100 0.032 0.000 1.046 53 R CB 0.248 30.563 30.300 0.025 0.000 1.026 53 R HN 0.783 nan 8.270 nan 0.000 0.512 54 D N 0.250 120.665 120.400 0.025 0.000 2.895 54 D HA 0.212 4.852 4.640 -0.001 0.000 0.350 54 D C -0.273 176.038 176.300 0.018 0.000 1.389 54 D CA -0.484 53.528 54.000 0.020 0.000 0.812 54 D CB -0.297 40.510 40.800 0.013 0.000 1.164 54 D HN 0.106 nan 8.370 nan 0.000 0.455 55 C N 2.179 121.495 119.300 0.027 0.000 2.652 55 C HA 0.626 5.086 4.460 -0.001 0.000 0.412 55 C C -1.676 173.323 174.990 0.016 0.000 1.294 55 C CA -1.241 57.791 59.018 0.024 0.000 2.127 55 C CB 1.052 28.815 27.740 0.038 0.000 2.691 55 C HN 0.480 nan 8.230 nan 0.000 0.615 56 P HA 0.188 nan 4.420 nan 0.000 0.275 56 P C -0.781 176.507 177.300 -0.022 0.000 1.228 56 P CA -0.024 63.068 63.100 -0.013 0.000 0.786 56 P CB 0.388 32.079 31.700 -0.014 0.000 0.927 57 V N 5.072 124.947 119.914 -0.065 0.000 2.439 57 V HA 0.137 4.256 4.120 -0.001 0.000 0.271 57 V C -1.354 174.689 176.094 -0.085 0.000 1.040 57 V CA -1.029 61.202 62.300 -0.115 0.000 1.002 57 V CB -0.109 31.540 31.823 -0.289 0.000 1.000 57 V HN 0.622 nan 8.190 nan 0.000 0.477 58 P HA 0.413 nan 4.420 nan 0.000 0.274 58 P C -0.371 176.900 177.300 -0.047 0.000 1.231 58 P CA -0.215 62.866 63.100 -0.032 0.000 0.790 58 P CB 0.916 32.611 31.700 -0.008 0.000 0.951 59 L N 2.923 124.122 121.223 -0.040 0.000 2.343 59 L HA 0.633 4.973 4.340 -0.001 0.000 0.275 59 L C -1.873 174.976 176.870 -0.035 0.000 1.056 59 L CA -1.953 52.862 54.840 -0.041 0.000 0.804 59 L CB -0.026 42.011 42.059 -0.035 0.000 1.203 59 L HN 0.423 nan 8.230 nan 0.000 0.440 60 P HA 0.408 nan 4.420 nan 0.000 0.293 60 P C 0.294 177.576 177.300 -0.031 0.000 1.300 60 P CA 0.046 63.123 63.100 -0.038 0.000 0.792 60 P CB 1.151 32.827 31.700 -0.040 0.000 0.925 61 G N 2.270 111.051 108.800 -0.031 0.000 2.631 61 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.271 61 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.271 61 G C 0.796 175.684 174.900 -0.020 0.000 1.302 61 G CA -0.030 45.057 45.100 -0.023 0.000 1.002 61 G HN 0.488 nan 8.290 nan 0.000 0.519 62 D N -0.938 119.454 120.400 -0.013 0.000 2.116 62 D HA -0.085 4.554 4.640 -0.001 0.000 0.193 62 D C 2.303 178.600 176.300 -0.006 0.000 0.998 62 D CA 2.016 56.012 54.000 -0.007 0.000 0.836 62 D CB -0.420 40.379 40.800 -0.003 0.000 0.951 62 D HN 0.405 nan 8.370 nan 0.000 0.449 63 G N -1.027 107.766 108.800 -0.012 0.000 3.284 63 G HA2 0.098 4.058 3.960 -0.001 0.000 0.236 63 G HA3 0.098 4.058 3.960 -0.001 0.000 0.236 63 G C -0.279 174.598 174.900 -0.039 0.000 1.158 63 G CA -0.278 44.814 45.100 -0.013 0.000 0.774 63 G HN 0.136 nan 8.290 nan 0.000 0.545 64 D N 0.178 120.548 120.400 -0.051 0.000 2.269 64 D HA 0.486 5.126 4.640 -0.001 0.000 0.244 64 D C -0.064 176.175 176.300 -0.103 0.000 0.992 64 D CA -0.258 53.692 54.000 -0.084 0.000 0.894 64 D CB 2.337 43.094 40.800 -0.072 0.000 1.248 64 D HN -0.049 nan 8.370 nan 0.000 0.468 65 L N 1.128 122.258 121.223 -0.156 0.000 2.322 65 L HA 0.420 4.759 4.340 -0.001 0.000 0.279 65 L C -0.354 176.448 176.870 -0.113 0.000 1.036 65 L CA -1.086 53.663 54.840 -0.152 0.000 0.807 65 L CB 1.228 43.139 42.059 -0.246 0.000 1.226 65 L HN 0.072 nan 8.230 nan 0.000 0.433 66 L N 3.700 124.890 121.223 -0.054 0.000 2.272 66 L HA 0.493 4.832 4.340 -0.001 0.000 0.289 66 L C -0.536 176.356 176.870 0.037 0.000 1.032 66 L CA -0.093 54.744 54.840 -0.006 0.000 0.810 66 L CB 1.502 43.575 42.059 0.023 0.000 1.205 66 L HN 0.268 nan 8.230 nan 0.000 0.422 67 V N 5.311 125.246 119.914 0.035 0.000 2.417 67 V HA 0.492 4.612 4.120 -0.001 0.000 0.291 67 V C 0.021 176.165 176.094 0.084 0.000 1.024 67 V CA -0.837 61.500 62.300 0.062 0.000 0.861 67 V CB 1.464 33.318 31.823 0.052 0.000 0.985 67 V HN 0.744 nan 8.190 nan 0.000 0.436 68 R N 4.646 125.160 120.500 0.024 0.000 2.248 68 R HA 0.232 4.572 4.340 -0.001 0.000 0.328 68 R C -0.003 176.205 176.300 -0.153 0.000 1.067 68 R CA 0.014 55.954 56.100 -0.267 0.000 0.924 68 R CB 0.090 30.224 30.300 -0.276 0.000 1.013 68 R HN 0.704 nan 8.270 nan 0.000 0.454 69 N N 3.799 122.407 118.700 -0.153 0.000 2.475 69 N HA 0.024 4.764 4.740 -0.001 0.000 0.267 69 N C 0.309 175.741 175.510 -0.129 0.000 1.169 69 N CA 0.099 53.126 53.050 -0.038 0.000 0.947 69 N CB 1.417 39.926 38.487 0.037 0.000 1.061 69 N HN 0.626 nan 8.380 nan 0.000 0.466 70 R N 1.862 122.284 120.500 -0.130 0.000 2.167 70 R HA 0.224 4.563 4.340 -0.001 0.000 0.201 70 R C -0.406 175.529 176.300 -0.609 0.000 1.024 70 R CA 0.666 56.545 56.100 -0.368 0.000 1.053 70 R CB 0.434 30.511 30.300 -0.372 0.000 0.987 70 R HN 0.374 nan 8.270 nan 0.000 0.493 71 F N 0.661 120.619 119.950 0.014 0.000 2.551 71 F HA 0.418 4.944 4.527 -0.001 0.000 0.316 71 F C -0.476 175.337 175.800 0.021 0.000 1.089 71 F CA -1.174 56.836 58.000 0.017 0.000 0.915 71 F CB 2.162 41.173 39.000 0.018 0.000 1.186 71 F HN -0.233 nan 8.300 nan 0.000 0.456 72 V N -0.408 119.646 119.914 0.233 0.000 2.823 72 V HA 1.002 5.122 4.120 -0.001 0.000 0.312 72 V C -0.270 175.950 176.094 0.211 0.000 1.072 72 V CA -0.884 61.539 62.300 0.205 0.000 0.937 72 V CB 1.401 33.407 31.823 0.305 0.000 1.013 72 V HN 0.945 nan 8.190 nan 0.000 0.430 73 G N 1.903 110.815 108.800 0.187 0.000 2.356 73 G HA2 0.561 4.521 3.960 -0.001 0.000 0.298 73 G HA3 0.561 4.521 3.960 -0.001 0.000 0.298 73 G C -0.684 174.351 174.900 0.224 0.000 1.145 73 G CA -0.614 44.579 45.100 0.156 0.000 0.850 73 G HN 1.021 nan 8.290 nan 0.000 0.487 74 V N 3.663 123.663 119.914 0.142 0.000 2.432 74 V HA 0.283 4.402 4.120 -0.001 0.000 0.275 74 V C -0.162 175.992 176.094 0.099 0.000 1.043 74 V CA -0.895 61.475 62.300 0.117 0.000 0.925 74 V CB 1.009 32.799 31.823 -0.054 0.000 0.985 74 V HN 0.673 nan 8.190 nan 0.000 0.466 75 N N 2.761 121.534 118.700 0.122 0.000 2.319 75 N HA 0.474 5.213 4.740 -0.001 0.000 0.305 75 N C 0.955 176.570 175.510 0.175 0.000 1.103 75 N CA -0.076 53.066 53.050 0.153 0.000 0.815 75 N CB 2.344 40.976 38.487 0.243 0.000 1.288 75 N HN 0.615 nan 8.380 nan 0.000 0.493 76 A N 1.376 124.305 122.820 0.183 0.000 1.917 76 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 76 A C 1.783 179.599 177.584 0.386 0.000 1.182 76 A CA 1.732 53.938 52.037 0.283 0.000 0.633 76 A CB -0.388 18.788 19.000 0.292 0.000 0.819 76 A HN 0.592 nan 8.150 nan 0.000 0.448 77 S N 0.072 115.930 115.700 0.264 0.000 2.660 77 S HA -0.016 4.454 4.470 -0.001 0.000 0.223 77 S C 0.966 175.752 174.600 0.309 0.000 0.963 77 S CA 0.415 58.719 58.200 0.174 0.000 0.932 77 S CB -0.363 62.900 63.200 0.105 0.000 0.775 77 S HN 0.521 nan 8.310 nan 0.000 0.531 78 D N 2.383 122.936 120.400 0.255 0.000 2.158 78 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 78 D C 1.806 178.312 176.300 0.342 0.000 0.995 78 D CA 1.104 55.208 54.000 0.173 0.000 0.846 78 D CB -0.254 40.624 40.800 0.130 0.000 0.941 78 D HN 0.630 nan 8.370 nan 0.000 0.456 79 I N -1.814 118.944 120.570 0.313 0.000 2.876 79 I HA -0.052 4.117 4.170 -0.001 0.000 0.264 79 I C 1.534 177.759 176.117 0.181 0.000 1.204 79 I CA 0.677 62.142 61.300 0.275 0.000 1.485 79 I CB -0.126 37.969 38.000 0.158 0.000 1.103 79 I HN -0.246 nan 8.210 nan 0.000 0.446 80 N N 1.103 119.878 118.700 0.125 0.000 2.166 80 N HA -0.212 4.528 4.740 -0.001 0.000 0.186 80 N C 1.766 177.408 175.510 0.219 0.000 1.019 80 N CA 1.538 54.636 53.050 0.080 0.000 0.856 80 N CB -0.547 37.889 38.487 -0.084 0.000 0.993 80 N HN 0.496 nan 8.380 nan 0.000 0.426 81 Y N 1.983 122.389 120.300 0.178 0.000 2.200 81 Y HA -0.150 4.400 4.550 -0.000 0.000 0.290 81 Y C 2.658 178.724 175.900 0.276 0.000 1.137 81 Y CA 1.539 59.778 58.100 0.232 0.000 1.163 81 Y CB -0.373 38.204 38.460 0.195 0.000 0.988 81 Y HN 0.119 nan 8.280 nan 0.000 0.518 82 S N -0.484 115.388 115.700 0.287 0.000 2.423 82 S HA -0.082 4.387 4.470 -0.001 0.000 0.231 82 S C 2.062 176.717 174.600 0.092 0.000 1.014 82 S CA 0.654 58.934 58.200 0.132 0.000 0.965 82 S CB -0.707 62.513 63.200 0.033 0.000 0.785 82 S HN 0.389 nan 8.310 nan 0.000 0.495 83 A N 1.062 123.950 122.820 0.114 0.000 2.167 83 A HA 0.505 4.825 4.320 -0.001 0.000 0.214 83 A C 1.852 179.486 177.584 0.084 0.000 1.151 83 A CA 0.721 52.807 52.037 0.082 0.000 0.735 83 A CB -1.190 17.857 19.000 0.079 0.000 0.802 83 A HN 1.559 nan 8.150 nan 0.000 0.467 84 G N -0.982 107.880 108.800 0.104 0.000 2.132 84 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.234 84 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.234 84 G C 0.853 175.759 174.900 0.010 0.000 0.989 84 G CA 0.570 45.706 45.100 0.060 0.000 0.676 84 G HN 0.540 nan 8.290 nan 0.000 0.522 85 R N -1.411 119.117 120.500 0.045 0.000 2.193 85 R HA 0.117 4.457 4.340 -0.001 0.000 0.213 85 R C 2.083 178.406 176.300 0.040 0.000 1.055 85 R CA 1.193 57.316 56.100 0.039 0.000 0.995 85 R CB -0.225 30.105 30.300 0.051 0.000 0.893 85 R HN 0.549 nan 8.270 nan 0.000 0.459 86 Y N 0.983 121.269 120.300 -0.023 0.000 2.133 86 Y HA -0.130 4.419 4.550 -0.000 0.000 0.287 86 Y C 0.479 176.346 175.900 -0.055 0.000 1.134 86 Y CA 1.347 59.449 58.100 0.004 0.000 1.133 86 Y CB 0.371 38.916 38.460 0.141 0.000 0.987 86 Y HN -0.160 nan 8.280 nan 0.000 0.502 87 D N -0.751 119.575 120.400 -0.123 0.000 2.363 87 D HA 0.233 4.873 4.640 -0.001 0.000 0.258 87 D C -2.334 173.891 176.300 -0.126 0.000 1.259 87 D CA -2.063 51.822 54.000 -0.192 0.000 0.921 87 D CB 1.282 42.006 40.800 -0.127 0.000 1.201 87 D HN 0.026 nan 8.370 nan 0.000 0.524 88 P HA -0.129 nan 4.420 nan 0.000 0.221 88 P C 1.338 178.612 177.300 -0.044 0.000 1.145 88 P CA 0.888 63.954 63.100 -0.057 0.000 0.795 88 P CB 0.256 31.926 31.700 -0.050 0.000 0.775 89 S N -2.016 113.650 115.700 -0.056 0.000 2.489 89 S HA 0.009 4.479 4.470 -0.001 0.000 0.228 89 S C 0.783 175.366 174.600 -0.029 0.000 0.995 89 S CA 0.063 58.241 58.200 -0.037 0.000 0.934 89 S CB -0.898 62.278 63.200 -0.041 0.000 0.771 89 S HN -0.116 nan 8.310 nan 0.000 0.522 90 V N 2.658 122.541 119.914 -0.053 0.000 2.385 90 V HA 0.326 4.446 4.120 -0.001 0.000 0.269 90 V C 0.172 176.288 176.094 0.037 0.000 1.043 90 V CA -0.641 61.629 62.300 -0.050 0.000 0.906 90 V CB 0.913 32.637 31.823 -0.165 0.000 0.995 90 V HN 0.246 nan 8.190 nan 0.000 0.467 91 K N 5.002 125.461 120.400 0.097 0.000 2.087 91 K HA 0.502 4.822 4.320 -0.001 0.000 0.255 91 K C -2.445 174.306 176.600 0.251 0.000 0.988 91 K CA -1.496 54.879 56.287 0.147 0.000 0.915 91 K CB 1.458 34.002 32.500 0.072 0.000 1.043 91 K HN 0.597 nan 8.250 nan 0.000 0.457 92 P HA 0.215 nan 4.420 nan 0.000 0.269 92 P C -2.382 174.925 177.300 0.012 0.000 1.215 92 P CA -0.940 62.147 63.100 -0.022 0.000 0.780 92 P CB -0.237 31.355 31.700 -0.181 0.000 0.898 93 P HA 0.452 nan 4.420 nan 0.000 0.286 93 P C -1.242 176.080 177.300 0.036 0.000 1.261 93 P CA -0.275 62.767 63.100 -0.096 0.000 0.821 93 P CB 0.554 32.221 31.700 -0.055 0.000 1.013 94 F N -1.614 118.329 119.950 -0.011 0.000 2.668 94 F HA 0.522 5.049 4.527 -0.001 0.000 0.309 94 F C -0.804 175.017 175.800 0.035 0.000 1.117 94 F CA -1.325 56.681 58.000 0.010 0.000 0.951 94 F CB 0.350 39.347 39.000 -0.006 0.000 1.323 94 F HN 0.010 nan 8.300 nan 0.000 0.451 95 D N 1.443 122.049 120.400 0.342 0.000 2.358 95 D HA 0.577 5.217 4.640 -0.001 0.000 0.244 95 D C -0.587 