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 3mz2_1_A DATA FIRST_RESID 32 DATA SEQUENCE GXNTLQISNV DDLISFYQYA DDRIPLISGH RGGRGKGYPE NSXETFENTL DATA SEQUENCE SYTPATFEID PRLTKDSVIV LFHDDTLERT SNGTGKVSDY TWEELQNFRL DATA SEQUENCE KDPEGNITNY RIPTLEEAIR WARGKTILIL DKKDVPXERT AQLITDXQAE DATA SEQUENCE PYVXITVHDG ASARFFYEKN PNFXFEAFVK TKEAVQDYED NGIPWSHIXA DATA SEQUENCE YVGPKITPEV REVIDXLHER GVXCXISTAP SDDKLSTPES RAEAYRXIIR DATA SEQUENCE QGVDIIESDR PIEVAEAISS LIPVSSSKGK FFSTL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 32 G C 0.000 174.906 174.900 0.009 0.000 0.946 32 G CA 0.000 45.102 45.100 0.003 0.000 0.502 35 T N -1.096 113.482 114.554 0.039 0.000 2.916 35 T HA 0.718 5.067 4.350 -0.001 0.000 0.292 35 T C -0.194 174.457 174.700 -0.081 0.000 1.055 35 T CA -0.761 61.314 62.100 -0.042 0.000 1.009 35 T CB 1.507 70.319 68.868 -0.093 0.000 1.118 35 T HN 0.257 nan 8.240 nan 0.000 0.497 36 L N 1.765 122.863 121.223 -0.208 0.000 2.343 36 L HA 0.481 4.820 4.340 -0.001 0.000 0.275 36 L C 0.255 176.952 176.870 -0.287 0.000 1.056 36 L CA -0.981 53.635 54.840 -0.373 0.000 0.804 36 L CB 1.167 42.875 42.059 -0.585 0.000 1.203 36 L HN 0.561 nan 8.230 nan 0.000 0.440 37 Q N 4.695 124.352 119.800 -0.237 0.000 2.571 37 Q HA 0.503 4.842 4.340 -0.001 0.000 0.243 37 Q C -0.917 175.050 176.000 -0.054 0.000 1.055 37 Q CA 0.081 55.806 55.803 -0.129 0.000 0.815 37 Q CB 1.759 30.447 28.738 -0.084 0.000 1.151 37 Q HN 0.541 nan 8.270 nan 0.000 0.519 38 I N 1.322 121.817 120.570 -0.124 0.000 2.493 38 I HA 0.103 4.272 4.170 -0.001 0.000 0.279 38 I C 0.989 177.069 176.117 -0.062 0.000 1.045 38 I CA -0.185 61.059 61.300 -0.092 0.000 1.106 38 I CB 1.710 39.554 38.000 -0.261 0.000 1.216 38 I HN 0.340 nan 8.210 nan 0.000 0.459 39 S N 3.301 118.992 115.700 -0.015 0.000 2.503 39 S HA 0.176 4.645 4.470 -0.001 0.000 0.217 39 S C 0.391 174.996 174.600 0.009 0.000 0.999 39 S CA 0.092 58.281 58.200 -0.019 0.000 0.914 39 S CB -0.315 62.875 63.200 -0.017 0.000 0.782 39 S HN 0.781 nan 8.310 nan 0.000 0.520 40 N N -1.305 117.408 118.700 0.022 0.000 3.179 40 N HA 0.293 5.032 4.740 -0.001 0.000 0.250 40 N C 0.174 175.699 175.510 0.024 0.000 1.507 40 N CA -0.562 52.507 53.050 0.031 0.000 0.883 40 N CB 0.641 39.144 38.487 0.026 0.000 1.435 40 N HN -0.185 nan 8.380 nan 0.000 0.532 41 V N 0.171 120.096 119.914 0.019 0.000 2.407 41 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 41 V C 1.126 177.218 176.094 -0.003 0.000 1.055 41 V CA 2.137 64.439 62.300 0.002 0.000 1.049 41 V CB -0.805 31.021 31.823 0.004 0.000 0.662 41 V HN 0.672 nan 8.190 nan 0.000 0.455 42 D N 0.057 120.469 120.400 0.021 0.000 2.149 42 D HA -0.166 4.473 4.640 -0.001 0.000 0.198 42 D C 1.892 178.227 176.300 0.058 0.000 0.990 42 D CA 1.383 55.405 54.000 0.036 0.000 0.839 42 D CB -0.322 40.507 40.800 0.049 0.000 0.948 42 D HN 0.413 nan 8.370 nan 0.000 0.460 43 D N -0.083 120.359 120.400 0.071 0.000 2.144 43 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 43 D C 2.093 178.387 176.300 -0.010 0.000 0.978 43 D CA 0.215 54.296 54.000 0.135 0.000 0.833 43 D CB -0.190 40.703 40.800 0.155 0.000 0.961 43 D HN 0.141 nan 8.370 nan 0.000 0.470 44 L N 0.533 121.732 121.223 -0.039 0.000 2.072 44 L HA -0.016 4.324 4.340 -0.001 0.000 0.205 44 L C 2.056 178.936 176.870 0.016 0.000 1.079 44 L CA 1.224 56.030 54.840 -0.057 0.000 0.752 44 L CB -0.403 41.649 42.059 -0.012 0.000 0.906 44 L HN -0.034 nan 8.230 nan 0.000 0.436 45 I N -1.076 119.491 120.570 -0.004 0.000 2.226 45 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 45 I C 2.390 178.528 176.117 0.034 0.000 1.100 45 I CA 1.404 62.706 61.300 0.004 0.000 1.374 45 I CB -0.417 37.545 38.000 -0.064 0.000 1.057 45 I HN 0.211 nan 8.210 nan 0.000 0.413 46 S N 0.621 116.338 115.700 0.028 0.000 2.356 46 S HA -0.216 4.253 4.470 -0.001 0.000 0.223 46 S C 1.897 176.430 174.600 -0.112 0.000 1.032 46 S CA 1.421 59.657 58.200 0.060 0.000 1.005 46 S CB -0.522 62.823 63.200 0.241 0.000 0.867 46 S HN 0.415 nan 8.310 nan 0.000 0.449 47 F N 1.229 120.781 119.950 -0.663 0.000 2.120 47 F HA -0.186 4.340 4.527 -0.002 0.000 0.300 47 F C 1.560 176.982 175.800 -0.630 0.000 1.095 47 F CA 1.394 58.715 58.000 -1.131 0.000 1.249 47 F CB -0.326 37.856 39.000 -1.363 0.000 0.995 47 F HN 0.199 nan 8.300 nan 0.000 0.480 48 Y N 0.249 120.436 120.300 -0.189 0.000 2.461 48 Y HA 0.193 4.742 4.550 -0.001 0.000 0.277 48 Y C 0.592 176.455 175.900 -0.062 0.000 1.182 48 Y CA -0.319 57.696 58.100 -0.142 0.000 1.276 48 Y CB -0.650 37.803 38.460 -0.011 0.000 1.087 48 Y HN -0.048 nan 8.280 nan 0.000 0.519 49 Q N 0.712 120.541 119.800 0.049 0.000 2.296 49 Q HA -0.027 4.312 4.340 -0.001 0.000 0.263 49 Q C -0.552 175.474 176.000 0.042 0.000 1.026 49 Q CA -0.401 55.449 55.803 0.079 0.000 0.912 49 Q CB 0.439 29.217 28.738 0.066 0.000 1.198 49 Q HN 0.400 nan 8.270 nan 0.000 0.407 50 Y N 2.133 122.423 120.300 -0.016 0.000 2.811 50 Y HA 0.092 4.641 4.550 -0.001 0.000 0.334 50 Y C -0.484 175.367 175.900 -0.082 0.000 1.247 50 Y CA 0.258 58.313 58.100 -0.075 0.000 1.526 50 Y CB 0.424 38.828 38.460 -0.093 0.000 1.284 50 Y HN 0.615 nan 8.280 nan 0.000 0.586 51 A N 4.526 126.792 122.820 -0.924 0.000 2.498 51 A HA 0.366 4.685 4.320 -0.001 0.000 0.298 51 A C 0.356 177.339 177.584 -1.002 0.000 1.075 51 A CA -0.314 51.295 52.037 -0.713 0.000 0.714 51 A CB 0.762 19.565 19.000 -0.328 0.000 1.299 51 A HN 0.791 nan 8.150 nan 0.000 0.407 52 D N 0.855 120.919 120.400 -0.560 0.000 2.133 52 D HA -0.216 4.423 4.640 -0.001 0.000 0.195 52 D C 0.652 176.796 176.300 -0.260 0.000 0.997 52 D CA 1.934 55.736 54.000 -0.331 0.000 0.840 52 D CB -0.206 40.517 40.800 -0.129 0.000 0.947 52 D HN 0.579 nan 8.370 nan 0.000 0.452 53 D N 0.189 120.456 120.400 -0.221 0.000 2.370 53 D HA -0.030 4.609 4.640 -0.001 0.000 0.230 53 D C 0.113 176.323 176.300 -0.149 0.000 1.143 53 D CA -0.527 53.385 54.000 -0.146 0.000 0.834 53 D CB -0.615 40.126 40.800 -0.098 0.000 0.944 53 D HN 0.285 nan 8.370 nan 0.000 0.504 54 R N 0.208 120.572 120.500 -0.226 0.000 2.758 54 R HA 0.178 4.517 4.340 -0.001 0.000 0.263 54 R C 0.105 176.339 176.300 -0.109 0.000 1.010 54 R CA -0.084 55.905 56.100 -0.185 0.000 1.114 54 R CB 0.005 30.150 30.300 -0.258 0.000 0.985 54 R HN 0.064 nan 8.270 nan 0.000 0.439 55 I N 3.291 123.816 120.570 -0.075 0.000 2.395 55 I HA 0.238 4.407 4.170 -0.001 0.000 0.289 55 I C -1.855 174.234 176.117 -0.046 0.000 1.023 55 I CA -2.584 58.673 61.300 -0.073 0.000 1.350 55 I CB 1.484 39.419 38.000 -0.108 0.000 1.409 55 I HN 0.492 nan 8.210 nan 0.000 0.507 56 P HA 0.118 nan 4.420 nan 0.000 0.265 56 P C -0.860 176.450 177.300 0.017 0.000 1.193 56 P CA 0.242 63.340 63.100 -0.004 0.000 0.765 56 P CB 0.442 32.139 31.700 -0.005 0.000 0.823 57 L N 3.800 125.051 121.223 0.047 0.000 2.334 57 L HA 0.578 4.917 4.340 -0.001 0.000 0.272 57 L C 0.237 177.146 176.870 0.064 0.000 1.020 57 L CA -0.857 54.038 54.840 0.091 0.000 0.812 57 L CB 1.254 43.379 42.059 0.110 0.000 1.264 57 L HN 0.216 nan 8.230 nan 0.000 0.439 58 I N 0.812 121.417 120.570 0.059 0.000 2.545 58 I HA 0.338 4.507 4.170 -0.001 0.000 0.292 58 I C -0.447 175.656 176.117 -0.023 0.000 1.040 58 I CA -0.281 61.020 61.300 0.002 0.000 1.068 58 I CB 2.213 40.197 38.000 -0.026 0.000 1.251 58 I HN 0.448 nan 8.210 nan 0.000 0.424 59 S N 3.262 118.946 115.700 -0.027 0.000 2.532 59 S HA 0.653 5.122 4.470 -0.001 0.000 0.299 59 S C -0.191 174.399 174.600 -0.017 0.000 1.105 59 S CA -0.564 57.601 58.200 -0.058 0.000 1.018 59 S CB 1.516 64.722 63.200 0.010 0.000 1.021 59 S HN 0.796 nan 8.310 nan 0.000 0.483 60 G N 3.581 112.364 108.800 -0.027 0.000 2.394 60 G HA2 0.208 4.167 3.960 -0.001 0.000 0.298 60 G HA3 0.208 4.167 3.960 -0.001 0.000 0.298 60 G C -0.068 174.976 174.900 0.241 0.000 1.087 60 G CA -0.183 45.029 45.100 0.187 0.000 1.035 60 G HN 0.870 nan 8.290 nan 0.000 0.420 61 H N 3.052 122.181 119.070 0.097 0.000 3.046 61 H HA 0.006 4.561 4.556 -0.001 0.000 0.303 61 H C 0.862 176.255 175.328 0.109 0.000 1.002 61 H CA 0.288 56.382 56.048 0.077 0.000 1.460 61 H CB 0.268 30.050 29.762 0.033 0.000 1.493 61 H HN 0.744 nan 8.280 nan 0.000 0.559 62 R N 3.068 123.415 120.500 -0.253 0.000 3.627 62 R HA -0.239 4.101 4.340 -0.001 0.000 0.281 62 R C 1.064 177.433 176.300 0.115 0.000 1.140 62 R CA 0.715 56.730 56.100 -0.142 0.000 0.761 62 R CB -1.893 28.232 30.300 -0.291 0.000 1.181 62 R HN 1.084 nan 8.270 nan 0.000 0.472 63 G N -1.629 107.339 108.800 0.279 0.000 2.195 63 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.246 63 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.246 63 G C 0.640 175.809 174.900 0.448 0.000 0.984 63 G CA 0.195 45.601 45.100 0.510 0.000 0.633 63 G HN 1.465 nan 8.290 nan 0.000 0.525 64 G N -0.781 108.198 108.800 0.297 0.000 2.787 64 G HA2 0.372 4.331 3.960 -0.001 0.000 0.685 64 G HA3 0.372 4.331 3.960 -0.001 0.000 0.685 64 G C -0.292 174.696 174.900 0.147 0.000 1.437 64 G CA 0.709 45.940 45.100 0.219 