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 3mt1_1_A DATA FIRST_RESID 2 DATA SEQUENCE IETPYYLIDK AKLTRNXERI AHVREKSGAK ALLALKCFAT WSVFDLXRDY DATA SEQUENCE XDGTTSSSLF EVRLGRERFG KETHAYSVAY GDNEIDEVVS HADKIIFNSI DATA SEQUENCE SQLERFADKA AGIARGLRLN PQXXXXXXXX XXXXXXXXRL GEWDVPKVER DATA SEQUENCE VXDRINGFXI HNNXXNKDFG LFDRXLGEIE ERFGALIARV DWVSLGGGIH DATA SEQUENCE FTGDDYPVDA FSARLRAFSD RYGVQIYLEP GEASITKSTT LEVTVLDTLY DATA SEQUENCE NGKNLAIVDS SIEAHXLDLL IYRETAKVLP NEGSHSYXIC GKSCLAGDVF DATA SEQUENCE GEFRFAEELK VGDRISFQDA AGYTXVKKNW FNGVKXPAIA IRELDGSVRT DATA SEQUENCE VREFTYADYE QSLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.034 176.117 -0.139 0.000 1.063 2 I CA 0.000 61.129 61.300 -0.285 0.000 1.566 2 I CB 0.000 37.910 38.000 -0.150 0.000 1.214 3 E N 2.984 123.125 120.200 -0.098 0.000 2.290 3 E HA 0.200 4.547 4.350 -0.006 0.000 0.277 3 E C -0.393 176.305 176.600 0.163 0.000 1.035 3 E CA 0.167 56.582 56.400 0.025 0.000 0.873 3 E CB 0.794 30.498 29.700 0.008 0.000 1.029 3 E HN 0.350 nan 8.360 nan 0.000 0.419 4 T N 2.238 116.903 114.554 0.185 0.000 2.899 4 T HA 0.339 4.686 4.350 -0.006 0.000 0.295 4 T C -2.231 172.513 174.700 0.074 0.000 1.033 4 T CA -1.601 60.593 62.100 0.158 0.000 1.084 4 T CB 1.193 70.068 68.868 0.012 0.000 0.979 4 T HN 0.225 nan 8.240 nan 0.000 0.532 5 P HA 0.377 nan 4.420 nan 0.000 0.279 5 P C -1.419 175.874 177.300 -0.012 0.000 1.252 5 P CA -0.504 62.537 63.100 -0.099 0.000 0.811 5 P CB 0.230 31.805 31.700 -0.207 0.000 1.035 6 Y N -2.160 118.001 120.300 -0.231 0.000 2.521 6 Y HA 0.550 5.097 4.550 -0.006 0.000 0.332 6 Y C -1.347 174.407 175.900 -0.244 0.000 1.121 6 Y CA -1.561 56.421 58.100 -0.197 0.000 1.037 6 Y CB 0.366 38.780 38.460 -0.076 0.000 1.330 6 Y HN 0.179 nan 8.280 nan 0.000 0.452 7 Y N 3.148 123.514 120.300 0.109 0.000 2.319 7 Y HA 0.484 5.031 4.550 -0.005 0.000 0.328 7 Y C -0.347 175.640 175.900 0.144 0.000 1.133 7 Y CA -0.552 57.589 58.100 0.068 0.000 1.265 7 Y CB 1.245 39.744 38.460 0.065 0.000 1.218 7 Y HN 0.628 nan 8.280 nan 0.000 0.508 8 L N 5.137 126.506 121.223 0.244 0.000 2.342 8 L HA 0.536 4.873 4.340 -0.006 0.000 0.276 8 L C -1.323 175.633 176.870 0.143 0.000 0.997 8 L CA -0.533 54.430 54.840 0.205 0.000 0.838 8 L CB 0.444 42.615 42.059 0.187 0.000 1.224 8 L HN 0.470 nan 8.230 nan 0.000 0.416 9 I N 4.282 124.929 120.570 0.128 0.000 2.342 9 I HA 0.274 4.440 4.170 -0.006 0.000 0.291 9 I C -0.047 176.105 176.117 0.059 0.000 1.010 9 I CA -0.081 61.278 61.300 0.098 0.000 1.308 9 I CB 1.045 39.119 38.000 0.123 0.000 1.400 9 I HN 0.484 nan 8.210 nan 0.000 0.488 10 D N 6.115 126.535 120.400 0.033 0.000 2.347 10 D HA 0.143 4.780 4.640 -0.006 0.000 0.235 10 D C 1.004 177.305 176.300 0.002 0.000 1.149 10 D CA -0.131 53.878 54.000 0.015 0.000 0.850 10 D CB 0.978 41.781 40.800 0.004 0.000 1.061 10 D HN 0.380 nan 8.370 nan 0.000 0.487 11 K N 2.324 122.729 120.400 0.009 0.000 2.113 11 K HA -0.199 4.118 4.320 -0.006 0.000 0.208 11 K C 1.632 178.226 176.600 -0.010 0.000 1.047 11 K CA 1.305 57.595 56.287 0.006 0.000 0.928 11 K CB 0.081 32.592 32.500 0.018 0.000 0.716 11 K HN 0.478 nan 8.250 nan 0.000 0.446 12 A N 1.544 124.358 122.820 -0.010 0.000 1.898 12 A HA -0.181 4.136 4.320 -0.006 0.000 0.216 12 A C 1.947 179.509 177.584 -0.036 0.000 1.181 12 A CA 1.471 53.498 52.037 -0.016 0.000 0.620 12 A CB -0.234 18.760 19.000 -0.009 0.000 0.819 12 A HN 0.186 nan 8.150 nan 0.000 0.442 13 K N -1.014 119.363 120.400 -0.038 0.000 2.057 13 K HA -0.056 4.261 4.320 -0.006 0.000 0.206 13 K C 1.893 178.442 176.600 -0.085 0.000 1.050 13 K CA 1.195 57.449 56.287 -0.055 0.000 0.935 13 K CB -0.316 32.155 32.500 -0.048 0.000 0.715 13 K HN 0.336 nan 8.250 nan 0.000 0.439 14 L N 1.274 122.446 121.223 -0.086 0.000 2.012 14 L HA -0.219 4.117 4.340 -0.006 0.000 0.210 14 L C 2.049 178.828 176.870 -0.152 0.000 1.073 14 L CA 1.905 56.672 54.840 -0.121 0.000 0.748 14 L CB -0.781 41.225 42.059 -0.089 0.000 0.891 14 L HN 0.188 nan 8.230 nan 0.000 0.431 15 T N -0.522 113.957 114.554 -0.125 0.000 2.624 15 T HA -0.328 4.018 4.350 -0.006 0.000 0.268 15 T C 1.982 176.564 174.700 -0.197 0.000 1.041 15 T CA 1.887 63.883 62.100 -0.173 0.000 1.159 15 T CB -0.400 68.428 68.868 -0.066 0.000 0.863 15 T HN 0.352 nan 8.240 nan 0.000 0.434 16 R N 1.460 121.890 120.500 -0.116 0.000 2.119 16 R HA -0.127 4.209 4.340 -0.006 0.000 0.246 16 R C 0.661 176.893 176.300 -0.113 0.000 1.146 16 R CA 1.330 57.376 56.100 -0.091 0.000 0.962 16 R CB -0.384 29.878 30.300 -0.064 0.000 0.863 16 R HN 0.359 nan 8.270 nan 0.000 0.442 20 R N 0.952 121.519 120.500 0.112 0.000 2.090 20 R HA 0.197 4.533 4.340 -0.006 0.000 0.228 20 R C 2.440 178.863 176.300 0.206 0.000 1.110 20 R CA 1.036 57.240 56.100 0.174 0.000 0.973 20 R CB -0.020 30.328 30.300 0.080 0.000 0.869 20 R HN 0.070 nan 8.270 nan 0.000 0.440 21 I N 0.883 121.547 120.570 0.158 0.000 2.226 21 I HA -0.286 3.881 4.170 -0.006 0.000 0.245 21 I C 2.599 178.799 176.117 0.138 0.000 1.100 21 I CA 1.295 62.713 61.300 0.198 0.000 1.374 21 I CB -0.352 37.756 38.000 0.182 0.000 1.057 21 I HN 0.183 nan 8.210 nan 0.000 0.413 22 A N 0.156 123.053 122.820 0.128 0.000 1.917 22 A HA -0.301 4.015 4.320 -0.006 0.000 0.219 22 A C 2.045 179.596 177.584 -0.054 0.000 1.182 22 A CA 2.145 54.214 52.037 0.053 0.000 0.633 22 A CB -1.125 17.923 19.000 0.081 0.000 0.819 22 A HN 0.481 nan 8.150 nan 0.000 0.448 23 H N -1.259 117.856 119.070 0.076 0.000 2.326 23 H HA -0.038 4.515 4.556 -0.006 0.000 0.301 23 H C 2.109 177.454 175.328 0.029 0.000 1.081 23 H CA 1.554 57.632 56.048 0.051 0.000 1.334 23 H CB -0.191 29.602 29.762 0.051 0.000 1.385 23 H HN 0.233 nan 8.280 nan 0.000 0.504 24 V N 0.865 120.859 119.914 0.135 0.000 2.332 24 V HA -0.290 3.827 4.120 -0.006 0.000 0.248 24 V C 2.279 178.355 176.094 -0.029 0.000 1.055 24 V CA 1.908 64.225 62.300 0.028 0.000 1.038 24 V CB -0.402 31.363 31.823 -0.098 0.000 0.651 24 V HN 0.368 nan 8.190 nan 0.000 0.450 25 R N -0.276 120.211 120.500 -0.022 0.000 2.083 25 R HA -0.205 4.132 4.340 -0.006 0.000 0.237 25 R C 2.356 178.637 176.300 -0.032 0.000 1.137 25 R CA 1.987 58.065 56.100 -0.036 0.000 0.951 25 R CB -0.293 29.999 30.300 -0.013 0.000 0.851 25 R HN 0.615 nan 8.270 nan 0.000 0.434 26 E N 0.285 120.475 120.200 -0.017 0.000 2.072 26 E HA -0.140 4.207 4.350 -0.006 0.000 0.190 26 E C 1.909 178.508 176.600 -0.001 0.000 0.982 26 E CA 1.078 57.470 56.400 -0.013 0.000 0.803 26 E CB 0.141 29.829 29.700 -0.020 0.000 0.755 26 E HN 0.239 nan 8.360 nan 0.000 0.453 27 K N 0.329 120.739 120.400 0.016 0.000 2.097 27 K HA -0.082 4.234 4.320 -0.006 0.000 0.205 27 K C 2.374 178.963 176.600 -0.018 0.000 1.050 27 K CA 1.498 57.794 56.287 0.014 0.000 0.938 27 K CB -0.002 32.521 32.500 0.039 0.000 0.718 27 K HN 0.081 nan 8.250 nan 0.000 0.442 28 S N -1.041 114.631 115.700 -0.047 0.000 2.470 28 S HA 0.105 4.572 4.470 -0.006 0.000 0.222 28 S C 1.666 176.229 174.600 -0.063 0.000 1.024 28 S CA 0.574 58.721 58.200 -0.089 0.000 0.931 28 S CB 0.403 63.502 63.200 -0.168 0.000 0.791 28 S HN 0.416 nan 8.310 nan 0.000 0.513 29 G N 1.215 109.985 108.800 -0.051 0.000 2.205 29 G HA2 -0.152 3.804 3.960 -0.006 0.000 0.261 29 G HA3 -0.152 3.804 3.960 -0.006 0.000 0.261 29 G C 0.314 175.171 174.900 -0.070 0.000 0.980 29 G CA 0.169 45.243 45.100 -0.044 0.000 0.632 29 G HN 1.298 nan 8.290 nan 0.000 0.533 30 A N -0.148 122.617 122.820 -0.093 0.000 2.304 30 A HA 0.723 5.040 4.320 -0.006 0.000 0.271 30 A C 0.409 177.907 177.584 -0.143 0.000 1.091 30 A CA 0.188 52.150 52.037 -0.125 0.000 0.812 30 A CB 0.544 19.474 19.000 -0.118 0.000 1.056 30 A HN 0.384 nan 8.150 nan 0.000 0.489 31 K N 0.243 120.508 120.400 -0.224 0.000 2.159 31 K HA 0.589 4.906 4.320 -0.006 0.000 0.266 31 K C -0.574 175.999 176.600 -0.044 0.000 0.975 31 K CA -0.260 55.924 56.287 -0.171 0.000 0.865 31 K CB 2.001 34.310 32.500 -0.318 0.000 1.087 31 K HN 0.734 nan 8.250 nan 0.000 0.446 32 A N 4.247 127.079 122.820 0.020 0.000 2.287 32 A HA 0.516 4.833 4.320 -0.006 0.000 0.317 32 A C -0.782 176.829 177.584 0.046 0.000 1.220 32 A CA -0.749 51.330 52.037 0.070 0.000 0.835 32 A CB 0.221 19.284 19.000 0.104 0.000 1.180 32 A HN 0.642 nan 8.150 nan 0.000 0.500 33 L N 2.721 123.951 121.223 0.012 0.000 2.329 33 L HA 0.438 4.775 4.340 -0.006 0.000 0.279 33 L C -0.283 176.514 176.870 -0.123 0.000 1.014 33 L CA -1.058 53.716 54.840 -0.111 0.000 0.814 33 L CB 1.656 43.601 42.059 -0.190 0.000 1.257 33 L HN 0.686 nan 8.230 nan 0.000 0.424 34 L N 3.309 124.380 121.223 -0.254 0.000 2.462 34 L HA 0.299 4.636 4.340 -0.006 0.000 0.272 34 L C 0.446 177.223 176.870 -0.155 0.000 1.166 34 L CA 0.256 54.973 54.840 -0.205 0.000 0.880 34 L CB 0.809 42.680 42.059 -0.314 0.000 1.142 34 L HN 0.707 nan 8.230 nan 0.000 0.473 35 A N 6.532 129.318 122.820 -0.056 0.000 2.437 35 A HA 0.301 4.617 4.320 -0.006 0.000 0.303 35 A C 1.038 178.629 177.584 0.011 0.000 1.324 35 A CA -0.348 51.685 52.037 -0.007 0.000 0.983 35 A CB -0.409 18.610 19.000 0.030 0.000 1.142 35 A HN 0.967 nan 8.150 nan 0.000 0.541 36 L N 2.558 123.794 121.223 0.021 0.000 2.275 36 L HA -0.170 4.167 4.340 -0.006 0.000 0.215 36 L C 2.633 179.544 176.870 0.069 0.000 1.119 36 L CA 1.503 56.388 54.840 0.076 0.000 0.790 36 L CB -0.336 41.776 42.059 0.088 0.000 0.919 36 L HN 0.913 nan 8.230 nan 0.000 0.443 37 K N -0.325 120.118 120.400 0.073 0.000 2.280 37 K HA -0.212 4.105 4.320 -0.006 0.000 0.202 37 K C 2.161 178.745 176.600 -0.027 0.000 1.047 37 K CA 1.669 58.016 56.287 0.101 0.000 0.942 37 K CB -0.631 31.987 32.500 0.196 0.000 0.739 37 K HN 0.350 nan 8.250 nan 0.000 0.457 38 C N -0.096 119.062 119.300 -0.236 0.000 2.524 38 C HA 0.292 4.748 4.460 -0.006 0.000 0.284 38 C C 0.261 175.087 174.990 -0.273 0.000 1.346 38 C CA -0.265 58.279 59.018 -0.790 0.000 1.739 38 