175.914 176.300 0.335 0.000 1.163 95 D CA 0.229 54.369 54.000 0.233 0.000 0.945 95 D CB 1.886 42.782 40.800 0.160 0.000 1.152 95 D HN 0.789 nan 8.370 nan 0.000 0.451 96 I N -1.655 118.997 120.570 0.136 0.000 3.102 96 I HA 0.539 4.709 4.170 -0.001 0.000 0.310 96 I C -1.001 174.808 176.117 -0.513 0.000 1.246 96 I CA -0.175 61.105 61.300 -0.032 0.000 0.979 96 I CB 2.015 40.096 38.000 0.134 0.000 1.267 96 I HN 0.536 nan 8.210 nan 0.000 0.451 97 G N 3.766 111.840 108.800 -1.210 0.000 3.190 97 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.686 97 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.686 97 G C -0.836 173.506 174.900 -0.929 0.000 1.033 97 G CA -0.287 43.671 45.100 -1.904 0.000 0.797 97 G HN 0.494 nan 8.290 nan 0.000 0.567 98 F N 0.941 120.560 119.950 -0.552 0.000 2.731 98 F HA 0.311 4.837 4.527 -0.001 0.000 0.298 98 F C 1.472 177.129 175.800 -0.238 0.000 1.106 98 F CA 0.704 58.489 58.000 -0.358 0.000 1.329 98 F CB 0.523 39.324 39.000 -0.332 0.000 1.100 98 F HN 0.849 nan 8.300 nan 0.000 0.592 99 E N -1.099 119.042 120.200 -0.098 0.000 2.392 99 E HA 0.670 5.020 4.350 -0.001 0.000 0.279 99 E C -0.761 175.623 176.600 -0.361 0.000 0.964 99 E CA -1.186 55.076 56.400 -0.231 0.000 0.777 99 E CB 2.135 31.772 29.700 -0.105 0.000 1.249 99 E HN -0.030 nan 8.360 nan 0.000 0.449 100 G N 0.910 109.240 108.800 -0.784 0.000 2.698 100 G HA2 0.615 4.575 3.960 -0.001 0.000 0.293 100 G HA3 0.615 4.575 3.960 -0.001 0.000 0.293 100 G C -1.838 172.812 174.900 -0.417 0.000 1.437 100 G CA -0.815 43.936 45.100 -0.581 0.000 0.852 100 G HN 0.604 nan 8.290 nan 0.000 0.499 101 I N 0.401 120.950 120.570 -0.034 0.000 2.656 101 I HA 0.782 4.952 4.170 -0.001 0.000 0.292 101 I C 0.170 176.385 176.117 0.163 0.000 1.144 101 I CA -0.094 61.271 61.300 0.107 0.000 1.038 101 I CB 1.982 40.086 38.000 0.173 0.000 1.244 101 I HN 1.136 nan 8.210 nan 0.000 0.420 102 G N 5.204 114.104 108.800 0.166 0.000 2.450 102 G HA2 0.391 4.350 3.960 -0.001 0.000 0.273 102 G HA3 0.391 4.350 3.960 -0.001 0.000 0.273 102 G C -1.936 173.033 174.900 0.114 0.000 1.221 102 G CA -0.557 44.613 45.100 0.117 0.000 0.900 102 G HN 0.486 nan 8.290 nan 0.000 0.483 103 E N -0.542 119.705 120.200 0.079 0.000 2.195 103 E HA 0.569 4.919 4.350 -0.001 0.000 0.271 103 E C -0.404 176.243 176.600 0.080 0.000 0.923 103 E CA -0.694 55.755 56.400 0.081 0.000 0.790 103 E CB 2.578 32.317 29.700 0.064 0.000 1.155 103 E HN 0.329 nan 8.360 nan 0.000 0.402 104 V N 3.388 123.350 119.914 0.081 0.000 2.439 104 V HA 0.019 4.139 4.120 -0.001 0.000 0.271 104 V C 1.053 177.191 176.094 0.073 0.000 1.040 104 V CA 0.104 62.443 62.300 0.064 0.000 1.002 104 V CB 0.533 32.393 31.823 0.061 0.000 1.000 104 V HN 0.739 nan 8.190 nan 0.000 0.477 105 V N 2.113 122.077 119.914 0.084 0.000 3.379 105 V HA 0.704 4.824 4.120 -0.001 0.000 0.249 105 V C 0.692 176.821 176.094 0.057 0.000 1.184 105 V CA 0.761 63.116 62.300 0.091 0.000 1.106 105 V CB 0.145 32.063 31.823 0.159 0.000 0.826 105 V HN 0.845 nan 8.190 nan 0.000 0.465 106 A N 0.968 123.813 122.820 0.041 0.000 2.556 106 A HA 0.919 5.239 4.320 -0.001 0.000 0.294 106 A C -1.085 176.501 177.584 0.004 0.000 1.091 106 A CA -0.459 51.588 52.037 0.017 0.000 0.704 106 A CB 2.078 21.077 19.000 -0.002 0.000 1.300 106 A HN 1.171 nan 8.150 nan 0.000 0.406 107 L N -0.909 120.315 121.223 0.002 0.000 2.518 107 L HA 0.921 5.261 4.340 -0.001 0.000 0.257 107 L C 0.166 177.035 176.870 -0.002 0.000 0.980 107 L CA -0.718 54.117 54.840 -0.008 0.000 0.837 107 L CB 1.380 43.442 42.059 0.004 0.000 1.410 107 L HN 1.022 nan 8.230 nan 0.000 0.410 108 G N 0.237 109.032 108.800 -0.009 0.000 2.683 108 G HA2 0.438 4.397 3.960 -0.001 0.000 0.260 108 G HA3 0.438 4.397 3.960 -0.001 0.000 0.260 108 G C 0.964 175.871 174.900 0.012 0.000 1.238 108 G CA 0.089 45.187 45.100 -0.002 0.000 0.934 108 G HN 1.112 nan 8.290 nan 0.000 0.534 109 L N -1.120 120.110 121.223 0.012 0.000 2.179 109 L HA 0.109 4.448 4.340 -0.001 0.000 0.208 109 L C 2.950 179.836 176.870 0.025 0.000 1.096 109 L CA 2.552 57.402 54.840 0.018 0.000 0.779 109 L CB -1.417 40.649 42.059 0.012 0.000 0.922 109 L HN 0.567 nan 8.230 nan 0.000 0.443 110 S N -0.653 115.062 115.700 0.024 0.000 2.362 110 S HA 0.104 4.573 4.470 -0.001 0.000 0.221 110 S C 2.620 177.253 174.600 0.054 0.000 1.032 110 S CA 1.228 59.447 58.200 0.032 0.000 0.973 110 S CB -0.394 62.820 63.200 0.024 0.000 0.849 110 S HN 0.946 nan 8.310 nan 0.000 0.465 111 A N 2.012 124.865 122.820 0.054 0.000 1.927 111 A HA -0.187 4.133 4.320 -0.001 0.000 0.220 111 A C 2.243 179.920 177.584 0.155 0.000 1.185 111 A CA 2.256 54.348 52.037 0.091 0.000 0.639 111 A CB -1.094 17.918 19.000 0.020 0.000 0.820 111 A HN 0.654 nan 8.150 nan 0.000 0.451 112 S N -0.462 115.297 115.700 0.098 0.000 2.595 112 S HA 0.262 4.732 4.470 -0.001 0.000 0.235 112 S C 1.709 176.353 174.600 0.074 0.000 0.974 112 S CA 0.978 59.235 58.200 0.095 0.000 0.942 112 S CB -0.398 62.837 63.200 0.058 0.000 0.766 112 S HN 0.881 nan 8.310 nan 0.000 0.536 113 A N 2.110 124.970 122.820 0.066 0.000 1.968 113 A HA 0.134 4.454 4.320 -0.001 0.000 0.217 113 A C 2.385 179.975 177.584 0.011 0.000 1.169 113 A CA 0.577 52.635 52.037 0.035 0.000 0.638 113 A CB -0.191 18.827 19.000 0.029 0.000 0.812 113 A HN 0.496 nan 8.150 nan 0.000 0.446 114 R N -2.655 117.862 120.500 0.029 0.000 2.307 114 R HA 0.255 4.595 4.340 -0.001 0.000 0.200 114 R C -0.553 175.544 176.300 -0.338 0.000 0.893 114 R CA 0.231 56.251 56.100 -0.133 0.000 1.042 114 R CB 0.247 30.470 30.300 -0.129 0.000 1.059 114 R HN 0.562 nan 8.270 nan 0.000 0.530 115 Y N -0.088 120.217 120.300 0.009 0.000 2.633 115 Y HA 0.358 4.908 4.550 0.001 0.000 0.339 115 Y C 0.470 176.378 175.900 0.013 0.000 1.045 115 Y CA -0.807 57.300 58.100 0.012 0.000 1.098 115 Y CB 2.067 40.536 38.460 0.015 0.000 1.296 115 Y HN -0.157 nan 8.280 nan 0.000 0.494 116 T N -2.461 112.208 114.554 0.191 0.000 2.894 116 T HA 0.569 4.918 4.350 -0.001 0.000 0.309 116 T C -1.206 173.558 174.700 0.108 0.000 1.208 116 T CA -0.947 61.221 62.100 0.113 0.000 1.016 116 T CB 0.851 69.760 68.868 0.067 0.000 1.192 116 T HN 0.391 nan 8.240 nan 0.000 0.491 117 V N 2.084 122.044 119.914 0.077 0.000 2.694 117 V HA 0.409 4.529 4.120 -0.001 0.000 0.306 117 V C 1.895 178.029 176.094 0.067 0.000 1.054 117 V CA 1.716 64.056 62.300 0.067 0.000 1.161 117 V CB 0.148 32.002 31.823 0.051 0.000 0.916 117 V HN 1.672 nan 8.190 nan 0.000 0.490 118 G N 3.014 111.857 108.800 0.070 0.000 2.217 118 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.246 118 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.246 118 G C 0.345 175.292 174.900 0.078 0.000 0.990 118 G CA 0.407 45.547 45.100 0.068 0.000 0.627 118 G HN 0.806 nan 8.290 nan 0.000 0.522 119 Q N 0.926 120.783 119.800 0.095 0.000 2.332 119 Q HA 0.591 4.930 4.340 -0.001 0.000 0.263 119 Q C 0.660 176.733 176.000 0.121 0.000 0.979 119 Q CA 0.194 56.064 55.803 0.112 0.000 0.885 119 Q CB 0.660 29.493 28.738 0.158 0.000 1.218 119 Q HN 0.946 nan 8.270 nan 0.000 0.405 120 A N 3.835 126.723 122.820 0.113 0.000 2.451 120 A HA 0.459 4.779 4.320 -0.001 0.000 0.266 120 A C -0.470 177.197 177.584 0.138 0.000 1.119 120 A CA -0.274 51.836 52.037 0.122 0.000 0.786 120 A CB -0.007 19.062 19.000 0.115 0.000 1.061 120 A HN 0.643 nan 8.150 nan 0.000 0.503 121 V N -0.682 119.323 119.914 0.153 0.000 3.049 121 V HA 0.979 5.098 4.120 -0.001 0.000 0.309 121 V C -0.203 176.001 176.094 0.183 0.000 1.148 121 V CA -0.331 62.071 62.300 0.170 0.000 0.990 121 V CB 1.330 33.248 31.823 0.159 0.000 1.039 121 V HN 1.795 nan 8.190 nan 0.000 0.430 122 A N 2.729 125.653 122.820 0.173 0.000 2.454 122 A HA 1.077 5.397 4.320 -0.001 0.000 0.302 122 A C -1.186 176.509 177.584 0.184 0.000 1.079 122 A CA -0.601 51.511 52.037 0.126 0.000 0.731 122 A CB 1.960 21.004 19.000 0.073 0.000 1.299 122 A HN 2.261 nan 8.150 nan 0.000 0.413 123 Y N -1.673 118.662 120.300 0.059 0.000 2.609 123 Y HA 0.729 5.279 4.550 -0.001 0.000 0.336 123 Y C -0.968 174.944 175.900 0.020 0.000 1.129 123 Y CA -1.302 56.815 58.100 0.028 0.000 1.040 123 Y CB 1.680 40.135 38.460 -0.009 0.000 1.310 123 Y HN 0.669 nan 8.280 nan 0.000 0.460 124 M N 3.419 123.083 119.600 0.105 0.000 2.043 124 M HA 0.862 5.341 4.480 -0.001 0.000 0.322 124 M C -1.564 174.787 176.300 0.086 0.000 0.962 124 M CA -0.351 54.960 55.300 0.018 0.000 0.927 124 M CB 0.773 33.318 32.600 -0.092 0.000 1.466 124 M HN 1.057 nan 8.290 nan 0.000 0.412 125 A N 5.416 128.352 122.820 0.193 0.000 2.599 125 A HA 0.827 5.147 4.320 -0.001 0.000 0.294 125 A C -3.215 174.441 177.584 0.120 0.000 1.055 125 A CA -1.128 50.976 52.037 0.112 0.000 0.683 125 A CB 1.322 20.369 19.000 0.079 0.000 1.278 125 A HN 0.523 nan 8.150 nan 0.000 0.412 126 P HA 0.453 nan 4.420 nan 0.000 0.271 126 P C 0.808 178.115 177.300 0.011 0.000 1.216 126 P CA 1.681 64.781 63.100 -0.000 0.000 0.776 126 P CB 0.898 32.610 31.700 0.020 0.000 0.881 127 G N 1.605 110.376 108.800 -0.049 0.000 2.135 127 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.183 127 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.183 127 G C 0.945 175.887 174.900 0.069 0.000 1.004 127 G CA 0.315 45.428 45.100 0.021 0.000 0.677 127 G HN 0.602 nan 8.290 nan 0.000 0.512 128 S N -0.669 115.054 115.700 0.039 0.000 2.461 128 S HA 0.208 4.678 4.470 -0.001 0.000 0.228 128 S C 1.111 175.861 174.600 0.250 0.000 1.005 128 S CA 0.444 58.751 58.200 0.179 0.000 0.942 128 S CB -0.173 63.074 63.200 0.078 0.000 0.776 128 S HN 0.389 nan 8.310 nan 0.000 0.514 129 F N 3.508 123.476 119.950 0.030 0.000 2.662 129 F HA 0.711 5.238 4.527 -0.001 0.000 0.365 129 F C 0.774 176.590 175.800 0.026 0.000 1.222 129 F CA -1.330 56.675 58.000 0.009 0.000 1.315 129 F CB -1.315 37.678 39.000 -0.011 0.000 1.711 129 F HN 0.346 nan 8.300 nan 0.000 0.651 130 A N 0.476 123.422 122.820 0.210 0.000 2.612 130 A HA 0.497 4.817 4.320 -0.001 0.000 0.293 130 A C 0.863 178.499 177.584 0.086 0.000 1.075 130 A CA -0.667 51.454 52.037 0.140 0.000 0.680 130 A CB 0.970 20.055 19.000 0.142 0.000 1.279 130 A HN 0.335 nan 8.150 nan 0.000 0.411 131 E N -0.607 119.633 120.200 0.065 0.000 2.153 131 E HA -0.083 4.267 4.350 -0.001 0.000 0.194 131 E C -0.814 175.602 176.600 -0.306 0.000 0.988 131 E CA 1.524 57.872 56.400 -0.087 0.000 0.811 131 E CB -0.041 29.662 29.700 0.006 0.000 0.746 131 E HN 0.562 nan 8.360 nan 0.000 0.466 132 Y N -0.804 119.523 120.300 0.046 0.000 2.470 132 Y HA 0.303 4.853 4.550 -0.001 0.000 0.341 132 Y C -0.461 175.453 175.900 0.023 0.000 1.021 132 Y CA -0.869 57.250 58.100 0.031 0.000 1.025 132 Y CB 2.484 40.952 38.460 0.012 0.000 1.266 132 Y HN -0.322 nan 8.280 nan 0.000 0.448 133 T N 2.615 117.245 114.554 0.127 0.000 2.848 133 T HA 0.446 4.795 4.350 -0.001 0.000 0.285 133 T C -0.815 173.836 174.700 -0.081 0.000 0.995 133 T CA -0.702 61.405 62.100 0.012 0.000 0.970 133 T CB 1.590 70.446 68.868 -0.020 0.000 0.976 133 T HN 0.282 nan 8.240 nan 0.000 0.441 134 V N 3.789 123.652 119.914 -0.085 0.000 2.530 134 V HA 0.455 4.575 4.120 -0.001 0.000 0.282 134 V C -0.204 175.766 176.094 -0.207 0.000 1.048 134 V CA -0.211 62.019 62.300 -0.117 0.000 0.997 134 V CB 1.200 32.982 31.823 -0.069 0.000 0.987 