0.000 0.872 64 G HN 2.265 nan 8.290 nan 0.000 0.566 65 R N 0.194 120.764 120.500 0.117 0.000 2.733 65 R HA 0.885 5.224 4.340 -0.001 0.000 0.272 65 R C 0.099 176.466 176.300 0.112 0.000 1.029 65 R CA -0.427 55.740 56.100 0.111 0.000 0.888 65 R CB 1.324 31.672 30.300 0.081 0.000 1.251 65 R HN 2.492 nan 8.270 nan 0.000 0.464 66 G N -0.012 108.876 108.800 0.148 0.000 2.345 66 G HA2 0.257 4.216 3.960 -0.001 0.000 0.296 66 G HA3 0.257 4.216 3.960 -0.001 0.000 0.296 66 G C -1.805 173.187 174.900 0.153 0.000 1.343 66 G CA -0.737 44.450 45.100 0.144 0.000 0.820 66 G HN 0.409 nan 8.290 nan 0.000 0.513 67 K N -0.270 120.201 120.400 0.119 0.000 2.453 67 K HA 0.445 4.764 4.320 -0.001 0.000 0.280 67 K C 1.559 178.170 176.600 0.019 0.000 1.045 67 K CA 1.552 57.876 56.287 0.062 0.000 1.059 67 K CB 0.072 32.602 32.500 0.048 0.000 0.901 67 K HN 2.660 nan 8.250 nan 0.000 0.475 68 G N 3.236 111.974 108.800 -0.103 0.000 2.184 68 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.264 68 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.264 68 G C -0.235 174.353 174.900 -0.520 0.000 0.975 68 G CA 0.751 45.654 45.100 -0.329 0.000 0.642 68 G HN 0.751 nan 8.290 nan 0.000 0.536 69 Y N 0.627 120.983 120.300 0.094 0.000 2.594 69 Y HA 0.477 5.026 4.550 -0.001 0.000 0.338 69 Y C -2.318 173.605 175.900 0.037 0.000 1.019 69 Y CA -2.596 55.556 58.100 0.086 0.000 1.306 69 Y CB 1.811 40.300 38.460 0.048 0.000 1.094 69 Y HN -0.015 nan 8.280 nan 0.000 0.534 70 P HA 0.054 nan 4.420 nan 0.000 0.272 70 P C -0.081 177.224 177.300 0.009 0.000 1.223 70 P CA -0.284 62.851 63.100 0.058 0.000 0.784 70 P CB 0.856 32.590 31.700 0.056 0.000 0.923 71 E N 1.634 121.825 120.200 -0.014 0.000 2.508 71 E HA -0.096 4.253 4.350 -0.001 0.000 0.266 71 E C 0.268 176.827 176.600 -0.068 0.000 1.010 71 E CA 0.375 56.752 56.400 -0.037 0.000 0.955 71 E CB -0.365 29.281 29.700 -0.090 0.000 0.946 71 E HN 0.407 nan 8.360 nan 0.000 0.454 72 N N 1.011 119.699 118.700 -0.021 0.000 2.714 72 N HA -0.194 4.545 4.740 -0.001 0.000 0.252 72 N C -1.007 174.386 175.510 -0.195 0.000 1.014 72 N CA 1.134 54.190 53.050 0.011 0.000 0.735 72 N CB -0.828 37.690 38.487 0.052 0.000 0.924 72 N HN 0.381 nan 8.380 nan 0.000 0.540 76 T N 0.043 114.371 114.554 -0.377 0.000 2.821 76 T HA -0.076 4.274 4.350 -0.001 0.000 0.267 76 T C 1.265 175.812 174.700 -0.255 0.000 1.046 76 T CA 1.587 63.545 62.100 -0.237 0.000 1.139 76 T CB -0.252 68.542 68.868 -0.123 0.000 0.871 76 T HN 0.032 nan 8.240 nan 0.000 0.454 77 F N 1.754 121.390 119.950 -0.524 0.000 2.069 77 F HA 0.034 4.560 4.527 -0.002 0.000 0.298 77 F C 2.425 178.026 175.800 -0.331 0.000 1.113 77 F CA 0.896 58.370 58.000 -0.876 0.000 1.214 77 F CB -1.316 36.905 39.000 -1.298 0.000 0.978 77 F HN 0.330 nan 8.300 nan 0.000 0.474 78 E N 0.011 120.121 120.200 -0.150 0.000 2.051 78 E HA -0.252 4.097 4.350 -0.001 0.000 0.192 78 E C 1.978 178.626 176.600 0.080 0.000 0.991 78 E CA 1.370 57.819 56.400 0.082 0.000 0.799 78 E CB -0.398 29.279 29.700 -0.039 0.000 0.748 78 E HN 0.318 nan 8.360 nan 0.000 0.449 79 N N 0.136 118.792 118.700 -0.073 0.000 2.069 79 N HA -0.154 4.585 4.740 -0.001 0.000 0.191 79 N C 1.686 177.253 175.510 0.094 0.000 1.031 79 N CA 2.035 55.008 53.050 -0.128 0.000 0.852 79 N CB -0.208 37.851 38.487 -0.714 0.000 1.018 79 N HN -0.003 nan 8.380 nan 0.000 0.423 80 T N 0.893 115.526 114.554 0.132 0.000 2.684 80 T HA -0.087 4.262 4.350 -0.001 0.000 0.267 80 T C 1.816 176.728 174.700 0.353 0.000 1.036 80 T CA 1.167 63.441 62.100 0.289 0.000 1.148 80 T CB -0.376 68.763 68.868 0.452 0.000 0.863 80 T HN 0.202 nan 8.240 nan 0.000 0.436 81 L N 1.772 123.231 121.223 0.393 0.000 2.261 81 L HA -0.110 4.229 4.340 -0.001 0.000 0.216 81 L C 2.830 179.812 176.870 0.186 0.000 1.114 81 L CA 1.312 56.339 54.840 0.313 0.000 0.777 81 L CB -0.855 41.422 42.059 0.363 0.000 0.910 81 L HN 0.419 nan 8.230 nan 0.000 0.440 82 S N -1.146 114.633 115.700 0.131 0.000 2.447 82 S HA -0.168 4.302 4.470 -0.001 0.000 0.233 82 S C 1.654 176.156 174.600 -0.163 0.000 1.006 82 S CA 0.818 58.989 58.200 -0.047 0.000 0.957 82 S CB -0.380 62.726 63.200 -0.157 0.000 0.773 82 S HN 0.475 nan 8.310 nan 0.000 0.507 83 Y N 0.998 121.329 120.300 0.052 0.000 2.522 83 Y HA 0.414 4.963 4.550 -0.002 0.000 0.277 83 Y C 1.335 177.261 175.900 0.043 0.000 1.104 83 Y CA 0.376 58.500 58.100 0.039 0.000 1.260 83 Y CB 0.401 38.877 38.460 0.028 0.000 1.151 83 Y HN 0.329 nan 8.280 nan 0.000 0.539 84 T N 1.040 115.726 114.554 0.220 0.000 2.932 84 T HA 0.332 4.681 4.350 -0.001 0.000 0.318 84 T C -3.117 171.671 174.700 0.147 0.000 1.265 84 T CA -2.214 59.974 62.100 0.148 0.000 1.036 84 T CB 1.524 70.460 68.868 0.113 0.000 1.209 84 T HN -0.328 nan 8.240 nan 0.000 0.484 85 P HA 0.527 nan 4.420 nan 0.000 0.268 85 P C -1.301 176.059 177.300 0.100 0.000 1.205 85 P CA -0.170 63.039 63.100 0.182 0.000 0.771 85 P CB 0.767 32.704 31.700 0.394 0.000 0.858 86 A N 1.847 124.649 122.820 -0.030 0.000 2.608 86 A HA 0.685 5.004 4.320 -0.001 0.000 0.292 86 A C -0.305 177.009 177.584 -0.450 0.000 1.066 86 A CA -0.486 51.413 52.037 -0.229 0.000 0.676 86 A CB 0.898 19.681 19.000 -0.362 0.000 1.277 86 A HN 0.561 nan 8.150 nan 0.000 0.413 87 T N -1.498 112.801 114.554 -0.425 0.000 2.912 87 T HA 0.812 5.161 4.350 -0.001 0.000 0.280 87 T C -0.751 173.518 174.700 -0.719 0.000 0.989 87 T CA -0.364 61.489 62.100 -0.411 0.000 0.995 87 T CB 0.704 69.527 68.868 -0.075 0.000 1.077 87 T HN 0.515 nan 8.240 nan 0.000 0.531 88 F N 0.306 120.241 119.950 -0.024 0.000 2.536 88 F HA 0.436 4.962 4.527 -0.001 0.000 0.322 88 F C 0.240 175.995 175.800 -0.076 0.000 1.144 88 F CA -1.093 56.853 58.000 -0.090 0.000 0.924 88 F CB 1.933 40.725 39.000 -0.346 0.000 1.181 88 F HN 0.621 nan 8.300 nan 0.000 0.438 89 E N 5.766 126.041 120.200 0.125 0.000 2.200 89 E HA 0.498 4.847 4.350 -0.001 0.000 0.283 89 E C -0.968 175.673 176.600 0.068 0.000 1.015 89 E CA -0.193 56.251 56.400 0.074 0.000 0.819 89 E CB 1.063 30.804 29.700 0.069 0.000 1.081 89 E HN 0.763 nan 8.360 nan 0.000 0.397 90 I N 0.343 120.948 120.570 0.058 0.000 3.145 90 I HA 0.515 4.684 4.170 -0.001 0.000 0.313 90 I C -0.803 175.360 176.117 0.077 0.000 1.122 90 I CA -0.996 60.355 61.300 0.084 0.000 0.987 90 I CB 2.452 40.513 38.000 0.102 0.000 1.236 90 I HN 0.125 nan 8.210 nan 0.000 0.453 91 D N 3.761 124.221 120.400 0.100 0.000 2.458 91 D HA 0.349 4.988 4.640 -0.001 0.000 0.258 91 D C -2.613 173.750 176.300 0.105 0.000 1.134 91 D CA -0.911 53.145 54.000 0.093 0.000 0.915 91 D CB 1.406 42.268 40.800 0.104 0.000 1.028 91 D HN 0.322 nan 8.370 nan 0.000 0.508 92 P HA 0.216 nan 4.420 nan 0.000 0.276 92 P C -0.155 177.198 177.300 0.088 0.000 1.235 92 P CA -0.254 62.902 63.100 0.094 0.000 0.772 92 P CB 0.963 32.705 31.700 0.070 0.000 0.871 93 R N 1.852 122.418 120.500 0.109 0.000 2.752 93 R HA 0.672 5.011 4.340 -0.001 0.000 0.271 93 R C -1.416 174.945 176.300 0.101 0.000 1.026 93 R CA -1.103 55.055 56.100 0.097 0.000 0.901 93 R CB 0.754 31.118 30.300 0.107 0.000 1.243 93 R HN 0.171 nan 8.270 nan 0.000 0.463 94 L N 1.528 122.801 121.223 0.084 0.000 2.322 94 L HA 0.474 4.813 4.340 -0.001 0.000 0.279 94 L C 0.583 177.506 176.870 0.089 0.000 1.036 94 L CA -0.822 54.066 54.840 0.081 0.000 0.807 94 L CB 1.984 44.080 42.059 0.061 0.000 1.226 94 L HN 0.941 nan 8.230 nan 0.000 0.433 95 T N -1.756 112.862 114.554 0.106 0.000 2.810 95 T HA 0.158 4.507 4.350 -0.001 0.000 0.277 95 T C 0.953 175.708 174.700 0.093 0.000 0.973 95 T CA -0.613 61.560 62.100 0.121 0.000 0.949 95 T CB 1.176 70.149 68.868 0.174 0.000 1.075 95 T HN 0.619 nan 8.240 nan 0.000 0.537 96 K N 0.238 120.693 120.400 0.093 0.000 2.147 96 K HA -0.127 4.192 4.320 -0.001 0.000 0.205 96 K C 1.002 177.638 176.600 0.060 0.000 1.049 96 K CA 1.655 57.976 56.287 0.056 0.000 0.936 96 K CB -0.266 32.255 32.500 0.036 0.000 0.722 96 K HN 0.783 nan 8.250 nan 0.000 0.446 97 D N -0.785 119.667 120.400 0.087 0.000 2.395 97 D HA 0.006 4.645 4.640 -0.001 0.000 0.226 97 D C -0.037 176.304 176.300 0.068 0.000 1.146 97 D CA 0.069 54.115 54.000 0.077 0.000 0.830 97 D CB 0.494 41.350 40.800 0.093 0.000 0.958 97 D HN 0.042 nan 8.370 nan 0.000 0.501 98 S N -1.203 114.537 115.700 0.067 0.000 3.490 98 S HA -0.172 4.297 4.470 -0.001 0.000 0.301 98 S C 0.062 174.694 174.600 0.054 0.000 1.233 98 S CA 0.378 58.611 58.200 0.055 0.000 0.914 98 S CB -1.829 61.394 63.200 0.039 0.000 1.047 98 S HN 0.303 nan 8.310 nan 0.000 0.602 99 V N 2.400 122.358 119.914 0.073 0.000 2.583 99 V HA 0.352 4.471 4.120 -0.001 0.000 0.287 99 V C 0.787 176.932 176.094 0.085 0.000 1.051 99 V CA -0.126 62.210 62.300 0.060 0.000 1.010 99 V CB 1.298 33.166 31.823 0.076 0.000 0.988 99 V HN 0.439 nan 8.190 nan 0.000 0.478 100 I N 5.990 126.599 120.570 0.065 0.000 2.337 100 I HA 0.335 4.504 4.170 -0.001 0.000 0.291 100 I C 0.139 176.326 176.117 0.116 0.000 1.046 100 I CA -0.051 61.300 61.300 0.086 0.000 1.324 100 I CB 0.977 39.018 38.000 0.069 0.000 