C CB -0.298 27.015 27.740 -0.712 0.000 2.119 38 C HN 0.532 nan 8.230 nan 0.000 0.501 39 F N -0.386 119.446 119.950 -0.197 0.000 2.605 39 F HA 0.628 5.152 4.527 -0.006 0.000 0.320 39 F C -0.196 175.662 175.800 0.098 0.000 1.159 39 F CA 0.114 58.072 58.000 -0.070 0.000 0.999 39 F CB 1.436 40.403 39.000 -0.056 0.000 1.258 39 F HN 0.034 nan 8.300 nan 0.000 0.464 40 A N 3.278 125.873 122.820 -0.376 0.000 2.592 40 A HA 0.275 4.592 4.320 -0.006 0.000 0.290 40 A C -0.116 177.233 177.584 -0.392 0.000 0.998 40 A CA -0.107 51.892 52.037 -0.062 0.000 0.983 40 A CB -0.276 18.754 19.000 0.049 0.000 1.240 40 A HN 0.519 nan 8.150 nan 0.000 0.535 41 T N 2.606 116.546 114.554 -1.023 0.000 2.840 41 T HA 0.038 4.385 4.350 -0.006 0.000 0.276 41 T C 1.156 175.337 174.700 -0.865 0.000 0.912 41 T CA -0.096 61.474 62.100 -0.883 0.000 1.116 41 T CB -0.539 67.775 68.868 -0.924 0.000 0.895 41 T HN 0.676 nan 8.240 nan 0.000 0.570 42 W N 2.081 122.859 121.300 -0.870 0.000 2.595 42 W HA -0.040 4.617 4.660 -0.006 0.000 0.257 42 W C 1.236 177.313 176.519 -0.736 0.000 1.267 42 W CA 0.473 56.975 57.345 -1.406 0.000 1.300 42 W CB -1.190 27.762 29.460 -0.846 0.000 1.120 42 W HN 0.659 nan 8.180 nan 0.000 0.618 43 S N 1.498 116.768 115.700 -0.717 0.000 2.595 43 S HA -0.050 4.417 4.470 -0.006 0.000 0.235 43 S C 1.335 175.852 174.600 -0.138 0.000 0.974 43 S CA 0.931 58.886 58.200 -0.410 0.000 0.942 43 S CB -0.900 61.969 63.200 -0.551 0.000 0.766 43 S HN 0.313 nan 8.310 nan 0.000 0.536 44 V N -4.349 115.528 119.914 -0.062 0.000 3.330 44 V HA 0.468 4.585 4.120 -0.006 0.000 0.309 44 V C 1.180 177.467 176.094 0.320 0.000 1.481 44 V CA -0.429 61.949 62.300 0.131 0.000 1.068 44 V CB -1.115 30.819 31.823 0.185 0.000 0.935 44 V HN 0.202 nan 8.190 nan 0.000 0.453 45 F N 3.568 123.606 119.950 0.146 0.000 2.171 45 F HA -0.046 4.478 4.527 -0.005 0.000 0.300 45 F C 2.464 178.184 175.800 -0.133 0.000 1.090 45 F CA 1.470 59.490 58.000 0.034 0.000 1.293 45 F CB -0.854 38.208 39.000 0.103 0.000 1.013 45 F HN 0.493 nan 8.300 nan 0.000 0.486 46 D N 0.696 121.187 120.400 0.152 0.000 2.172 46 D HA -0.235 4.402 4.640 -0.006 0.000 0.196 46 D C 1.408 177.727 176.300 0.032 0.000 0.999 46 D CA 0.709 54.738 54.000 0.048 0.000 0.856 46 D CB -0.951 39.886 40.800 0.062 0.000 0.934 46 D HN 0.297 nan 8.370 nan 0.000 0.453 50 D N 0.868 121.209 120.400 -0.099 0.000 2.309 50 D HA 0.029 4.666 4.640 -0.006 0.000 0.212 50 D C -0.099 176.009 176.300 -0.320 0.000 0.968 50 D CA 1.326 55.184 54.000 -0.236 0.000 0.882 50 D CB -0.004 40.573 40.800 -0.372 0.000 0.918 50 D HN 0.263 nan 8.370 nan 0.000 0.503 54 G N 0.755 109.580 108.800 0.042 0.000 2.347 54 G HA2 0.284 4.241 3.960 -0.006 0.000 0.224 54 G HA3 0.284 4.241 3.960 -0.006 0.000 0.224 54 G C -1.065 173.470 174.900 -0.609 0.000 1.318 54 G CA 0.160 45.174 45.100 -0.143 0.000 1.016 54 G HN 0.218 nan 8.290 nan 0.000 0.469 55 T N -2.676 111.566 114.554 -0.521 0.000 2.896 55 T HA 0.730 5.077 4.350 -0.006 0.000 0.297 55 T C -0.752 173.786 174.700 -0.271 0.000 1.108 55 T CA 0.138 61.926 62.100 -0.520 0.000 1.004 55 T CB 2.125 70.626 68.868 -0.612 0.000 1.159 55 T HN 1.321 nan 8.240 nan 0.000 0.499 56 T N 0.841 115.290 114.554 -0.175 0.000 2.824 56 T HA 0.689 5.035 4.350 -0.006 0.000 0.282 56 T C -0.776 173.940 174.700 0.027 0.000 0.993 56 T CA -0.338 61.737 62.100 -0.042 0.000 0.967 56 T CB 0.987 69.851 68.868 -0.007 0.000 0.960 56 T HN 0.740 nan 8.240 nan 0.000 0.441 57 S N 1.626 117.376 115.700 0.083 0.000 2.671 57 S HA 0.689 5.155 4.470 -0.006 0.000 0.299 57 S C 0.032 174.724 174.600 0.152 0.000 1.116 57 S CA -0.739 57.521 58.200 0.101 0.000 0.912 57 S CB 1.845 65.093 63.200 0.080 0.000 1.130 57 S HN 0.854 nan 8.310 nan 0.000 0.501 58 S N -0.520 115.253 115.700 0.121 0.000 3.041 58 S HA 0.497 4.964 4.470 -0.006 0.000 0.250 58 S C -0.374 174.222 174.600 -0.005 0.000 0.898 58 S CA -0.178 58.074 58.200 0.087 0.000 1.100 58 S CB -0.364 62.935 63.200 0.166 0.000 1.149 58 S HN 0.930 nan 8.310 nan 0.000 0.540 59 S N 0.004 115.718 115.700 0.023 0.000 2.595 59 S HA 0.550 5.017 4.470 -0.006 0.000 0.270 59 S C 0.171 174.795 174.600 0.040 0.000 1.145 59 S CA -0.636 57.556 58.200 -0.012 0.000 0.825 59 S CB 0.593 63.781 63.200 -0.019 0.000 1.107 59 S HN 0.416 nan 8.310 nan 0.000 0.461 60 L N 0.858 122.077 121.223 -0.007 0.000 1.989 60 L HA 0.146 4.483 4.340 -0.006 0.000 0.211 60 L C 1.943 178.951 176.870 0.230 0.000 1.071 60 L CA 2.069 56.950 54.840 0.070 0.000 0.749 60 L CB -1.278 40.770 42.059 -0.018 0.000 0.890 60 L HN 0.769 nan 8.230 nan 0.000 0.431 61 F N 0.560 120.521 119.950 0.018 0.000 2.161 61 F HA -0.184 4.340 4.527 -0.006 0.000 0.300 61 F C 2.595 178.392 175.800 -0.006 0.000 1.089 61 F CA 1.394 59.395 58.000 0.001 0.000 1.282 61 F CB -1.108 37.900 39.000 0.015 0.000 1.010 61 F HN 0.318 nan 8.300 nan 0.000 0.485 62 E N -0.453 119.877 120.200 0.217 0.000 2.072 62 E HA -0.149 4.198 4.350 -0.006 0.000 0.191 62 E C 2.412 179.061 176.600 0.082 0.000 0.985 62 E CA 1.115 57.595 56.400 0.133 0.000 0.801 62 E CB -0.467 29.303 29.700 0.116 0.000 0.750 62 E HN 0.194 nan 8.360 nan 0.000 0.452 63 V N 1.421 121.381 119.914 0.077 0.000 2.515 63 V HA -0.233 3.884 4.120 -0.006 0.000 0.250 63 V C 2.417 178.482 176.094 -0.049 0.000 1.058 63 V CA 1.923 64.249 62.300 0.043 0.000 1.064 63 V CB -0.249 31.624 31.823 0.084 0.000 0.675 63 V HN 0.146 nan 8.190 nan 0.000 0.461 64 R N -0.522 119.906 120.500 -0.121 0.000 2.066 64 R HA -0.127 4.209 4.340 -0.006 0.000 0.232 64 R C 2.258 178.421 176.300 -0.228 0.000 1.131 64 R CA 2.135 57.990 56.100 -0.409 0.000 0.955 64 R CB -0.523 29.575 30.300 -0.338 0.000 0.851 64 R HN 0.495 nan 8.270 nan 0.000 0.432 65 L N 0.755 121.921 121.223 -0.095 0.000 2.043 65 L HA -0.058 4.279 4.340 -0.006 0.000 0.212 65 L C 2.172 179.082 176.870 0.068 0.000 1.075 65 L CA 2.400 57.219 54.840 -0.036 0.000 0.752 65 L CB -0.901 41.186 42.059 0.045 0.000 0.891 65 L HN 0.369 nan 8.230 nan 0.000 0.432 66 G N -0.995 107.836 108.800 0.052 0.000 2.418 66 G HA2 -0.350 3.606 3.960 -0.006 0.000 0.217 66 G HA3 -0.350 3.606 3.960 -0.006 0.000 0.217 66 G C 1.716 176.653 174.900 0.060 0.000 1.158 66 G CA 0.862 45.986 45.100 0.040 0.000 0.771 66 G HN 0.400 nan 8.290 nan 0.000 0.545 67 R N 0.876 121.378 120.500 0.004 0.000 2.075 67 R HA 0.052 4.389 4.340 -0.006 0.000 0.232 67 R C 2.269 178.587 176.300 0.029 0.000 1.126 67 R CA 1.810 57.925 56.100 0.025 0.000 0.963 67 R CB -0.489 29.826 30.300 0.024 0.000 0.858 67 R HN 0.462 nan 8.270 nan 0.000 0.435 68 E N -0.818 119.367 120.200 -0.026 0.000 2.230 68 E HA 0.023 4.370 4.350 -0.006 0.000 0.192 68 E C 1.501 178.100 176.600 -0.002 0.000 0.987 68 E CA 0.456 56.832 56.400 -0.041 0.000 0.841 68 E CB 0.302 29.927 29.700 -0.125 0.000 0.783 68 E HN 0.150 nan 8.360 nan 0.000 0.481 69 R N -1.214 119.341 120.500 0.093 0.000 2.369 69 R HA 0.146 4.483 4.340 -0.006 0.000 0.210 69 R C 1.231 177.781 176.300 0.416 0.000 0.881 69 R CA 0.226 56.457 56.100 0.218 0.000 1.031 69 R CB 0.125 30.568 30.300 0.237 0.000 1.184 69 R HN 0.135 nan 8.270 nan 0.000 0.581 70 F N 0.488 120.539 119.950 0.169 0.000 2.490 70 F HA 0.359 4.883 4.527 -0.005 0.000 0.280 70 F C 1.286 177.083 175.800 -0.005 0.000 1.030 70 F CA 1.212 59.217 58.000 0.009 0.000 1.367 70 F CB 0.227 39.039 39.000 -0.313 0.000 1.131 70 F HN 0.231 nan 8.300 nan 0.000 0.632 71 G N 1.556 110.528 108.800 0.286 0.000 2.553 71 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.242 71 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.242 71 G C 0.223 175.254 174.900 0.219 0.000 1.277 71 G CA -0.095 45.112 45.100 0.177 0.000 0.910 71 G HN 0.566 nan 8.290 nan 0.000 0.576 72 K N -1.324 119.159 120.400 0.139 0.000 1.987 72 K HA -0.225 4.092 4.320 -0.006 0.000 0.206 72 K C 0.582 177.234 176.600 0.088 0.000 1.587 72 K CA 1.809 58.166 56.287 0.118 0.000 0.589 72 K CB -0.925 31.670 32.500 0.159 0.000 0.682 72 K HN 0.796 nan 8.250 nan 0.000 0.876 73 E N 1.346 121.588 120.200 0.069 0.000 2.290 73 E HA 0.117 4.463 4.350 -0.006 0.000 0.277 73 E C -0.862 175.741 176.600 0.005 0.000 1.035 73 E CA 0.214 56.641 56.400 0.045 0.000 0.873 73 E CB 0.980 30.716 29.700 0.060 0.000 1.029 73 E HN 0.198 nan 8.360 nan 0.000 0.419 74 T N 3.930 118.515 114.554 0.051 0.000 2.809 74 T HA 0.239 4.586 4.350 -0.006 0.000 0.296 74 T C -0.576 174.201 174.700 0.128 0.000 1.015 74 T CA -0.555 61.568 62.100 0.038 0.000 0.954 74 T CB 0.310 69.200 68.868 0.035 0.000 0.950 74 T HN 0.351 nan 8.240 nan 0.000 0.450 75 H N 1.269 120.254 119.070 -0.142 0.000 2.472 75 H HA 0.649 5.202 4.556 -0.006 0.000 0.335 75 H C -0.144 175.158 175.328 -0.044 0.000 1.136 75 H CA -1.070 54.894 56.048 -0.140 0.000 1.264 75 H CB 1.382 31.029 29.762 -0.190 0.000 1.486 75 H HN 0.669 nan 8.280 nan 0.000 0.517 76 A N 3.532 126.399 122.820 0.078 0.000 2.319 76 A HA 0.389 4.706 4.320 -0.006 0.000 0.310 76 A C -1.722 175.968 177.584 0.177 0.000 1.152 76 A CA -0.491 51.605 52.037 0.099 0.000 0.783 76 A CB 0.635 19.649 19.000 0.023 0.000 1.184 76 A HN 0.663 nan 8.150 nan 0.000 0.474 77 Y N 1.845 122.194 120.300 0.082 0.000 2.570 77 Y HA 0.760 5.307 4.550 -0.005 0.000 0.345 77 Y C -0.235 175.625 175.900 -0.067 0.000 1.014 77 Y CA -0.561 57.567 58.100 0.046 0.000 1.063 77 Y CB 2.161 40.632 38.460 0.017 0.000 1.272 77 Y HN 0.998 nan 8.280 nan 0.000 0.477 78 S N 2.721 117.495 115.700 -1.543 0.000 2.560 78 S HA 0.279 4.746 4.470 -0.006 0.000 0.283 78 S C -0.295 173.444 174.600 -1.434 0.000 1.141 78 S CA -0.329 57.027 58.200 -1.406 0.000 0.902 78 S CB 0.799 63.219 63.200 -1.299 0.000 1.104 78 S HN 0.696 nan 8.310 nan 0.000 0.454 79 V N 2.250 121.666 119.914 -0.830 0.000 2.439 79 V HA 0.055 4.172 4.120 -0.006 0.000 0.253 79 V C 1.218 177.131 176.094 -0.303 0.000 1.074 79 V CA 2.267 64.350 62.300 -0.362 