134 V HN 0.713 nan 8.190 nan 0.000 0.477 135 V N 7.172 126.937 119.914 -0.248 0.000 2.623 135 V HA 0.391 4.511 4.120 -0.001 0.000 0.304 135 V C -2.602 173.365 176.094 -0.211 0.000 1.054 135 V CA -2.003 60.112 62.300 -0.307 0.000 0.882 135 V CB 2.259 33.769 31.823 -0.522 0.000 1.002 135 V HN 0.697 nan 8.190 nan 0.000 0.424 136 P HA 0.228 nan 4.420 nan 0.000 0.271 136 P C 0.651 177.871 177.300 -0.133 0.000 1.220 136 P CA -0.033 62.997 63.100 -0.117 0.000 0.768 136 P CB 1.177 32.831 31.700 -0.076 0.000 0.848 137 A N 3.630 126.364 122.820 -0.142 0.000 1.948 137 A HA -0.227 4.092 4.320 -0.001 0.000 0.220 137 A C 2.206 179.779 177.584 -0.019 0.000 1.177 137 A CA 2.439 54.361 52.037 -0.192 0.000 0.636 137 A CB -1.778 17.168 19.000 -0.091 0.000 0.815 137 A HN 0.604 nan 8.150 nan 0.000 0.449 138 S N 0.317 116.024 115.700 0.012 0.000 2.420 138 S HA -0.160 4.310 4.470 -0.001 0.000 0.237 138 S C 1.530 176.151 174.600 0.034 0.000 1.023 138 S CA 1.456 59.681 58.200 0.041 0.000 0.991 138 S CB -0.740 62.471 63.200 0.018 0.000 0.792 138 S HN 1.079 nan 8.310 nan 0.000 0.488 139 I N -1.777 118.792 120.570 -0.001 0.000 4.025 139 I HA 0.607 4.777 4.170 -0.001 0.000 0.336 139 I C 0.571 176.709 176.117 0.035 0.000 1.390 139 I CA -0.712 60.586 61.300 -0.003 0.000 1.099 139 I CB -0.048 37.922 38.000 -0.050 0.000 1.049 139 I HN 0.256 nan 8.210 nan 0.000 0.394 140 A N 1.344 124.185 122.820 0.035 0.000 2.386 140 A HA 0.555 4.874 4.320 -0.001 0.000 0.248 140 A C 0.136 177.829 177.584 0.181 0.000 1.082 140 A CA 0.206 52.290 52.037 0.078 0.000 0.789 140 A CB 0.143 19.076 19.000 -0.112 0.000 1.025 140 A HN 0.391 nan 8.150 nan 0.000 0.490 141 T N 4.401 119.069 114.554 0.189 0.000 2.821 141 T HA 0.491 4.840 4.350 -0.001 0.000 0.307 141 T C -2.708 172.086 174.700 0.157 0.000 1.034 141 T CA -0.873 61.327 62.100 0.166 0.000 0.953 141 T CB 1.008 69.957 68.868 0.136 0.000 0.968 141 T HN 0.439 nan 8.240 nan 0.000 0.462 142 P HA 0.203 nan 4.420 nan 0.000 0.265 142 P C -0.506 176.794 177.300 -0.001 0.000 1.193 142 P CA -0.291 62.879 63.100 0.116 0.000 0.765 142 P CB 0.434 32.159 31.700 0.041 0.000 0.823 143 V N 1.329 121.225 119.914 -0.029 0.000 3.001 143 V HA 0.515 4.634 4.120 -0.001 0.000 0.314 143 V C -1.931 174.056 176.094 -0.177 0.000 1.099 143 V CA -2.206 59.978 62.300 -0.194 0.000 0.989 143 V CB 1.426 33.135 31.823 -0.191 0.000 1.040 143 V HN 0.202 nan 8.190 nan 0.000 0.434 144 P HA 0.020 nan 4.420 nan 0.000 0.217 144 P C 0.508 177.831 177.300 0.039 0.000 1.150 144 P CA 1.784 64.810 63.100 -0.123 0.000 0.832 144 P CB 0.092 31.712 31.700 -0.133 0.000 0.787 145 S N -3.424 112.372 115.700 0.160 0.000 2.643 145 S HA 0.333 4.803 4.470 -0.001 0.000 0.270 145 S C -0.929 173.860 174.600 0.315 0.000 1.166 145 S CA -0.897 57.439 58.200 0.227 0.000 0.815 145 S CB 1.025 64.358 63.200 0.221 0.000 1.139 145 S HN -0.250 nan 8.310 nan 0.000 0.472 146 V N 1.957 122.017 119.914 0.244 0.000 2.313 146 V HA 0.391 4.511 4.120 -0.001 0.000 0.252 146 V C -0.066 176.186 176.094 0.262 0.000 1.112 146 V CA 0.176 62.641 62.300 0.274 0.000 0.984 146 V CB -0.790 31.173 31.823 0.234 0.000 1.157 146 V HN 0.668 nan 8.190 nan 0.000 0.493 147 K N 5.818 126.315 120.400 0.163 0.000 2.371 147 K HA 0.461 4.781 4.320 -0.001 0.000 0.251 147 K C -1.931 174.460 176.600 -0.349 0.000 0.934 147 K CA -1.829 54.355 56.287 -0.171 0.000 0.798 147 K CB 2.731 34.964 32.500 -0.445 0.000 1.204 147 K HN 0.063 nan 8.250 nan 0.000 0.427 148 P HA -0.130 nan 4.420 nan 0.000 0.218 148 P C 0.354 177.460 177.300 -0.324 0.000 1.149 148 P CA 1.216 63.911 63.100 -0.675 0.000 0.817 148 P CB 0.386 31.541 31.700 -0.909 0.000 0.785 149 E N -0.871 119.119 120.200 -0.350 0.000 2.130 149 E HA -0.206 4.144 4.350 -0.001 0.000 0.196 149 E C 1.839 178.371 176.600 -0.113 0.000 0.998 149 E CA 1.376 57.631 56.400 -0.241 0.000 0.806 149 E CB -1.042 28.453 29.700 -0.342 0.000 0.738 149 E HN 0.377 nan 8.360 nan 0.000 0.459 150 Y N -0.260 120.013 120.300 -0.046 0.000 2.314 150 Y HA 0.019 4.568 4.550 -0.000 0.000 0.293 150 Y C 2.107 177.985 175.900 -0.036 0.000 1.129 150 Y CA 0.401 58.481 58.100 -0.034 0.000 1.201 150 Y CB -0.632 37.818 38.460 -0.017 0.000 0.999 150 Y HN 0.073 nan 8.280 nan 0.000 0.541 151 L N 0.036 121.313 121.223 0.090 0.000 2.141 151 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 151 L C 2.434 179.332 176.870 0.046 0.000 1.094 151 L CA 1.889 56.758 54.840 0.049 0.000 0.763 151 L CB -0.628 41.449 42.059 0.030 0.000 0.908 151 L HN 0.377 nan 8.230 nan 0.000 0.437 152 T N -1.960 112.633 114.554 0.065 0.000 2.849 152 T HA -0.224 4.126 4.350 -0.001 0.000 0.270 152 T C 1.773 176.506 174.700 0.056 0.000 1.066 152 T CA 1.650 63.839 62.100 0.148 0.000 1.130 152 T CB -0.735 68.305 68.868 0.287 0.000 0.864 152 T HN 0.465 nan 8.240 nan 0.000 0.481 153 L N -0.122 121.066 121.223 -0.059 0.000 2.156 153 L HA 0.144 4.483 4.340 -0.001 0.000 0.208 153 L C 2.738 179.507 176.870 -0.168 0.000 1.095 153 L CA 0.664 55.358 54.840 -0.243 0.000 0.770 153 L CB -0.654 41.286 42.059 -0.198 0.000 0.914 153 L HN 0.242 nan 8.230 nan 0.000 0.439 154 L N -0.851 120.346 121.223 -0.043 0.000 2.012 154 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 154 L C 2.196 179.126 176.870 0.101 0.000 1.073 154 L CA 1.161 56.028 54.840 0.045 0.000 0.748 154 L CB -0.385 41.711 42.059 0.061 0.000 0.891 154 L HN 0.074 nan 8.230 nan 0.000 0.431 155 V N -2.891 117.060 119.914 0.062 0.000 2.854 155 V HA 0.003 4.123 4.120 -0.001 0.000 0.236 155 V C 2.227 178.370 176.094 0.083 0.000 1.157 155 V CA 0.967 63.315 62.300 0.080 0.000 1.187 155 V CB 0.752 32.610 31.823 0.059 0.000 0.949 155 V HN 0.186 nan 8.190 nan 0.000 0.488 156 S N 1.178 116.937 115.700 0.098 0.000 2.345 156 S HA -0.096 4.374 4.470 -0.001 0.000 0.220 156 S C 2.016 176.678 174.600 0.103 0.000 1.031 156 S CA 1.675 59.984 58.200 0.182 0.000 0.996 156 S CB -0.682 62.701 63.200 0.306 0.000 0.882 156 S HN 0.654 nan 8.310 nan 0.000 0.445 157 G N 1.609 110.258 108.800 -0.252 0.000 2.402 157 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.216 157 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.216 157 G C 1.651 176.381 174.900 -0.284 0.000 1.162 157 G CA 1.640 46.310 45.100 -0.716 0.000 0.777 157 G HN 0.624 nan 8.290 nan 0.000 0.539 158 T N -1.564 112.870 114.554 -0.200 0.000 2.867 158 T HA -0.087 4.262 4.350 -0.001 0.000 0.268 158 T C 2.303 177.039 174.700 0.060 0.000 1.057 158 T CA 1.973 63.997 62.100 -0.126 0.000 1.136 158 T CB -0.672 68.065 68.868 -0.220 0.000 0.874 158 T HN 0.147 nan 8.240 nan 0.000 0.466 159 T N 2.186 116.811 114.554 0.119 0.000 2.708 159 T HA 0.080 4.430 4.350 -0.001 0.000 0.266 159 T C 2.494 177.225 174.700 0.052 0.000 1.037 159 T CA 1.356 63.572 62.100 0.194 0.000 1.146 159 T CB -0.853 68.172 68.868 0.262 0.000 0.865 159 T HN 0.597 nan 8.240 nan 0.000 0.435 160 A N 0.330 123.231 122.820 0.135 0.000 1.883 160 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 160 A C 2.094 179.663 177.584 -0.026 0.000 1.186 160 A CA 1.683 53.766 52.037 0.078 0.000 0.624 160 A CB -1.105 17.915 19.000 0.034 0.000 0.822 160 A HN 0.612 nan 8.150 nan 0.000 0.444 161 Y N 0.415 120.635 120.300 -0.133 0.000 2.089 161 Y HA -0.202 4.348 4.550 -0.001 0.000 0.282 161 Y C 2.155 177.971 175.900 -0.140 0.000 1.139 161 Y CA 2.134 60.150 58.100 -0.140 0.000 1.123 161 Y CB -0.206 38.159 38.460 -0.158 0.000 0.980 161 Y HN 0.266 nan 8.280 nan 0.000 0.493 162 I N -0.227 120.430 120.570 0.145 0.000 2.252 162 I HA -0.311 3.858 4.170 -0.001 0.000 0.245 162 I C 2.621 178.555 176.117 -0.304 0.000 1.102 162 I CA 1.508 62.836 61.300 0.047 0.000 1.385 162 I CB -0.717 37.401 38.000 0.197 0.000 1.064 162 I HN 0.338 nan 8.210 nan 0.000 0.414 163 S N 1.573 116.849 115.700 -0.707 0.000 2.356 163 S HA -0.130 4.339 4.470 -0.001 0.000 0.223 163 S C 2.023 176.399 174.600 -0.375 0.000 1.032 163 S CA 0.960 58.584 58.200 -0.960 0.000 1.005 163 S CB -0.934 61.474 63.200 -1.320 0.000 0.867 163 S HN 0.393 nan 8.310 nan 0.000 0.449 164 L N 1.135 122.211 121.223 -0.246 0.000 2.093 164 L HA 0.006 4.345 4.340 -0.001 0.000 0.208 164 L C 2.913 179.676 176.870 -0.179 0.000 1.085 164 L CA 1.577 56.318 54.840 -0.166 0.000 0.755 164 L CB -0.417 41.541 42.059 -0.168 0.000 0.904 164 L HN 0.359 nan 8.230 nan 0.000 0.435 165 K N -0.124 120.137 120.400 -0.232 0.000 2.025 165 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 165 K C 2.026 178.577 176.600 -0.082 0.000 1.049 165 K CA 1.115 57.288 56.287 -0.191 0.000 0.933 165 K CB 0.205 32.558 32.500 -0.246 0.000 0.714 165 K HN 0.142 nan 8.250 nan 0.000 0.438 166 E N 0.150 120.309 120.200 -0.068 0.000 2.216 166 E HA -0.057 4.292 4.350 -0.001 0.000 0.192 166 E C 1.641 178.255 176.600 0.024 0.000 0.988 166 E CA 0.881 57.289 56.400 0.014 0.000 0.834 166 E CB 0.325 30.052 29.700 0.045 0.000 0.772 166 E HN 0.388 nan 8.360 nan 0.000 0.479 167 L N -1.367 119.840 121.223 -0.027 0.000 3.039 167 L HA 0.321 4.660 4.340 -0.001 0.000 0.269 167 L C 1.968 178.838 176.870 0.000 0.000 1.169 167 L CA 0.342 55.191 54.840 0.014 0.000 0.986 167 L CB 0.433 42.508 42.059 0.026 0.000 1.377 167 L HN 0.025 nan 8.230 nan 0.000 0.575 168 G N -0.002 108.780 108.800 -0.030 0.000 2.426 168 G HA2 0.106 4.066 3.960 -0.001 0.000 0.214 168 G HA3 0.106 4.066 3.960 -0.001 0.000 0.214 168 G C 1.320 176.211 174.900 -0.015 0.000 1.156 168 G CA 0.675 45.760 45.100 -0.024 0.000 0.802 168 G HN 0.422 nan 8.290 nan 0.000 0.534 169 G N 0.033 108.824 108.800 -0.016 0.000 2.305 169 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.287 169 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.287 169 G C 0.330 175.221 174.900 -0.016 0.000 1.036 169 G CA 0.334 45.428 45.100 -0.009 0.000 0.887 169 G HN 0.520 nan 8.290 nan 0.000 0.505 170 L N 0.443 121.647 121.223 -0.031 0.000 2.456 170 L HA 0.526 4.866 4.340 -0.001 0.000 0.272 170 L C 0.971 177.826 176.870 -0.025 0.000 1.189 170 L CA 0.635 55.456 54.840 -0.033 0.000 0.846 170 L CB 0.971 42.997 42.059 -0.054 0.000 1.111 170 L HN 0.603 nan 8.230 nan 0.000 0.475 171 S N 0.192 115.881 115.700 -0.017 0.000 2.611 171 S HA 0.230 4.699 4.470 -0.001 0.000 0.268 171 S C -0.987 173.610 174.600 -0.005 0.000 1.156 171 S CA -1.148 57.045 58.200 -0.011 0.000 0.817 171 S CB 1.488 64.684 63.200 -0.006 0.000 1.122 171 S HN 0.633 nan 8.310 nan 0.000 0.466 172 E N -0.088 120.111 120.200 -0.002 0.000 2.465 172 E HA 0.362 4.712 4.350 -0.001 0.000 0.260 172 E C 1.361 177.968 176.600 0.011 0.000 0.980 172 E CA 1.259 57.662 56.400 0.004 0.000 0.927 172 E CB -0.354 29.349 29.700 0.004 0.000 0.934 172 E HN 1.532 nan 8.360 nan 0.000 0.459 173 G N 3.800 112.614 108.800 0.023 0.000 2.225 173 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.254 173 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.254 173 G C 0.189 175.108 174.900 0.032 0.000 0.988 173 G CA 0.355 45.474 45.100 0.031 0.000 0.625 173 G HN 0.558 nan 8.290 nan 0.000 0.527 174 K N 0.789 121.204 120.400 0.024 0.000 2.380 174 K HA 0.373 4.692 4.320 -0.001 0.000 0.267 174 K C 0.382 177.004 176.600 0.037 0.000 0.990 174 K CA 0.281 56.579 56.287 0.018 0.000 0.946 174 K CB 0.371 32.874 32.500 0.005 0.000 0.937 174 K HN 0.192 nan 