1.409 100 I HN 0.540 nan 8.210 nan 0.000 0.494 101 V N 5.134 125.139 119.914 0.152 0.000 3.103 101 V HA 0.602 4.721 4.120 -0.001 0.000 0.318 101 V C -0.418 175.792 176.094 0.195 0.000 1.114 101 V CA -1.062 61.352 62.300 0.191 0.000 1.020 101 V CB 2.060 34.017 31.823 0.223 0.000 1.085 101 V HN 0.482 nan 8.190 nan 0.000 0.446 102 L N 2.544 123.898 121.223 0.219 0.000 2.265 102 L HA 0.684 5.023 4.340 -0.001 0.000 0.289 102 L C -0.987 176.066 176.870 0.305 0.000 1.033 102 L CA 0.010 54.984 54.840 0.223 0.000 0.814 102 L CB 1.000 43.188 42.059 0.215 0.000 1.203 102 L HN 0.753 nan 8.230 nan 0.000 0.423 103 F N 2.301 122.306 119.950 0.093 0.000 2.688 103 F HA 0.161 4.688 4.527 -0.001 0.000 0.332 103 F C 0.639 176.492 175.800 0.088 0.000 1.131 103 F CA -0.587 57.465 58.000 0.087 0.000 1.113 103 F CB 1.012 40.054 39.000 0.069 0.000 1.359 103 F HN 0.484 nan 8.300 nan 0.000 0.551 104 H N 2.806 121.681 119.070 -0.325 0.000 2.307 104 H HA 0.037 4.592 4.556 -0.001 0.000 0.303 104 H C -0.285 175.034 175.328 -0.015 0.000 1.073 104 H CA 1.807 57.773 56.048 -0.137 0.000 1.338 104 H CB 0.361 30.013 29.762 -0.182 0.000 1.389 104 H HN 0.519 nan 8.280 nan 0.000 0.503 105 D N 0.788 121.192 120.400 0.006 0.000 2.358 105 D HA 0.007 4.646 4.640 -0.001 0.000 0.244 105 D C 0.875 177.291 176.300 0.193 0.000 1.163 105 D CA -0.232 53.843 54.000 0.126 0.000 0.945 105 D CB 0.680 41.596 40.800 0.193 0.000 1.152 105 D HN 0.265 nan 8.370 nan 0.000 0.451 106 D N -0.770 119.698 120.400 0.113 0.000 2.317 106 D HA -0.034 4.606 4.640 -0.001 0.000 0.211 106 D C 0.742 177.111 176.300 0.116 0.000 0.966 106 D CA 0.870 54.928 54.000 0.096 0.000 0.876 106 D CB 0.171 41.003 40.800 0.053 0.000 0.927 106 D HN 0.433 nan 8.370 nan 0.000 0.519 107 T N -3.039 111.608 114.554 0.155 0.000 2.907 107 T HA 0.466 4.816 4.350 -0.001 0.000 0.292 107 T C 1.061 175.881 174.700 0.199 0.000 1.043 107 T CA -0.773 61.400 62.100 0.121 0.000 1.003 107 T CB 1.549 70.463 68.868 0.077 0.000 1.084 107 T HN -0.182 nan 8.240 nan 0.000 0.483 108 L N 0.467 121.724 121.223 0.056 0.000 2.395 108 L HA 0.076 4.415 4.340 -0.001 0.000 0.218 108 L C 2.431 179.346 176.870 0.074 0.000 1.130 108 L CA 0.799 55.639 54.840 -0.001 0.000 0.826 108 L CB -0.480 41.355 42.059 -0.374 0.000 0.941 108 L HN 0.711 nan 8.230 nan 0.000 0.451 109 E N 0.047 120.267 120.200 0.034 0.000 2.110 109 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 109 E C 2.200 178.821 176.600 0.035 0.000 0.988 109 E CA 0.928 57.333 56.400 0.007 0.000 0.804 109 E CB -0.119 29.582 29.700 0.002 0.000 0.745 109 E HN 0.266 nan 8.360 nan 0.000 0.458 110 R N 0.131 120.667 120.500 0.061 0.000 2.073 110 R HA -0.085 4.254 4.340 -0.001 0.000 0.234 110 R C 1.371 177.683 176.300 0.020 0.000 1.134 110 R CA 1.880 57.999 56.100 0.032 0.000 0.952 110 R CB -0.093 30.221 30.300 0.023 0.000 0.850 110 R HN 0.340 nan 8.270 nan 0.000 0.433 111 T N -2.271 112.307 114.554 0.039 0.000 3.182 111 T HA 0.234 4.583 4.350 -0.001 0.000 0.277 111 T C -0.055 174.717 174.700 0.119 0.000 1.013 111 T CA -0.074 62.032 62.100 0.010 0.000 0.900 111 T CB 0.369 69.147 68.868 -0.150 0.000 1.098 111 T HN 0.235 nan 8.240 nan 0.000 0.543 112 S N 0.998 116.774 115.700 0.127 0.000 2.656 112 S HA 0.446 4.915 4.470 -0.001 0.000 0.273 112 S C -0.124 174.454 174.600 -0.037 0.000 1.168 112 S CA -0.637 57.601 58.200 0.063 0.000 0.817 112 S CB 1.072 64.302 63.200 0.050 0.000 1.146 112 S HN 0.151 nan 8.310 nan 0.000 0.475 113 N N 0.207 118.874 118.700 -0.056 0.000 2.314 113 N HA 0.224 4.963 4.740 -0.001 0.000 0.200 113 N C 0.532 175.928 175.510 -0.190 0.000 1.135 113 N CA 0.206 53.217 53.050 -0.065 0.000 0.835 113 N CB -0.325 38.167 38.487 0.008 0.000 0.989 113 N HN 0.800 nan 8.380 nan 0.000 0.478 114 G N -0.433 108.035 108.800 -0.554 0.000 2.522 114 G HA2 0.549 4.508 3.960 -0.001 0.000 0.304 114 G HA3 0.549 4.508 3.960 -0.001 0.000 0.304 114 G C -0.587 173.984 174.900 -0.549 0.000 1.210 114 G CA -0.243 44.148 45.100 -1.182 0.000 0.960 114 G HN 0.349 nan 8.290 nan 0.000 0.497 115 T N -3.519 110.785 114.554 -0.418 0.000 2.903 115 T HA 0.794 5.143 4.350 -0.001 0.000 0.299 115 T C 0.323 175.030 174.700 0.013 0.000 1.093 115 T CA 0.425 62.448 62.100 -0.128 0.000 1.002 115 T CB 1.620 70.470 68.868 -0.029 0.000 1.127 115 T HN 2.483 nan 8.240 nan 0.000 0.488 116 G N 1.460 110.284 108.800 0.039 0.000 2.627 116 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.214 116 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.214 116 G C -1.069 173.878 174.900 0.077 0.000 1.331 116 G CA -0.768 44.380 45.100 0.081 0.000 0.891 116 G HN 0.913 nan 8.290 nan 0.000 0.539 117 K N -0.318 120.122 120.400 0.066 0.000 2.144 117 K HA 0.504 4.823 4.320 -0.001 0.000 0.270 117 K C 1.596 178.256 176.600 0.101 0.000 1.005 117 K CA -0.341 55.977 56.287 0.052 0.000 0.932 117 K CB 1.994 34.505 32.500 0.018 0.000 1.021 117 K HN 0.327 nan 8.250 nan 0.000 0.462 118 V N 1.569 121.500 119.914 0.028 0.000 2.324 118 V HA -0.291 3.828 4.120 -0.001 0.000 0.250 118 V C 2.141 178.302 176.094 0.112 0.000 1.060 118 V CA 2.530 64.845 62.300 0.025 0.000 1.042 118 V CB -0.571 31.209 31.823 -0.072 0.000 0.650 118 V HN 0.959 nan 8.190 nan 0.000 0.450 119 S N -0.917 114.820 115.700 0.061 0.000 2.603 119 S HA -0.120 4.350 4.470 -0.001 0.000 0.229 119 S C 1.284 175.880 174.600 -0.006 0.000 0.972 119 S CA 0.923 59.148 58.200 0.042 0.000 0.935 119 S CB -0.380 62.837 63.200 0.028 0.000 0.769 119 S HN 0.633 nan 8.310 nan 0.000 0.536 120 D N 0.217 120.573 120.400 -0.073 0.000 2.347 120 D HA 0.103 4.742 4.640 -0.001 0.000 0.215 120 D C -0.549 175.509 176.300 -0.404 0.000 0.976 120 D CA 0.659 54.486 54.000 -0.288 0.000 0.884 120 D CB 0.030 40.516 40.800 -0.523 0.000 0.915 120 D HN 0.506 nan 8.370 nan 0.000 0.526 121 Y N 0.139 120.458 120.300 0.031 0.000 2.446 121 Y HA 0.210 4.760 4.550 -0.001 0.000 0.345 121 Y C 0.977 176.900 175.900 0.038 0.000 0.984 121 Y CA -1.263 56.859 58.100 0.037 0.000 1.058 121 Y CB 1.301 39.803 38.460 0.070 0.000 1.220 121 Y HN -0.292 nan 8.280 nan 0.000 0.455 122 T N -2.419 112.248 114.554 0.188 0.000 2.802 122 T HA -0.084 4.265 4.350 -0.001 0.000 0.305 122 T C 0.827 175.632 174.700 0.175 0.000 1.053 122 T CA -0.411 61.789 62.100 0.167 0.000 1.058 122 T CB 0.602 69.552 68.868 0.137 0.000 0.988 122 T HN 0.900 nan 8.240 nan 0.000 0.539 123 W N 1.358 122.688 121.300 0.050 0.000 2.318 123 W HA -0.161 4.499 4.660 -0.002 0.000 0.313 123 W C 2.342 178.866 176.519 0.008 0.000 1.221 123 W CA 1.776 59.141 57.345 0.032 0.000 1.266 123 W CB -0.281 29.196 29.460 0.029 0.000 1.150 123 W HN 1.000 nan 8.180 nan 0.000 0.496 124 E N 0.036 120.194 120.200 -0.069 0.000 2.085 124 E HA -0.284 4.065 4.350 -0.001 0.000 0.194 124 E C 1.973 178.339 176.600 -0.389 0.000 0.994 124 E CA 1.974 58.142 56.400 -0.386 0.000 0.801 124 E CB -0.282 29.409 29.700 -0.015 0.000 0.743 124 E HN 0.477 nan 8.360 nan 0.000 0.453 125 E N 0.378 120.455 120.200 -0.204 0.000 2.077 125 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 125 E C 2.267 178.599 176.600 -0.447 0.000 0.989 125 E CA 0.933 57.193 56.400 -0.233 0.000 0.800 125 E CB -0.082 29.629 29.700 0.018 0.000 0.746 125 E HN 0.319 nan 8.360 nan 0.000 0.452 126 L N 1.028 122.053 121.223 -0.331 0.000 2.127 126 L HA -0.226 4.113 4.340 -0.001 0.000 0.211 126 L C 2.353 178.987 176.870 -0.394 0.000 1.089 126 L CA 0.750 55.412 54.840 -0.296 0.000 0.757 126 L CB -0.264 41.709 42.059 -0.144 0.000 0.899 126 L HN 0.167 nan 8.230 nan 0.000 0.434 127 Q N -0.296 119.168 119.800 -0.560 0.000 2.364 127 Q HA -0.116 4.223 4.340 -0.001 0.000 0.207 127 Q C 1.728 177.491 176.000 -0.395 0.000 0.970 127 Q CA 0.826 56.325 55.803 -0.507 0.000 0.888 127 Q CB -0.407 27.903 28.738 -0.714 0.000 0.951 127 Q HN 0.564 nan 8.270 nan 0.000 0.469 128 N N -0.157 118.235 118.700 -0.513 0.000 2.396 128 N HA -0.048 4.692 4.740 -0.001 0.000 0.180 128 N C 0.060 175.289 175.510 -0.468 0.000 1.028 128 N CA 0.408 53.153 53.050 -0.508 0.000 0.893 128 N CB 0.009 38.122 38.487 -0.625 0.000 0.967 128 N HN 0.120 nan 8.380 nan 0.000 0.440 129 F N 0.898 120.713 119.950 -0.225 0.000 2.370 129 F HA 0.410 4.936 4.527 -0.001 0.000 0.319 129 F C 1.048 176.769 175.800 -0.132 0.000 1.129 129 F CA -0.420 57.467 58.000 -0.190 0.000 1.109 129 F CB 0.611 39.465 39.000 -0.244 0.000 1.262 129 F HN -0.347 nan 8.300 nan 0.000 0.534 130 R N 1.026 121.606 120.500 0.133 0.000 2.750 130 R HA 0.531 4.870 4.340 -0.001 0.000 0.281 130 R C -1.050 175.282 176.300 0.054 0.000 0.972 130 R CA -0.988 55.141 56.100 0.048 0.000 0.912 130 R CB 1.733 32.026 30.300 -0.011 0.000 1.187 130 R HN 0.584 nan 8.270 nan 0.000 0.464 131 L N 2.016 123.272 121.223 0.055 0.000 2.395 131 L HA 0.394 4.733 4.340 -0.001 0.000 0.269 131 L C 0.555 177.432 176.870 0.012 0.000 1.133 131 L CA -0.186 54.697 54.840 0.072 0.000 0.812 131 L CB 0.602 42.724 42.059 0.104 0.000 1.125 131 L HN 0.241 nan 8.230 nan 0.000 0.452 132 K N 