0.000 1.076 79 V CB -0.892 30.852 31.823 -0.131 0.000 0.664 79 V HN 1.234 nan 8.190 nan 0.000 0.461 80 A N -2.219 120.348 122.820 -0.421 0.000 2.530 80 A HA 0.648 4.965 4.320 -0.006 0.000 0.297 80 A C -1.427 175.963 177.584 -0.324 0.000 1.059 80 A CA -0.617 51.283 52.037 -0.228 0.000 0.782 80 A CB 0.613 19.575 19.000 -0.063 0.000 1.301 80 A HN 0.138 nan 8.150 nan 0.000 0.394 81 Y N 0.940 121.244 120.300 0.006 0.000 2.352 81 Y HA 0.573 5.120 4.550 -0.006 0.000 0.326 81 Y C 1.284 177.144 175.900 -0.067 0.000 1.166 81 Y CA 0.229 58.237 58.100 -0.154 0.000 1.182 81 Y CB 1.807 40.001 38.460 -0.443 0.000 1.216 81 Y HN 0.853 nan 8.280 nan 0.000 0.474 82 G N 0.836 109.674 108.800 0.064 0.000 2.425 82 G HA2 0.105 4.062 3.960 -0.006 0.000 0.302 82 G HA3 0.105 4.062 3.960 -0.006 0.000 0.302 82 G C 0.122 175.056 174.900 0.057 0.000 1.159 82 G CA -0.560 44.594 45.100 0.091 0.000 0.865 82 G HN 0.738 nan 8.290 nan 0.000 0.515 83 D N 0.987 121.512 120.400 0.208 0.000 2.149 83 D HA -0.175 4.462 4.640 -0.006 0.000 0.198 83 D C 2.130 178.481 176.300 0.084 0.000 0.990 83 D CA 1.419 55.556 54.000 0.227 0.000 0.839 83 D CB 0.056 40.983 40.800 0.212 0.000 0.948 83 D HN 0.587 nan 8.370 nan 0.000 0.460 84 N N 1.346 120.078 118.700 0.054 0.000 2.520 84 N HA -0.187 4.550 4.740 -0.006 0.000 0.185 84 N C 1.141 176.652 175.510 0.002 0.000 1.068 84 N CA 0.903 53.970 53.050 0.027 0.000 0.911 84 N CB -0.209 38.292 38.487 0.024 0.000 0.961 84 N HN 0.533 nan 8.380 nan 0.000 0.446 85 E N -1.299 118.885 120.200 -0.027 0.000 2.571 85 E HA 0.104 4.451 4.350 -0.006 0.000 0.222 85 E C 1.447 177.994 176.600 -0.089 0.000 0.904 85 E CA -0.441 55.935 56.400 -0.041 0.000 1.157 85 E CB -0.430 29.246 29.700 -0.041 0.000 1.158 85 E HN 0.130 nan 8.360 nan 0.000 0.540 86 I N 2.875 123.345 120.570 -0.167 0.000 2.361 86 I HA -0.216 3.951 4.170 -0.006 0.000 0.251 86 I C 1.491 177.488 176.117 -0.199 0.000 1.133 86 I CA 1.647 62.758 61.300 -0.315 0.000 1.413 86 I CB -0.121 37.526 38.000 -0.589 0.000 1.073 86 I HN 0.072 nan 8.210 nan 0.000 0.424 87 D N 0.218 120.554 120.400 -0.107 0.000 2.084 87 D HA -0.243 4.394 4.640 -0.006 0.000 0.196 87 D C 1.916 178.154 176.300 -0.105 0.000 0.985 87 D CA 1.535 55.486 54.000 -0.081 0.000 0.826 87 D CB -0.224 40.549 40.800 -0.045 0.000 0.978 87 D HN 0.550 nan 8.370 nan 0.000 0.456 88 E N 0.760 120.912 120.200 -0.080 0.000 2.153 88 E HA -0.133 4.213 4.350 -0.006 0.000 0.194 88 E C 2.259 178.814 176.600 -0.074 0.000 0.988 88 E CA 0.433 56.779 56.400 -0.091 0.000 0.811 88 E CB 0.264 29.978 29.700 0.024 0.000 0.746 88 E HN 0.001 nan 8.360 nan 0.000 0.466 89 V N 0.299 120.185 119.914 -0.047 0.000 2.295 89 V HA -0.249 3.867 4.120 -0.006 0.000 0.246 89 V C 2.389 178.432 176.094 -0.086 0.000 1.049 89 V CA 1.389 63.671 62.300 -0.031 0.000 1.024 89 V CB -0.314 31.431 31.823 -0.130 0.000 0.648 89 V HN 0.185 nan 8.190 nan 0.000 0.447 90 V N 1.068 120.893 119.914 -0.149 0.000 2.295 90 V HA -0.248 3.869 4.120 -0.006 0.000 0.246 90 V C 2.717 178.736 176.094 -0.124 0.000 1.049 90 V CA 2.350 64.571 62.300 -0.132 0.000 1.024 90 V CB -0.883 30.873 31.823 -0.112 0.000 0.648 90 V HN 0.790 nan 8.190 nan 0.000 0.447 91 S N -0.767 114.819 115.700 -0.189 0.000 2.440 91 S HA -0.247 4.219 4.470 -0.006 0.000 0.238 91 S C 1.712 176.151 174.600 -0.267 0.000 1.010 91 S CA 1.554 59.604 58.200 -0.251 0.000 0.972 91 S CB -0.529 62.472 63.200 -0.332 0.000 0.774 91 S HN 0.755 nan 8.310 nan 0.000 0.501 92 H N 0.906 119.961 119.070 -0.025 0.000 2.654 92 H HA 0.567 5.119 4.556 -0.006 0.000 0.264 92 H C 0.935 176.251 175.328 -0.020 0.000 0.954 92 H CA 0.422 56.463 56.048 -0.012 0.000 1.199 92 H CB -0.026 29.737 29.762 0.003 0.000 1.446 92 H HN 0.563 nan 8.280 nan 0.000 0.516 93 A N 0.850 123.701 122.820 0.051 0.000 2.312 93 A HA 0.243 4.559 4.320 -0.006 0.000 0.328 93 A C 0.545 178.105 177.584 -0.040 0.000 1.158 93 A CA -0.570 51.468 52.037 0.001 0.000 0.821 93 A CB 1.075 20.049 19.000 -0.044 0.000 1.170 93 A HN 0.079 nan 8.150 nan 0.000 0.490 94 D N 0.601 120.967 120.400 -0.058 0.000 2.213 94 D HA 0.057 4.693 4.640 -0.006 0.000 0.205 94 D C 0.054 176.226 176.300 -0.214 0.000 0.961 94 D CA 1.298 55.237 54.000 -0.102 0.000 0.853 94 D CB 0.340 41.094 40.800 -0.075 0.000 0.967 94 D HN 0.528 nan 8.370 nan 0.000 0.496 95 K N 0.184 120.391 120.400 -0.323 0.000 2.469 95 K HA 0.588 4.904 4.320 -0.006 0.000 0.254 95 K C -1.046 175.378 176.600 -0.294 0.000 0.939 95 K CA -0.634 55.386 56.287 -0.445 0.000 0.812 95 K CB 3.320 35.165 32.500 -1.093 0.000 1.301 95 K HN -0.118 nan 8.250 nan 0.000 0.433 96 I N 2.731 123.183 120.570 -0.196 0.000 2.582 96 I HA 0.468 4.634 4.170 -0.006 0.000 0.292 96 I C -1.666 174.306 176.117 -0.241 0.000 1.066 96 I CA -1.014 60.131 61.300 -0.258 0.000 1.053 96 I CB 1.294 39.054 38.000 -0.399 0.000 1.241 96 I HN 0.558 nan 8.210 nan 0.000 0.421 97 I N 7.219 127.685 120.570 -0.174 0.000 2.465 97 I HA 0.398 4.565 4.170 -0.006 0.000 0.291 97 I C -1.038 175.052 176.117 -0.045 0.000 1.014 97 I CA -0.277 61.044 61.300 0.036 0.000 1.093 97 I CB 1.695 39.870 38.000 0.293 0.000 1.267 97 I HN 0.322 nan 8.210 nan 0.000 0.431 98 F N 3.687 123.840 119.950 0.339 0.000 2.425 98 F HA 0.325 4.849 4.527 -0.006 0.000 0.331 98 F C 1.365 177.348 175.800 0.304 0.000 1.085 98 F CA -0.473 57.724 58.000 0.328 0.000 1.028 98 F CB 0.912 40.077 39.000 0.275 0.000 1.177 98 F HN 0.457 nan 8.300 nan 0.000 0.487 99 N N 0.273 119.218 118.700 0.407 0.000 2.270 99 N HA -0.082 4.655 4.740 -0.006 0.000 0.181 99 N C -0.024 175.650 175.510 0.273 0.000 1.016 99 N CA 0.980 54.234 53.050 0.339 0.000 0.870 99 N CB 0.268 38.851 38.487 0.161 0.000 0.979 99 N HN 0.609 nan 8.380 nan 0.000 0.431 100 S N -1.787 114.073 115.700 0.267 0.000 2.685 100 S HA 0.386 4.853 4.470 -0.006 0.000 0.282 100 S C 0.880 175.572 174.600 0.153 0.000 1.159 100 S CA -0.860 57.456 58.200 0.194 0.000 0.833 100 S CB 0.498 63.788 63.200 0.149 0.000 1.151 100 S HN -0.061 nan 8.310 nan 0.000 0.485 101 I N 1.800 122.430 120.570 0.100 0.000 2.286 101 I HA -0.116 4.051 4.170 -0.006 0.000 0.245 101 I C 2.784 178.888 176.117 -0.021 0.000 1.104 101 I CA 1.781 63.101 61.300 0.034 0.000 1.397 101 I CB -1.989 36.028 38.000 0.029 0.000 1.072 101 I HN 0.878 nan 8.210 nan 0.000 0.417 102 S N 0.834 116.535 115.700 0.003 0.000 2.356 102 S HA -0.213 4.253 4.470 -0.006 0.000 0.223 102 S C 1.894 176.434 174.600 -0.101 0.000 1.032 102 S CA 0.867 59.040 58.200 -0.044 0.000 1.005 102 S CB -0.586 62.607 63.200 -0.013 0.000 0.867 102 S HN 0.424 nan 8.310 nan 0.000 0.449 103 Q N 0.779 120.573 119.800 -0.011 0.000 2.061 103 Q HA -0.078 4.259 4.340 -0.006 0.000 0.204 103 Q C 2.333 178.203 176.000 -0.218 0.000 0.984 103 Q CA 1.450 57.290 55.803 0.062 0.000 0.846 103 Q CB -0.712 28.241 28.738 0.358 0.000 0.902 103 Q HN 0.559 nan 8.270 nan 0.000 0.421 104 L N 1.449 122.484 121.223 -0.313 0.000 1.990 104 L HA -0.224 4.113 4.340 -0.006 0.000 0.213 104 L C 1.995 178.549 176.870 -0.527 0.000 1.072 104 L CA 1.995 56.401 54.840 -0.723 0.000 0.755 104 L CB -0.505 41.391 42.059 -0.273 0.000 0.889 104 L HN 0.179 nan 8.230 nan 0.000 0.432 105 E N -0.780 119.239 120.200 -0.303 0.000 2.110 105 E HA -0.274 4.073 4.350 -0.006 0.000 0.193 105 E C 2.314 178.727 176.600 -0.312 0.000 0.988 105 E CA 1.265 57.518 56.400 -0.244 0.000 0.804 105 E CB -0.263 29.340 29.700 -0.161 0.000 0.745 105 E HN 0.468 nan 8.360 nan 0.000 0.458 106 R N -0.059 120.176 120.500 -0.441 0.000 2.148 106 R HA -0.113 4.224 4.340 -0.006 0.000 0.227 106 R C 0.896 176.759 176.300 -0.730 0.000 1.103 106 R CA 1.250 56.955 56.100 -0.659 0.000 0.983 106 R CB 0.093 29.846 30.300 -0.911 0.000 0.874 106 R HN 0.133 nan 8.270 nan 0.000 0.451 107 F N -1.193 118.622 119.950 -0.224 0.000 2.706 107 F HA 0.430 4.954 4.527 -0.006 0.000 0.313 107 F C 1.776 177.496 175.800 -0.134 0.000 1.096 107 F CA -0.080 57.836 58.000 -0.140 0.000 1.219 107 F CB 0.207 39.209 39.000 0.004 0.000 1.051 107 F HN 0.013 nan 8.300 nan 0.000 0.568 108 A N 0.811 123.559 122.820 -0.120 0.000 1.940 108 A HA -0.196 4.121 4.320 -0.006 0.000 0.219 108 A C 2.046 179.650 177.584 0.035 0.000 1.176 108 A CA 2.389 54.401 52.037 -0.042 0.000 0.631 108 A CB -1.468 17.467 19.000 -0.108 0.000 0.814 108 A HN 0.418 nan 8.150 nan 0.000 0.446 109 D N 0.010 120.416 120.400 0.009 0.000 2.149 109 D HA -0.198 4.438 4.640 -0.006 0.000 0.198 109 D C 1.941 178.270 176.300 0.048 0.000 0.990 109 D CA 1.705 55.717 54.000 0.020 0.000 0.839 109 D CB -0.474 40.327 40.800 0.001 0.000 0.948 109 D HN 0.406 nan 8.370 nan 0.000 0.460 110 K N -0.422 120.030 120.400 0.087 0.000 2.288 110 K HA 0.195 4.512 4.320 -0.006 0.000 0.201 110 K C 1.998 178.635 176.600 0.061 0.000 1.048 110 K CA 0.902 57.238 56.287 0.081 0.000 0.956 110 K CB 0.232 32.807 32.500 0.124 0.000 0.746 110 K HN 0.431 nan 8.250 nan 0.000 0.461 111 A N 0.726 123.606 122.820 0.099 0.000 2.465 111 A HA 0.393 4.709 4.320 -0.006 0.000 0.255 111 A C 0.606 178.233 177.584 0.072 0.000 1.274 111 A CA -0.137 51.957 52.037 0.094 0.000 0.920 111 A CB 0.055 19.184 19.000 0.216 0.000 1.033 111 A HN 0.142 nan 8.150 nan 0.000 0.516 112 A N -0.727 122.125 122.820 0.053 0.000 2.540 112 A HA 0.444 4.761 4.320 -0.006 0.000 0.239 112 A C 1.567 179.164 177.584 0.021 0.000 1.061 112 A CA 0.924 52.982 52.037 0.035 0.000 0.758 112 A CB -0.381 18.634 19.000 0.024 0.000 0.991 112 A HN 1.914 nan 8.150 nan 0.000 0.502 113 G N 0.888 109.699 108.800 0.019 0.000 2.307 113 G HA2 -0.149 3.808 3.960 -0.006 0.000 0.210 113 G HA3 -0.149 3.808 3.960 -0.006 0.000 0.210 113 G C 0.185 175.087 174.900 0.003 0.000 1.005 113 G CA 0.210 45.315 45.100 0.007 0.000 0.634 113 G HN 1.955 nan 8.290 nan 0.000 0.496 114 I N -1.661 118.912 120.570 0.006 0.000 2.828 114 I HA 0.889 5.056 4.170 -0.006 0.000 