8.250 nan 0.000 0.491 175 K N 1.905 122.318 120.400 0.022 0.000 2.240 175 K HA 0.267 4.587 4.320 -0.001 0.000 0.271 175 K C -1.006 175.583 176.600 -0.019 0.000 1.018 175 K CA -0.579 55.721 56.287 0.021 0.000 0.874 175 K CB 1.450 33.941 32.500 -0.015 0.000 1.098 175 K HN 0.172 nan 8.250 nan 0.000 0.458 176 V N 4.564 124.466 119.914 -0.019 0.000 2.459 176 V HA 0.317 4.437 4.120 -0.001 0.000 0.295 176 V C -0.710 175.344 176.094 -0.067 0.000 1.029 176 V CA -1.014 61.263 62.300 -0.039 0.000 0.874 176 V CB 1.461 33.260 31.823 -0.039 0.000 0.985 176 V HN 0.542 nan 8.190 nan 0.000 0.438 177 L N 6.456 127.645 121.223 -0.057 0.000 2.296 177 L HA 0.728 5.068 4.340 -0.001 0.000 0.286 177 L C -0.581 176.298 176.870 0.015 0.000 1.023 177 L CA 0.062 54.870 54.840 -0.053 0.000 0.812 177 L CB 1.728 43.742 42.059 -0.075 0.000 1.223 177 L HN 0.451 nan 8.230 nan 0.000 0.421 178 V N 3.842 123.768 119.914 0.019 0.000 2.444 178 V HA 0.577 4.697 4.120 -0.001 0.000 0.294 178 V C 0.227 176.370 176.094 0.083 0.000 1.022 178 V CA -0.367 61.980 62.300 0.079 0.000 0.850 178 V CB 1.736 33.557 31.823 -0.004 0.000 0.992 178 V HN 0.903 nan 8.190 nan 0.000 0.426 179 T N 1.360 115.989 114.554 0.125 0.000 2.927 179 T HA 0.666 5.015 4.350 -0.001 0.000 0.281 179 T C 0.706 175.475 174.700 0.115 0.000 0.998 179 T CA 0.025 62.179 62.100 0.090 0.000 1.019 179 T CB 1.625 70.522 68.868 0.049 0.000 1.061 179 T HN 2.100 nan 8.240 nan 0.000 0.518 180 A N -0.092 122.783 122.820 0.093 0.000 2.596 180 A HA -0.060 4.260 4.320 -0.001 0.000 0.300 180 A C 1.636 179.275 177.584 0.092 0.000 1.495 180 A CA 0.938 53.029 52.037 0.091 0.000 0.769 180 A CB -2.085 16.954 19.000 0.064 0.000 1.047 180 A HN 1.846 nan 8.150 nan 0.000 0.436 181 A N -0.712 122.161 122.820 0.089 0.000 2.014 181 A HA 0.363 4.683 4.320 -0.001 0.000 0.218 181 A C 2.069 179.702 177.584 0.081 0.000 1.163 181 A CA 1.750 53.825 52.037 0.063 0.000 0.652 181 A CB -0.352 18.673 19.000 0.041 0.000 0.808 181 A HN 2.172 nan 8.150 nan 0.000 0.449 182 A N -0.585 122.298 122.820 0.104 0.000 2.379 182 A HA 0.528 4.848 4.320 -0.001 0.000 0.236 182 A C 1.186 178.769 177.584 -0.003 0.000 1.272 182 A CA 0.561 52.683 52.037 0.141 0.000 0.886 182 A CB -0.637 18.429 19.000 0.111 0.000 0.962 182 A HN 0.595 nan 8.150 nan 0.000 0.504 183 G N -1.719 107.087 108.800 0.010 0.000 2.583 183 G HA2 0.431 4.391 3.960 -0.001 0.000 0.280 183 G HA3 0.431 4.391 3.960 -0.001 0.000 0.280 183 G C 1.075 175.970 174.900 -0.009 0.000 1.376 183 G CA 0.092 45.181 45.100 -0.018 0.000 1.043 183 G HN 0.336 nan 8.290 nan 0.000 0.538 184 G N -1.379 107.436 108.800 0.025 0.000 2.459 184 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.217 184 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.217 184 G C 1.642 176.634 174.900 0.153 0.000 1.183 184 G CA 2.010 47.154 45.100 0.072 0.000 0.776 184 G HN 0.714 nan 8.290 nan 0.000 0.552 185 T N -0.165 114.510 114.554 0.201 0.000 3.035 185 T HA 0.186 4.536 4.350 -0.001 0.000 0.259 185 T C 2.439 177.247 174.700 0.180 0.000 1.078 185 T CA 1.407 63.690 62.100 0.305 0.000 1.132 185 T CB -0.523 68.543 68.868 0.330 0.000 0.900 185 T HN 0.278 nan 8.240 nan 0.000 0.480 186 G N 1.576 110.447 108.800 0.118 0.000 2.469 186 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.219 186 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.219 186 G C 1.484 176.334 174.900 -0.083 0.000 1.150 186 G CA 1.279 46.399 45.100 0.034 0.000 0.763 186 G HN 0.733 nan 8.290 nan 0.000 0.561 187 Q N -0.954 118.766 119.800 -0.133 0.000 2.170 187 Q HA -0.059 4.280 4.340 -0.001 0.000 0.203 187 Q C 2.158 177.941 176.000 -0.362 0.000 0.976 187 Q CA 1.333 56.985 55.803 -0.252 0.000 0.858 187 Q CB -0.462 28.091 28.738 -0.309 0.000 0.907 187 Q HN 0.434 nan 8.270 nan 0.000 0.433 188 F N 1.370 121.279 119.950 -0.068 0.000 2.187 188 F HA 0.190 4.717 4.527 -0.000 0.000 0.295 188 F C 2.671 178.344 175.800 -0.211 0.000 1.091 188 F CA 0.641 58.577 58.000 -0.107 0.000 1.308 188 F CB -0.839 38.123 39.000 -0.063 0.000 1.030 188 F HN 0.182 nan 8.300 nan 0.000 0.487 189 A N 0.006 122.704 122.820 -0.204 0.000 1.908 189 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 189 A C 2.193 179.592 177.584 -0.308 0.000 1.181 189 A CA 2.111 53.843 52.037 -0.508 0.000 0.627 189 A CB -0.865 17.351 19.000 -1.306 0.000 0.818 189 A HN 0.353 nan 8.150 nan 0.000 0.445 190 M N -0.135 119.327 119.600 -0.231 0.000 2.065 190 M HA -0.211 4.269 4.480 -0.001 0.000 0.259 190 M C 2.107 178.318 176.300 -0.149 0.000 1.071 190 M CA 2.310 57.505 55.300 -0.175 0.000 1.109 190 M CB -0.744 31.756 32.600 -0.166 0.000 1.313 190 M HN 0.508 nan 8.290 nan 0.000 0.408 191 Q N -0.417 119.306 119.800 -0.128 0.000 2.079 191 Q HA -0.094 4.245 4.340 -0.001 0.000 0.200 191 Q C 2.193 178.148 176.000 -0.074 0.000 0.974 191 Q CA 1.761 57.507 55.803 -0.095 0.000 0.840 191 Q CB -0.308 28.394 28.738 -0.059 0.000 0.898 191 Q HN 0.543 nan 8.270 nan 0.000 0.430 192 L N 0.055 121.237 121.223 -0.068 0.000 2.083 192 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 192 L C 2.408 179.210 176.870 -0.113 0.000 1.083 192 L CA 0.848 55.632 54.840 -0.093 0.000 0.752 192 L CB -0.315 41.672 42.059 -0.120 0.000 0.899 192 L HN 0.139 nan 8.230 nan 0.000 0.433 193 S N -0.577 115.048 115.700 -0.124 0.000 2.383 193 S HA -0.117 4.353 4.470 -0.001 0.000 0.227 193 S C 1.976 176.526 174.600 -0.084 0.000 1.026 193 S CA 0.926 59.061 58.200 -0.107 0.000 0.981 193 S CB -0.059 63.073 63.200 -0.114 0.000 0.818 193 S HN 0.267 nan 8.310 nan 0.000 0.472 194 K N 1.716 122.062 120.400 -0.089 0.000 2.057 194 K HA 0.027 4.347 4.320 -0.001 0.000 0.207 194 K C 1.912 178.477 176.600 -0.059 0.000 1.049 194 K CA 1.129 57.369 56.287 -0.077 0.000 0.931 194 K CB -0.350 32.095 32.500 -0.092 0.000 0.714 194 K HN 0.348 nan 8.250 nan 0.000 0.440 195 K N 0.424 120.788 120.400 -0.059 0.000 2.147 195 K HA -0.043 4.277 4.320 -0.001 0.000 0.205 195 K C 1.807 178.385 176.600 -0.037 0.000 1.049 195 K CA 1.101 57.363 56.287 -0.042 0.000 0.936 195 K CB -0.067 32.408 32.500 -0.041 0.000 0.722 195 K HN 0.076 nan 8.250 nan 0.000 0.446 196 A N 1.178 123.968 122.820 -0.050 0.000 2.235 196 A HA -0.042 4.278 4.320 -0.001 0.000 0.208 196 A C 0.085 177.652 177.584 -0.028 0.000 1.172 196 A CA 0.438 52.449 52.037 -0.044 0.000 0.786 196 A CB -0.299 18.663 19.000 -0.062 0.000 0.804 196 A HN 0.315 nan 8.150 nan 0.000 0.479 197 K N -1.979 118.406 120.400 -0.025 0.000 3.192 197 K HA -0.158 4.162 4.320 -0.001 0.000 0.278 197 K C -0.376 176.225 176.600 0.001 0.000 1.164 197 K CA 0.494 56.774 56.287 -0.011 0.000 0.816 197 K CB -2.983 29.515 32.500 -0.004 0.000 1.256 197 K HN 0.570 nan 8.250 nan 0.000 0.497 198 C N 0.291 119.586 119.300 -0.007 0.000 2.443 198 C HA 0.259 4.718 4.460 -0.001 0.000 0.369 198 C C 1.002 176.018 174.990 0.042 0.000 1.241 198 C CA -0.686 58.342 59.018 0.017 0.000 2.413 198 C CB 0.262 27.997 27.740 -0.008 0.000 2.451 198 C HN 0.400 nan 8.230 nan 0.000 0.595 199 H N 0.207 119.267 119.070 -0.017 0.000 2.652 199 H HA 0.544 5.100 4.556 -0.001 0.000 0.298 199 H C -0.816 174.492 175.328 -0.034 0.000 1.076 199 H CA -0.045 56.001 56.048 -0.003 0.000 1.360 199 H CB 0.400 30.187 29.762 0.041 0.000 1.421 199 H HN 0.441 nan 8.280 nan 0.000 0.464 200 V N 7.612 127.390 119.914 -0.227 0.000 2.459 200 V HA 0.272 4.392 4.120 -0.001 0.000 0.295 200 V C 0.084 176.075 176.094 -0.171 0.000 1.029 200 V CA -0.742 61.468 62.300 -0.150 0.000 0.874 200 V CB 1.332 33.073 31.823 -0.137 0.000 0.985 200 V HN 0.684 nan 8.190 nan 0.000 0.438 201 I N 3.373 123.874 120.570 -0.115 0.000 2.412 201 I HA 0.774 4.943 4.170 -0.001 0.000 0.296 201 I C 0.632 176.712 176.117 -0.061 0.000 0.987 201 I CA -0.196 61.047 61.300 -0.094 0.000 1.180 201 I CB 1.901 39.801 38.000 -0.167 0.000 1.340 201 I HN 0.736 nan 8.210 nan 0.000 0.455 202 G N 2.683 111.466 108.800 -0.028 0.000 2.643 202 G HA2 0.590 4.550 3.960 -0.001 0.000 0.305 202 G HA3 0.590 4.550 3.960 -0.001 0.000 0.305 202 G C -0.680 174.247 174.900 0.045 0.000 1.387 202 G CA -0.508 44.593 45.100 0.001 0.000 0.982 202 G HN 0.574 nan 8.290 nan 0.000 0.501 203 T N -1.322 113.278 114.554 0.077 0.000 2.875 203 T HA 0.699 5.049 4.350 -0.001 0.000 0.284 203 T C 0.442 175.255 174.700 0.188 0.000 0.995 203 T CA -0.397 61.795 62.100 0.153 0.000 1.060 203 T CB 0.944 69.907 68.868 0.158 0.000 0.967 203 T HN 1.509 nan 8.240 nan 0.000 0.476 204 C N 0.884 120.313 119.300 0.215 0.000 3.314 204 C HA 0.849 5.309 4.460 -0.001 0.000 0.344 204 C C 1.114 176.015 174.990 -0.148 0.000 1.461 204 C CA -0.185 58.904 59.018 0.119 0.000 1.249 204 C CB 1.007 28.776 27.740 0.048 0.000 1.632 204 C HN 1.044 nan 8.230 nan 0.000 0.452 205 S N -0.082 115.454 115.700 -0.273 0.000 2.554 205 S HA 0.497 4.967 4.470 -0.001 0.000 0.226 205 S C 0.211 174.619 174.600 -0.321 0.000 0.980 205 S CA 0.593 58.450 58.200 -0.571 0.000 0.939 205 S CB -0.632 62.302 63.200 -0.442 0.000 0.832 205 S HN 2.215 nan 8.310 nan 0.000 0.486 206 S N -0.280 115.305 115.700 -0.191 0.000 2.596 206 S HA 0.494 4.964 4.470 -0.001 0.000 0.270 206 S C -0.658 173.897 174.600 -0.075 0.000 1.155 206 S CA -0.587 57.539 58.200 -0.124 0.000 0.827 206 S CB 0.975 64.115 63.200 -0.101 0.000 1.130 206 S HN -0.088 nan 8.310 nan 0.000 0.467 207 D N 1.188 121.555 120.400 -0.055 0.000 2.178 207 D HA 0.011 4.651 4.640 -0.001 0.000 0.202 207 D C 1.858 178.150 176.300 -0.013 0.000 0.974 207 D CA 1.263 55.245 54.000 -0.030 0.000 0.841 207 D CB -0.192 40.593 40.800 -0.025 0.000 0.953 207 D HN 0.594 nan 8.370 nan 0.000 0.478 208 E N 0.338 120.527 120.200 -0.018 0.000 2.106 208 E HA -0.092 4.258 4.350 -0.001 0.000 0.192 208 E C 2.056 178.669 176.600 0.022 0.000 0.984 208 E CA 0.730 57.129 56.400 -0.002 0.000 0.806 208 E CB -0.147 29.543 29.700 -0.018 0.000 0.750 208 E HN 0.446 nan 8.360 nan 0.000 0.458 209 K N 0.344 120.744 120.400 0.001 0.000 2.097 209 K HA -0.003 4.316 4.320 -0.001 0.000 0.205 209 K C 2.571 179.229 176.600 0.097 0.000 1.050 209 K CA 1.287 57.599 56.287 0.042 0.000 0.938 209 K CB -0.123 32.371 32.500 -0.009 0.000 0.718 209 K HN 0.058 nan 8.250 nan 0.000 0.442 210 S N 1.027 116.751 115.700 0.040 0.000 2.382 210 S HA -0.163 4.307 4.470 -0.001 0.000 0.228 210 S C 2.097 176.716 174.600 0.030 0.000 1.027 210 S CA 1.280 59.499 58.200 0.030 0.000 0.991 210 S CB -0.197 63.007 63.200 0.006 0.000 0.823 210 S HN 0.432 nan 8.310 nan 0.000 0.469 211 A N 0.774 123.618 122.820 0.040 0.000 1.930 211 A HA -0.023 4.296 4.320 -0.001 0.000 0.217 211 A C 1.867 179.483 177.584 0.054 0.000 1.175 211 A CA 1.190 53.246 52.037 0.032 0.000 0.627 211 A CB -0.741 18.278 19.000 0.032 0.000 0.815 211 A HN 0.516 nan 8.150 nan 0.000 0.443 212 F N 0.800 120.720 119.950 -0.049 0.000 2.113 212 F HA -0.124 4.403 4.527 -0.001 0.000 0.297 212 F C 1.864 177.625 175.800 -0.066 0.000 1.103 212 F CA 1.676 59.641 58.000 -0.058 0.000 1.248 212 F CB -0.338 38.624 39.000 -0.062 0.000 0.999 212 F HN 0.137 nan 8.300 nan 0.000 0.475 213 L N 0.254 121.431 121.223 -0.077 0.000 2.042 213 L HA -0.291 4.049 4.340 -0.001 0.000 0.210 213 L C 2.729 179.479 176.870 -0.199 0.000 1.076 213 L CA 1.965 56.694 54.840 -0.184 0.000 0.749 213 L CB -1.230 40.802 