1.135 121.546 120.400 0.017 0.000 2.164 132 K HA 0.242 4.561 4.320 -0.001 0.000 0.258 132 K C -0.753 175.841 176.600 -0.010 0.000 0.951 132 K CA -0.858 55.421 56.287 -0.013 0.000 0.844 132 K CB 1.412 33.908 32.500 -0.007 0.000 1.099 132 K HN 0.553 nan 8.250 nan 0.000 0.435 133 D N 2.111 122.497 120.400 -0.023 0.000 2.414 133 D HA 0.075 4.714 4.640 -0.001 0.000 0.251 133 D C -1.874 174.426 176.300 -0.001 0.000 1.252 133 D CA -1.754 52.243 54.000 -0.005 0.000 0.999 133 D CB 0.053 40.844 40.800 -0.017 0.000 1.093 133 D HN 0.128 nan 8.370 nan 0.000 0.515 134 P HA -0.032 nan 4.420 nan 0.000 0.226 134 P C 0.493 177.796 177.300 0.005 0.000 1.153 134 P CA 0.957 64.062 63.100 0.009 0.000 0.777 134 P CB 0.135 31.848 31.700 0.022 0.000 0.794 135 E N -1.147 119.054 120.200 0.003 0.000 2.482 135 E HA 0.173 4.522 4.350 -0.001 0.000 0.196 135 E C 1.572 178.167 176.600 -0.008 0.000 1.047 135 E CA 0.828 57.227 56.400 -0.002 0.000 0.869 135 E CB -0.779 28.919 29.700 -0.003 0.000 0.836 135 E HN 0.202 nan 8.360 nan 0.000 0.520 136 G N 0.506 109.299 108.800 -0.012 0.000 2.175 136 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.244 136 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.244 136 G C -0.065 174.819 174.900 -0.026 0.000 0.982 136 G CA -0.162 44.929 45.100 -0.016 0.000 0.641 136 G HN 0.196 nan 8.290 nan 0.000 0.527 137 N N 0.716 119.395 118.700 -0.035 0.000 2.454 137 N HA 0.266 5.005 4.740 -0.001 0.000 0.260 137 N C 0.609 176.078 175.510 -0.069 0.000 1.218 137 N CA 0.398 53.415 53.050 -0.054 0.000 0.904 137 N CB 0.711 39.157 38.487 -0.067 0.000 1.065 137 N HN 0.398 nan 8.380 nan 0.000 0.462 138 I N 1.536 122.061 120.570 -0.074 0.000 2.352 138 I HA 0.037 4.206 4.170 -0.001 0.000 0.290 138 I C 1.520 177.549 176.117 -0.147 0.000 1.036 138 I CA -0.425 60.824 61.300 -0.085 0.000 1.336 138 I CB 0.594 38.556 38.000 -0.062 0.000 1.407 138 I HN 0.486 nan 8.210 nan 0.000 0.497 139 T N 1.372 115.804 114.554 -0.204 0.000 2.852 139 T HA 0.184 4.534 4.350 -0.001 0.000 0.281 139 T C 0.553 175.035 174.700 -0.364 0.000 0.993 139 T CA -0.622 61.240 62.100 -0.397 0.000 0.933 139 T CB 1.009 69.510 68.868 -0.612 0.000 1.187 139 T HN 0.497 nan 8.240 nan 0.000 0.559 140 N N -0.534 117.844 118.700 -0.538 0.000 2.279 140 N HA 0.194 4.933 4.740 -0.001 0.000 0.226 140 N C -1.383 174.039 175.510 -0.146 0.000 1.126 140 N CA -0.446 52.430 53.050 -0.289 0.000 0.846 140 N CB -0.442 37.925 38.487 -0.200 0.000 1.050 140 N HN 0.488 nan 8.380 nan 0.000 0.502 141 Y N 0.177 120.440 120.300 -0.063 0.000 2.335 141 Y HA 0.499 5.048 4.550 -0.001 0.000 0.323 141 Y C 0.850 176.724 175.900 -0.044 0.000 1.224 141 Y CA -0.918 57.144 58.100 -0.064 0.000 1.241 141 Y CB 0.752 39.160 38.460 -0.086 0.000 1.235 141 Y HN -0.198 nan 8.280 nan 0.000 0.492 142 R N 1.483 122.061 120.500 0.130 0.000 2.787 142 R HA 0.571 4.910 4.340 -0.001 0.000 0.271 142 R C -0.825 175.517 176.300 0.070 0.000 0.993 142 R CA -1.163 54.974 56.100 0.062 0.000 0.993 142 R CB 1.659 31.968 30.300 0.014 0.000 1.155 142 R HN 0.581 nan 8.270 nan 0.000 0.486 143 I N 4.313 124.931 120.570 0.080 0.000 2.742 143 I HA 0.008 4.177 4.170 -0.001 0.000 0.287 143 I C -1.721 174.478 176.117 0.135 0.000 1.186 143 I CA -0.980 60.397 61.300 0.128 0.000 1.417 143 I CB 0.143 38.215 38.000 0.120 0.000 1.377 143 I HN 0.252 nan 8.210 nan 0.000 0.556 144 P HA 0.213 nan 4.420 nan 0.000 0.285 144 P C -0.589 176.835 177.300 0.206 0.000 1.269 144 P CA -0.535 62.654 63.100 0.148 0.000 0.844 144 P CB 1.174 32.909 31.700 0.059 0.000 1.094 145 T N -0.850 113.830 114.554 0.210 0.000 2.882 145 T HA 0.114 4.463 4.350 -0.001 0.000 0.287 145 T C 1.277 176.059 174.700 0.136 0.000 1.014 145 T CA -0.626 61.568 62.100 0.157 0.000 1.049 145 T CB 0.336 69.236 68.868 0.053 0.000 1.001 145 T HN 0.221 nan 8.240 nan 0.000 0.525 146 L N 1.037 122.333 121.223 0.121 0.000 2.042 146 L HA -0.040 4.299 4.340 -0.001 0.000 0.210 146 L C 2.536 179.470 176.870 0.108 0.000 1.076 146 L CA 1.809 56.718 54.840 0.116 0.000 0.749 146 L CB -1.008 41.105 42.059 0.091 0.000 0.893 146 L HN 0.863 nan 8.230 nan 0.000 0.432 147 E N -0.439 119.806 120.200 0.074 0.000 2.077 147 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 147 E C 2.043 178.706 176.600 0.105 0.000 0.989 147 E CA 1.595 58.037 56.400 0.069 0.000 0.800 147 E CB -0.137 29.575 29.700 0.020 0.000 0.746 147 E HN 0.645 nan 8.360 nan 0.000 0.452 148 E N 0.530 120.791 120.200 0.102 0.000 2.097 148 E HA -0.220 4.129 4.350 -0.001 0.000 0.196 148 E C 2.006 178.730 176.600 0.207 0.000 1.000 148 E CA 1.210 57.689 56.400 0.131 0.000 0.804 148 E CB -0.118 29.647 29.700 0.109 0.000 0.740 148 E HN 0.236 nan 8.360 nan 0.000 0.454 149 A N 0.724 123.676 122.820 0.220 0.000 1.898 149 A HA -0.142 4.178 4.320 -0.001 0.000 0.216 149 A C 2.160 179.955 177.584 0.352 0.000 1.181 149 A CA 0.976 53.199 52.037 0.311 0.000 0.620 149 A CB -0.479 18.692 19.000 0.285 0.000 0.819 149 A HN 0.143 nan 8.150 nan 0.000 0.442 150 I N -0.871 119.854 120.570 0.259 0.000 2.179 150 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 150 I C 2.771 179.080 176.117 0.321 0.000 1.088 150 I CA 1.430 62.902 61.300 0.287 0.000 1.357 150 I CB -0.308 37.804 38.000 0.188 0.000 1.051 150 I HN 0.273 nan 8.210 nan 0.000 0.409 151 R N -0.470 120.174 120.500 0.241 0.000 2.096 151 R HA -0.231 4.109 4.340 -0.001 0.000 0.235 151 R C 2.096 178.489 176.300 0.155 0.000 1.127 151 R CA 1.864 58.069 56.100 0.175 0.000 0.968 151 R CB -0.453 29.930 30.300 0.137 0.000 0.861 151 R HN 0.481 nan 8.270 nan 0.000 0.440 152 W N 1.052 122.382 121.300 0.050 0.000 2.388 152 W HA -0.057 4.602 4.660 -0.001 0.000 0.294 152 W C 2.050 178.572 176.519 0.004 0.000 1.212 152 W CA 1.344 58.708 57.345 0.031 0.000 1.271 152 W CB -0.138 29.363 29.460 0.068 0.000 1.126 152 W HN 0.049 nan 8.180 nan 0.000 0.535 153 A N 0.798 123.638 122.820 0.033 0.000 2.014 153 A HA -0.070 4.249 4.320 -0.001 0.000 0.218 153 A C 1.483 178.796 177.584 -0.452 0.000 1.163 153 A CA 0.620 52.516 52.037 -0.234 0.000 0.652 153 A CB -0.838 18.270 19.000 0.179 0.000 0.808 153 A HN 0.273 nan 8.150 nan 0.000 0.449 154 R N -0.081 120.084 120.500 -0.558 0.000 2.473 154 R HA 0.254 4.593 4.340 -0.001 0.000 0.315 154 R C 1.083 177.023 176.300 -0.599 0.000 0.972 154 R CA 0.991 56.503 56.100 -0.981 0.000 1.047 154 R CB -0.431 29.345 30.300 -0.874 0.000 0.932 154 R HN 0.807 nan 8.270 nan 0.000 0.411 155 G N 3.558 112.045 108.800 -0.520 0.000 2.176 155 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.253 155 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.253 155 G C 0.552 175.251 174.900 -0.333 0.000 0.979 155 G CA 0.636 45.525 45.100 -0.352 0.000 0.641 155 G HN 0.669 nan 8.290 nan 0.000 0.530 156 K N -1.394 118.758 120.400 -0.414 0.000 2.380 156 K HA 0.375 4.694 4.320 -0.001 0.000 0.200 156 K C 0.991 177.416 176.600 -0.292 0.000 1.201 156 K CA 1.005 57.056 56.287 -0.394 0.000 0.916 156 K CB 0.926 33.028 32.500 -0.663 0.000 1.187 156 K HN 0.300 nan 8.250 nan 0.000 0.498 157 T N -0.519 113.871 114.554 -0.273 0.000 2.637 157 T HA 0.540 4.889 4.350 -0.001 0.000 0.303 157 T C -1.849 172.794 174.700 -0.095 0.000 1.288 157 T CA -0.714 61.296 62.100 -0.151 0.000 1.040 157 T CB 0.966 69.862 68.868 0.047 0.000 1.644 157 T HN -0.005 nan 8.240 nan 0.000 0.480 158 I N 1.989 122.535 120.570 -0.039 0.000 2.498 158 I HA 0.499 4.668 4.170 -0.001 0.000 0.290 158 I C -0.683 175.477 176.117 0.071 0.000 1.032 158 I CA -0.869 60.449 61.300 0.029 0.000 1.073 158 I CB 1.953 39.953 38.000 -0.000 0.000 1.251 158 I HN 0.424 nan 8.210 nan 0.000 0.426 159 L N 6.267 127.543 121.223 0.089 0.000 2.343 159 L HA 0.604 4.943 4.340 -0.001 0.000 0.275 159 L C -0.584 176.297 176.870 0.018 0.000 1.056 159 L CA -0.713 54.165 54.840 0.064 0.000 0.804 159 L CB 1.557 43.653 42.059 0.062 0.000 1.203 159 L HN 0.441 nan 8.230 nan 0.000 0.440 160 I N 3.505 124.084 120.570 0.015 0.000 2.439 160 I HA 0.301 4.470 4.170 -0.001 0.000 0.283 160 I C -0.606 175.508 176.117 -0.005 0.000 1.023 160 I CA -0.389 60.908 61.300 -0.006 0.000 1.100 160 I CB 1.709 39.716 38.000 0.012 0.000 1.238 160 I HN 0.349 nan 8.210 nan 0.000 0.445 161 L N 5.240 126.438 121.223 -0.042 0.000 2.278 161 L HA 0.328 4.668 4.340 -0.001 0.000 0.287 161 L C 0.158 177.013 176.870 -0.026 0.000 1.072 161 L CA -0.233 54.587 54.840 -0.035 0.000 0.819 161 L CB 0.606 42.621 42.059 -0.074 0.000 1.176 161 L HN 0.544 nan 8.230 nan 0.000 0.435 162 D N 3.222 123.631 120.400 0.016 0.000 2.411 162 D HA 0.191 4.830 4.640 -0.001 0.000 0.251 162 D C -0.423 175.882 176.300 0.008 0.000 1.201 162 D CA -0.239 53.779 54.000 0.031 0.000 0.996 162 D CB 1.068 41.918 40.800 0.083 0.000 1.101 162 D HN 0.319 nan 8.370 nan 0.000 0.504 163 K N 1.244 121.649 120.400 0.007 0.000 2.323 163 K HA 0.247 4.566 4.320 -0.001 0.000 0.259 163 K C -0.100 176.514 176.600 0.023 0.000 0.947 163 K CA -0.651 55.641 56.287 0.007 0.000 0.819 163 K CB 1.132 33.621 