0.302 114 I C 0.374 176.501 176.117 0.017 0.000 1.101 114 I CA -1.077 60.217 61.300 -0.009 0.000 1.031 114 I CB 2.065 40.042 38.000 -0.038 0.000 1.231 114 I HN 0.569 nan 8.210 nan 0.000 0.427 115 A N 4.530 127.355 122.820 0.008 0.000 2.511 115 A HA 0.472 4.789 4.320 -0.006 0.000 0.242 115 A C 0.051 177.715 177.584 0.133 0.000 1.069 115 A CA 0.003 52.097 52.037 0.095 0.000 0.763 115 A CB 0.042 19.098 19.000 0.095 0.000 1.001 115 A HN 0.825 nan 8.150 nan 0.000 0.498 116 R N 1.062 121.698 120.500 0.226 0.000 2.711 116 R HA 0.670 5.007 4.340 -0.006 0.000 0.284 116 R C 0.238 176.691 176.300 0.255 0.000 0.968 116 R CA -0.147 56.099 56.100 0.244 0.000 0.924 116 R CB 2.353 32.823 30.300 0.284 0.000 1.162 116 R HN 0.870 nan 8.270 nan 0.000 0.465 117 G N 0.976 109.921 108.800 0.241 0.000 2.733 117 G HA2 0.656 4.613 3.960 -0.006 0.000 0.288 117 G HA3 0.656 4.613 3.960 -0.006 0.000 0.288 117 G C -2.024 172.989 174.900 0.189 0.000 1.373 117 G CA -0.495 44.644 45.100 0.064 0.000 0.895 117 G HN 0.335 nan 8.290 nan 0.000 0.479 118 L N -0.448 120.854 121.223 0.131 0.000 2.388 118 L HA 0.732 5.069 4.340 -0.006 0.000 0.264 118 L C -0.003 177.032 176.870 0.274 0.000 0.998 118 L CA -0.930 54.077 54.840 0.279 0.000 0.817 118 L CB 2.258 44.489 42.059 0.287 0.000 1.338 118 L HN 0.609 nan 8.230 nan 0.000 0.414 119 R N 3.935 124.567 120.500 0.220 0.000 2.308 119 R HA 0.633 4.970 4.340 -0.006 0.000 0.305 119 R C -1.464 174.846 176.300 0.016 0.000 1.053 119 R CA -0.440 55.716 56.100 0.093 0.000 0.957 119 R CB 0.538 30.870 30.300 0.052 0.000 1.022 119 R HN 0.731 nan 8.270 nan 0.000 0.461 120 L N 3.493 124.645 121.223 -0.119 0.000 2.317 120 L HA 0.360 4.696 4.340 -0.006 0.000 0.281 120 L C -0.222 176.607 176.870 -0.067 0.000 1.024 120 L CA -1.074 53.586 54.840 -0.301 0.000 0.810 120 L CB 1.679 43.187 42.059 -0.918 0.000 1.240 120 L HN 0.606 nan 8.230 nan 0.000 0.427 121 N N 4.293 123.040 118.700 0.079 0.000 2.437 121 N HA 0.320 5.057 4.740 -0.006 0.000 0.259 121 N C -2.221 173.510 175.510 0.368 0.000 0.983 121 N CA -1.889 51.275 53.050 0.189 0.000 0.937 121 N CB 1.600 40.179 38.487 0.153 0.000 1.122 121 N HN 0.264 nan 8.380 nan 0.000 0.499 122 P HA 0.180 nan 4.420 nan 0.000 0.254 122 P C -0.286 177.071 177.300 0.096 0.000 1.620 122 P CA 0.370 63.622 63.100 0.254 0.000 1.050 122 P CB 0.154 31.980 31.700 0.211 0.000 1.539 141 L N 0.356 121.585 121.223 0.010 0.000 2.385 141 L HA 0.783 5.120 4.340 -0.006 0.000 0.273 141 L C 0.551 177.460 176.870 0.066 0.000 0.990 141 L CA -0.571 54.304 54.840 0.058 0.000 0.821 141 L CB 2.149 44.250 42.059 0.070 0.000 1.279 141 L HN 1.548 nan 8.230 nan 0.000 0.412 142 G N 1.404 110.269 108.800 0.107 0.000 2.705 142 G HA2 -0.099 3.858 3.960 -0.006 0.000 0.686 142 G HA3 -0.099 3.858 3.960 -0.006 0.000 0.686 142 G C -0.879 174.121 174.900 0.166 0.000 1.285 142 G CA -0.931 44.236 45.100 0.112 0.000 0.800 142 G HN 0.500 nan 8.290 nan 0.000 0.611 143 E N -0.441 119.866 120.200 0.178 0.000 2.349 143 E HA 0.450 4.797 4.350 -0.006 0.000 0.262 143 E C 0.936 177.758 176.600 0.370 0.000 1.088 143 E CA 0.326 56.918 56.400 0.321 0.000 0.899 143 E CB 1.103 30.900 29.700 0.162 0.000 1.044 143 E HN 0.838 nan 8.360 nan 0.000 0.420 144 W N 0.102 121.438 121.300 0.059 0.000 2.974 144 W HA 0.257 4.915 4.660 -0.004 0.000 0.250 144 W C 0.154 176.801 176.519 0.213 0.000 1.074 144 W CA -0.373 57.089 57.345 0.195 0.000 1.410 144 W CB 0.527 30.072 29.460 0.141 0.000 0.846 144 W HN 0.200 nan 8.180 nan 0.000 0.680 145 D N 2.658 122.518 120.400 -0.900 0.000 2.402 145 D HA 0.080 4.716 4.640 -0.006 0.000 0.235 145 D C 1.559 177.644 176.300 -0.359 0.000 1.226 145 D CA 0.221 53.653 54.000 -0.946 0.000 0.918 145 D CB 1.641 41.663 40.800 -1.297 0.000 1.043 145 D HN -0.025 nan 8.370 nan 0.000 0.506 146 V N 6.314 126.135 119.914 -0.154 0.000 2.222 146 V HA -0.257 3.860 4.120 -0.006 0.000 0.252 146 V C -0.618 175.423 176.094 -0.088 0.000 1.060 146 V CA 1.804 64.080 62.300 -0.040 0.000 1.027 146 V CB -1.362 30.466 31.823 0.009 0.000 0.644 146 V HN 0.524 nan 8.190 nan 0.000 0.448 147 P HA -0.190 nan 4.420 nan 0.000 0.216 147 P C 1.698 178.943 177.300 -0.092 0.000 1.153 147 P CA 1.660 64.707 63.100 -0.088 0.000 0.858 147 P CB -0.051 31.592 31.700 -0.095 0.000 0.789 148 K N -0.303 120.010 120.400 -0.144 0.000 2.063 148 K HA -0.119 4.198 4.320 -0.006 0.000 0.208 148 K C 1.800 178.355 176.600 -0.074 0.000 1.048 148 K CA 1.282 57.497 56.287 -0.121 0.000 0.928 148 K CB -0.647 31.742 32.500 -0.185 0.000 0.713 148 K HN -0.109 nan 8.250 nan 0.000 0.442 149 V N 0.939 120.809 119.914 -0.074 0.000 2.427 149 V HA -0.200 3.916 4.120 -0.006 0.000 0.248 149 V C 1.980 178.083 176.094 0.016 0.000 1.051 149 V CA 1.868 64.158 62.300 -0.016 0.000 1.048 149 V CB -0.442 31.364 31.823 -0.028 0.000 0.666 149 V HN 0.391 nan 8.190 nan 0.000 0.456 150 E N 0.070 120.272 120.200 0.003 0.000 2.171 150 E HA -0.266 4.081 4.350 -0.006 0.000 0.197 150 E C 2.363 178.965 176.600 0.002 0.000 0.997 150 E CA 1.336 57.743 56.400 0.012 0.000 0.810 150 E CB -0.106 29.594 29.700 0.001 0.000 0.738 150 E HN 0.509 nan 8.360 nan 0.000 0.467 151 R N -0.290 120.204 120.500 -0.010 0.000 2.189 151 R HA -0.041 4.296 4.340 -0.006 0.000 0.223 151 R C 0.988 177.280 176.300 -0.013 0.000 1.092 151 R CA 0.836 56.927 56.100 -0.014 0.000 0.989 151 R CB -0.028 30.259 30.300 -0.022 0.000 0.876 151 R HN 0.118 nan 8.270 nan 0.000 0.457 155 R N -0.363 120.120 120.500 -0.028 0.000 2.476 155 R HA 0.441 4.778 4.340 -0.006 0.000 0.276 155 R C 0.342 176.638 176.300 -0.008 0.000 0.941 155 R CA 0.327 56.417 56.100 -0.017 0.000 1.088 155 R CB 1.050 31.335 30.300 -0.026 0.000 1.216 155 R HN 0.652 nan 8.270 nan 0.000 0.533 156 I N -3.956 116.583 120.570 -0.051 0.000 3.042 156 I HA 0.461 4.628 4.170 -0.006 0.000 0.310 156 I C 0.108 176.115 176.117 -0.182 0.000 1.117 156 I CA -0.877 60.369 61.300 -0.089 0.000 1.003 156 I CB 1.941 39.858 38.000 -0.139 0.000 1.228 156 I HN -0.333 nan 8.210 nan 0.000 0.443 157 N N 0.695 119.259 118.700 -0.227 0.000 2.257 157 N HA 0.492 5.229 4.740 -0.006 0.000 0.200 157 N C -0.040 175.020 175.510 -0.749 0.000 1.163 157 N CA 0.587 53.509 53.050 -0.214 0.000 0.891 157 N CB 1.325 39.928 38.487 0.194 0.000 1.067 157 N HN 1.073 nan 8.380 nan 0.000 0.497 158 G N -1.391 106.671 108.800 -1.230 0.000 2.548 158 G HA2 0.499 4.455 3.960 -0.006 0.000 0.301 158 G HA3 0.499 4.455 3.960 -0.006 0.000 0.301 158 G C -1.752 172.262 174.900 -1.476 0.000 1.349 158 G CA -0.554 43.394 45.100 -1.920 0.000 0.792 158 G HN -0.024 nan 8.290 nan 0.000 0.481 162 H N 5.489 124.585 119.070 0.044 0.000 2.469 162 H HA 0.619 5.171 4.556 -0.006 0.000 0.342 162 H C -0.399 174.961 175.328 0.053 0.000 1.115 162 H CA -0.803 55.276 56.048 0.051 0.000 1.204 162 H CB 2.060 31.831 29.762 0.015 0.000 1.492 162 H HN 0.684 nan 8.280 nan 0.000 0.499 163 N N 1.921 120.703 118.700 0.136 0.000 2.527 163 N HA 0.055 4.791 4.740 -0.006 0.000 0.279 163 N C -1.091 174.459 175.510 0.067 0.000 1.571 163 N CA -0.456 52.649 53.050 0.091 0.000 0.858 163 N CB -0.049 38.476 38.487 0.063 0.000 1.422 163 N HN 0.403 nan 8.380 nan 0.000 0.491 168 K N -0.493 119.856 120.400 -0.084 0.000 1.980 168 K HA 0.453 4.770 4.320 -0.006 0.000 0.208 168 K C 1.145 177.705 176.600 -0.066 0.000 1.043 168 K CA 2.411 58.620 56.287 -0.130 0.000 0.938 168 K CB -0.972 31.492 32.500 -0.060 0.000 0.724 168 K HN 1.408 nan 8.250 nan 0.000 0.438 169 D N -1.716 118.699 120.400 0.025 0.000 2.588 169 D HA 0.584 5.221 4.640 -0.006 0.000 0.268 169 D C 0.555 176.969 176.300 0.190 0.000 1.176 169 D CA 0.013 54.066 54.000 0.087 0.000 1.080 169 D CB 0.533 41.360 40.800 0.045 0.000 1.186 169 D HN 0.321 nan 8.370 nan 0.000 0.619 170 F N -0.041 119.905 119.950 -0.005 0.000 2.270 170 F HA 0.232 4.756 4.527 -0.006 0.000 0.295 170 F C 2.462 178.361 175.800 0.165 0.000 1.087 170 F CA 1.908 59.950 58.000 0.071 0.000 1.365 170 F CB -0.316 38.571 39.000 -0.188 0.000 1.056 170 F HN 0.424 nan 8.300 nan 0.000 0.506 171 G N 1.821 110.517 108.800 -0.173 0.000 2.505 171 G HA2 -0.276 3.681 3.960 -0.006 0.000 0.220 171 G HA3 -0.276 3.681 3.960 -0.006 0.000 0.220 171 G C 1.854 176.641 174.900 -0.188 0.000 1.145 171 G CA 1.319 46.277 45.100 -0.237 0.000 0.761 171 G HN 0.444 nan 8.290 nan 0.000 0.571 172 L N -0.913 120.269 121.223 -0.069 0.000 1.970 172 L HA -0.061 4.276 4.340 -0.006 0.000 0.212 172 L C 2.582 179.438 176.870 -0.024 0.000 1.071 172 L CA 1.661 56.481 54.840 -0.032 0.000 0.751 172 L CB -0.556 41.512 42.059 0.014 0.000 0.889 172 L HN 0.279 nan 8.230 nan 0.000 0.432 173 F N 1.479 121.383 119.950 -0.077 0.000 2.063 173 F HA -0.367 4.158 4.527 -0.004 0.000 0.298 173 F C 2.309 178.053 175.800 -0.094 0.000 1.109 173 F CA 2.289 60.279 58.000 -0.016 0.000 1.212 173 F CB -0.470 38.629 39.000 0.165 0.000 0.973 173 F HN 0.195 nan 8.300 nan 0.000 0.480 174 D N 0.223 120.432 120.400 -0.318 0.000 2.116 174 D HA -0.186 4.450 4.640 -0.006 0.000 0.193 174 D C 1.364 177.478 176.300 -0.310 0.000 0.998 174 D CA 1.006 54.767 54.000 -0.398 0.000 0.836 174 D CB -0.206 40.290 40.800 -0.506 0.000 0.951 174 D HN 0.255 nan 8.370 nan 0.000 0.449 178 G N 0.027 108.755 108.800 -0.120 0.000 2.453 178 G HA2 -0.300 3.656 3.960 -0.006 0.000 0.215 178 G HA3 -0.300 3.656 3.960 -0.006 0.000 0.215 178 G C 1.116 175.995 174.900 -0.035 0.000 1.201 178 G CA 1.003 46.084 45.100 -0.033 0.000 0.784 178 G HN 0.540 nan 8.290 nan 0.000 0.545 179 E N -0.010 120.147 120.200 -0.070 0.000 2.253 179 E HA -0.205 4.142 4.350 -0.006 0.000 0.202 179 E C 2.321 178.866 176.600 -0.092 0.000 1.014 179 E CA 1.094 57.447 56.400 -0.078 0.000 0.823 179 E CB -0.215 29.439 29.700 -0.077 0.000 0.736 179 E HN 0.569 nan 8.360 nan 0.000 0.478 180 I N 0.478 121.013 120.570 -0.059 0.000 2.400 180 I HA -0.166 4.000 