42.059 -0.045 0.000 0.893 213 L HN 0.088 nan 8.230 nan 0.000 0.432 214 K N 0.352 120.678 120.400 -0.122 0.000 2.063 214 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 214 K C 2.355 178.867 176.600 -0.147 0.000 1.048 214 K CA 1.759 57.980 56.287 -0.110 0.000 0.928 214 K CB -0.647 31.815 32.500 -0.063 0.000 0.713 214 K HN 0.689 nan 8.250 nan 0.000 0.442 215 S N 0.212 115.802 115.700 -0.183 0.000 2.453 215 S HA 0.043 4.513 4.470 -0.001 0.000 0.231 215 S C 1.851 176.301 174.600 -0.249 0.000 1.005 215 S CA 1.150 59.239 58.200 -0.185 0.000 0.949 215 S CB -0.380 62.724 63.200 -0.161 0.000 0.774 215 S HN 0.497 nan 8.310 nan 0.000 0.510 216 L N 0.927 121.936 121.223 -0.357 0.000 2.599 216 L HA 0.306 4.646 4.340 -0.001 0.000 0.230 216 L C 1.817 178.557 176.870 -0.216 0.000 1.141 216 L CA 0.415 55.056 54.840 -0.331 0.000 0.877 216 L CB -0.673 41.109 42.059 -0.461 0.000 1.009 216 L HN 0.622 nan 8.230 nan 0.000 0.447 217 G N -0.587 108.105 108.800 -0.179 0.000 2.157 217 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.239 217 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.239 217 G C 0.345 175.157 174.900 -0.145 0.000 0.982 217 G CA -0.058 44.959 45.100 -0.139 0.000 0.650 217 G HN 0.323 nan 8.290 nan 0.000 0.527 218 C N 1.452 120.657 119.300 -0.157 0.000 2.590 218 C HA 0.333 4.793 4.460 -0.001 0.000 0.411 218 C C 1.890 176.789 174.990 -0.151 0.000 1.420 218 C CA 0.547 59.474 59.018 -0.151 0.000 1.643 218 C CB -0.394 27.270 27.740 -0.128 0.000 2.528 218 C HN 0.527 nan 8.230 nan 0.000 0.606 219 D N 2.254 122.521 120.400 -0.223 0.000 2.149 219 D HA -0.040 4.599 4.640 -0.001 0.000 0.201 219 D C 0.852 177.080 176.300 -0.120 0.000 0.972 219 D CA 1.164 55.002 54.000 -0.270 0.000 0.835 219 D CB 0.137 40.490 40.800 -0.745 0.000 0.966 219 D HN 0.511 nan 8.370 nan 0.000 0.476 220 R N 0.686 121.143 120.500 -0.072 0.000 2.734 220 R HA 0.269 4.608 4.340 -0.001 0.000 0.268 220 R C -2.893 173.420 176.300 0.022 0.000 1.785 220 R CA -1.928 54.197 56.100 0.043 0.000 1.461 220 R CB 1.093 31.513 30.300 0.201 0.000 1.308 220 R HN -0.154 nan 8.270 nan 0.000 0.586 221 P HA 0.285 nan 4.420 nan 0.000 0.275 221 P C -0.610 176.712 177.300 0.037 0.000 1.227 221 P CA -0.110 62.997 63.100 0.012 0.000 0.781 221 P CB 0.926 32.624 31.700 -0.002 0.000 0.906 222 I N 1.967 122.567 120.570 0.051 0.000 2.478 222 I HA 0.300 4.469 4.170 -0.001 0.000 0.287 222 I C 0.112 176.268 176.117 0.064 0.000 1.042 222 I CA -0.851 60.489 61.300 0.067 0.000 1.067 222 I CB 1.812 39.869 38.000 0.095 0.000 1.233 222 I HN 0.187 nan 8.210 nan 0.000 0.431 223 N N 5.679 124.391 118.700 0.021 0.000 2.439 223 N HA 0.030 4.770 4.740 -0.001 0.000 0.243 223 N C 0.483 175.971 175.510 -0.037 0.000 1.088 223 N CA -0.276 52.741 53.050 -0.054 0.000 0.940 223 N CB 0.404 38.847 38.487 -0.074 0.000 1.180 223 N HN 0.553 nan 8.380 nan 0.000 0.505 224 Y N 2.768 123.076 120.300 0.012 0.000 2.571 224 Y HA 0.205 4.754 4.550 -0.001 0.000 0.294 224 Y C 1.205 177.113 175.900 0.013 0.000 1.141 224 Y CA 0.565 58.674 58.100 0.015 0.000 1.308 224 Y CB 0.028 38.497 38.460 0.016 0.000 1.002 224 Y HN 0.227 nan 8.280 nan 0.000 0.551 225 K N 0.467 120.726 120.400 -0.235 0.000 2.228 225 K HA 0.014 4.333 4.320 -0.001 0.000 0.202 225 K C 1.588 178.171 176.600 -0.028 0.000 1.051 225 K CA 1.516 57.739 56.287 -0.106 0.000 0.960 225 K CB -0.304 32.065 32.500 -0.220 0.000 0.743 225 K HN 0.626 nan 8.250 nan 0.000 0.458 226 T N -2.543 111.989 114.554 -0.037 0.000 3.010 226 T HA 0.151 4.501 4.350 -0.001 0.000 0.257 226 T C 0.250 174.959 174.700 0.015 0.000 1.020 226 T CA -0.376 61.717 62.100 -0.011 0.000 0.938 226 T CB 0.521 69.373 68.868 -0.027 0.000 1.049 226 T HN 0.078 nan 8.240 nan 0.000 0.522 227 E N 2.086 122.308 120.200 0.036 0.000 2.274 227 E HA 0.376 4.725 4.350 -0.001 0.000 0.269 227 E C -3.068 173.578 176.600 0.076 0.000 0.891 227 E CA -2.477 53.952 56.400 0.049 0.000 0.784 227 E CB 2.101 31.828 29.700 0.045 0.000 1.225 227 E HN 0.001 nan 8.360 nan 0.000 0.412 228 P HA -0.017 nan 4.420 nan 0.000 0.270 228 P C 0.948 178.294 177.300 0.076 0.000 1.242 228 P CA -0.047 63.098 63.100 0.074 0.000 0.768 228 P CB 1.227 32.959 31.700 0.054 0.000 0.820 229 V N 4.351 124.317 119.914 0.087 0.000 2.324 229 V HA -0.244 3.875 4.120 -0.001 0.000 0.250 229 V C 2.704 178.832 176.094 0.058 0.000 1.060 229 V CA 2.749 65.094 62.300 0.075 0.000 1.042 229 V CB -1.574 30.285 31.823 0.060 0.000 0.650 229 V HN 0.696 nan 8.190 nan 0.000 0.450 230 G N -0.404 108.422 108.800 0.044 0.000 2.446 230 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 230 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 230 G C 1.687 176.614 174.900 0.044 0.000 1.168 230 G CA 1.644 46.765 45.100 0.035 0.000 0.771 230 G HN 0.485 nan 8.290 nan 0.000 0.551 231 T N 0.825 115.406 114.554 0.046 0.000 2.777 231 T HA -0.084 4.266 4.350 -0.001 0.000 0.266 231 T C 2.564 177.298 174.700 0.057 0.000 1.040 231 T CA 1.142 63.268 62.100 0.043 0.000 1.141 231 T CB -0.257 68.633 68.868 0.037 0.000 0.868 231 T HN 0.071 nan 8.240 nan 0.000 0.444 232 V N 1.816 121.775 119.914 0.075 0.000 2.287 232 V HA -0.161 3.959 4.120 -0.001 0.000 0.248 232 V C 2.510 178.702 176.094 0.163 0.000 1.053 232 V CA 1.601 63.966 62.300 0.108 0.000 1.027 232 V CB -0.791 31.108 31.823 0.127 0.000 0.646 232 V HN 0.441 nan 8.190 nan 0.000 0.447 233 L N -0.574 120.745 121.223 0.161 0.000 2.017 233 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 233 L C 2.591 179.557 176.870 0.160 0.000 1.073 233 L CA 1.773 56.739 54.840 0.211 0.000 0.745 233 L CB -0.692 41.427 42.059 0.100 0.000 0.894 233 L HN 0.276 nan 8.230 nan 0.000 0.432 234 K N -0.294 120.157 120.400 0.085 0.000 2.147 234 K HA -0.175 4.145 4.320 -0.001 0.000 0.205 234 K C 2.155 178.772 176.600 0.028 0.000 1.049 234 K CA 1.224 57.540 56.287 0.049 0.000 0.936 234 K CB -0.059 32.460 32.500 0.031 0.000 0.722 234 K HN 0.416 nan 8.250 nan 0.000 0.446 235 Q N 0.054 119.867 119.800 0.022 0.000 2.250 235 Q HA -0.056 4.284 4.340 -0.001 0.000 0.200 235 Q C 1.269 177.224 176.000 -0.075 0.000 0.941 235 Q CA 0.919 56.712 55.803 -0.016 0.000 0.872 235 Q CB 0.420 29.153 28.738 -0.009 0.000 0.965 235 Q HN 0.362 nan 8.270 nan 0.000 0.480 236 E N -0.941 119.190 120.200 -0.114 0.000 2.447 236 E HA 0.027 4.376 4.350 -0.001 0.000 0.204 236 E C -0.383 175.764 176.600 -0.755 0.000 0.977 236 E CA 0.184 56.349 56.400 -0.391 0.000 0.950 236 E CB 0.687 30.149 29.700 -0.398 0.000 0.975 236 E HN 0.243 nan 8.360 nan 0.000 0.496 237 Y N 0.402 120.692 120.300 -0.016 0.000 2.517 237 Y HA 0.213 4.762 4.550 -0.001 0.000 0.330 237 Y C -1.866 174.019 175.900 -0.025 0.000 0.917 237 Y CA -1.932 56.151 58.100 -0.028 0.000 1.131 237 Y CB 0.745 39.194 38.460 -0.018 0.000 1.175 237 Y HN 0.044 nan 8.280 nan 0.000 0.620 238 P HA -0.175 nan 4.420 nan 0.000 0.218 238 P C 0.665 177.981 177.300 0.026 0.000 1.149 238 P CA 1.547 64.659 63.100 0.021 0.000 0.817 238 P CB 0.534 32.227 31.700 -0.012 0.000 0.785 239 E N -0.405 119.812 120.200 0.028 0.000 2.502 239 E HA 0.232 4.581 4.350 -0.001 0.000 0.194 239 E C 1.026 177.647 176.600 0.035 0.000 1.062 239 E CA 0.274 56.688 56.400 0.023 0.000 0.867 239 E CB -0.109 29.597 29.700 0.011 0.000 0.888 239 E HN 0.239 nan 8.360 nan 0.000 0.510 240 G N 0.835 109.674 108.800 0.066 0.000 2.660 240 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.247 240 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.247 240 G C -0.306 174.617 174.900 0.037 0.000 1.328 240 G CA -0.459 44.671 45.100 0.050 0.000 0.884 240 G HN 0.374 nan 8.290 nan 0.000 0.531 241 V N -2.782 117.123 119.914 -0.015 0.000 2.715 241 V HA 0.805 4.925 4.120 -0.001 0.000 0.310 241 V C 0.685 176.760 176.094 -0.031 0.000 1.054 241 V CA 0.255 62.526 62.300 -0.049 0.000 0.928 241 V CB 2.014 33.770 31.823 -0.112 0.000 1.007 241 V HN 0.732 nan 8.190 nan 0.000 0.437 242 D N 1.817 122.203 120.400 -0.025 0.000 2.213 242 D HA 0.133 4.773 4.640 -0.001 0.000 0.205 242 D C 0.361 176.653 176.300 -0.013 0.000 0.961 242 D CA 1.312 55.304 54.000 -0.014 0.000 0.853 242 D CB 1.018 41.814 40.800 -0.006 0.000 0.967 242 D HN 0.460 nan 8.370 nan 0.000 0.496 243 V N 1.043 120.947 119.914 -0.016 0.000 2.808 243 V HA 0.321 4.441 4.120 -0.001 0.000 0.308 243 V C -0.456 175.638 176.094 0.000 0.000 1.099 243 V CA -0.877 61.422 62.300 -0.003 0.000 0.920 243 V CB 2.988 34.814 31.823 0.004 0.000 1.014 243 V HN -0.262 nan 8.190 nan 0.000 0.425 244 V N 3.673 123.597 119.914 0.017 0.000 2.487 244 V HA 0.396 4.516 4.120 -0.001 0.000 0.298 244 V C -1.234 174.918 176.094 0.097 0.000 1.028 244 V CA -0.735 61.585 62.300 0.034 0.000 0.860 244 V CB 1.812 33.627 31.823 -0.014 0.000 0.991 244 V HN 0.819 nan 8.190 nan 0.000 0.427 245 Y N 3.668 123.959 120.300 -0.015 0.000 2.595 245 Y HA 0.467 5.017 4.550 -0.000 0.000 0.336 245 Y C 0.326 176.244 175.900 0.031 0.000 0.996 245 Y CA -0.120 57.981 58.100 0.001 0.000 1.260 245 Y CB 0.615 39.065 38.460 -0.018 0.000 1.108 245 Y HN 0.622 nan 8.280 nan 0.000 0.509 246 E N 3.253 123.427 120.200 -0.044 0.000 2.092 246 E HA 0.251 4.601 4.350 -0.001 0.000 0.271 246 E C -0.430 176.177 176.600 0.012 0.000 0.919 246 E CA -0.030 56.394 56.400 0.040 0.000 0.760 246 E CB 1.795 31.564 29.700 0.114 0.000 1.106 246 E HN 0.705 nan 8.360 nan 0.000 0.408 247 S N 2.009 117.729 115.700 0.033 0.000 2.523 247 S HA 0.078 4.548 4.470 -0.001 0.000 0.217 247 S C 1.318 175.926 174.600 0.013 0.000 0.996 247 S CA -0.167 58.046 58.200 0.022 0.000 0.921 247 S CB 0.805 64.035 63.200 0.049 0.000 0.829 247 S HN 0.312 nan 8.310 nan 0.000 0.495 248 V N 0.602 120.539 119.914 0.038 0.000 2.806 248 V HA 0.410 4.530 4.120 -0.001 0.000 0.239 248 V C 1.322 177.440 176.094 0.040 0.000 1.113 248 V CA 0.875 63.171 62.300 -0.007 0.000 1.137 248 V CB -0.604 31.195 31.823 -0.041 0.000 0.865 248 V HN 0.554 nan 8.190 nan 0.000 0.482 249 G N -0.683 108.191 108.800 0.123 0.000 2.660 249 G HA2 0.316 4.276 3.960 -0.001 0.000 0.215 249 G HA3 0.316 4.276 3.960 -0.001 0.000 0.215 249 G C 0.587 175.546 174.900 0.099 0.000 1.345 249 G CA -0.419 44.764 45.100 0.139 0.000 0.877 249 G HN 1.641 nan 8.290 nan 0.000 0.549 250 G N -0.821 108.003 108.800 0.040 0.000 2.611 250 G HA2 0.104 4.064 3.960 -0.001 0.000 0.301 250 G HA3 0.104 4.064 3.960 -0.001 0.000 0.301 250 G C 1.883 176.840 174.900 0.094 0.000 1.233 250 G CA 2.689 47.813 45.100 0.040 0.000 0.993 250 G HN 2.569 nan 8.290 nan 0.000 0.553 251 A N -1.730 121.118 122.820 0.047 0.000 1.940 251 A HA 0.064 4.384 4.320 -0.001 0.000 0.219 251 A C 2.488 180.092 177.584 0.033 0.000 1.176 251 A CA 3.529 55.589 52.037 0.038 0.000 0.631 251 A CB -0.392 18.612 19.000 0.007 0.000 0.814 251 A HN 1.422 nan 8.150 nan 0.000 0.446 252 M N -1.377 118.230 119.600 0.013 0.000 2.132 252 M HA -0.030 4.449 4.480 -0.001 0.000 0.263 252 M C 1.827 178.159 176.300 0.053 0.000 1.065 252 M CA 1.800 57.096 55.300 -0.007 0.000 1.122 252 M CB -0.731 31.836 32.600 -0.055 0.000 1.365 252 M HN 0.455 nan 8.290 nan 0.000 0.411 253 F N 0.830 120.763 119.950 -0.029 0.000 2.095 253 F HA -0.276 4.250 4.527 -0.001 0.000 0.298 253 F C 1.711 177.503 175.800 -0.014 0.000 1.104 253 F CA 2.226 60.218 58.000 -0.013 0.000 