32.500 -0.018 0.000 1.109 163 K HN 0.178 nan 8.250 nan 0.000 0.429 164 K N 1.473 121.885 120.400 0.019 0.000 3.934 164 K HA 0.073 4.392 4.320 -0.001 0.000 0.239 164 K C 0.558 177.167 176.600 0.015 0.000 1.230 164 K CA 0.309 56.600 56.287 0.008 0.000 1.588 164 K CB -0.170 32.328 32.500 -0.003 0.000 2.333 164 K HN 0.753 nan 8.250 nan 0.000 0.482 165 D N 0.602 121.016 120.400 0.024 0.000 2.431 165 D HA 0.080 4.719 4.640 -0.001 0.000 0.213 165 D C 0.023 176.340 176.300 0.027 0.000 1.130 165 D CA -0.205 53.808 54.000 0.022 0.000 0.834 165 D CB -0.048 40.766 40.800 0.023 0.000 0.985 165 D HN -0.147 nan 8.370 nan 0.000 0.504 166 V N 2.204 122.140 119.914 0.037 0.000 2.508 166 V HA 0.235 4.354 4.120 -0.001 0.000 0.281 166 V C -1.693 174.425 176.094 0.040 0.000 1.041 166 V CA -1.076 61.251 62.300 0.044 0.000 1.016 166 V CB 0.753 32.610 31.823 0.057 0.000 0.984 166 V HN 0.045 nan 8.190 nan 0.000 0.478 170 R N 0.710 121.298 120.500 0.147 0.000 2.075 170 R HA -0.026 4.313 4.340 -0.001 0.000 0.232 170 R C 1.733 178.120 176.300 0.145 0.000 1.126 170 R CA 2.284 58.456 56.100 0.121 0.000 0.963 170 R CB -0.155 30.195 30.300 0.083 0.000 0.858 170 R HN 0.096 nan 8.270 nan 0.000 0.435 171 T N 0.694 115.355 114.554 0.180 0.000 2.684 171 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 171 T C 1.822 176.640 174.700 0.198 0.000 1.036 171 T CA 1.417 63.615 62.100 0.164 0.000 1.148 171 T CB -0.391 68.587 68.868 0.182 0.000 0.863 171 T HN 0.457 nan 8.240 nan 0.000 0.436 172 A N 1.388 124.439 122.820 0.385 0.000 1.892 172 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 172 A C 2.278 180.087 177.584 0.374 0.000 1.188 172 A CA 1.956 54.279 52.037 0.477 0.000 0.631 172 A CB -0.751 18.583 19.000 0.557 0.000 0.822 172 A HN 0.584 nan 8.150 nan 0.000 0.447 173 Q N -0.807 119.134 119.800 0.235 0.000 2.123 173 Q HA -0.088 4.251 4.340 -0.001 0.000 0.199 173 Q C 2.135 178.208 176.000 0.122 0.000 0.966 173 Q CA 1.448 57.343 55.803 0.154 0.000 0.845 173 Q CB -0.425 28.378 28.738 0.108 0.000 0.907 173 Q HN 0.817 nan 8.270 nan 0.000 0.439 174 L N -1.341 119.947 121.223 0.108 0.000 2.017 174 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 174 L C 1.986 178.894 176.870 0.063 0.000 1.073 174 L CA 1.720 56.602 54.840 0.070 0.000 0.745 174 L CB -0.629 41.462 42.059 0.053 0.000 0.894 174 L HN 0.068 nan 8.230 nan 0.000 0.432 175 I N 0.233 120.852 120.570 0.083 0.000 2.226 175 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 175 I C 2.389 178.576 176.117 0.117 0.000 1.100 175 I CA 1.729 63.072 61.300 0.070 0.000 1.374 175 I CB -0.805 37.241 38.000 0.076 0.000 1.057 175 I HN 0.371 nan 8.210 nan 0.000 0.413 176 T N -0.067 114.600 114.554 0.189 0.000 2.708 176 T HA -0.093 4.256 4.350 -0.001 0.000 0.266 176 T C 0.762 175.483 174.700 0.035 0.000 1.037 176 T CA 0.850 63.001 62.100 0.085 0.000 1.146 176 T CB -0.339 68.559 68.868 0.051 0.000 0.865 176 T HN 0.236 nan 8.240 nan 0.000 0.435 180 A N -0.002 122.727 122.820 -0.151 0.000 2.345 180 A HA 0.146 4.465 4.320 -0.001 0.000 0.225 180 A C 1.245 178.530 177.584 -0.499 0.000 1.243 180 A CA 0.137 51.830 52.037 -0.573 0.000 0.875 180 A CB 0.128 18.759 19.000 -0.615 0.000 0.929 180 A HN 0.270 nan 8.150 nan 0.000 0.502 181 E N 0.771 120.873 120.200 -0.163 0.000 2.130 181 E HA -0.165 4.185 4.350 -0.001 0.000 0.196 181 E C -0.968 175.590 176.600 -0.069 0.000 0.998 181 E CA 1.821 58.190 56.400 -0.053 0.000 0.806 181 E CB -1.042 28.666 29.700 0.014 0.000 0.738 181 E HN 0.494 nan 8.360 nan 0.000 0.459 182 P HA -0.090 nan 4.420 nan 0.000 0.237 182 P C -0.023 177.350 177.300 0.120 0.000 1.178 182 P CA 0.944 64.081 63.100 0.062 0.000 0.766 182 P CB 0.019 31.803 31.700 0.141 0.000 0.876 183 Y N -4.935 115.337 120.300 -0.046 0.000 2.791 183 Y HA 0.491 5.040 4.550 -0.001 0.000 0.263 183 Y C -0.141 175.737 175.900 -0.037 0.000 1.089 183 Y CA -0.746 57.317 58.100 -0.062 0.000 1.253 183 Y CB -0.072 38.340 38.460 -0.081 0.000 1.360 183 Y HN -0.363 nan 8.280 nan 0.000 0.569 187 T N 5.330 119.839 114.554 -0.074 0.000 2.832 187 T HA 0.525 4.875 4.350 -0.001 0.000 0.296 187 T C -0.156 174.485 174.700 -0.098 0.000 0.968 187 T CA -0.433 61.674 62.100 0.011 0.000 1.107 187 T CB 0.963 69.862 68.868 0.051 0.000 0.916 187 T HN 0.438 nan 8.240 nan 0.000 0.517 188 V N 1.226 121.133 119.914 -0.012 0.000 2.789 188 V HA 0.488 4.607 4.120 -0.001 0.000 0.311 188 V C 0.068 176.154 176.094 -0.014 0.000 1.073 188 V CA -0.806 61.441 62.300 -0.090 0.000 0.921 188 V CB 1.578 33.389 31.823 -0.021 0.000 1.009 188 V HN 0.964 nan 8.190 nan 0.000 0.426 189 H N 1.908 120.926 119.070 -0.085 0.000 2.562 189 H HA 0.316 4.872 4.556 -0.001 0.000 0.267 189 H C -0.189 175.164 175.328 0.042 0.000 0.959 189 H CA 0.584 56.502 56.048 -0.216 0.000 1.204 189 H CB 0.600 30.133 29.762 -0.382 0.000 1.430 189 H HN 0.984 nan 8.280 nan 0.000 0.545 190 D N -2.726 117.759 120.400 0.141 0.000 2.665 190 D HA 0.167 4.806 4.640 -0.001 0.000 0.287 190 D C 1.054 177.194 176.300 -0.266 0.000 1.266 190 D CA -0.517 53.431 54.000 -0.087 0.000 0.830 190 D CB 0.400 41.149 40.800 -0.086 0.000 1.356 190 D HN -0.071 nan 8.370 nan 0.000 0.437 191 G N -0.568 107.846 108.800 -0.643 0.000 2.422 191 G HA2 0.024 3.983 3.960 -0.001 0.000 0.218 191 G HA3 0.024 3.983 3.960 -0.001 0.000 0.218 191 G C 1.360 176.151 174.900 -0.182 0.000 1.140 191 G CA 0.842 45.640 45.100 -0.504 0.000 0.775 191 G HN 0.656 nan 8.290 nan 0.000 0.545 192 A N 0.766 123.503 122.820 -0.139 0.000 1.902 192 A HA -0.026 4.293 4.320 -0.001 0.000 0.217 192 A C 2.628 180.215 177.584 0.006 0.000 1.181 192 A CA 2.295 54.300 52.037 -0.054 0.000 0.623 192 A CB -0.798 18.169 19.000 -0.054 0.000 0.818 192 A HN 0.433 nan 8.150 nan 0.000 0.443 193 S N -0.331 115.372 115.700 0.005 0.000 2.368 193 S HA -0.045 4.425 4.470 -0.001 0.000 0.225 193 S C 2.189 176.908 174.600 0.199 0.000 1.030 193 S CA 1.605 59.853 58.200 0.079 0.000 0.999 193 S CB -0.505 62.733 63.200 0.062 0.000 0.844 193 S HN 0.835 nan 8.310 nan 0.000 0.459 194 A N 1.682 124.522 122.820 0.032 0.000 1.902 194 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 194 A C 2.217 179.810 177.584 0.014 0.000 1.181 194 A CA 1.810 53.716 52.037 -0.218 0.000 0.623 194 A CB -0.779 17.997 19.000 -0.374 0.000 0.818 194 A HN 0.652 nan 8.150 nan 0.000 0.443 195 R N -1.652 118.886 120.500 0.063 0.000 2.092 195 R HA -0.130 4.209 4.340 -0.001 0.000 0.231 195 R C 1.928 178.335 176.300 0.179 0.000 1.119 195 R CA 1.640 57.820 56.100 0.133 0.000 0.970 195 R CB -0.503 29.834 30.300 0.062 0.000 0.864 195 R HN 0.485 nan 8.270 nan 0.000 0.440 196 F N 0.556 120.516 119.950 0.016 0.000 2.063 196 F HA -0.265 4.261 4.527 -0.001 0.000 0.298 196 F C 1.466 177.266 175.800 0.002 0.000 1.109 196 F CA 1.811 59.765 58.000 -0.076 0.000 1.212 196 F CB -0.498 38.342 39.000 -0.266 0.000 0.973 196 F HN -0.020 nan 8.300 nan 0.000 0.480 197 F N -1.112 118.993 119.950 0.259 0.000 2.146 197 F HA -0.145 4.382 4.527 -0.001 0.000 0.298 197 F C 2.331 178.416 175.800 0.475 0.000 1.096 197 F CA 1.780 60.005 58.000 0.375 0.000 1.275 197 F CB -1.418 37.956 39.000 0.624 0.000 1.008 197 F HN 0.093 nan 8.300 nan 0.000 0.480 198 Y N 1.147 121.784 120.300 0.561 0.000 2.242 198 Y HA -0.178 4.372 4.550 -0.001 0.000 0.291 198 Y C 2.177 178.135 175.900 0.097 0.000 1.137 198 Y CA 1.664 60.002 58.100 0.397 0.000 1.181 198 Y CB -0.505 38.140 38.460 0.309 0.000 0.989 198 Y HN 0.132 nan 8.280 nan 0.000 0.527 199 E N -0.124 120.060 120.200 -0.028 0.000 2.150 199 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 199 E C 2.046 178.504 176.600 -0.237 0.000 0.985 199 E CA 1.092 57.394 56.400 -0.163 0.000 0.814 199 E CB -0.056 29.598 29.700 -0.077 0.000 0.752 199 E HN 0.493 nan 8.360 nan 0.000 0.466 200 K N 0.134 120.392 120.400 -0.237 0.000 2.103 200 K HA -0.032 4.287 4.320 -0.001 0.000 0.204 200 K C 0.730 177.162 176.600 -0.280 0.000 1.052 200 K CA 0.568 56.709 56.287 -0.242 0.000 0.945 200 K CB 0.163 32.518 32.500 -0.241 0.000 0.722 200 K HN -0.063 nan 8.250 nan 0.000 0.443 201 N N -0.599 117.862 118.700 -0.398 0.000 2.699 201 N HA 0.084 4.824 4.740 -0.001 0.000 0.271 201 N C -2.661 172.442 175.510 -0.678 0.000 1.216 201 N CA -1.501 51.132 53.050 -0.695 0.000 0.844 201 N CB 1.600 39.325 38.487 -1.271 0.000 1.462 201 N HN -0.223 nan 8.380 nan 0.000 0.555 202 P HA 0.066 nan 4.420 nan 0.000 0.242 202 P C 0.053 177.246 177.300 -0.179 0.000 1.197 202 P CA 0.413 63.106 63.100 -0.678 0.000 0.765 202 P CB 0.417 31.692 31.700 -0.708 0.000 0.936 203 N N -0.673 117.919 118.700 -0.180 0.000 2.398 203 N HA 0.059 4.798 4.740 -0.001 0.000 0.188 203 N C 0.596 176.150 175.510 0.074 0.000 1.122 203 N CA 0.185 53.247 53.050 0.021 0.000 0.866 203 N CB -0.332 38.107 38.487 -0.080 0.000 0.970 203 N HN 0.095 nan 8.380 nan 0.000 0.462 207 E N 2.028 122.309 120.200 0.134 0.000 2.081 207 E HA 0.720 5.069 4.350 -0.001 0.000 0.281 207 E C -1.143 175.588 176.600 0.218 0.000 0.986 207 E CA -0.459 56.004 56.400 0.104 0.000 0.796 207 E CB 1.052 30.799 29.700 0.079 0.000 1.085 207 E HN 0.730 nan 8.360 nan 0.000 0.398 208 A N 4.761 127.684 122.820 0.172 0.000 2.304 208 A HA 0.444 4.763 4.320 -0.001 0.000 0.323 208 A C -0.895 176.916 177.584 0.378 0.000 1.195 208 A CA -0.633 51.511 52.037 0.179 0.000 0.826 208 A CB 0.344 19.152 19.000 -0.319 0.000 1.184 208 A HN 0.602 nan 8.150 nan 0.000 0.496 209 F N 1.943 122.072 119.950 0.298 0.000 2.541 209 F HA 0.343 4.870 4.527 -0.001 0.000 0.378 209 F C 0.378 176.353 175.800 0.291 0.000 1.068 209 F CA 0.198 58.404 58.000 0.345 0.000 1.199 209 F CB 0.940 40.176 39.000 0.393 0.000 1.091 209 F HN 0.194 nan 8.300 nan 0.000 0.555 210 V N 5.176 125.230 119.914 0.234 0.000 2.465 210 V HA 0.201 4.321 4.120 -0.001 0.000 0.263 210 V C 0.313 176.432 176.094 0.042 0.000 0.981 210 V CA -0.879 61.546 62.300 0.207 0.000 0.838 210 V CB 0.864 32.777 31.823 0.150 0.000 1.068 210 V HN 0.692 nan 8.190 nan 0.000 0.458 211 K N 1.246 121.676 120.400 0.051 0.000 2.361 211 K HA 0.212 4.532 4.320 -0.001 0.000 0.194 211 K C 0.808 177.393 176.600 -0.026 0.000 1.032 211 K CA 0.717 56.974 56.287 -0.050 0.000 1.048 211 K CB 0.815 33.288 32.500 -0.045 0.000 0.842 211 K HN 0.763 nan 8.250 nan 0.000 0.526 212 T N -4.272 110.296 114.554 0.024 0.000 2.864 212 T HA 0.388 4.738 4.350 -0.001 0.000 0.299 212 T C 0.942 175.665 174.700 0.037 0.000 1.166 212 T CA -0.527 61.584 62.100 0.018 0.000 1.007 212 T CB 1.798 70.682 68.868 0.027 0.000 1.219 212 T HN -0.108 nan 8.240 nan 0.000 0.506 213 K N 0.513 120.924 120.400 0.019 0.000 2.103 213 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 213 K C 1.855 178.490 176.600 0.059 0.000 1.048 213 K CA 2.460 58.765 56.287 0.029 0.000 0.930 213 K CB -1.386 31.119 32.500 0.009 0.000 0.716 213 K HN 0.835 nan 8.250 nan 0.000 0.444 214 E N -0.024 120.205 120.200 0.049 0.000 2.106 214 E HA 0.058 4.407 4.350 -0.001 0.000 0.192 214 E C 2.343 178.985 176.600 0.070 0.000 0.984 214 E CA 1.209 57.638 56.400 0.048 0.000 0.806 214 E CB -0.296 29.421 29.700 0.029 0.000 0.750 214 E HN 0.604 nan 8.360 nan 0.000 0.458 215 A N 0.483 123.366 122.820 0.106 0.000 1.933 215 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 215 A C 2.434 180.214 177.584 0.327 0.000 1.175 215 A CA 1.300 53.443 52.037 0.177 0.000 0.628 215 A CB -0.686 18.467 19.000 0.254 0.000 0.814 215 A HN 0.151 nan 8.150 nan 0.000 0.444 216 V N -0.155 119.947 119.914 0.313 0.000 2.287 216 V HA -0.310 3.809 4.120 -0.001 0.000 0.248 216 V C 2.752 179.108 176.094 0.436 0.000 1.053 216 V CA 2.431 65.007 62.300 0.461 0.000 1.027 216 V CB -0.798 31.162 31.823 0.228 0.000 0.646 216 V HN 0.705 nan 8.190 nan 0.000 0.447 217 Q N 0.355 120.289 119.800 0.225 0.000 2.084 217 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 217 Q C 1.875 177.916 176.000 0.068 0.000 0.978 217 Q CA 2.184 58.073 55.803 0.143 0.000 0.844 217 Q CB -0.577 28.209 28.738 0.079 0.000 0.898 217 Q HN 0.685 nan 8.270 nan 0.000 0.426 218 D N -1.166 119.235 120.400 0.003 0.000 2.106 218 D HA -0.223 4.416 4.640 -0.001 0.000 0.191 218 D C 1.424 177.566 176.300 -0.263 0.000 0.997 218 D CA 1.632 55.534 54.000 -0.165 0.000 0.834 218 D CB -0.310 40.319 40.800 -0.285 0.000 0.956 218 D HN 0.429 nan 8.370 nan 0.000 0.448 219 Y N 0.886 121.146 120.300 -0.067 0.000 2.224 219 Y HA -0.034 4.516 4.550 -0.001 0.000 0.289 219 Y C 2.565 178.260 175.900 -0.341 0.000 1.146 219 Y CA 1.320 59.263 58.100 -0.262 0.000 1.182 219 Y CB -0.317 37.862 38.460 -0.468 0.000 0.983 219 Y HN 0.125 nan 8.280 nan 0.000 0.524 220 E N -0.095 120.052 120.200 -0.088 0.000 2.072 220 E HA -0.193 4.156 4.350 -0.001 0.000 0.191 220 E C 1.491 178.048 176.600 -0.071 0.000 0.985 220 E CA 1.307 57.654 56.400 -0.088 0.000 0.801 220 E CB -0.148 29.612 29.700 0.100 0.000 0.750 220 E HN 0.444 nan 8.360 nan 0.000 0.452 221 D N 0.479 120.848 120.400 -0.051 0.000 2.219 221 D HA -0.082 4.557 4.640 -0.001 0.000 0.205 221 D C 1.222 177.480 176.300 -0.070 0.000 0.970 221 D CA 0.695 54.666 54.000 -0.049 0.000 0.851 221 D CB -0.177 40.597 40.800 -0.043 0.000 0.943 221 D HN 0.082 nan 8.370 nan 0.000 0.488 222 N N -0.089 118.547 118.700 -0.106 0.000 2.322 222 N HA 0.054 4.793 4.740 -0.001 0.000 0.194 222 N C 0.893 176.339 175.510 -0.106 0.000 1.126 222 N CA 0.525 53.515 53.050 -0.100 0.000 0.845 222 N CB 0.957 39.368 38.487 -0.126 0.000 0.976 222 N HN 0.126 nan 8.380 nan 0.000 0.475 223 G N 1.452 110.172 108.800 -0.133 0.000 2.249 223 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.273 223 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.273 223 G C 0.003 174.726 174.900 -0.296 0.000 1.036 223 G CA -0.205 44.800 45.100 -0.158 0.000 0.824 223 G HN 0.225 nan 8.290 nan 0.000 0.504 224 I N 0.968 121.313 120.570 -0.375 0.000 2.352 224 I HA 0.244 4.413 4.170 -0.001 0.000 0.290 224 I C -1.730 174.053 176.117 -0.557 0.000 1.036 224 I CA -3.020 57.964 61.300 -0.528 0.000 1.336 224 I CB 0.374 38.156 38.000 -0.364 0.000 1.407 224 I HN -0.109 nan 8.210 nan 0.000 0.497 225 P HA 0.000 nan 4.420 nan 0.000 0.267 225 P C 0.403 177.656 177.300 -0.078 0.000 1.205 225 P CA 0.097 63.055 63.100 -0.236 0.000 0.765 225 P CB 0.331 31.966 31.700 -0.107 0.000 0.828 226 W N 1.632 122.969 121.300 0.062 0.000 2.392 226 W HA -0.178 4.481 4.660 -0.001 0.000 0.279 226 W C 2.370 178.954 176.519 0.107 0.000 1.225 226 W CA 1.159 58.542 57.345 0.064 0.000 1.233 226 W CB -0.674 28.815 29.460 0.048 0.000 1.122 226 W HN 0.365 nan 8.180 nan 0.000 0.561 227 S N -1.236 114.674 115.700 0.351 0.000 2.442 227 S HA -0.211 4.258 4.470 -0.001 0.000 0.236 227 S C 1.138 175.859 174.600 0.201 0.000 1.007 227 S CA 1.150 59.512 58.200 0.269 0.000 0.965 227 S CB -0.781 62.572 63.200 0.254 0.000 0.773 227 S HN 0.443 nan 8.310 nan 0.000 0.504 228 H N 0.046 119.206 119.070 0.150 0.000 2.519 228 H HA 0.485 5.040 4.556 -0.001 0.000 0.289 228 H C 0.230 175.671 175.328 0.187 0.000 1.040 228 H CA -0.077 56.063 56.048 0.153 0.000 1.165 228 H CB 0.190 30.064 29.762 0.187 0.000 1.462 228 H HN 0.421 nan 8.280 nan 0.000 0.555 232 Y N 3.674 123.919 120.300 -0.091 0.000 2.404 232 Y HA 0.440 4.989 4.550 -0.002 0.000 0.344 232 Y C 0.944 176.725 175.900 -0.199 0.000 0.995 232 Y CA 0.220 58.202 58.100 -0.196 0.000 1.201 232 Y CB 1.460 39.681 38.460 -0.399 0.000 1.151 232 Y HN 1.077 nan 8.280 nan 0.000 0.517 233 V N 3.469 123.007 119.914 -0.627 0.000 3.578 233 V HA 0.740 4.859 4.120 -0.001 0.000 0.290 233 V C 0.691 176.371 176.094 -0.689 0.000 1.376 233 V CA 0.484 62.465 62.300 -0.531 0.000 1.083 233 V CB -0.671 30.982 31.823 -0.283 0.000 0.911 233 V HN 1.250 nan 8.190 nan 0.000 0.433 234 G N 1.214 109.249 108.800 -1.276 0.000 2.343 234 G HA2 0.042 4.001 3.960 -0.001 0.000 0.562 234 G HA3 0.042 4.001 3.960 -0.001 0.000 0.562 234 G C -2.702 172.028 174.900 -0.284 0.000 1.269 234 G CA -0.035 44.595 45.100 -0.783 0.000 1.011 234 G HN 0.143 nan 8.290 nan 0.000 0.498 235 P HA 0.218 nan 4.420 nan 0.000 0.267 235 P C 0.062 177.356 177.300 -0.010 0.000 1.289 235 P CA 0.689 63.800 63.100 0.019 0.000 0.866 235 P CB 0.178 31.904 31.700 0.044 0.000 1.309 236 K N -0.759 119.613 120.400 -0.047 0.000 2.568 236 K HA 0.510 4.829 4.320 -0.001 0.000 0.273 236 K C -1.403 175.163 176.600 -0.056 0.000 0.951 236 K CA -1.017 55.248 56.287 -0.038 0.000 0.854 236 K CB 1.037 33.519 32.500 -0.029 0.000 1.424 236 K HN -0.246 nan 8.250 nan 0.000 0.427 237 I N 2.198 122.742 120.570 -0.043 0.000 2.353 237 I HA 0.317 4.487 4.170 -0.001 0.000 0.293 237 I C -0.153 175.938 176.117 -0.044 0.000 0.992 237 I CA -0.203 61.068 61.300 -0.049 0.000 1.268 237 I CB 1.892 39.871 38.000 -0.036 0.000 1.387 237 I HN 0.886 nan 8.210 nan 0.000 0.478 238 T N 2.028 116.551 114.554 -0.051 0.000 2.883 238 T HA 0.431 4.780 4.350 -0.001 0.000 0.296 238 T C -2.387 172.286 174.700 -0.046 0.000 1.117 238 T CA -1.874 60.200 62.100 -0.043 0.000 1.006 238 T CB 1.954 70.797 68.868 -0.042 0.000 1.191 238 T HN 0.142 nan 8.240 nan 0.000 0.508 239 P HA -0.089 nan 4.420 nan 0.000 0.216 239 P C 1.344 178.615 177.300 -0.048 0.000 1.150 239 P CA 1.179 64.255 63.100 -0.040 0.000 0.843 239 P CB 0.122 31.803 31.700 -0.031 0.000 0.787 240 E N -0.744 119.429 120.200 -0.046 0.000 2.072 240 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 240 E C 1.961 178.521 176.600 -0.067 0.000 0.985 240 E CA 1.069 57.439 56.400 -0.049 0.000 0.801 240 E CB -0.564 29.113 29.700 -0.039 0.000 0.750 240 E HN 0.103 nan 8.360 nan 0.000 0.452 241 V N 1.362 121.231 119.914 -0.075 0.000 2.453 241 V HA -0.207 3.912 4.120 -0.001 0.000 0.247 241 V C 2.241 178.264 176.094 -0.118 0.000 1.048 241 V CA 1.448 63.687 62.300 -0.101 0.000 1.049 241 V CB -0.454 31.305 31.823 -0.107 0.000 0.672 241 V HN 0.185 nan 8.190 nan 0.000 0.457 242 R N -0.167 120.273 120.500 -0.099 0.000 2.105 242 R HA -0.190 4.149 4.340 -0.001 0.000 0.239 242 R C 2.403 178.628 176.300 -0.126 0.000 1.135 242 R CA 1.497 57.531 56.100 -0.110 0.000 0.967 242 R CB -0.345 29.910 30.300 -0.076 0.000 0.861 242 R HN 0.474 nan 8.270 nan 0.000 0.442 243 E N 0.900 121.039 120.200 -0.102 0.000 2.077 243 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 243 E C 1.985 178.507 176.600 -0.130 0.000 0.989 243 E CA 1.228 57.569 56.400 -0.099 0.000 0.800 243 E CB 0.052 29.710 29.700 -0.070 0.000 0.746 243 E HN 0.102 nan 8.360 nan 0.000 0.452 244 V N 1.443 121.278 119.914 -0.132 0.000 2.343 244 V HA -0.261 3.858 4.120 -0.001 0.000 0.247 244 V C 2.598 178.548 176.094 -0.240 0.000 1.051 244 V CA 1.637 63.844 62.300 -0.154 0.000 1.036 244 V CB -0.461 31.289 31.823 -0.122 0.000 0.654 244 V HN 0.244 nan 8.190 nan 0.000 0.451 245 I N -0.587 119.813 120.570 -0.283 0.000 2.226 245 I HA -0.149 4.020 4.170 -0.001 0.000 0.245 245 I C 1.287 177.041 176.117 -0.605 0.000 1.100 245 I CA 0.818 61.836 61.300 -0.469 0.000 1.374 245 I CB -0.367 37.369 38.000 -0.439 0.000 1.057 245 I HN 0.336 nan 8.210 nan 0.000 0.413 249 H N 0.606 119.407 119.070 -0.448 0.000 2.387 249 H HA -0.206 4.349 4.556 -0.001 0.000 0.299 249 H C 1.798 176.908 175.328 -0.363 0.000 1.099 249 H CA 1.762 57.424 56.048 -0.643 0.000 1.315 249 H CB 0.439 29.667 29.762 -0.891 0.000 1.380 249 H HN 0.333 nan 8.280 nan 0.000 0.513 250 E N 1.172 121.286 120.200 -0.143 0.000 2.204 250 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 250 E C 1.616 178.156 176.600 -0.101 0.000 0.989 250 E CA 0.593 56.940 56.400 -0.089 0.000 0.824 250 E CB 0.200 29.847 29.700 -0.088 0.000 0.756 250 E HN 0.377 nan 8.360 nan 0.000 0.477 251 R N -1.071 119.299 120.500 -0.217 0.000 2.320 251 R HA 0.139 4.478 4.340 -0.001 0.000 0.211 251 R C 0.967 177.203 176.300 -0.107 0.000 0.931 251 R CA 0.514 56.456 56.100 -0.263 0.000 1.071 251 R CB 0.542 30.375 30.300 -0.778 0.000 1.025 251 R HN 0.256 nan 8.270 nan 0.000 0.495 252 G N 0.321 109.108 108.800 -0.021 0.000 2.136 252 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.242 252 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.242 252 G C 0.178 175.159 174.900 0.134 0.000 0.989 252 G CA 0.132 45.297 45.100 0.110 0.000 0.682 252 G HN 0.147 nan 8.290 nan 0.000 0.522 258 S N 2.588 118.425 115.700 0.228 0.000 2.429 258 S HA 0.437 4.906 4.470 -0.001 0.000 0.302 258 S C 1.005 175.639 174.600 0.057 0.000 1.115 258 S CA 0.077 58.349 58.200 0.119 0.000 1.095 258 S CB 0.585 63.831 63.200 0.076 0.000 0.987 258 S HN 0.768 nan 8.310 nan 0.000 0.474 259 T N 2.599 117.176 114.554 0.038 0.000 3.129 259 T HA 0.233 4.582 4.350 -0.001 0.000 0.251 259 T C 1.783 176.486 174.700 0.004 0.000 1.117 259 T CA 0.360 62.502 62.100 0.070 0.000 1.034 259 T CB -0.058 68.943 68.868 0.221 0.000 0.968 259 T HN 0.593 nan 8.240 nan 0.000 0.526 260 A N 3.305 126.050 122.820 -0.126 0.000 1.883 260 A HA 0.043 4.362 4.320 -0.001 0.000 0.217 260 A C 0.320 177.841 177.584 -0.105 0.000 1.186 260 A CA 1.234 53.143 52.037 -0.213 0.000 0.624 260 A CB -1.392 17.166 19.000 -0.736 0.000 0.822 260 A HN 0.548 nan 8.150 nan 0.000 0.444 261 P HA 0.050 nan 4.420 nan 0.000 0.245 261 P C 0.917 178.214 177.300 -0.006 0.000 1.203 261 P CA 1.530 64.615 63.100 -0.024 0.000 0.792 261 P CB 0.399 32.098 31.700 -0.002 0.000 0.997 262 S N -0.673 115.025 115.700 -0.003 0.000 3.152 262 S HA 0.139 4.608 4.470 -0.001 0.000 0.173 262 S C 1.446 176.045 174.600 -0.002 0.000 0.751 262 S CA -0.124 58.076 58.200 0.001 0.000 0.933 262 S CB -0.809 62.394 63.200 0.005 0.000 0.877 262 S HN -0.139 nan 8.310 nan 0.000 0.766 263 D N 2.071 122.474 120.400 0.005 0.000 2.264 263 D HA -0.058 4.581 4.640 -0.001 0.000 0.208 263 D C 0.780 177.063 176.300 -0.028 0.000 0.966 263 D CA 1.006 54.981 54.000 -0.043 0.000 0.864 263 D CB -0.436 40.310 40.800 -0.089 0.000 0.933 263 D HN 0.370 nan 8.370 nan 0.000 0.499 264 D N 0.991 121.435 120.400 0.073 0.000 2.309 264 D HA -0.092 4.548 4.640 -0.001 0.000 0.212 264 D C 1.469 177.793 176.300 0.041 0.000 0.968 264 D CA 0.789 54.852 54.000 0.106 0.000 0.882 264 D CB -0.026 40.834 40.800 0.100 0.000 0.918 264 D HN 0.251 nan 8.370 nan 0.000 0.503 265 K N -0.260 120.146 120.400 0.009 0.000 2.374 265 K HA 0.165 4.484 4.320 -0.001 0.000 0.196 265 K C 0.492 177.084 176.600 -0.013 0.000 1.023 265 K CA -0.207 56.081 56.287 0.002 0.000 1.103 265 K CB 0.527 33.027 32.500 0.000 0.000 0.848 265 K HN 0.085 nan 8.250 nan 0.000 0.528 266 L N 1.204 122.407 121.223 -0.034 0.000 2.483 266 L HA -0.060 4.279 4.340 -0.001 0.000 0.275 266 L C 1.746 178.596 176.870 -0.032 0.000 1.220 266 L CA -0.111 54.701 54.840 -0.047 0.000 0.833 266 L CB 0.765 42.773 42.059 -0.086 0.000 1.102 266 L HN 0.163 nan 8.230 nan 0.000 0.490 267 S N -0.791 114.893 115.700 -0.027 0.000 2.436 267 S HA -0.035 4.435 4.470 -0.001 0.000 0.228 267 S C 0.757 175.349 174.600 -0.013 0.000 1.014 267 S CA 0.453 58.644 58.200 -0.016 0.000 0.950 267 S CB -0.339 62.853 63.200 -0.013 0.000 0.784 267 S HN 0.817 nan 8.310 nan 0.000 0.504 268 T N -1.832 112.709 114.554 -0.022 0.000 2.908 268 T HA 0.584 4.933 4.350 -0.001 0.000 0.290 268 T C -2.546 172.141 174.700 -0.021 0.000 1.034 268 T CA -2.109 59.981 62.100 -0.016 0.000 1.010 268 T CB 1.908 70.766 68.868 -0.017 0.000 1.068 268 T HN -0.171 nan 8.240 nan 0.000 0.481 269 P HA -0.063 nan 4.420 nan 0.000 0.218 269 P C 0.982 178.276 177.300 -0.011 0.000 1.148 269 P CA 1.093 64.197 63.100 0.007 0.000 0.822 269 P CB 0.168 31.882 31.700 0.022 0.000 0.784 270 E N -0.434 119.756 120.200 -0.016 0.000 2.072 270 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 270 E C 2.307 178.875 176.600 -0.052 0.000 0.985 270 E CA 1.330 57.716 56.400 -0.022 0.000 0.801 270 E CB -1.088 28.604 29.700 -0.014 0.000 0.750 270 E HN 0.133 nan 8.360 nan 0.000 0.452 271 S N -0.023 115.638 115.700 -0.065 0.000 2.368 271 S HA -0.135 4.334 4.470 -0.001 0.000 0.224 271 S C 1.878 176.374 174.600 -0.174 0.000 1.029 271 S CA 1.046 59.190 58.200 -0.094 0.000 0.988 271 S CB -0.031 63.123 63.200 -0.077 0.000 0.838 271 S HN 0.126 nan 8.310 nan 0.000 0.462 272 R N 0.657 121.033 120.500 -0.207 0.000 2.081 272 R HA -0.022 4.317 4.340 -0.001 0.000 0.235 272 R C 2.616 178.539 176.300 -0.629 0.000 1.131 272 R CA 1.311 57.136 56.100 -0.458 0.000 0.960 272 R CB -0.586 29.531 30.300 -0.305 0.000 0.856 272 R HN 0.488 nan 8.270 nan 0.000 0.436 273 A N 1.444 124.132 122.820 -0.220 0.000 1.902 273 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 273 A C 1.922 179.474 177.584 -0.053 0.000 1.181 273 A CA 1.377 53.395 52.037 -0.032 0.000 0.623 273 A CB -0.344 18.682 19.000 0.043 0.000 0.818 273 A HN 0.323 nan 8.150 nan 0.000 0.443 274 E N -0.209 119.939 120.200 -0.087 0.000 2.058 274 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 274 E C 2.315 178.865 176.600 -0.083 0.000 0.997 274 E CA 1.130 57.492 56.400 -0.063 0.000 0.801 274 E CB -0.315 29.348 29.700 -0.062 0.000 0.746 274 E HN 0.628 nan 8.360 nan 0.000 0.450 275 A N 0.629 123.339 122.820 -0.184 0.000 1.902 275 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 275 A C 1.856 179.389 177.584 -0.085 0.000 1.181 275 A CA 1.300 53.228 52.037 -0.182 0.000 0.623 275 A CB -0.725 18.098 19.000 -0.296 0.000 0.818 275 A HN 0.240 nan 8.150 nan 0.000 0.443 276 Y N 0.124 120.425 120.300 0.001 0.000 2.181 276 Y HA -0.043 4.506 4.550 -0.002 0.000 0.288 276 Y C 1.793 177.696 175.900 0.006 0.000 1.146 276 Y CA 0.476 58.579 58.100 0.005 0.000 1.164 276 Y CB -0.762 37.702 38.460 0.007 0.000 0.982 276 Y HN 0.219 nan 8.280 nan 0.000 0.515 280 I N 1.956 122.563 120.570 0.062 0.000 2.252 280 I HA -0.150 4.019 4.170 -0.001 0.000 0.245 280 I C 2.458 178.602 176.117 0.045 0.000 1.102 280 I CA 1.738 63.070 61.300 0.054 0.000 1.385 280 I CB -1.112 36.917 38.000 0.049 0.000 1.064 280 I HN 0.272 nan 8.210 nan 0.000 0.414 281 R N 0.393 120.915 120.500 0.037 0.000 2.152 281 R HA -0.152 4.187 4.340 -0.001 0.000 0.232 281 R C 1.962 178.279 176.300 0.028 0.000 1.117 281 R CA 0.863 56.980 56.100 0.028 0.000 0.981 281 R CB -0.208 30.104 30.300 0.020 0.000 0.870 281 R HN 0.514 nan 8.270 nan 0.000 0.451 282 Q N -0.899 118.917 119.800 0.027 0.000 2.472 282 Q HA 0.043 4.382 4.340 -0.001 0.000 0.208 282 Q C 0.794 176.814 176.000 0.033 0.000 0.958 282 Q CA 0.648 56.463 55.803 0.019 0.000 0.932 282 Q CB 0.797 29.539 28.738 0.006 0.000 1.007 282 Q HN 0.578 nan 8.270 nan 0.000 0.508 283 G N -0.259 108.577 108.800 0.061 0.000 2.179 283 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.220 283 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.220 283 G C 0.096 175.094 174.900 0.163 0.000 0.990 283 G CA -0.161 45.010 45.100 0.118 0.000 0.646 283 G HN 0.174 nan 8.290 nan 0.000 0.517 284 V N 1.607 121.577 119.914 0.093 0.000 2.715 284 V HA 0.253 4.372 4.120 -0.001 0.000 0.299 284 V C 1.190 177.355 176.094 0.118 0.000 1.054 284 V CA 0.763 63.116 62.300 0.088 0.000 1.077 284 V CB 1.353 33.202 31.823 0.044 0.000 0.972 284 V HN 0.313 nan 8.190 nan 0.000 0.484 285 D N 2.993 123.478 120.400 0.143 0.000 