4.170 -0.006 0.000 0.248 180 I C 2.301 178.425 176.117 0.012 0.000 1.109 180 I CA 0.736 62.027 61.300 -0.015 0.000 1.425 180 I CB -0.145 37.874 38.000 0.031 0.000 1.094 180 I HN 0.120 nan 8.210 nan 0.000 0.425 181 E N 0.660 120.907 120.200 0.077 0.000 2.058 181 E HA -0.247 4.099 4.350 -0.006 0.000 0.194 181 E C 2.002 178.614 176.600 0.020 0.000 0.997 181 E CA 1.089 57.555 56.400 0.110 0.000 0.801 181 E CB -0.112 29.733 29.700 0.241 0.000 0.746 181 E HN 0.398 nan 8.360 nan 0.000 0.450 182 E N 0.554 120.737 120.200 -0.028 0.000 2.110 182 E HA -0.163 4.184 4.350 -0.006 0.000 0.193 182 E C 2.124 178.623 176.600 -0.169 0.000 0.988 182 E CA 0.874 57.231 56.400 -0.070 0.000 0.804 182 E CB -0.010 29.649 29.700 -0.068 0.000 0.745 182 E HN 0.014 nan 8.360 nan 0.000 0.458 183 R N -0.842 119.466 120.500 -0.320 0.000 2.062 183 R HA 0.033 4.369 4.340 -0.006 0.000 0.226 183 R C 1.470 177.341 176.300 -0.715 0.000 1.125 183 R CA 1.061 56.741 56.100 -0.699 0.000 0.966 183 R CB -0.108 29.487 30.300 -1.175 0.000 0.861 183 R HN 0.159 nan 8.270 nan 0.000 0.433 184 F N -2.227 117.668 119.950 -0.090 0.000 2.781 184 F HA 0.333 4.857 4.527 -0.005 0.000 0.322 184 F C 1.746 177.458 175.800 -0.147 0.000 1.108 184 F CA -0.194 57.716 58.000 -0.150 0.000 1.179 184 F CB 0.528 39.373 39.000 -0.258 0.000 1.072 184 F HN 0.064 nan 8.300 nan 0.000 0.545 185 G N 1.105 109.909 108.800 0.008 0.000 2.513 185 G HA2 -0.347 3.610 3.960 -0.006 0.000 0.219 185 G HA3 -0.347 3.610 3.960 -0.006 0.000 0.219 185 G C 1.899 176.850 174.900 0.085 0.000 1.160 185 G CA 1.290 46.377 45.100 -0.022 0.000 0.767 185 G HN 0.406 nan 8.290 nan 0.000 0.571 186 A N 0.517 123.396 122.820 0.098 0.000 1.883 186 A HA 0.007 4.323 4.320 -0.006 0.000 0.217 186 A C 2.498 180.145 177.584 0.104 0.000 1.186 186 A CA 1.605 53.701 52.037 0.100 0.000 0.624 186 A CB -0.492 18.549 19.000 0.068 0.000 0.822 186 A HN 0.381 nan 8.150 nan 0.000 0.444 187 L N -0.879 120.410 121.223 0.111 0.000 2.056 187 L HA -0.147 4.190 4.340 -0.006 0.000 0.207 187 L C 2.445 179.463 176.870 0.246 0.000 1.078 187 L CA 1.178 56.121 54.840 0.173 0.000 0.749 187 L CB -0.479 41.659 42.059 0.132 0.000 0.901 187 L HN 0.361 nan 8.230 nan 0.000 0.433 188 I N -0.037 120.605 120.570 0.121 0.000 2.454 188 I HA -0.258 3.908 4.170 -0.006 0.000 0.254 188 I C 2.665 178.818 176.117 0.060 0.000 1.156 188 I CA 1.000 62.339 61.300 0.065 0.000 1.433 188 I CB -0.344 37.486 38.000 -0.283 0.000 1.082 188 I HN 0.190 nan 8.210 nan 0.000 0.432 189 A N 0.703 123.601 122.820 0.129 0.000 2.015 189 A HA -0.113 4.204 4.320 -0.006 0.000 0.219 189 A C 2.218 179.864 177.584 0.105 0.000 1.163 189 A CA 1.135 53.294 52.037 0.202 0.000 0.646 189 A CB -0.382 18.752 19.000 0.223 0.000 0.806 189 A HN 0.370 nan 8.150 nan 0.000 0.448 190 R N -0.712 119.836 120.500 0.079 0.000 2.317 190 R HA 0.193 4.529 4.340 -0.006 0.000 0.208 190 R C 0.332 176.623 176.300 -0.016 0.000 0.914 190 R CA 0.535 56.656 56.100 0.036 0.000 1.060 190 R CB 0.055 30.377 30.300 0.037 0.000 1.015 190 R HN 0.500 nan 8.270 nan 0.000 0.498 191 V N -1.775 118.117 119.914 -0.037 0.000 3.158 191 V HA 0.404 4.520 4.120 -0.006 0.000 0.315 191 V C -0.561 175.505 176.094 -0.048 0.000 1.148 191 V CA -0.822 61.396 62.300 -0.137 0.000 1.042 191 V CB 2.146 33.728 31.823 -0.402 0.000 1.101 191 V HN 0.126 nan 8.190 nan 0.000 0.448 192 D N -0.750 119.624 120.400 -0.044 0.000 2.527 192 D HA 0.224 4.860 4.640 -0.006 0.000 0.224 192 D C -0.023 176.464 176.300 0.312 0.000 1.217 192 D CA 0.056 54.131 54.000 0.125 0.000 0.819 192 D CB 0.280 41.170 40.800 0.151 0.000 1.061 192 D HN 0.878 nan 8.370 nan 0.000 0.515 193 W N -0.164 121.207 121.300 0.118 0.000 3.248 193 W HA 0.688 5.345 4.660 -0.004 0.000 0.311 193 W C -2.281 174.387 176.519 0.248 0.000 1.258 193 W CA -1.195 56.283 57.345 0.222 0.000 1.191 193 W CB 0.568 30.214 29.460 0.311 0.000 1.389 193 W HN -0.311 nan 8.180 nan 0.000 0.561 194 V N 2.411 122.713 119.914 0.646 0.000 2.851 194 V HA 0.412 4.528 4.120 -0.006 0.000 0.307 194 V C -0.155 176.326 176.094 0.646 0.000 1.129 194 V CA -0.724 61.884 62.300 0.514 0.000 0.932 194 V CB 1.871 33.958 31.823 0.441 0.000 1.024 194 V HN 0.627 nan 8.190 nan 0.000 0.426 195 S N 4.282 120.337 115.700 0.590 0.000 2.475 195 S HA 0.738 5.205 4.470 -0.006 0.000 0.298 195 S C -0.137 174.683 174.600 0.367 0.000 1.119 195 S CA -0.664 57.839 58.200 0.504 0.000 1.085 195 S CB 1.470 64.972 63.200 0.504 0.000 1.028 195 S HN 0.566 nan 8.310 nan 0.000 0.489 196 L N 2.748 124.131 121.223 0.268 0.000 2.769 196 L HA 0.435 4.772 4.340 -0.006 0.000 0.240 196 L C 1.435 178.284 176.870 -0.034 0.000 1.163 196 L CA 0.217 55.159 54.840 0.169 0.000 0.962 196 L CB -0.783 41.389 42.059 0.188 0.000 1.258 196 L HN 1.199 nan 8.230 nan 0.000 0.513 197 G N 0.103 108.793 108.800 -0.183 0.000 2.598 197 G HA2 -0.105 3.851 3.960 -0.006 0.000 0.244 197 G HA3 -0.105 3.851 3.960 -0.006 0.000 0.244 197 G C 0.089 174.882 174.900 -0.178 0.000 1.302 197 G CA -0.409 44.309 45.100 -0.638 0.000 0.903 197 G HN 0.451 nan 8.290 nan 0.000 0.575 198 G N -3.212 105.487 108.800 -0.168 0.000 3.252 198 G HA2 0.727 4.684 3.960 -0.006 0.000 0.181 198 G HA3 0.727 4.684 3.960 -0.006 0.000 0.181 198 G C 1.500 176.399 174.900 -0.002 0.000 1.187 198 G CA 1.224 46.310 45.100 -0.024 0.000 0.886 198 G HN 2.607 nan 8.290 nan 0.000 0.615 199 G N -1.077 107.737 108.800 0.023 0.000 2.212 199 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.266 199 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.266 199 G C 0.287 175.215 174.900 0.047 0.000 0.978 199 G CA 0.703 45.835 45.100 0.054 0.000 0.632 199 G HN 0.795 nan 8.290 nan 0.000 0.537 200 I N 1.085 121.645 120.570 -0.016 0.000 2.312 200 I HA 0.369 4.536 4.170 -0.006 0.000 0.290 200 I C 0.398 176.318 176.117 -0.328 0.000 1.008 200 I CA -1.145 60.069 61.300 -0.143 0.000 1.226 200 I CB 1.204 39.104 38.000 -0.167 0.000 1.371 200 I HN -0.052 nan 8.210 nan 0.000 0.468 201 H N 6.665 125.379 119.070 -0.592 0.000 2.989 201 H HA 0.080 4.633 4.556 -0.005 0.000 0.284 201 H C 0.819 175.562 175.328 -0.974 0.000 1.440 201 H CA -0.688 54.974 56.048 -0.642 0.000 1.209 201 H CB -0.713 28.866 29.762 -0.306 0.000 1.453 201 H HN 0.600 nan 8.280 nan 0.000 0.550 202 F N -1.043 118.368 119.950 -0.899 0.000 2.802 202 F HA 0.094 4.618 4.527 -0.005 0.000 0.300 202 F C 1.416 176.968 175.800 -0.414 0.000 1.168 202 F CA 0.240 57.619 58.000 -1.036 0.000 1.433 202 F CB -0.666 37.727 39.000 -1.011 0.000 1.115 202 F HN 0.061 nan 8.300 nan 0.000 0.582 203 T N -2.616 111.678 114.554 -0.433 0.000 3.105 203 T HA 0.414 4.761 4.350 -0.006 0.000 0.253 203 T C 1.002 175.620 174.700 -0.137 0.000 1.047 203 T CA 0.079 62.063 62.100 -0.194 0.000 0.944 203 T CB -0.440 68.287 68.868 -0.236 0.000 1.016 203 T HN 0.326 nan 8.240 nan 0.000 0.544 204 G N 0.703 109.432 108.800 -0.118 0.000 2.467 204 G HA2 0.306 4.263 3.960 -0.006 0.000 0.257 204 G HA3 0.306 4.263 3.960 -0.006 0.000 0.257 204 G C 0.307 175.227 174.900 0.033 0.000 1.227 204 G CA -0.526 44.556 45.100 -0.029 0.000 0.835 204 G HN 0.061 nan 8.290 nan 0.000 0.556 205 D N 0.444 120.855 120.400 0.018 0.000 2.149 205 D HA -0.107 4.530 4.640 -0.006 0.000 0.194 205 D C 1.136 177.461 176.300 0.041 0.000 1.001 205 D CA 1.385 55.398 54.000 0.021 0.000 0.849 205 D CB 0.309 41.113 40.800 0.007 0.000 0.939 205 D HN 0.479 nan 8.370 nan 0.000 0.449 206 D N -1.222 119.215 120.400 0.063 0.000 2.462 206 D HA -0.029 4.608 4.640 -0.006 0.000 0.221 206 D C -0.096 176.237 176.300 0.055 0.000 1.173 206 D CA -0.378 53.649 54.000 0.045 0.000 0.831 206 D CB 0.273 41.088 40.800 0.025 0.000 1.001 206 D HN 0.205 nan 8.370 nan 0.000 0.499 207 Y N 3.276 123.564 120.300 -0.019 0.000 2.511 207 Y HA 0.115 4.661 4.550 -0.006 0.000 0.332 207 Y C -1.716 174.149 175.900 -0.057 0.000 1.177 207 Y CA -1.532 56.549 58.100 -0.031 0.000 1.422 207 Y CB 0.801 39.238 38.460 -0.039 0.000 1.271 207 Y HN -0.103 nan 8.280 nan 0.000 0.550 208 P HA 0.021 nan 4.420 nan 0.000 0.244 208 P C 0.534 177.715 177.300 -0.198 0.000 1.769 208 P CA 0.287 63.190 63.100 -0.330 0.000 1.102 208 P CB 0.300 31.729 31.700 -0.451 0.000 1.937 209 V N 1.746 121.687 119.914 0.046 0.000 2.343 209 V HA -0.233 3.884 4.120 -0.006 0.000 0.247 209 V C 2.035 178.189 176.094 0.100 0.000 1.051 209 V CA 2.028 64.432 62.300 0.173 0.000 1.036 209 V CB -0.626 31.292 31.823 0.159 0.000 0.654 209 V HN 0.350 nan 8.190 nan 0.000 0.451 210 D N 0.577 120.982 120.400 0.008 0.000 2.084 210 D HA -0.158 4.479 4.640 -0.006 0.000 0.194 210 D C 2.255 178.525 176.300 -0.051 0.000 0.990 210 D CA 1.769 55.761 54.000 -0.013 0.000 0.826 210 D CB -0.342 40.446 40.800 -0.021 0.000 0.971 210 D HN 0.457 nan 8.370 nan 0.000 0.453 211 A N 0.847 123.583 122.820 -0.140 0.000 1.908 211 A HA -0.186 4.131 4.320 -0.006 0.000 0.218 211 A C 2.096 179.562 177.584 -0.197 0.000 1.181 211 A CA 1.174 53.099 52.037 -0.187 0.000 0.627 211 A CB -1.018 17.790 19.000 -0.321 0.000 0.818 211 A HN 0.252 nan 8.150 nan 0.000 0.445 212 F N 1.685 121.334 119.950 -0.501 0.000 2.102 212 F HA -0.179 4.345 4.527 -0.004 0.000 0.298 212 F C 2.489 178.300 175.800 0.019 0.000 1.105 212 F CA 1.928 59.801 58.000 -0.211 0.000 1.239 212 F CB -0.569 38.368 39.000 -0.106 0.000 0.991 212 F HN 0.205 nan 8.300 nan 0.000 0.474 213 S N 0.965 116.574 115.700 -0.150 0.000 2.359 213 S HA -0.226 4.241 4.470 -0.006 0.000 0.224 213 S C 2.372 176.900 174.600 -0.121 0.000 1.035 213 S CA 1.259 59.336 58.200 -0.206 0.000 1.018 213 S CB -1.173 61.992 63.200 -0.058 0.000 0.876 213 S HN 0.584 nan 8.310 nan 0.000 0.448 214 A N 1.969 124.765 122.820 -0.040 0.000 1.917 214 A HA -0.186 4.131 4.320 -0.006 0.000 0.219 214 A C 2.118 179.729 177.584 0.045 0.000 1.182 214 A CA 2.058 54.100 52.037 0.010 0.000 0.633 214 A CB -0.587 