1.232 253 F CB -0.543 38.452 39.000 -0.008 0.000 0.987 253 F HN 0.212 nan 8.300 nan 0.000 0.475 254 D N 0.772 121.262 120.400 0.150 0.000 2.104 254 D HA -0.197 4.443 4.640 -0.001 0.000 0.194 254 D C 2.479 178.735 176.300 -0.073 0.000 0.994 254 D CA 1.657 55.679 54.000 0.037 0.000 0.830 254 D CB -0.619 40.237 40.800 0.095 0.000 0.959 254 D HN 0.356 nan 8.370 nan 0.000 0.452 255 L N 0.651 121.846 121.223 -0.046 0.000 2.046 255 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 255 L C 2.568 179.382 176.870 -0.093 0.000 1.077 255 L CA 1.113 55.923 54.840 -0.051 0.000 0.747 255 L CB -0.448 41.594 42.059 -0.029 0.000 0.896 255 L HN -0.012 nan 8.230 nan 0.000 0.432 256 A N -0.203 122.533 122.820 -0.141 0.000 1.877 256 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 256 A C 2.339 179.793 177.584 -0.217 0.000 1.186 256 A CA 1.781 53.717 52.037 -0.170 0.000 0.620 256 A CB -0.865 18.022 19.000 -0.189 0.000 0.822 256 A HN 0.178 nan 8.150 nan 0.000 0.443 257 V N 0.882 120.590 119.914 -0.344 0.000 2.252 257 V HA -0.306 3.814 4.120 -0.001 0.000 0.249 257 V C 2.193 178.198 176.094 -0.149 0.000 1.056 257 V CA 2.476 64.599 62.300 -0.295 0.000 1.022 257 V CB -0.901 30.711 31.823 -0.351 0.000 0.641 257 V HN 0.519 nan 8.190 nan 0.000 0.445 258 D N 0.201 120.534 120.400 -0.112 0.000 2.178 258 D HA -0.104 4.536 4.640 -0.001 0.000 0.201 258 D C 2.011 178.284 176.300 -0.046 0.000 0.980 258 D CA 1.577 55.541 54.000 -0.059 0.000 0.842 258 D CB -0.223 40.555 40.800 -0.037 0.000 0.948 258 D HN 0.498 nan 8.370 nan 0.000 0.472 259 A N 0.092 122.879 122.820 -0.056 0.000 2.169 259 A HA 0.100 4.420 4.320 -0.001 0.000 0.212 259 A C 1.106 178.668 177.584 -0.036 0.000 1.153 259 A CA -0.138 51.879 52.037 -0.034 0.000 0.756 259 A CB -0.273 18.704 19.000 -0.038 0.000 0.813 259 A HN 0.149 nan 8.150 nan 0.000 0.471 260 L N 0.863 122.053 121.223 -0.054 0.000 2.525 260 L HA 0.224 4.564 4.340 -0.001 0.000 0.278 260 L C 1.003 177.859 176.870 -0.023 0.000 1.218 260 L CA -0.377 54.436 54.840 -0.045 0.000 0.878 260 L CB 0.425 42.451 42.059 -0.055 0.000 1.127 260 L HN 0.343 nan 8.230 nan 0.000 0.492 261 A N 2.975 125.786 122.820 -0.015 0.000 2.296 261 A HA 0.333 4.652 4.320 -0.001 0.000 0.264 261 A C 0.392 177.972 177.584 -0.006 0.000 1.097 261 A CA -0.448 51.586 52.037 -0.005 0.000 0.811 261 A CB 0.104 19.104 19.000 0.000 0.000 1.072 261 A HN 0.698 nan 8.150 nan 0.000 0.495 262 T N 1.710 116.262 114.554 -0.003 0.000 2.905 262 T HA 0.175 4.525 4.350 -0.001 0.000 0.299 262 T C 0.576 175.276 174.700 -0.000 0.000 1.024 262 T CA 1.146 63.245 62.100 -0.001 0.000 1.151 262 T CB -0.099 68.769 68.868 0.000 0.000 0.987 262 T HN 0.687 nan 8.240 nan 0.000 0.535 263 K N -0.330 120.070 120.400 0.001 0.000 3.407 263 K HA -0.150 4.170 4.320 -0.001 0.000 0.312 263 K C 0.895 177.496 176.600 0.002 0.000 1.302 263 K CA 0.604 56.894 56.287 0.004 0.000 0.931 263 K CB -1.745 30.758 32.500 0.005 0.000 1.257 263 K HN 0.866 nan 8.250 nan 0.000 0.454 264 G N 1.552 110.350 108.800 -0.004 0.000 2.594 264 G HA2 0.247 4.207 3.960 -0.001 0.000 0.243 264 G HA3 0.247 4.207 3.960 -0.001 0.000 0.243 264 G C -0.100 174.798 174.900 -0.004 0.000 1.229 264 G CA -0.344 44.751 45.100 -0.008 0.000 0.843 264 G HN 0.329 nan 8.290 nan 0.000 0.578 265 R N 0.884 121.383 120.500 -0.002 0.000 2.532 265 R HA 0.576 4.916 4.340 -0.001 0.000 0.297 265 R C -1.399 174.904 176.300 0.005 0.000 0.984 265 R CA -1.006 55.100 56.100 0.010 0.000 0.884 265 R CB 1.731 32.045 30.300 0.023 0.000 1.182 265 R HN 0.424 nan 8.270 nan 0.000 0.442 266 L N 4.955 126.182 121.223 0.007 0.000 2.287 266 L HA 0.511 4.851 4.340 -0.001 0.000 0.287 266 L C -0.919 175.987 176.870 0.059 0.000 1.022 266 L CA -0.952 53.891 54.840 0.005 0.000 0.814 266 L CB 1.057 43.078 42.059 -0.063 0.000 1.217 266 L HN 0.697 nan 8.230 nan 0.000 0.420 267 I N 5.884 126.485 120.570 0.052 0.000 2.304 267 I HA 0.178 4.347 4.170 -0.001 0.000 0.291 267 I C -0.178 175.974 176.117 0.058 0.000 1.018 267 I CA -0.700 60.633 61.300 0.055 0.000 1.260 267 I CB 1.539 39.538 38.000 -0.001 0.000 1.390 267 I HN 0.281 nan 8.210 nan 0.000 0.475 268 V N 7.647 127.648 119.914 0.144 0.000 2.338 268 V HA 0.093 4.212 4.120 -0.001 0.000 0.255 268 V C 1.257 177.444 176.094 0.154 0.000 1.082 268 V CA -0.043 62.370 62.300 0.188 0.000 0.951 268 V CB 0.576 32.554 31.823 0.258 0.000 1.102 268 V HN 0.632 nan 8.190 nan 0.000 0.489 269 I N 2.941 123.522 120.570 0.018 0.000 2.703 269 I HA 0.283 4.452 4.170 -0.001 0.000 0.259 269 I C 1.199 177.371 176.117 0.091 0.000 1.151 269 I CA 1.161 62.448 61.300 -0.022 0.000 1.470 269 I CB -0.471 37.269 38.000 -0.432 0.000 1.112 269 I HN 0.723 nan 8.210 nan 0.000 0.437 270 G N 0.649 109.511 108.800 0.104 0.000 2.430 270 G HA2 0.434 4.393 3.960 -0.001 0.000 0.300 270 G HA3 0.434 4.393 3.960 -0.001 0.000 0.300 270 G C -1.681 173.285 174.900 0.111 0.000 1.330 270 G CA -0.527 44.606 45.100 0.056 0.000 0.813 270 G HN 0.037 nan 8.290 nan 0.000 0.487 271 F N -0.650 119.318 119.950 0.029 0.000 2.766 271 F HA 0.474 5.001 4.527 -0.000 0.000 0.355 271 F C 0.811 176.255 175.800 -0.594 0.000 1.434 271 F CA -0.896 57.010 58.000 -0.157 0.000 1.139 271 F CB 0.157 39.122 39.000 -0.060 0.000 1.816 271 F HN 0.445 nan 8.300 nan 0.000 0.600 272 I N 1.040 121.206 120.570 -0.674 0.000 2.423 272 I HA -0.272 3.898 4.170 -0.001 0.000 0.254 272 I C 2.336 178.219 176.117 -0.390 0.000 1.151 272 I CA 1.997 62.759 61.300 -0.898 0.000 1.421 272 I CB 0.227 37.997 38.000 -0.384 0.000 1.079 272 I HN 0.670 nan 8.210 nan 0.000 0.431 273 S N -0.079 115.523 115.700 -0.163 0.000 2.440 273 S HA -0.105 4.365 4.470 -0.001 0.000 0.238 273 S C 1.884 176.509 174.600 0.042 0.000 1.010 273 S CA 1.016 59.206 58.200 -0.016 0.000 0.972 273 S CB -0.843 62.358 63.200 0.001 0.000 0.774 273 S HN 0.557 nan 8.310 nan 0.000 0.501 274 G N -0.896 107.941 108.800 0.062 0.000 2.887 274 G HA2 0.166 4.126 3.960 -0.001 0.000 0.211 274 G HA3 0.166 4.126 3.960 -0.001 0.000 0.211 274 G C 0.926 176.012 174.900 0.310 0.000 1.152 274 G CA -0.063 45.161 45.100 0.206 0.000 0.769 274 G HN 0.489 nan 8.290 nan 0.000 0.541 275 Y N 1.140 121.556 120.300 0.193 0.000 2.293 275 Y HA -0.037 4.513 4.550 -0.001 0.000 0.291 275 Y C 2.798 178.726 175.900 0.047 0.000 1.137 275 Y CA 0.445 58.626 58.100 0.135 0.000 1.202 275 Y CB -0.574 37.985 38.460 0.165 0.000 0.990 275 Y HN 0.299 nan 8.280 nan 0.000 0.537 276 Q N -0.108 119.781 119.800 0.148 0.000 2.369 276 Q HA -0.035 4.305 4.340 -0.001 0.000 0.206 276 Q C 1.022 177.057 176.000 0.059 0.000 0.963 276 Q CA 0.919 56.731 55.803 0.015 0.000 0.894 276 Q CB -0.164 28.545 28.738 -0.050 0.000 0.965 276 Q HN 0.473 nan 8.270 nan 0.000 0.475 277 T N -2.116 112.498 114.554 0.100 0.000 2.788 277 T HA 0.111 4.461 4.350 -0.001 0.000 0.287 277 T C -1.962 172.786 174.700 0.079 0.000 1.007 277 T CA -1.585 60.565 62.100 0.083 0.000 1.005 277 T CB 0.662 69.584 68.868 0.089 0.000 1.012 277 T HN -0.196 nan 8.240 nan 0.000 0.530 278 P HA -0.047 nan 4.420 nan 0.000 0.217 278 P C 1.738 179.074 177.300 0.060 0.000 1.150 278 P CA 1.415 64.546 63.100 0.052 0.000 0.832 278 P CB -0.202 31.521 31.700 0.038 0.000 0.787 279 T N -5.863 108.732 114.554 0.068 0.000 3.054 279 T HA 0.270 4.619 4.350 -0.001 0.000 0.259 279 T C 1.659 176.429 174.700 0.117 0.000 1.092 279 T CA 0.846 62.990 62.100 0.072 0.000 1.121 279 T CB -0.645 68.254 68.868 0.052 0.000 0.912 279 T HN 0.218 nan 8.240 nan 0.000 0.489 280 G N 1.039 109.938 108.800 0.165 0.000 2.176 280 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.232 280 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.232 280 G C -0.130 175.029 174.900 0.432 0.000 0.986 280 G CA 0.090 45.359 45.100 0.282 0.000 0.643 280 G HN 0.633 nan 8.290 nan 0.000 0.522 281 L N 0.667 122.043 121.223 0.255 0.000 2.344 281 L HA 0.805 5.145 4.340 -0.001 0.000 0.272 281 L C 0.448 177.371 176.870 0.088 0.000 1.035 281 L CA -0.848 54.081 54.840 0.148 0.000 0.807 281 L CB 2.069 44.120 42.059 -0.014 0.000 1.237 281 L HN 0.112 nan 8.230 nan 0.000 0.442 282 S N 0.932 116.628 115.700 -0.005 0.000 2.482 282 S HA 0.638 5.108 4.470 -0.001 0.000 0.303 282 S C -2.517 172.031 174.600 -0.085 0.000 1.091 282 S CA -1.320 56.875 58.200 -0.008 0.000 1.057 282 S CB 1.361 64.576 63.200 0.025 0.000 1.031 282 S HN 0.312 nan 8.310 nan 0.000 0.485 283 P HA 0.266 nan 4.420 nan 0.000 0.271 283 P C -0.819 176.445 177.300 -0.060 0.000 1.220 283 P CA -0.365 62.701 63.100 -0.057 0.000 0.768 283 P CB 0.506 32.194 31.700 -0.021 0.000 0.848 284 V N -0.054 119.808 119.914 -0.087 0.000 2.960 284 V HA 0.509 4.629 4.120 -0.001 0.000 0.315 284 V C -0.083 176.023 176.094 0.020 0.000 1.087 284 V CA -1.167 61.113 62.300 -0.034 0.000 0.982 284 V CB 2.216 33.926 31.823 -0.189 0.000 1.039 284 V HN 0.237 nan 8.190 nan 0.000 0.437 285 K N 2.053 122.509 120.400 0.093 0.000 2.127 285 K HA 0.541 4.861 4.320 -0.001 0.000 0.261 285 K C 0.759 177.415 176.600 0.093 0.000 1.129 285 K CA 0.442 56.774 56.287 0.075 0.000 0.993 285 K CB 0.889 33.431 32.500 0.071 0.000 1.410 285 K HN 0.899 nan 8.250 nan 0.000 0.380 286 A N 1.956 124.807 122.820 0.053 0.000 2.115 286 A HA 0.089 4.408 4.320 -0.001 0.000 0.211 286 A C 2.018 179.625 177.584 0.038 0.000 1.169 286 A CA 0.662 52.731 52.037 0.054 0.000 0.787 286 A CB 0.044 19.045 19.000 0.001 0.000 0.858 286 A HN 0.698 nan 8.150 nan 0.000 0.474 287 G N 0.432 109.247 108.800 0.025 0.000 2.442 287 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.219 287 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.219 287 G C 1.542 176.455 174.900 0.022 0.000 1.141 287 G CA 1.916 47.027 45.100 0.018 0.000 0.763 287 G HN 0.714 nan 8.290 nan 0.000 0.554 288 T N -1.386 113.184 114.554 0.027 0.000 3.144 288 T HA 0.251 4.601 4.350 -0.001 0.000 0.249 288 T C 2.023 176.741 174.700 0.030 0.000 1.089 288 T CA 0.388 62.502 62.100 0.024 0.000 0.989 288 T CB 0.218 69.098 68.868 0.020 0.000 0.992 288 T HN 0.055 nan 8.240 nan 0.000 0.540 289 L N 2.289 123.539 121.223 0.045 0.000 2.027 289 L HA 0.226 4.565 4.340 -0.001 0.000 0.206 289 L C -0.917 175.977 176.870 0.041 0.000 1.074 289 L CA 1.579 56.453 54.840 0.057 0.000 0.745 289 L CB -1.160 40.963 42.059 0.107 0.000 0.898 289 L HN 0.083 nan 8.230 nan 0.000 0.433 290 P HA -0.164 nan 4.420 nan 0.000 0.216 290 P C 1.571 178.883 177.300 0.020 0.000 1.150 290 P CA 2.018 65.134 63.100 0.028 0.000 0.837 290 P CB -0.224 31.489 31.700 0.023 0.000 0.786 291 A N -0.003 122.827 122.820 0.017 0.000 1.902 291 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 291 A C 2.105 179.695 177.584 0.009 0.000 1.181 291 A CA 1.876 53.920 52.037 0.012 0.000 0.623 291 A CB -1.056 17.950 19.000 0.011 0.000 0.818 291 A HN 0.155 nan 8.150 nan 0.000 0.443 292 K N -0.471 119.934 120.400 0.009 0.000 2.097 292 K HA 0.026 4.346 4.320 -0.001 0.000 0.205 292 K C 1.845 178.444 176.600 -0.001 0.000 1.050 292 K CA 1.190 57.477 56.287 0.000 0.000 0.938 292 K CB -0.317 32.179 32.500 -0.007 0.000 0.718 292 K HN 0.464 nan 8.250 nan 0.000 0.442 293 L N 0.809 122.035 121.223 0.005 0.000 2.072 293 L HA -0.144 4.195 4.340 -0.001 0.000 0.205 293 L C 2.450 179.325 176.870 0.008 0.000 1.079 293 L CA 0.714 55.558 