2.324 285 D HA 0.217 4.857 4.640 -0.001 0.000 0.212 285 D C 0.293 176.650 176.300 0.095 0.000 0.984 285 D CA 1.013 55.096 54.000 0.138 0.000 0.885 285 D CB 0.836 41.757 40.800 0.201 0.000 0.996 285 D HN 0.413 nan 8.370 nan 0.000 0.505 286 I N 1.143 121.770 120.570 0.094 0.000 2.569 286 I HA 0.321 4.490 4.170 -0.001 0.000 0.290 286 I C -0.740 175.418 176.117 0.068 0.000 1.088 286 I CA -0.707 60.645 61.300 0.087 0.000 1.047 286 I CB 2.968 41.040 38.000 0.120 0.000 1.237 286 I HN -0.330 nan 8.210 nan 0.000 0.421 287 I N 4.928 125.524 120.570 0.043 0.000 2.339 287 I HA 0.262 4.431 4.170 -0.001 0.000 0.290 287 I C 0.085 176.208 176.117 0.010 0.000 0.994 287 I CA -0.345 60.969 61.300 0.023 0.000 1.191 287 I CB 1.494 39.480 38.000 -0.023 0.000 1.343 287 I HN 0.621 nan 8.210 nan 0.000 0.458 288 E N 5.741 125.961 120.200 0.033 0.000 2.200 288 E HA 0.449 4.798 4.350 -0.001 0.000 0.283 288 E C -1.097 175.505 176.600 0.004 0.000 1.015 288 E CA -0.161 56.257 56.400 0.030 0.000 0.819 288 E CB 1.364 31.090 29.700 0.044 0.000 1.081 288 E HN 0.548 nan 8.360 nan 0.000 0.397 289 S N 3.185 118.896 115.700 0.018 0.000 2.541 289 S HA 0.176 4.645 4.470 -0.001 0.000 0.271 289 S C -0.218 174.432 174.600 0.084 0.000 1.133 289 S CA -0.727 57.473 58.200 -0.000 0.000 0.876 289 S CB 1.474 64.604 63.200 -0.116 0.000 1.105 289 S HN 0.584 nan 8.310 nan 0.000 0.470 290 D N 1.991 122.445 120.400 0.090 0.000 2.348 290 D HA 0.077 4.716 4.640 -0.001 0.000 0.216 290 D C 0.421 176.777 176.300 0.093 0.000 0.970 290 D CA 0.759 54.842 54.000 0.139 0.000 0.889 290 D CB 0.149 41.027 40.800 0.130 0.000 0.912 290 D HN 0.440 nan 8.370 nan 0.000 0.524 291 R N 0.662 121.191 120.500 0.049 0.000 2.989 291 R HA 0.159 4.499 4.340 -0.001 0.000 0.340 291 R C -1.737 174.524 176.300 -0.066 0.000 1.205 291 R CA -0.993 55.119 56.100 0.019 0.000 1.235 291 R CB 1.098 31.444 30.300 0.076 0.000 1.394 291 R HN 0.038 nan 8.270 nan 0.000 0.598 292 P HA -0.172 nan 4.420 nan 0.000 0.218 292 P C 1.166 178.419 177.300 -0.078 0.000 1.148 292 P CA 1.238 64.299 63.100 -0.066 0.000 0.822 292 P CB 0.285 32.001 31.700 0.026 0.000 0.784 293 I N 0.131 120.654 120.570 -0.078 0.000 2.252 293 I HA -0.174 3.995 4.170 -0.001 0.000 0.245 293 I C 2.560 178.613 176.117 -0.107 0.000 1.102 293 I CA 1.367 62.587 61.300 -0.132 0.000 1.385 293 I CB -0.721 37.073 38.000 -0.344 0.000 1.064 293 I HN -0.056 nan 8.210 nan 0.000 0.414 294 E N 0.492 120.644 120.200 -0.080 0.000 2.106 294 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 294 E C 2.382 178.965 176.600 -0.029 0.000 0.984 294 E CA 1.209 57.609 56.400 0.001 0.000 0.806 294 E CB -0.025 29.744 29.700 0.114 0.000 0.750 294 E HN 0.294 nan 8.360 nan 0.000 0.458 295 V N 1.583 121.336 119.914 -0.268 0.000 2.287 295 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 295 V C 2.390 178.405 176.094 -0.132 0.000 1.053 295 V CA 1.945 63.985 62.300 -0.434 0.000 1.027 295 V CB -0.812 30.656 31.823 -0.591 0.000 0.646 295 V HN 0.313 nan 8.190 nan 0.000 0.447 296 A N -0.274 122.496 122.820 -0.082 0.000 1.883 296 A HA -0.273 4.046 4.320 -0.001 0.000 0.217 296 A C 2.178 179.769 177.584 0.012 0.000 1.186 296 A CA 2.067 54.093 52.037 -0.017 0.000 0.624 296 A CB -0.559 18.453 19.000 0.020 0.000 0.822 296 A HN 0.639 nan 8.150 nan 0.000 0.444 297 E N -0.358 119.855 120.200 0.022 0.000 2.110 297 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 297 E C 2.291 178.923 176.600 0.053 0.000 0.988 297 E CA 0.971 57.397 56.400 0.042 0.000 0.804 297 E CB -0.296 29.429 29.700 0.040 0.000 0.745 297 E HN 0.632 nan 8.360 nan 0.000 0.458 298 A N 1.685 124.552 122.820 0.079 0.000 1.930 298 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 298 A C 2.202 179.834 177.584 0.080 0.000 1.175 298 A CA 1.187 53.291 52.037 0.111 0.000 0.627 298 A CB -0.585 18.561 19.000 0.243 0.000 0.815 298 A HN 0.408 nan 8.150 nan 0.000 0.443 299 I N -1.865 118.740 120.570 0.058 0.000 3.956 299 I HA 0.087 4.256 4.170 -0.001 0.000 0.333 299 I C 1.785 177.910 176.117 0.014 0.000 1.302 299 I CA 0.978 62.300 61.300 0.037 0.000 1.122 299 I CB -0.069 37.950 38.000 0.031 0.000 1.013 299 I HN 0.232 nan 8.210 nan 0.000 0.405 300 S N 1.984 117.693 115.700 0.014 0.000 2.374 300 S HA -0.249 4.220 4.470 -0.001 0.000 0.227 300 S C 2.107 176.704 174.600 -0.006 0.000 1.037 300 S CA 1.732 59.933 58.200 0.001 0.000 1.024 300 S CB -1.106 62.102 63.200 0.013 0.000 0.861 300 S HN 0.740 nan 8.310 nan 0.000 0.456 301 S N 1.477 117.179 115.700 0.004 0.000 2.555 301 S HA 0.182 4.652 4.470 -0.001 0.000 0.230 301 S C 1.537 176.134 174.600 -0.005 0.000 0.978 301 S CA 0.500 58.699 58.200 -0.000 0.000 0.934 301 S CB -0.717 62.486 63.200 0.006 0.000 0.766 301 S HN 0.593 nan 8.310 nan 0.000 0.533 302 L N 0.746 121.966 121.223 -0.005 0.000 2.607 302 L HA 0.339 4.678 4.340 -0.001 0.000 0.228 302 L C -0.094 176.761 176.870 -0.026 0.000 1.123 302 L CA -0.232 54.603 54.840 -0.008 0.000 0.890 302 L CB -0.112 41.950 42.059 0.004 0.000 1.103 302 L HN 0.278 nan 8.230 nan 0.000 0.468 303 I N 2.364 122.911 120.570 -0.039 0.000 2.379 303 I HA 0.185 4.354 4.170 -0.001 0.000 0.290 303 I C -1.822 174.256 176.117 -0.067 0.000 1.063 303 I CA -2.401 58.858 61.300 -0.069 0.000 1.351 303 I CB -0.048 37.896 38.000 -0.093 0.000 1.410 303 I HN -0.135 nan 8.210 nan 0.000 0.505 304 P HA 0.069 nan 4.420 nan 0.000 0.271 304 P C 0.953 178.214 177.300 -0.065 0.000 1.218 304 P CA -0.202 62.862 63.100 -0.059 0.000 0.780 304 P CB 1.329 32.993 31.700 -0.059 0.000 0.901 305 V N 1.714 121.598 119.914 -0.050 0.000 2.379 305 V HA -0.071 4.048 4.120 -0.001 0.000 0.245 305 V C 0.618 176.685 176.094 -0.045 0.000 1.044 305 V CA 1.773 64.045 62.300 -0.047 0.000 1.036 305 V CB -0.165 31.638 31.823 -0.034 0.000 0.664 305 V HN 0.543 nan 8.190 nan 0.000 0.453 306 S N 0.328 116.004 115.700 -0.040 0.000 2.451 306 S HA 0.691 5.160 4.470 -0.001 0.000 0.301 306 S C -0.503 174.074 174.600 -0.038 0.000 1.116 306 S CA -0.093 58.086 58.200 -0.036 0.000 1.093 306 S CB 1.450 64.632 63.200 -0.031 0.000 1.017 306 S HN 0.604 nan 8.310 nan 0.000 0.482 307 S N 1.188 116.869 115.700 -0.031 0.000 2.542 307 S HA 0.296 4.765 4.470 -0.001 0.000 0.276 307 S C 0.898 175.493 174.600 -0.009 0.000 1.148 307 S CA -0.249 57.935 58.200 -0.027 0.000 0.886 307 S CB 0.968 64.151 63.200 -0.028 0.000 1.109 307 S HN 0.735 nan 8.310 nan 0.000 0.458 308 S N 3.195 118.886 115.700 -0.015 0.000 2.465 308 S HA -0.053 4.416 4.470 -0.001 0.000 0.241 308 S C 1.104 175.734 174.600 0.051 0.000 1.000 308 S CA 0.731 58.929 58.200 -0.002 0.000 0.964 308 S CB -0.303 62.890 63.200 -0.011 0.000 0.763 308 S HN 0.642 nan 8.310 nan 0.000 0.512 309 K N 0.843 121.311 120.400 0.113 0.000 2.374 309 K HA 0.263 4.582 4.320 -0.001 0.000 0.196 309 K C 2.027 178.867 176.600 0.399 0.000 1.023 309 K CA 0.664 57.143 56.287 0.320 0.000 1.103 309 K CB -0.589 32.075 32.500 0.274 0.000 0.848 309 K HN 0.481 nan 8.250 nan 0.000 0.528 310 G N 3.116 112.034 108.800 0.195 0.000 2.450 310 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.220 310 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.220 310 G C 1.467 176.485 174.900 0.198 0.000 1.130 310 G CA 0.937 46.155 45.100 0.196 0.000 0.760 310 G HN 0.469 nan 8.290 nan 0.000 0.557 311 K N -0.519 119.868 120.400 -0.022 0.000 2.360 311 K HA 0.040 4.359 4.320 -0.001 0.000 0.201 311 K C 1.511 177.967 176.600 -0.240 0.000 1.046 311 K CA 0.858 57.026 56.287 -0.197 0.000 0.945 311 K CB -0.348 31.909 32.500 -0.405 0.000 0.750 311 K HN 0.289 nan 8.250 nan 0.000 0.464 312 F N 0.562 120.545 119.950 0.055 0.000 2.811 312 F HA 0.265 4.791 4.527 -0.001 0.000 0.301 312 F C 0.030 175.579 175.800 -0.418 0.000 1.151 312 F CA -0.272 57.617 58.000 -0.186 0.000 1.412 312 F CB -0.046 38.857 39.000 -0.162 0.000 1.113 312 F HN -0.164 nan 8.300 nan 0.000 0.579 313 F N -1.127 118.892 119.950 0.115 0.000 2.495 313 F HA 0.576 5.102 4.527 -0.001 0.000 0.327 313 F C 0.413 176.218 175.800 0.008 0.000 1.103 313 F CA -0.666 57.371 58.000 0.062 0.000 0.949 313 F CB 1.739 40.783 39.000 0.074 0.000 1.142 313 F HN -0.341 nan 8.300 nan 0.000 0.457 314 S N 0.294 116.084 115.700 0.150 0.000 2.843 314 S HA 0.806 5.275 4.470 -0.001 0.000 0.301 314 S C -1.098 173.536 174.600 0.055 0.000 1.206 314 S CA -0.313 57.930 58.200 0.071 0.000 0.875 314 S CB 1.469 64.674 63.200 0.009 0.000 1.248 314 S HN 0.772 nan 8.310 nan 0.000 0.555 315 T N 0.214 114.780 114.554 0.021 0.000 2.896 315 T HA 0.776 5.125 4.350 -0.001 0.000 0.297 315 T C -1.273 173.422 174.700 -0.009 0.000 1.108 315 T CA -0.608 61.500 62.100 0.013 0.000 1.004 315 T CB 1.439 70.316 68.868 0.015 0.000 1.159 315 T HN 0.504 nan 8.240 nan 0.000 0.499 316 L N 0.000 121.217 121.223 -0.010 0.000 2.949 316 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 316 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 316 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 316 L HN 0.000 nan 8.230 nan 0.000 0.502