18.431 19.000 0.031 0.000 0.819 214 A HN 0.338 nan 8.150 nan 0.000 0.448 215 R N 0.034 120.586 120.500 0.086 0.000 2.092 215 R HA 0.032 4.368 4.340 -0.006 0.000 0.231 215 R C 1.867 178.243 176.300 0.126 0.000 1.119 215 R CA 1.499 57.702 56.100 0.172 0.000 0.970 215 R CB -0.826 29.697 30.300 0.371 0.000 0.864 215 R HN 0.540 nan 8.270 nan 0.000 0.440 216 L N -0.237 120.973 121.223 -0.022 0.000 2.093 216 L HA -0.071 4.266 4.340 -0.006 0.000 0.208 216 L C 2.587 179.509 176.870 0.086 0.000 1.085 216 L CA 1.304 56.134 54.840 -0.017 0.000 0.755 216 L CB -0.383 41.526 42.059 -0.250 0.000 0.904 216 L HN 0.199 nan 8.230 nan 0.000 0.435 217 R N -0.064 120.458 120.500 0.036 0.000 2.081 217 R HA -0.141 4.196 4.340 -0.006 0.000 0.235 217 R C 2.421 178.775 176.300 0.090 0.000 1.131 217 R CA 1.342 57.475 56.100 0.055 0.000 0.960 217 R CB -0.400 29.913 30.300 0.022 0.000 0.856 217 R HN 0.345 nan 8.270 nan 0.000 0.436 218 A N 0.665 123.548 122.820 0.105 0.000 1.883 218 A HA -0.217 4.099 4.320 -0.006 0.000 0.217 218 A C 1.957 179.629 177.584 0.146 0.000 1.186 218 A CA 1.303 53.401 52.037 0.102 0.000 0.624 218 A CB -0.674 18.392 19.000 0.111 0.000 0.822 218 A HN 0.399 nan 8.150 nan 0.000 0.444 219 F N 0.384 120.387 119.950 0.088 0.000 2.186 219 F HA -0.083 4.442 4.527 -0.003 0.000 0.299 219 F C 2.684 178.609 175.800 0.209 0.000 1.090 219 F CA 1.715 59.826 58.000 0.185 0.000 1.307 219 F CB -0.157 38.958 39.000 0.192 0.000 1.019 219 F HN 0.236 nan 8.300 nan 0.000 0.489 220 S N -0.278 115.596 115.700 0.289 0.000 2.387 220 S HA -0.145 4.321 4.470 -0.006 0.000 0.226 220 S C 1.690 176.325 174.600 0.058 0.000 1.026 220 S CA 1.568 59.880 58.200 0.186 0.000 0.972 220 S CB -0.468 62.836 63.200 0.173 0.000 0.814 220 S HN 0.427 nan 8.310 nan 0.000 0.477 221 D N 1.182 121.595 120.400 0.022 0.000 2.084 221 D HA -0.047 4.589 4.640 -0.006 0.000 0.196 221 D C 2.095 178.330 176.300 -0.110 0.000 0.985 221 D CA 0.917 54.900 54.000 -0.028 0.000 0.826 221 D CB -0.468 40.319 40.800 -0.021 0.000 0.978 221 D HN 0.399 nan 8.370 nan 0.000 0.456 222 R N -0.325 120.051 120.500 -0.208 0.000 2.115 222 R HA -0.209 4.127 4.340 -0.006 0.000 0.239 222 R C 1.845 177.834 176.300 -0.519 0.000 1.133 222 R CA 1.605 57.439 56.100 -0.443 0.000 0.935 222 R CB -0.391 29.495 30.300 -0.690 0.000 0.853 222 R HN 0.241 nan 8.270 nan 0.000 0.433 223 Y N -0.693 119.472 120.300 -0.225 0.000 2.523 223 Y HA 0.280 4.828 4.550 -0.004 0.000 0.279 223 Y C 1.348 177.187 175.900 -0.102 0.000 1.139 223 Y CA 0.565 58.539 58.100 -0.211 0.000 1.296 223 Y CB 0.404 38.624 38.460 -0.401 0.000 1.045 223 Y HN 0.480 nan 8.280 nan 0.000 0.538 224 G N 1.179 109.997 108.800 0.029 0.000 2.273 224 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.280 224 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.280 224 G C -0.090 174.867 174.900 0.096 0.000 1.047 224 G CA 0.351 45.481 45.100 0.050 0.000 0.869 224 G HN 0.411 nan 8.290 nan 0.000 0.502 225 V N -3.238 116.755 119.914 0.132 0.000 2.769 225 V HA 0.877 4.994 4.120 -0.006 0.000 0.312 225 V C 0.099 176.324 176.094 0.218 0.000 1.058 225 V CA -1.344 61.072 62.300 0.192 0.000 0.952 225 V CB 2.059 34.019 31.823 0.228 0.000 1.019 225 V HN 0.461 nan 8.190 nan 0.000 0.445 226 Q N 2.215 122.175 119.800 0.267 0.000 2.294 226 Q HA 0.531 4.867 4.340 -0.006 0.000 0.257 226 Q C -0.834 175.304 176.000 0.231 0.000 0.955 226 Q CA 0.036 55.954 55.803 0.193 0.000 0.936 226 Q CB 0.833 29.670 28.738 0.166 0.000 1.188 226 Q HN 0.774 nan 8.270 nan 0.000 0.420 227 I N 5.114 125.744 120.570 0.101 0.000 2.371 227 I HA 0.172 4.338 4.170 -0.006 0.000 0.290 227 I C -0.686 175.386 176.117 -0.075 0.000 1.028 227 I CA -0.553 60.833 61.300 0.142 0.000 1.345 227 I CB 0.478 38.562 38.000 0.139 0.000 1.407 227 I HN 0.636 nan 8.210 nan 0.000 0.501 228 Y N 6.449 126.879 120.300 0.215 0.000 2.331 228 Y HA 0.507 5.054 4.550 -0.006 0.000 0.338 228 Y C -0.098 175.876 175.900 0.123 0.000 0.992 228 Y CA -0.562 57.623 58.100 0.142 0.000 1.121 228 Y CB 1.273 39.829 38.460 0.161 0.000 1.184 228 Y HN 0.319 nan 8.280 nan 0.000 0.469 229 L N 3.483 124.822 121.223 0.194 0.000 2.322 229 L HA 0.448 4.785 4.340 -0.006 0.000 0.279 229 L C -0.143 176.824 176.870 0.161 0.000 1.036 229 L CA -0.499 54.446 54.840 0.175 0.000 0.807 229 L CB 1.523 43.664 42.059 0.137 0.000 1.226 229 L HN 0.649 nan 8.230 nan 0.000 0.433 230 E N 3.402 123.685 120.200 0.137 0.000 3.659 230 E HA 0.196 4.542 4.350 -0.006 0.000 0.217 230 E C -2.383 174.254 176.600 0.063 0.000 1.141 230 E CA -1.586 54.865 56.400 0.085 0.000 1.340 230 E CB 0.657 30.412 29.700 0.091 0.000 1.295 230 E HN 0.328 nan 8.360 nan 0.000 0.434 231 P HA 0.016 nan 4.420 nan 0.000 0.271 231 P C 0.279 177.545 177.300 -0.057 0.000 1.226 231 P CA 0.280 63.371 63.100 -0.014 0.000 0.765 231 P CB 1.950 33.642 31.700 -0.015 0.000 0.835 232 G N 2.921 111.678 108.800 -0.073 0.000 2.687 232 G HA2 -0.070 3.887 3.960 -0.006 0.000 0.222 232 G HA3 -0.070 3.887 3.960 -0.006 0.000 0.222 232 G C 1.242 176.047 174.900 -0.157 0.000 1.445 232 G CA 0.217 45.261 45.100 -0.094 0.000 0.836 232 G HN 0.423 nan 8.290 nan 0.000 0.598 233 E N 0.968 121.092 120.200 -0.126 0.000 2.086 233 E HA -0.127 4.219 4.350 -0.006 0.000 0.200 233 E C 2.643 179.067 176.600 -0.293 0.000 1.012 233 E CA 1.805 58.102 56.400 -0.173 0.000 0.812 233 E CB -0.570 29.057 29.700 -0.122 0.000 0.743 233 E HN 0.308 nan 8.360 nan 0.000 0.453 234 A N -0.362 122.230 122.820 -0.380 0.000 2.024 234 A HA -0.192 4.125 4.320 -0.006 0.000 0.220 234 A C 2.346 179.699 177.584 -0.384 0.000 1.164 234 A CA 1.892 53.621 52.037 -0.514 0.000 0.643 234 A CB -0.565 17.891 19.000 -0.908 0.000 0.806 234 A HN 0.274 nan 8.150 nan 0.000 0.451 235 S N -0.463 115.062 115.700 -0.291 0.000 2.383 235 S HA -0.089 4.378 4.470 -0.006 0.000 0.227 235 S C 1.358 175.784 174.600 -0.290 0.000 1.026 235 S CA 1.520 59.581 58.200 -0.232 0.000 0.981 235 S CB -0.250 62.844 63.200 -0.176 0.000 0.818 235 S HN 0.879 nan 8.310 nan 0.000 0.472 236 I N -0.304 120.068 120.570 -0.330 0.000 4.147 236 I HA 0.260 4.427 4.170 -0.006 0.000 0.329 236 I C 0.171 176.137 176.117 -0.251 0.000 1.424 236 I CA -0.753 60.321 61.300 -0.376 0.000 1.127 236 I CB -1.010 36.603 38.000 -0.646 0.000 1.128 236 I HN -0.130 nan 8.210 nan 0.000 0.417 237 T N 0.273 114.690 114.554 -0.229 0.000 2.933 237 T HA 0.154 4.501 4.350 -0.006 0.000 0.306 237 T C 0.559 175.177 174.700 -0.138 0.000 1.045 237 T CA -0.199 61.792 62.100 -0.181 0.000 1.143 237 T CB 0.092 68.834 68.868 -0.210 0.000 1.003 237 T HN 0.461 nan 8.240 nan 0.000 0.540 238 K N 0.280 120.625 120.400 -0.092 0.000 3.035 238 K HA -0.207 4.110 4.320 -0.006 0.000 0.262 238 K C 1.063 177.626 176.600 -0.062 0.000 1.024 238 K CA 0.813 57.063 56.287 -0.063 0.000 0.748 238 K CB -1.929 30.532 32.500 -0.064 0.000 1.247 238 K HN 0.930 nan 8.250 nan 0.000 0.482 239 S N -2.529 113.130 115.700 -0.068 0.000 2.549 239 S HA 0.092 4.559 4.470 -0.006 0.000 0.225 239 S C 0.590 175.182 174.600 -0.014 0.000 1.039 239 S CA -0.084 58.080 58.200 -0.061 0.000 0.942 239 S CB 0.945 64.078 63.200 -0.113 0.000 0.881 239 S HN 0.123 nan 8.310 nan 0.000 0.503 240 T N 2.627 117.189 114.554 0.013 0.000 2.893 240 T HA 0.686 5.033 4.350 -0.006 0.000 0.291 240 T C -0.722 174.027 174.700 0.082 0.000 1.028 240 T CA -0.451 61.692 62.100 0.072 0.000 0.995 240 T CB 1.946 70.887 68.868 0.120 0.000 1.051 240 T HN 0.470 nan 8.240 nan 0.000 0.470 241 T N -0.033 114.573 114.554 0.086 0.000 2.907 241 T HA 0.719 5.066 4.350 -0.006 0.000 0.292 241 T C -1.000 173.734 174.700 0.057 0.000 1.043 241 T CA -0.953 61.178 62.100 0.051 0.000 1.003 241 T CB 1.424 70.271 68.868 -0.035 0.000 1.084 241 T HN 0.373 nan 8.240 nan 0.000 0.483 242 L N 2.036 123.288 121.223 0.049 0.000 2.265 242 L HA 0.503 4.840 4.340 -0.006 0.000 0.289 242 L C -0.497 176.219 176.870 -0.256 0.000 1.033 242 L CA -0.316 54.474 54.840 -0.083 0.000 0.814 242 L CB 0.618 42.717 42.059 0.066 0.000 1.203 242 L HN 0.618 nan 8.230 nan 0.000 0.423 243 E N 5.703 125.605 120.200 -0.497 0.000 2.130 243 E HA 0.426 4.773 4.350 -0.006 0.000 0.284 243 E C -0.513 175.786 176.600 -0.501 0.000 1.018 243 E CA -0.204 55.826 56.400 -0.616 0.000 0.817 243 E CB 1.733 30.788 29.700 -1.076 0.000 1.078 243 E HN 0.512 nan 8.360 nan 0.000 0.396 244 V N 0.188 119.865 119.914 -0.394 0.000 3.046 244 V HA 0.702 4.819 4.120 -0.006 0.000 0.316 244 V C 0.013 175.973 176.094 -0.223 0.000 1.104 244 V CA -0.773 61.369 62.300 -0.264 0.000 1.006 244 V CB 2.132 33.823 31.823 -0.220 0.000 1.058 244 V HN 0.439 nan 8.190 nan 0.000 0.440 245 T N 1.755 116.227 114.554 -0.137 0.000 2.859 245 T HA 0.570 4.917 4.350 -0.006 0.000 0.281 245 T C -0.218 174.418 174.700 -0.107 0.000 1.005 245 T CA -0.371 61.659 62.100 -0.117 0.000 1.025 245 T CB 1.538 70.367 68.868 -0.066 0.000 0.977 245 T HN 0.742 nan 8.240 nan 0.000 0.458 246 V N 4.707 124.541 119.914 -0.133 0.000 2.529 246 V HA 0.104 4.221 4.120 -0.006 0.000 0.292 246 V C 1.040 177.090 176.094 -0.073 0.000 1.028 246 V CA 0.332 62.559 62.300 -0.122 0.000 1.074 246 V CB 0.231 31.943 31.823 -0.185 0.000 0.958 246 V HN 0.815 nan 8.190 nan 0.000 0.481 247 L N 2.546 123.746 121.223 -0.037 0.000 2.575 247 L HA 0.431 4.767 4.340 -0.006 0.000 0.228 247 L C 0.321 177.186 176.870 -0.009 0.000 1.075 247 L CA 0.465 55.296 54.840 -0.016 0.000 0.867 247 L CB 0.428 42.493 42.059 0.009 0.000 1.097 247 L HN 0.715 nan 8.230 nan 0.000 0.485 248 D N -1.872 118.524 120.400 -0.007 0.000 2.685 248 D HA 0.312 4.949 4.640 -0.006 0.000 0.236 248 D C -1.216 175.095 176.300 0.020 0.000 1.233 248 D CA -0.142 53.864 54.000 0.011 0.000 0.760 248 D CB 2.102 42.919 40.800 0.029 0.000 1.410 248 D HN -0.247 nan 8.370 nan 0.000 0.439 249 T N 1.335 115.914 114.554 0.043 0.000 2.933 249 T HA 0.733 