54.840 0.007 0.000 0.752 293 L CB -0.396 41.673 42.059 0.018 0.000 0.906 293 L HN 0.188 nan 8.230 nan 0.000 0.436 294 L N 0.075 121.304 121.223 0.010 0.000 1.989 294 L HA -0.284 4.056 4.340 -0.001 0.000 0.211 294 L C 2.893 179.767 176.870 0.006 0.000 1.071 294 L CA 1.624 56.469 54.840 0.009 0.000 0.749 294 L CB -0.231 41.834 42.059 0.009 0.000 0.890 294 L HN -0.008 nan 8.230 nan 0.000 0.431 295 K N -0.353 120.050 120.400 0.004 0.000 2.280 295 K HA -0.131 4.189 4.320 -0.001 0.000 0.202 295 K C 1.779 178.379 176.600 0.001 0.000 1.047 295 K CA 1.559 57.847 56.287 0.002 0.000 0.942 295 K CB -0.295 32.206 32.500 0.001 0.000 0.739 295 K HN 0.504 nan 8.250 nan 0.000 0.457 296 K N -0.743 119.656 120.400 -0.000 0.000 2.387 296 K HA 0.226 4.546 4.320 -0.001 0.000 0.203 296 K C 0.230 176.831 176.600 0.001 0.000 1.030 296 K CA 0.201 56.487 56.287 -0.002 0.000 1.099 296 K CB 0.828 33.324 32.500 -0.007 0.000 0.863 296 K HN 0.053 nan 8.250 nan 0.000 0.529 297 S N 0.892 116.595 115.700 0.004 0.000 3.486 297 S HA -0.231 4.239 4.470 -0.001 0.000 0.371 297 S C -0.004 174.600 174.600 0.008 0.000 1.001 297 S CA 0.617 58.821 58.200 0.007 0.000 1.164 297 S CB -1.238 61.966 63.200 0.007 0.000 0.911 297 S HN 0.557 nan 8.310 nan 0.000 0.472 298 A N 0.871 123.695 122.820 0.005 0.000 2.288 298 A HA 0.909 5.229 4.320 -0.001 0.000 0.328 298 A C 0.371 177.962 177.584 0.012 0.000 1.123 298 A CA 0.098 52.137 52.037 0.003 0.000 0.861 298 A CB 1.348 20.342 19.000 -0.010 0.000 1.272 298 A HN 1.104 nan 8.150 nan 0.000 0.490 299 S N -1.262 114.448 115.700 0.016 0.000 2.595 299 S HA 0.731 5.201 4.470 -0.001 0.000 0.281 299 S C -1.232 173.393 174.600 0.042 0.000 1.117 299 S CA -0.638 57.582 58.200 0.034 0.000 0.873 299 S CB 1.434 64.659 63.200 0.043 0.000 1.108 299 S HN 0.962 nan 8.310 nan 0.000 0.477 300 V N 2.053 122.011 119.914 0.073 0.000 2.444 300 V HA 0.659 4.778 4.120 -0.001 0.000 0.294 300 V C -0.833 175.336 176.094 0.125 0.000 1.022 300 V CA -0.337 62.031 62.300 0.114 0.000 0.850 300 V CB 1.292 33.222 31.823 0.179 0.000 0.992 300 V HN 0.973 nan 8.190 nan 0.000 0.426 301 Q N 3.573 123.455 119.800 0.136 0.000 2.310 301 Q HA 0.693 5.033 4.340 -0.001 0.000 0.270 301 Q C -0.125 175.988 176.000 0.188 0.000 1.025 301 Q CA -0.090 55.802 55.803 0.149 0.000 0.772 301 Q CB 1.933 30.751 28.738 0.134 0.000 1.253 301 Q HN 0.860 nan 8.270 nan 0.000 0.450 302 G N 2.384 111.309 108.800 0.208 0.000 2.507 302 G HA2 0.491 4.451 3.960 -0.001 0.000 0.271 302 G HA3 0.491 4.451 3.960 -0.001 0.000 0.271 302 G C -1.551 173.559 174.900 0.351 0.000 1.189 302 G CA -0.355 44.894 45.100 0.249 0.000 0.859 302 G HN 0.570 nan 8.290 nan 0.000 0.542 303 F N 1.290 121.356 119.950 0.193 0.000 2.562 303 F HA 0.638 5.165 4.527 -0.001 0.000 0.319 303 F C -1.821 174.166 175.800 0.311 0.000 1.154 303 F CA -1.663 56.473 58.000 0.227 0.000 0.931 303 F CB 1.850 40.892 39.000 0.070 0.000 1.198 303 F HN 0.344 nan 8.300 nan 0.000 0.444 304 F N 7.908 127.565 119.950 -0.489 0.000 2.449 304 F HA 0.369 4.896 4.527 -0.000 0.000 0.342 304 F C 0.256 175.585 175.800 -0.785 0.000 1.127 304 F CA -1.047 56.641 58.000 -0.520 0.000 0.975 304 F CB 1.615 40.355 39.000 -0.432 0.000 1.146 304 F HN 0.542 nan 8.300 nan 0.000 0.444 305 L N 4.835 125.489 121.223 -0.949 0.000 2.081 305 L HA -0.224 4.116 4.340 -0.001 0.000 0.212 305 L C 1.513 178.078 176.870 -0.509 0.000 1.080 305 L CA 1.948 56.431 54.840 -0.596 0.000 0.754 305 L CB -0.779 41.119 42.059 -0.268 0.000 0.893 305 L HN 0.630 nan 8.230 nan 0.000 0.433 306 N N -1.094 117.052 118.700 -0.923 0.000 2.571 306 N HA -0.092 4.647 4.740 -0.001 0.000 0.189 306 N C 1.210 176.585 175.510 -0.225 0.000 1.154 306 N CA 0.802 53.517 53.050 -0.558 0.000 0.907 306 N CB -0.366 37.750 38.487 -0.619 0.000 0.977 306 N HN 0.651 nan 8.380 nan 0.000 0.449 307 H N -2.267 116.715 119.070 -0.146 0.000 2.553 307 H HA 0.123 4.679 4.556 -0.001 0.000 0.265 307 H C 0.032 175.162 175.328 -0.329 0.000 0.964 307 H CA 0.313 56.263 56.048 -0.163 0.000 1.156 307 H CB 0.342 30.013 29.762 -0.152 0.000 1.411 307 H HN 0.206 nan 8.280 nan 0.000 0.558 308 Y N 0.128 120.448 120.300 0.034 0.000 2.713 308 Y HA 0.173 4.722 4.550 -0.001 0.000 0.269 308 Y C 1.016 176.987 175.900 0.118 0.000 1.106 308 Y CA -0.206 57.960 58.100 0.111 0.000 1.174 308 Y CB 0.411 38.997 38.460 0.210 0.000 1.186 308 Y HN 0.124 nan 8.280 nan 0.000 0.555 309 L N -0.502 120.808 121.223 0.145 0.000 2.201 309 L HA -0.177 4.163 4.340 -0.001 0.000 0.212 309 L C 2.418 179.376 176.870 0.145 0.000 1.105 309 L CA 1.503 56.411 54.840 0.113 0.000 0.775 309 L CB -0.371 41.679 42.059 -0.016 0.000 0.913 309 L HN 0.399 nan 8.230 nan 0.000 0.440 310 S N -0.420 115.350 115.700 0.118 0.000 2.440 310 S HA -0.162 4.308 4.470 -0.001 0.000 0.240 310 S C 1.692 176.383 174.600 0.151 0.000 1.014 310 S CA 0.900 59.167 58.200 0.112 0.000 0.980 310 S CB -0.207 63.042 63.200 0.082 0.000 0.775 310 S HN 0.339 nan 8.310 nan 0.000 0.499 311 K N -0.242 120.286 120.400 0.213 0.000 2.374 311 K HA 0.233 4.553 4.320 -0.001 0.000 0.196 311 K C 1.210 177.916 176.600 0.177 0.000 1.023 311 K CA 0.097 56.510 56.287 0.210 0.000 1.103 311 K CB -0.435 32.232 32.500 0.278 0.000 0.848 311 K HN 0.590 nan 8.250 nan 0.000 0.528 312 Y N 2.467 122.809 120.300 0.070 0.000 2.163 312 Y HA -0.185 4.365 4.550 -0.001 0.000 0.288 312 Y C 2.304 178.190 175.900 -0.024 0.000 1.136 312 Y CA 1.719 59.832 58.100 0.022 0.000 1.147 312 Y CB 0.217 38.686 38.460 0.016 0.000 0.987 312 Y HN 0.081 nan 8.280 nan 0.000 0.509 313 Q N -0.367 119.531 119.800 0.162 0.000 2.096 313 Q HA -0.227 4.113 4.340 -0.001 0.000 0.204 313 Q C 2.447 178.405 176.000 -0.069 0.000 0.982 313 Q CA 1.537 57.374 55.803 0.057 0.000 0.850 313 Q CB -0.345 28.446 28.738 0.088 0.000 0.901 313 Q HN 0.620 nan 8.270 nan 0.000 0.422 314 A N 0.777 123.566 122.820 -0.051 0.000 1.897 314 A HA -0.039 4.281 4.320 -0.001 0.000 0.215 314 A C 2.264 179.727 177.584 -0.202 0.000 1.181 314 A CA 1.349 53.342 52.037 -0.073 0.000 0.620 314 A CB -0.677 18.323 19.000 -0.001 0.000 0.821 314 A HN 0.393 nan 8.150 nan 0.000 0.443 315 A N -0.760 121.860 122.820 -0.334 0.000 1.865 315 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 315 A C 2.185 179.337 177.584 -0.721 0.000 1.191 315 A CA 2.350 53.890 52.037 -0.828 0.000 0.623 315 A CB -0.553 18.051 19.000 -0.659 0.000 0.826 315 A HN 0.511 nan 8.150 nan 0.000 0.444 316 M N 0.196 119.455 119.600 -0.569 0.000 2.108 316 M HA -0.117 4.363 4.480 -0.001 0.000 0.261 316 M C 2.341 178.474 176.300 -0.278 0.000 1.066 316 M CA 2.231 57.257 55.300 -0.457 0.000 1.107 316 M CB -0.620 31.697 32.600 -0.472 0.000 1.356 316 M HN 0.461 nan 8.290 nan 0.000 0.406 317 S N -1.366 114.211 115.700 -0.206 0.000 2.382 317 S HA -0.236 4.234 4.470 -0.001 0.000 0.228 317 S C 2.167 176.730 174.600 -0.062 0.000 1.027 317 S CA 1.784 59.915 58.200 -0.116 0.000 0.991 317 S CB -0.652 62.500 63.200 -0.081 0.000 0.823 317 S HN 0.785 nan 8.310 nan 0.000 0.469 318 H N -0.128 118.801 119.070 -0.234 0.000 2.372 318 H HA 0.127 4.683 4.556 -0.000 0.000 0.301 318 H C 2.137 177.371 175.328 -0.157 0.000 1.065 318 H CA 1.168 57.114 56.048 -0.170 0.000 1.364 318 H CB -0.044 29.619 29.762 -0.164 0.000 1.406 318 H HN 0.351 nan 8.280 nan 0.000 0.521 319 L N 0.497 121.566 121.223 -0.256 0.000 2.046 319 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 319 L C 2.598 179.386 176.870 -0.135 0.000 1.077 319 L CA 0.843 55.523 54.840 -0.265 0.000 0.747 319 L CB -0.285 41.550 42.059 -0.373 0.000 0.896 319 L HN 0.339 nan 8.230 nan 0.000 0.432 320 L N -0.434 120.720 121.223 -0.115 0.000 2.046 320 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 320 L C 2.657 179.521 176.870 -0.011 0.000 1.077 320 L CA 1.414 56.219 54.840 -0.059 0.000 0.747 320 L CB -0.370 41.616 42.059 -0.120 0.000 0.896 320 L HN 0.362 nan 8.230 nan 0.000 0.432 321 E N 0.091 120.292 120.200 0.001 0.000 2.051 321 E HA -0.260 4.089 4.350 -0.001 0.000 0.192 321 E C 2.341 178.970 176.600 0.048 0.000 0.991 321 E CA 1.301 57.724 56.400 0.039 0.000 0.799 321 E CB -0.035 29.714 29.700 0.082 0.000 0.748 321 E HN 0.408 nan 8.360 nan 0.000 0.449 322 M N 0.288 119.906 119.600 0.030 0.000 2.108 322 M HA -0.195 4.285 4.480 -0.001 0.000 0.261 322 M C 2.748 179.071 176.300 0.037 0.000 1.066 322 M CA 1.271 56.580 55.300 0.015 0.000 1.107 322 M CB -0.511 32.059 32.600 -0.049 0.000 1.356 322 M HN 0.403 nan 8.290 nan 0.000 0.406 323 C N 0.576 119.907 119.300 0.052 0.000 2.413 323 C HA -0.125 4.335 4.460 -0.001 0.000 0.278 323 C C 2.863 177.920 174.990 0.112 0.000 1.224 323 C CA 1.519 60.596 59.018 0.098 0.000 1.732 323 C CB -0.889 26.948 27.740 0.161 0.000 2.050 323 C HN 0.538 nan 8.230 nan 0.000 0.463 324 V N -0.281 119.714 119.914 0.136 0.000 2.515 324 V HA -0.053 4.067 4.120 -0.001 0.000 0.250 324 V C 2.122 178.261 176.094 0.076 0.000 1.058 324 V CA 2.571 64.952 62.300 0.134 0.000 1.064 324 V CB -1.246 30.648 31.823 0.117 0.000 0.675 324 V HN 0.550 nan 8.190 nan 0.000 0.461 325 S N 0.535 116.269 115.700 0.057 0.000 2.607 325 S HA 0.309 4.779 4.470 -0.001 0.000 0.224 325 S C 1.666 176.285 174.600 0.032 0.000 0.969 325 S CA 0.853 59.078 58.200 0.040 0.000 0.927 325 S CB -0.142 63.081 63.200 0.038 0.000 0.772 325 S HN 1.439 nan 8.310 nan 0.000 0.533 326 G N 1.935 110.756 108.800 0.035 0.000 2.153 326 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.252 326 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.252 326 G C 0.144 175.054 174.900 0.016 0.000 0.994 326 G CA 0.394 45.508 45.100 0.022 0.000 0.698 326 G HN 0.481 nan 8.290 nan 0.000 0.521 327 D N -0.812 119.601 120.400 0.021 0.000 2.328 327 D HA 0.294 4.933 4.640 -0.001 0.000 0.221 327 D C 0.482 176.790 176.300 0.014 0.000 1.072 327 D CA 0.269 54.277 54.000 0.013 0.000 0.850 327 D CB 0.620 41.429 40.800 0.016 0.000 0.922 327 D HN 0.391 nan 8.370 nan 0.000 0.516 328 L N 0.753 121.996 121.223 0.032 0.000 2.438 328 L HA 0.275 4.615 4.340 -0.001 0.000 0.270 328 L C -0.998 175.913 176.870 0.068 0.000 0.972 328 L CA -0.859 54.020 54.840 0.064 0.000 0.831 328 L CB 2.216 44.340 42.059 0.108 0.000 1.273 328 L HN -0.341 nan 8.230 nan 0.000 0.405 329 V N 3.926 123.855 119.914 0.026 0.000 2.470 329 V HA 0.151 4.271 4.120 -0.001 0.000 0.276 329 V C -0.067 176.049 176.094 0.037 0.000 1.040 329 V CA -0.204 62.099 62.300 0.005 0.000 1.008 329 V CB 0.808 32.593 31.823 -0.064 0.000 0.990 329 V HN 0.872 nan 8.190 nan 0.000 0.477 330 C N 4.741 124.088 119.300 0.079 0.000 2.376 330 C HA 0.369 4.829 4.460 -0.001 0.000 0.341 330 C C 0.558 175.571 174.990 0.038 0.000 1.106 330 C CA -0.871 58.229 59.018 0.136 0.000 1.631 330 C CB -1.018 26.847 27.740 0.208 0.000 1.649 330 C HN 0.936 nan 8.230 nan 0.000 0.456 331 E N 1.414 121.611 120.200 -0.005 0.000 2.344 331 E HA 0.358 4.707 4.350 -0.001 0.000 0.270 331 E C -0.601 175.968 176.600 -0.052 0.000 1.021 331 E CA 0.200 56.594 56.400 -0.010 0.000 0.887 331 E CB 0.638 30.344 29.700 0.011 0.000 0.997 331 E HN 0.446 nan 8.360 nan 0.000 0.429 332 V N 5.020 124.897 119.914 -0.062 0.000 2.417 332 V HA 0.223 4.343 4.120 -0.001 0.000 0.291 332 V C -0.498 175.562 176.094 -0.057 0.000 1.024 332 V CA -0.778 61.486 62.300 -0.060 0.000 0.861 332 V CB 1.733 33.494 31.823 -0.103 0.000 0.985 332 V HN 0.689 nan 8.190 nan 0.000 0.436 333 D N 4.312 124.706 120.400 -0.009 0.000 2.454 333 D HA 0.331 4.971 4.640 -0.001 0.000 0.225 333 D C 0.306 176.650 176.300 0.074 0.000 1.081 333 D CA -0.159 53.856 54.000 0.025 0.000 0.864 333 D CB 1.565 42.430 40.800 0.107 0.000 1.040 333 D HN 0.447 nan 8.370 nan 0.000 0.517 334 L N 2.451 123.650 121.223 -0.041 0.000 2.629 334 L HA 0.231 4.570 4.340 -0.001 0.000 0.230 334 L C 1.656 178.223 176.870 -0.505 0.000 1.151 334 L CA 0.302 55.111 54.840 -0.052 0.000 0.924 334 L CB 0.214 42.252 42.059 -0.036 0.000 1.137 334 L HN 0.726 nan 8.230 nan 0.000 0.457 335 G N -0.657 107.674 108.800 -0.782 0.000 2.159 335 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.256 335 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.256 335 G C 0.652 175.050 174.900 -0.837 0.000 0.977 335 G CA 0.399 44.550 45.100 -1.580 0.000 0.652 335 G HN 0.354 nan 8.290 nan 0.000 0.531 336 D N 0.021 120.142 120.400 -0.465 0.000 2.271 336 D HA -0.063 4.576 4.640 -0.001 0.000 0.207 336 D C 2.245 178.414 176.300 -0.218 0.000 0.983 336 D CA 1.216 55.048 54.000 -0.280 0.000 0.878 336 D CB 0.036 40.733 40.800 -0.172 0.000 0.920 336 D HN 0.586 nan 8.370 nan 0.000 0.479 337 L N 0.122 121.220 121.223 -0.208 0.000 2.857 337 L HA 0.122 4.462 4.340 -0.001 0.000 0.249 337 L C 1.027 177.847 176.870 -0.083 0.000 1.172 337 L CA -0.300 54.474 54.840 -0.109 0.000 0.980 337 L CB 0.414 42.446 42.059 -0.047 0.000 1.299 337 L HN -0.155 nan 8.230 nan 0.000 0.535 338 S N -0.596 114.965 115.700 -0.232 0.000 2.626 338 S HA 0.302 4.772 4.470 -0.001 0.000 0.257 338 S C -1.445 173.124 174.600 -0.052 0.000 1.288 338 S CA -0.810 57.294 58.200 -0.160 0.000 0.980 338 S CB 0.406 63.287 63.200 -0.532 0.000 0.975 338 S HN -0.097 nan 8.310 nan 0.000 0.577 339 P HA -0.018 nan 4.420 nan 0.000 0.214 339 P C 0.752 178.049 177.300 -0.005 0.000 1.162 339 P CA 1.234 64.353 63.100 0.031 0.000 0.879 339 P CB -0.063 31.678 31.700 0.069 0.000 0.786 340 E N -0.512 119.685 120.200 -0.006 0.000 2.437 340 E HA 0.294 4.644 4.350 -0.001 0.000 0.189 340 E C 0.967 177.529 176.600 -0.064 0.000 1.054 340 E CA 0.184 56.576 56.400 -0.012 0.000 0.874 340 E CB -0.161 29.555 29.700 0.027 0.000 1.011 340 E HN 0.180 nan 8.360 nan 0.000 0.474 341 G N 2.511 111.228 108.800 -0.137 0.000 2.642 341 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.231 341 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.231 341 G C -0.301 174.389 174.900 -0.349 0.000 1.338 341 G CA -0.369 44.606 45.100 -0.209 0.000 0.883 341 G HN 0.329 nan 8.290 nan 0.000 0.570 342 R N -0.528 119.791 120.500 -0.301 0.000 2.583 342 R HA 0.200 4.540 4.340 -0.001 0.000 0.274 342 R C -0.016 176.139 176.300 -0.241 0.000 0.998 342 R CA -0.033 55.855 56.100 -0.354 0.000 1.081 342 R CB -0.278 29.919 30.300 -0.173 0.000 0.940 342 R HN 0.311 nan 8.270 nan 0.000 0.413 343 F N 3.417 123.311 119.950 -0.093 0.000 2.556 343 F HA 0.121 4.647 4.527 -0.001 0.000 0.344 343 F C 0.406 176.176 175.800 -0.050 0.000 1.255 343 F CA 0.151 58.100 58.000 -0.083 0.000 1.091 343 F CB 0.264 39.203 39.000 -0.101 0.000 1.325 343 F HN 0.274 nan 8.300 nan 0.000 0.627 344 T N 1.919 116.540 114.554 0.112 0.000 2.792 344 T HA 0.696 5.045 4.350 -0.001 0.000 0.280 344 T C 0.170 174.888 174.700 0.031 0.000 0.990 344 T CA -0.421 61.707 62.100 0.047 0.000 0.960 344 T CB 1.366 70.241 68.868 0.013 0.000 0.939 344 T HN 0.969 nan 8.240 nan 0.000 0.439 345 G N 1.717 110.518 108.800 0.001 0.000 2.663 345 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.686 345 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.686 345 G C 0.454 175.340 174.900 -0.023 0.000 1.246 345 G CA -0.739 44.356 45.100 -0.009 0.000 0.795 345 G HN 0.710 nan 8.290 nan 0.000 0.627 346 L N 0.045 121.251 121.223 -0.027 0.000 2.079 346 L HA -0.101 4.239 4.340 -0.001 0.000 0.210 346 L C 2.795 179.653 176.870 -0.019 0.000 1.081 346 L CA 2.235 57.037 54.840 -0.063 0.000 0.752 346 L CB -0.242 41.806 42.059 -0.018 0.000 0.896 346 L HN 0.838 nan 8.230 nan 0.000 0.433 347 E N 0.377 120.627 120.200 0.084 0.000 2.209 347 E HA -0.214 4.136 4.350 -0.001 0.000 0.196 347 E C 2.161 178.888 176.600 0.211 0.000 0.993 347 E CA 1.429 57.957 56.400 0.214 0.000 0.819 347 E CB -0.077 29.706 29.700 0.138 0.000 0.745 347 E HN 0.487 nan 8.360 nan 0.000 0.477 348 S N -0.498 115.251 115.700 0.081 0.000 2.481 348 S HA -0.064 4.405 4.470 -0.001 0.000 0.231 348 S C 1.989 176.524 174.600 -0.109 0.000 0.996 348 S CA 0.657 58.893 58.200 0.059 0.000 0.942 348 S CB -0.514 62.756 63.200 0.117 0.000 0.768 348 S HN 0.350 nan 8.310 nan 0.000 0.520 349 I N 0.523 120.956 120.570 -0.228 0.000 2.264 349 I HA -0.187 3.983 4.170 -0.001 0.000 0.248 349 I C 2.039 177.890 176.117 -0.443 0.000 1.111 349 I CA 1.503 62.504 61.300 -0.499 0.000 1.382 349 I CB -0.543 36.992 38.000 -0.775 0.000 1.060 349 I HN 0.240 nan 8.210 nan 0.000 0.418 350 F N 1.039 120.929 119.950 -0.100 0.000 2.095 350 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 350 F C 2.697 178.447 175.800 -0.082 0.000 1.104 350 F CA 1.497 59.499 58.000 0.002 0.000 1.232 350 F CB -0.611 38.448 39.000 0.099 0.000 0.987 350 F HN -0.057 nan 8.300 nan 0.000 0.475 351 R N 0.083 120.635 120.500 0.086 0.000 2.115 351 R HA -0.019 4.320 4.340 -0.001 0.000 0.230 351 R C 2.405 178.618 176.300 -0.145 0.000 1.111 351 R CA 1.024 57.148 56.100 0.039 0.000 0.976 351 R CB -0.785 29.583 30.300 0.113 0.000 0.870 351 R HN 0.300 nan 8.270 nan 0.000 0.445 352 A N 1.059 123.564 122.820 -0.525 0.000 1.898 352 A HA -0.077 4.243 4.320 -0.001 0.000 0.216 352 A C 2.390 179.750 177.584 -0.372 0.000 1.181 352 A CA 1.120 52.594 52.037 -0.939 0.000 0.620 352 A CB -0.493 17.709 19.000 -1.330 0.000 0.819 352 A HN 0.083 nan 8.150 nan 0.000 0.442 353 V N 1.166 120.878 119.914 -0.336 0.000 2.287 353 V HA -0.297 3.823 4.120 -0.001 0.000 0.248 353 V C 2.340 178.482 176.094 0.080 0.000 1.053 353 V CA 2.233 64.425 62.300 -0.179 0.000 1.027 353 V CB -1.017 30.512 31.823 -0.490 0.000 0.646 353 V HN 0.547 nan 8.190 nan 0.000 0.447 354 N N -0.787 117.962 118.700 0.080 0.000 2.120 354 N HA -0.199 4.540 4.740 -0.001 0.000 0.188 354 N C 1.743 177.377 175.510 0.207 0.000 1.024 354 N CA 1.639 54.791 53.050 0.170 0.000 0.852 354 N CB -0.512 38.068 38.487 0.155 0.000 1.003 354 N HN 0.612 nan 8.380 nan 0.000 0.424 355 Y N 1.427 121.751 120.300 0.040 0.000 2.128 355 Y HA -0.159 4.390 4.550 -0.001 0.000 0.284 355 Y C 2.597 178.515 175.900 0.029 0.000 1.154 355 Y CA 1.612 59.751 58.100 0.065 0.000 1.149 355 Y CB -0.384 38.151 38.460 0.125 0.000 0.976 355 Y HN 0.019 nan 8.280 nan 0.000 0.505 356 M N -1.452 118.185 119.600 0.062 0.000 2.065 356 M HA -0.305 4.174 4.480 -0.001 0.000 0.259 356 M C 1.649 177.821 176.300 -0.213 0.000 1.069 356 M CA 2.068 57.293 55.300 -0.125 0.000 1.110 356 M CB -0.523 31.973 32.600 -0.173 0.000 1.328 356 M HN 0.336 nan 8.290 nan 0.000 0.405 357 Y N -0.074 120.229 120.300 0.005 0.000 2.574 357 Y HA -0.047 4.503 4.550 -0.000 0.000 0.294 357 Y C 1.948 177.852 175.900 0.006 0.000 1.142 357 Y CA 0.914 59.025 58.100 0.019 0.000 1.314 357 Y CB -0.386 38.102 38.460 0.047 0.000 0.991 357 Y HN 0.326 nan 8.280 nan 0.000 0.555 358 M N -1.180 118.462 119.600 0.070 0.000 2.561 358 M HA 0.218 4.697 4.480 -0.001 0.000 0.238 358 M C 1.479 177.737 176.300 -0.070 0.000 1.131 358 M CA 0.924 56.231 55.300 0.013 0.000 1.046 358 M CB -0.097 32.507 32.600 0.007 0.000 1.532 358 M HN 0.375 nan 8.290 nan 0.000 0.497 359 G N 1.617 110.343 108.800 -0.124 0.000 2.176 359 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.252 359 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.252 359 G C 0.761 175.518 174.900 -0.237 0.000 1.024 359 G CA 0.164 45.176 45.100 -0.145 0.000 0.755 359 G HN 0.380 nan 8.290 nan 0.000 0.507 360 K N 0.200 120.333 120.400 -0.446 0.000 2.361 360 K HA 0.045 4.365 4.320 -0.001 0.000 0.194 360 K C 1.225 177.466 176.600 -0.598 0.000 1.032 360 K CA 0.287 56.213 56.287 -0.602 0.000 1.048 360 K CB 0.138 32.106 32.500 -0.886 0.000 0.842 360 K HN 0.773 nan 8.250 nan 0.000 0.526 361 N N 1.184 119.598 118.700 -0.477 0.000 2.525 361 N HA 0.032 4.771 4.740 -0.001 0.000 0.271 361 N C -0.759 174.667 175.510 -0.139 0.000 1.194 361 N CA 0.185 53.161 53.050 -0.124 0.000 0.964 361 N CB 0.916 39.425 38.487 0.037 0.000 1.126 361 N HN -0.305 nan 8.380 nan 0.000 0.452 362 T N 0.589 115.052 114.554 -0.151 0.000 2.815 362 T HA 0.629 4.979 4.350 -0.001 0.000 0.289 362 T C 0.507 174.975 174.700 -0.386 0.000 1.000 362 T CA 0.279 62.166 62.100 -0.355 0.000 0.958 362 T CB 0.686 69.266 68.868 -0.481 0.000 0.944 362 T HN 0.952 nan 8.240 nan 0.000 0.442 363 G N 3.166 111.744 108.800 -0.370 0.000 2.632 363 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.224 363 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.224 363 G C -0.549 174.306 174.900 -0.076 0.000 1.341 363 G CA -0.550 44.419 45.100 -0.218 0.000 0.880 363 G HN 0.843 nan 8.290 nan 0.000 0.566 364 K N 0.292 120.680 120.400 -0.021 0.000 2.312 364 K HA 0.572 4.892 4.320 -0.001 0.000 0.287 364 K C 0.648 177.286 176.600 0.064 0.000 1.062 364 K CA -0.435 55.879 56.287 0.046 0.000 0.934 364 K CB 0.206 32.760 32.500 0.090 0.000 1.027 364 K HN 0.481 nan 8.250 nan 0.000 0.478 365 I N 5.166 125.790 120.570 0.089 0.000 2.517 365 I HA 0.070 4.239 4.170 -0.001 0.000 0.285 365 I C -0.470 175.709 176.117 0.104 0.000 1.106 365 I CA -0.246 61.131 61.300 0.127 0.000 1.402 365 I CB 0.533 38.588 38.000 0.091 0.000 1.399 365 I HN 0.267 nan 8.210 nan 0.000 0.535 366 V N 7.130 127.135 119.914 0.152 0.000 2.789 366 V HA 0.457 4.577 4.120 -0.001 0.000 0.311 366 V C -0.246 175.981 176.094 0.222 0.000 1.073 366 V CA -0.736 61.652 62.300 0.147 0.000 0.921 366 V CB 2.390 34.267 31.823 0.091 0.000 1.009 366 V HN 0.349 nan 8.190 nan 0.000 0.426 367 V N 3.215 123.241 119.914 0.186 0.000 2.495 367 V HA 0.484 4.603 4.120 -0.001 0.000 0.298 367 V C -0.139 176.075 176.094 0.201 0.000 1.031 367 V CA -0.573 61.824 62.300 0.162 0.000 0.871 367 V CB 1.852 33.654 31.823 -0.033 0.000 0.988 367 V HN 1.054 nan 8.190 nan 0.000 0.432 368 E N 5.687 125.988 120.200 0.167 0.000 2.191 368 E HA 0.596 4.945 4.350 -0.001 0.000 0.278 368 E C -1.410 175.120 176.600 -0.116 0.000 0.972 368 E CA -0.717 55.672 56.400 -0.017 0.000 0.804 368 E CB 1.615 31.322 29.700 0.011 0.000 1.110 368 E HN 0.621 nan 8.360 nan 0.000 0.394 369 L N 4.968 126.055 121.223 -0.227 0.000 2.297 369 L HA 0.403 4.742 4.340 -0.001 0.000 0.277 369 L C -2.225 174.523 176.870 -0.203 0.000 1.040 369 L CA -2.256 52.481 54.840 -0.170 0.000 0.867 369 L CB 0.920 42.890 42.059 -0.148 0.000 1.244 369 L HN 0.468 nan 8.230 nan 0.000 0.433 370 P HA 0.295 nan 4.420 nan 0.000 0.276 370 P C -0.249 176.993 177.300 -0.098 0.000 1.230 370 P CA 0.265 63.290 63.100 -0.125 0.000 0.776 370 P CB 0.605 32.260 31.700 -0.076 0.000 0.888 371 H N 0.000 119.014 119.070 -0.093 0.000 2.539 371 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 371 H CA 0.000 56.011 56.048 -0.062 0.000 1.023 371 H CB 0.000 29.712 29.762 -0.084 0.000 1.292 371 H HN 0.000 nan 8.280 nan 0.000 0.496