5.080 4.350 -0.006 0.000 0.305 249 T C -1.547 173.224 174.700 0.118 0.000 1.092 249 T CA -0.425 61.731 62.100 0.093 0.000 1.008 249 T CB 0.608 69.529 68.868 0.088 0.000 1.102 249 T HN 0.588 nan 8.240 nan 0.000 0.469 250 L N 2.200 123.518 121.223 0.158 0.000 2.838 250 L HA 0.798 5.135 4.340 -0.006 0.000 0.266 250 L C -2.325 174.653 176.870 0.181 0.000 1.040 250 L CA -1.101 53.824 54.840 0.143 0.000 0.906 250 L CB 1.902 44.020 42.059 0.098 0.000 1.501 250 L HN 0.686 nan 8.230 nan 0.000 0.407 251 Y N 0.988 121.305 120.300 0.028 0.000 2.363 251 Y HA 0.711 5.257 4.550 -0.005 0.000 0.325 251 Y C -0.232 175.675 175.900 0.012 0.000 0.984 251 Y CA 0.253 58.358 58.100 0.009 0.000 1.248 251 Y CB 1.514 39.969 38.460 -0.008 0.000 1.116 251 Y HN 0.907 nan 8.280 nan 0.000 0.470 252 N N 3.137 121.699 118.700 -0.230 0.000 2.762 252 N HA 0.484 5.220 4.740 -0.006 0.000 0.252 252 N C 0.818 176.133 175.510 -0.325 0.000 1.269 252 N CA -0.071 52.885 53.050 -0.158 0.000 0.799 252 N CB 0.601 39.050 38.487 -0.063 0.000 1.173 252 N HN 1.318 nan 8.380 nan 0.000 0.516 253 G N -1.345 107.183 108.800 -0.453 0.000 2.498 253 G HA2 0.173 4.129 3.960 -0.006 0.000 0.229 253 G HA3 0.173 4.129 3.960 -0.006 0.000 0.229 253 G C 0.630 175.083 174.900 -0.745 0.000 1.156 253 G CA 1.222 46.084 45.100 -0.398 0.000 0.680 253 G HN 1.698 nan 8.290 nan 0.000 0.512 254 K N 0.147 120.021 120.400 -0.876 0.000 2.444 254 K HA 0.751 5.068 4.320 -0.006 0.000 0.252 254 K C -0.146 176.033 176.600 -0.701 0.000 0.993 254 K CA -0.277 55.614 56.287 -0.660 0.000 0.847 254 K CB 0.471 32.816 32.500 -0.258 0.000 1.340 254 K HN 0.391 nan 8.250 nan 0.000 0.446 255 N N 1.638 120.189 118.700 -0.248 0.000 2.468 255 N HA 0.206 4.943 4.740 -0.006 0.000 0.265 255 N C -0.680 174.821 175.510 -0.015 0.000 1.199 255 N CA 0.162 53.131 53.050 -0.135 0.000 0.928 255 N CB 0.271 38.410 38.487 -0.581 0.000 1.059 255 N HN 0.478 nan 8.380 nan 0.000 0.467 256 L N 1.412 122.719 121.223 0.141 0.000 2.342 256 L HA 0.726 5.063 4.340 -0.006 0.000 0.271 256 L C -0.062 177.001 176.870 0.322 0.000 1.008 256 L CA -0.925 54.043 54.840 0.213 0.000 0.818 256 L CB 1.836 43.954 42.059 0.098 0.000 1.296 256 L HN 0.424 nan 8.230 nan 0.000 0.427 257 A N 3.846 126.812 122.820 0.244 0.000 2.398 257 A HA 0.769 5.085 4.320 -0.006 0.000 0.301 257 A C -0.966 176.681 177.584 0.105 0.000 1.041 257 A CA -0.458 51.642 52.037 0.105 0.000 0.711 257 A CB 1.309 20.260 19.000 -0.081 0.000 1.240 257 A HN 0.603 nan 8.150 nan 0.000 0.420 258 I N 2.945 123.558 120.570 0.071 0.000 2.377 258 I HA 0.548 4.715 4.170 -0.006 0.000 0.293 258 I C -0.039 176.111 176.117 0.055 0.000 0.987 258 I CA -0.980 60.375 61.300 0.092 0.000 1.185 258 I CB 1.731 39.782 38.000 0.085 0.000 1.341 258 I HN 0.547 nan 8.210 nan 0.000 0.455 259 V N 1.231 121.195 119.914 0.083 0.000 3.019 259 V HA 0.456 4.573 4.120 -0.006 0.000 0.317 259 V C -0.234 175.907 176.094 0.079 0.000 1.094 259 V CA -0.896 61.422 62.300 0.030 0.000 1.000 259 V CB 1.835 33.636 31.823 -0.038 0.000 1.060 259 V HN 0.793 nan 8.190 nan 0.000 0.443 260 D N 1.078 121.506 120.400 0.047 0.000 2.885 260 D HA 0.396 5.033 4.640 -0.006 0.000 0.234 260 D C 0.073 176.465 176.300 0.153 0.000 1.129 260 D CA 0.393 54.444 54.000 0.085 0.000 0.991 260 D CB 0.157 40.986 40.800 0.049 0.000 1.137 260 D HN 0.689 nan 8.370 nan 0.000 0.459 261 S N -0.680 115.168 115.700 0.247 0.000 2.636 261 S HA 0.650 5.116 4.470 -0.006 0.000 0.268 261 S C -1.856 173.002 174.600 0.430 0.000 1.159 261 S CA -0.766 57.696 58.200 0.435 0.000 0.815 261 S CB 1.596 65.056 63.200 0.434 0.000 1.130 261 S HN 0.206 nan 8.310 nan 0.000 0.471 262 S N 0.842 116.719 115.700 0.295 0.000 2.546 262 S HA 0.432 4.898 4.470 -0.006 0.000 0.272 262 S C 0.925 175.423 174.600 -0.170 0.000 1.140 262 S CA -0.428 57.810 58.200 0.062 0.000 0.920 262 S CB 0.971 64.200 63.200 0.048 0.000 1.083 262 S HN 0.904 nan 8.310 nan 0.000 0.476 263 I N 2.121 122.424 120.570 -0.446 0.000 2.493 263 I HA 0.066 4.233 4.170 -0.006 0.000 0.254 263 I C 1.896 177.787 176.117 -0.377 0.000 1.160 263 I CA 1.542 62.508 61.300 -0.555 0.000 1.445 263 I CB -0.240 37.303 38.000 -0.763 0.000 1.086 263 I HN 0.794 nan 8.210 nan 0.000 0.433 264 E N 1.881 121.813 120.200 -0.446 0.000 2.106 264 E HA -0.160 4.187 4.350 -0.006 0.000 0.192 264 E C 2.223 178.595 176.600 -0.380 0.000 0.984 264 E CA 1.303 57.378 56.400 -0.542 0.000 0.806 264 E CB -0.060 28.982 29.700 -1.098 0.000 0.750 264 E HN 0.641 nan 8.360 nan 0.000 0.458 265 A N -0.368 122.247 122.820 -0.342 0.000 2.021 265 A HA 0.087 4.404 4.320 -0.006 0.000 0.216 265 A C 0.449 177.947 177.584 -0.144 0.000 1.163 265 A CA 0.640 52.506 52.037 -0.286 0.000 0.676 265 A CB -0.209 18.495 19.000 -0.492 0.000 0.818 265 A HN 0.335 nan 8.150 nan 0.000 0.453 269 D N 0.497 120.882 120.400 -0.025 0.000 2.149 269 D HA -0.087 4.549 4.640 -0.006 0.000 0.198 269 D C 2.153 178.474 176.300 0.035 0.000 0.990 269 D CA 1.853 55.882 54.000 0.048 0.000 0.839 269 D CB -0.034 40.904 40.800 0.229 0.000 0.948 269 D HN 0.412 nan 8.370 nan 0.000 0.460 270 L N -0.127 121.083 121.223 -0.022 0.000 2.043 270 L HA -0.202 4.135 4.340 -0.006 0.000 0.212 270 L C 2.326 179.129 176.870 -0.112 0.000 1.075 270 L CA 0.729 55.533 54.840 -0.059 0.000 0.752 270 L CB -0.472 41.501 42.059 -0.143 0.000 0.891 270 L HN 0.158 nan 8.230 nan 0.000 0.432 271 L N -0.256 120.855 121.223 -0.186 0.000 2.023 271 L HA -0.142 4.195 4.340 -0.006 0.000 0.205 271 L C 2.433 179.166 176.870 -0.228 0.000 1.073 271 L CA 1.607 56.319 54.840 -0.214 0.000 0.745 271 L CB -0.506 41.393 42.059 -0.266 0.000 0.900 271 L HN 0.001 nan 8.230 nan 0.000 0.435 272 I N -0.293 120.080 120.570 -0.329 0.000 2.113 272 I HA -0.326 3.841 4.170 -0.006 0.000 0.242 272 I C 2.066 177.878 176.117 -0.508 0.000 1.064 272 I CA 1.831 62.813 61.300 -0.529 0.000 1.320 272 I CB -1.607 35.834 38.000 -0.932 0.000 1.028 272 I HN 0.325 nan 8.210 nan 0.000 0.406 273 Y N 0.270 120.524 120.300 -0.076 0.000 2.524 273 Y HA 0.420 4.967 4.550 -0.005 0.000 0.266 273 Y C 1.456 177.321 175.900 -0.057 0.000 1.180 273 Y CA 0.311 58.373 58.100 -0.063 0.000 1.244 273 Y CB -0.696 37.727 38.460 -0.061 0.000 1.125 273 Y HN 0.265 nan 8.280 nan 0.000 0.524 274 R N 0.955 121.464 120.500 0.016 0.000 3.188 274 R HA -0.233 4.103 4.340 -0.006 0.000 0.247 274 R C -0.430 175.882 176.300 0.019 0.000 0.918 274 R CA 1.305 57.400 56.100 -0.008 0.000 0.629 274 R CB -3.156 27.137 30.300 -0.013 0.000 1.087 274 R HN 0.622 nan 8.270 nan 0.000 0.462 275 E N -0.295 119.921 120.200 0.028 0.000 2.281 275 E HA 0.691 5.038 4.350 -0.006 0.000 0.262 275 E C 0.522 177.135 176.600 0.022 0.000 0.933 275 E CA -0.326 56.096 56.400 0.037 0.000 0.809 275 E CB 1.742 31.481 29.700 0.066 0.000 1.242 275 E HN 0.689 nan 8.360 nan 0.000 0.418 276 T N -1.964 112.620 114.554 0.050 0.000 2.952 276 T HA 0.746 5.093 4.350 -0.006 0.000 0.286 276 T C 0.130 174.928 174.700 0.164 0.000 1.024 276 T CA -0.901 61.256 62.100 0.095 0.000 1.029 276 T CB 1.542 70.462 68.868 0.088 0.000 1.094 276 T HN 0.492 nan 8.240 nan 0.000 0.515 277 A N 1.291 124.270 122.820 0.266 0.000 2.249 277 A HA 0.635 4.951 4.320 -0.006 0.000 0.281 277 A C 0.092 177.882 177.584 0.344 0.000 1.127 277 A CA -0.762 51.425 52.037 0.251 0.000 0.833 277 A CB 0.260 19.317 19.000 0.095 0.000 1.140 277 A HN 0.847 nan 8.150 nan 0.000 0.502 278 K N -0.197 120.322 120.400 0.197 0.000 2.270 278 K HA 0.623 4.940 4.320 -0.006 0.000 0.255 278 K C -1.630 174.925 176.600 -0.075 0.000 0.936 278 K CA -0.545 55.809 56.287 0.112 0.000 0.809 278 K CB 2.078 34.632 32.500 0.089 0.000 1.131 278 K HN 0.354 nan 8.250 nan 0.000 0.427 279 V N 3.494 123.274 119.914 -0.224 0.000 2.789 279 V HA 0.520 4.636 4.120 -0.006 0.000 0.311 279 V C -0.636 175.342 176.094 -0.193 0.000 1.073 279 V CA -0.986 61.111 62.300 -0.338 0.000 0.921 279 V CB 2.124 33.528 31.823 -0.699 0.000 1.009 279 V HN 0.609 nan 8.190 nan 0.000 0.426 280 L N 4.541 125.660 121.223 -0.174 0.000 2.381 280 L HA 0.652 4.988 4.340 -0.006 0.000 0.268 280 L C -2.238 174.555 176.870 -0.127 0.000 0.997 280 L CA -1.530 53.238 54.840 -0.119 0.000 0.818 280 L CB 2.618 44.632 42.059 -0.074 0.000 1.310 280 L HN 0.513 nan 8.230 nan 0.000 0.416 281 P HA 0.163 nan 4.420 nan 0.000 0.276 281 P C -0.931 176.288 177.300 -0.134 0.000 1.252 281 P CA -0.513 62.534 63.100 -0.087 0.000 0.802 281 P CB 0.771 32.439 31.700 -0.053 0.000 1.035 282 N N 0.974 119.624 118.700 -0.084 0.000 3.324 282 N HA 0.095 4.832 4.740 -0.006 0.000 0.302 282 N C -0.916 174.561 175.510 -0.055 0.000 1.360 282 N CA -0.157 52.847 53.050 -0.077 0.000 1.190 282 N CB -0.336 38.169 38.487 0.030 0.000 1.462 282 N HN 0.365 nan 8.380 nan 0.000 0.532 283 E N -0.845 119.308 120.200 -0.078 0.000 2.408 283 E HA 0.826 5.172 4.350 -0.006 0.000 0.275 283 E C -0.209 176.385 176.600 -0.010 0.000 0.935 283 E CA -1.386 54.995 56.400 -0.031 0.000 0.775 283 E CB 1.869 31.558 29.700 -0.018 0.000 1.277 283 E HN 0.203 nan 8.360 nan 0.000 0.455 284 G N 0.087 108.893 108.800 0.011 0.000 2.361 284 G HA2 0.042 3.998 3.960 -0.006 0.000 0.331 284 G HA3 0.042 3.998 3.960 -0.006 0.000 0.331 284 G C 0.134 175.021 174.900 -0.021 0.000 1.324 284 G CA -0.162 44.954 45.100 0.026 0.000 0.984 284 G HN 0.615 nan 8.290 nan 0.000 0.586 285 S N -1.332 114.280 115.700 -0.147 0.000 2.470 285 S HA 0.165 4.632 4.470 -0.006 0.000 0.222 285 S C 0.661 175.134 174.600 -0.212 0.000 1.024 285 S CA 1.012 59.071 58.200 -0.234 0.000 0.931 285 S CB -0.086 62.913 63.200 -0.336 0.000 0.791 285 S HN 0.786 nan 8.310 nan 0.000 0.513 286 H N 2.976 122.147 119.070 0.168 0.000 2.705 286 H HA 0.577 5.130 4.556 -0.006 0.000 0.291 286 H C -0.017 175.486 175.328 0.292 0.000 1.085 286 H CA -0.187 55.976 56.048 0.191 0.000 1.357 286 H CB 0.658 30.591 29.762 0.285 0.000 1.419 286 H HN 0.289 nan 8.280 nan 0.000 0.462 287 S N 3.376 119.227 115.700 0.251 0.000 2.480 287 S HA 0.431 4.898 4.470 -0.006 0.000 0.286 287 S C -0.709 174.018 174.600 0.211 0.000 1.180 287 S CA -0.690 57.680 58.200 0.284 0.000 1.075 287 S CB 0.703 63.989 63.200 0.143 0.000 0.996 287 S HN 0.537 nan 8.310 nan 0.000 0.487 291 C N 3.322 122.839 119.300 0.362 0.000 2.779 291 C HA 0.896 5.353 4.460 -0.006 0.000 0.314 291 C C 0.911 176.136 174.990 0.392 0.000 1.231 291 C CA -0.716 58.504 59.018 0.337 0.000 1.652 291 C CB 1.354 29.207 27.740 0.188 0.000 2.198 291 C HN 0.930 nan 8.230 nan 0.000 0.483 292 G N 0.203 109.214 108.800 0.351 0.000 2.599 292 G HA2 0.311 4.268 3.960 -0.006 0.000 0.264 292 G HA3 0.311 4.268 3.960 -0.006 0.000 0.264 292 G C 0.355 175.384 174.900 0.215 0.000 1.200 292 G CA -0.370 44.940 45.100 0.350 0.000 0.896 292 G HN 0.878 nan 8.290 nan 0.000 0.536 293 K N -0.384 120.136 120.400 0.200 0.000 2.743 293 K HA 0.047 4.363 4.320 -0.006 0.000 0.219 293 K C 0.730 177.398 176.600 0.113 0.000 1.003 293 K CA 0.193 56.562 56.287 0.137 0.000 1.156 293 K CB -0.403 32.174 32.500 0.129 0.000 0.932 293 K HN 0.466 nan 8.250 nan 0.000 0.490 294 S N -1.524 114.258 115.700 0.138 0.000 2.740 294 S HA 0.255 4.722 4.470 -0.006 0.000 0.300 294 S C 0.316 174.982 174.600 0.110 0.000 1.147 294 S CA -0.808 57.468 58.200 0.128 0.000 0.871 294 S CB 1.378 64.740 63.200 0.271 0.000 1.173 294 S HN 0.296 nan 8.310 nan 0.000 0.510 295 C N 1.181 120.540 119.300 0.098 0.000 2.469 295 C HA 0.681 5.137 4.460 -0.006 0.000 0.298 295 C C -0.326 174.709 174.990 0.075 0.000 1.436 295 C CA -0.798 58.263 59.018 0.072 0.000 1.783 295 C CB -2.435 25.333 27.740 0.046 0.000 2.726 295 C HN 0.567 nan 8.230 nan 0.000 0.541 296 L N 1.318 122.596 121.223 0.092 0.000 2.334 296 L HA 0.587 4.924 4.340 -0.006 0.000 0.277 296 L C 1.699 178.579 176.870 0.017 0.000 1.075 296 L CA 0.593 55.467 54.840 0.058 0.000 0.804 296 L CB 0.640 42.731 42.059 0.053 0.000 1.174 296 L HN 0.396 nan 8.230 nan 0.000 0.438 297 A N 3.173 125.995 122.820 0.003 0.000 1.869 297 A HA -0.190 4.126 4.320 -0.006 0.000 0.218 297 A C 2.038 179.604 177.584 -0.029 0.000 1.203 297 A CA 2.185 54.215 52.037 -0.011 0.000 0.638 297 A CB -1.464 17.526 19.000 -0.016 0.000 0.831 297 A HN 0.912 nan 8.150 nan 0.000 0.450 298 G N -0.857 107.912 108.800 -0.052 0.000 2.470 298 G HA2 -0.163 3.793 3.960 -0.006 0.000 0.220 298 G HA3 -0.163 3.793 3.960 -0.006 0.000 0.220 298 G C 0.633 175.469 174.900 -0.106 0.000 1.121 298 G CA 0.886 45.936 45.100 -0.083 0.000 0.766 298 G HN 0.481 nan 8.290 nan 0.000 0.553 299 D N 0.782 121.129 120.400 -0.088 0.000 2.542 299 D HA 0.180 4.816 4.640 -0.006 0.000 0.242 299 D C -0.647 175.605 176.300 -0.079 0.000 1.207 299 D CA 0.229 54.163 54.000 -0.111 0.000 1.172 299 D CB -0.197 40.586 40.800 -0.027 0.000 1.126 299 D HN -0.046 nan 8.370 nan 0.000 0.500 300 V N 4.633 124.457 119.914 -0.150 0.000 2.577 300 V HA 0.111 4.228 4.120 -0.006 0.000 0.294 300 V C 0.717 176.753 176.094 -0.097 0.000 1.052 300 V CA -0.712 61.567 62.300 -0.035 0.000 0.891 300 V CB 1.330 33.145 31.823 -0.013 0.000 1.017 300 V HN 0.229 nan 8.190 nan 0.000 0.436 301 F N 2.929 122.895 119.950 0.028 0.000 2.186 301 F HA 0.332 4.856 4.527 -0.006 0.000 0.299 301 F C 1.664 177.558 175.800 0.155 0.000 1.090 301 F CA 1.953 59.948 58.000 -0.008 0.000 1.307 301 F CB 0.104 39.021 39.000 -0.138 0.000 1.019 301 F HN 0.744 nan 8.300 nan 0.000 0.489 302 G N -0.835 108.144 108.800 0.297 0.000 2.339 302 G HA2 0.105 4.062 3.960 -0.006 0.000 0.275 302 G HA3 0.105 4.062 3.960 -0.006 0.000 0.275 302 G C -1.537 173.054 174.900 -0.515 0.000 1.323 302 G CA -0.899 44.117 45.100 -0.141 0.000 0.927 302 G HN -0.023 nan 8.290 nan 0.000 0.486 303 E N -0.218 119.349 120.200 -1.056 0.000 2.216 303 E HA 0.642 4.988 4.350 -0.006 0.000 0.260 303 E C -1.424 174.672 176.600 -0.840 0.000 0.880 303 E CA -0.559 55.441 56.400 -0.667 0.000 0.765 303 E CB 1.087 30.621 29.700 -0.276 0.000 1.174 303 E HN 0.321 nan 8.360 nan 0.000 0.417 304 F N 1.343 121.413 119.950 0.201 0.000 2.620 304 F HA 0.571 5.095 4.527 -0.006 0.000 0.320 304 F C 0.218 176.061 175.800 0.071 0.000 1.069 304 F CA -1.074 56.969 58.000 0.071 0.000 0.953 304 F CB 1.366 40.349 39.000 -0.028 0.000 1.322 304 F HN 0.177 nan 8.300 nan 0.000 0.479 305 R N 0.615 121.133 120.500 0.030 0.000 2.604 305 R HA 0.758 5.095 4.340 -0.006 0.000 0.287 305 R C -1.798 174.338 176.300 -0.273 0.000 0.970 305 R CA -0.710 55.416 56.100 0.043 0.000 0.946 305 R CB 1.560 31.883 30.300 0.037 0.000 1.127 305 R HN 0.502 nan 8.270 nan 0.000 0.473 306 F N -0.859 119.222 119.950 0.219 0.000 2.599 306 F HA 0.404 4.928 4.527 -0.005 0.000 0.311 306 F C 0.810 176.737 175.800 0.212 0.000 1.076 306 F CA -0.900 57.212 58.000 0.186 0.000 0.937 306 F CB 1.888 40.994 39.000 0.177 0.000 1.282 306 F HN 0.587 nan 8.300 nan 0.000 0.460 307 A N 0.794 123.812 122.820 0.331 0.000 1.872 307 A HA 0.308 4.625 4.320 -0.006 0.000 0.214 307 A C 0.985 178.787 177.584 0.364 0.000 1.187 307 A CA 1.618 53.798 52.037 0.238 0.000 0.614 307 A CB -0.787 18.299 19.000 0.143 0.000 0.826 307 A HN 0.791 nan 8.150 nan 0.000 0.442 308 E N -0.043 120.355 120.200 0.331 0.000 2.232 308 E HA 0.558 4.905 4.350 -0.006 0.000 0.264 308 E C -0.560 176.074 176.600 0.057 0.000 0.973 308 E CA -0.651 55.889 56.400 0.233 0.000 0.849 308 E CB 0.257 30.015 29.700 0.097 0.000 1.198 308 E HN 0.519 nan 8.360 nan 0.000 0.407 309 E N 0.084 120.134 120.200 -0.250 0.000 2.392 309 E HA 0.230 4.577 4.350 -0.006 0.000 0.264 309 E C -0.298 176.167 176.600 -0.224 0.000 1.024 309 E CA -0.134 56.090 56.400 -0.294 0.000 0.903 309 E CB 0.478 30.012 29.700 -0.277 0.000 0.963 309 E HN 0.477 nan 8.360 nan 0.000 0.432 310 L N 4.126 125.110 121.223 -0.398 0.000 2.410 310 L HA 0.184 4.520 4.340 -0.006 0.000 0.273 310 L C 0.331 177.014 176.870 -0.312 0.000 1.152 310 L CA 0.486 54.962 54.840 -0.608 0.000 0.855 310 L CB 0.359 41.662 42.059 -1.260 0.000 1.129 310 L HN 0.394 nan 8.230 nan 0.000 0.463 311 K N 2.037 122.286 120.400 -0.252 0.000 2.375 311 K HA 0.436 4.753 4.320 -0.006 0.000 0.249 311 K C -0.999 175.517 176.600 -0.141 0.000 0.942 311 K CA -0.982 55.216 56.287 -0.148 0.000 0.806 311 K CB 2.720 35.155 32.500 -0.109 0.000 1.227 311 K HN 0.179 nan 8.250 nan 0.000 0.430 312 V N 1.847 121.705 119.914 -0.092 0.000 2.644 312 V HA 0.025 4.141 4.120 -0.006 0.000 0.305 312 V C 1.375 177.423 176.094 -0.077 0.000 1.053 312 V CA 2.043 64.298 62.300 -0.075 0.000 1.186 312 V CB 0.320 32.117 31.823 -0.044 0.000 0.895 312 V HN 1.187 nan 8.190 nan 0.000 0.490 313 G N 3.755 112.507 108.800 -0.079 0.000 2.232 313 G HA2 -0.187 3.770 3.960 -0.006 0.000 0.226 313 G HA3 -0.187 3.770 3.960 -0.006 0.000 0.226 313 G C 0.004 174.848 174.900 -0.094 0.000 0.996 313 G CA 0.036 45.092 45.100 -0.073 0.000 0.626 313 G HN 0.666 nan 8.290 nan 0.000 0.509 314 D N 0.509 120.830 120.400 -0.131 0.000 2.382 314 D HA 0.503 5.140 4.640 -0.006 0.000 0.240 314 D C 0.829 177.028 176.300 -0.168 0.000 1.146 314 D CA 0.103 54.008 54.000 -0.158 0.000 0.897 314 D CB 0.831 41.497 40.800 -0.223 0.000 1.197 314 D HN 0.498 nan 8.370 nan 0.000 0.432 315 R N 1.395 121.801 120.500 -0.157 0.000 2.407 315 R HA 0.600 4.937 4.340 -0.006 0.000 0.303 315 R C -1.053 175.118 176.300 -0.217 0.000 0.981 315 R CA -0.306 55.690 56.100 -0.174 0.000 0.905 315 R CB 0.460 30.682 30.300 -0.129 0.000 1.099 315 R HN 0.420 nan 8.270 nan 0.000 0.459 316 I N 2.422 122.810 120.570 -0.304 0.000 2.582 316 I HA 0.320 4.487 4.170 -0.006 0.000 0.292 316 I C -0.737 175.046 176.117 -0.557 0.000 1.066 316 I CA -0.832 60.226 61.300 -0.402 0.000 1.053 316 I CB 2.675 40.356 38.000 -0.532 0.000 1.241 316 I HN 0.614 nan 8.210 nan 0.000 0.421 317 S N 5.144 120.529 115.700 -0.524 0.000 2.498 317 S HA 0.584 5.051 4.470 -0.006 0.000 0.317 317 S C -0.701 173.568 174.600 -0.553 0.000 1.090 317 S CA -0.502 57.409 58.200 -0.482 0.000 1.089 317 S CB 0.697 63.737 63.200 -0.265 0.000 0.997 317 S HN 0.224 nan 8.310 nan 0.000 0.470 318 F N 2.563 122.399 119.950 -0.190 0.000 2.410 318 F HA 0.377 4.900 4.527 -0.006 0.000 0.348 318 F C 1.080 176.834 175.800 -0.076 0.000 1.106 318 F CA -0.675 57.237 58.000 -0.147 0.000 1.163 318 F CB 0.641 39.592 39.000 -0.082 0.000 1.129 318 F HN 0.344 nan 8.300 nan 0.000 0.516 319 Q N 0.953 120.818 119.800 0.109 0.000 2.256 319 Q HA 0.126 4.463 4.340 -0.006 0.000 0.232 319 Q C -0.034 176.015 176.000 0.082 0.000 0.965 319 Q CA -0.480 55.355 55.803 0.052 0.000 0.908 319 Q CB 0.777 29.520 28.738 0.008 0.000 1.209 319 Q HN 0.671 nan 8.270 nan 0.000 0.489 320 D N 0.123 120.553 120.400 0.050 0.000 2.735 320 D HA -0.208 4.429 4.640 -0.006 0.000 0.235 320 D C -0.563 175.787 176.300 0.084 0.000 1.175 320 D CA 0.929 54.954 54.000 0.041 0.000 0.683 320 D CB -0.796 40.016 40.800 0.019 0.000 1.008 320 D HN 0.626 nan 8.370 nan 0.000 0.416 321 A N 0.070 122.962 122.820 0.120 0.000 2.545 321 A HA 0.644 4.960 4.320 -0.006 0.000 0.277 321 A C 1.859 179.541 177.584 0.162 0.000 1.301 321 A CA 0.669 52.815 52.037 0.182 0.000 0.935 321 A CB 0.309 19.472 19.000 0.271 0.000 1.093 321 A HN 0.498 nan 8.150 nan 0.000 0.519 322 A N -0.289 122.595 122.820 0.107 0.000 2.030 322 A HA 0.450 4.766 4.320 -0.006 0.000 0.215 322 A C 1.445 179.116 177.584 0.145 0.000 1.164 322 A CA 0.874 52.988 52.037 0.130 0.000 0.697 322 A CB -0.323 18.712 19.000 0.059 0.000 0.827 322 A HN 0.732 nan 8.150 nan 0.000 0.457 323 G N -2.256 106.590 108.800 0.077 0.000 2.339 323 G HA2 0.425 4.382 3.960 -0.006 0.000 0.287 323 G HA3 0.425 4.382 3.960 -0.006 0.000 0.287 323 G C -0.166 174.806 174.900 0.119 0.000 1.163 323 G CA -0.392 44.717 45.100 0.015 0.000 0.872 323 G HN 0.396 nan 8.290 nan 0.000 0.464 324 Y N 0.012 120.363 120.300 0.086 0.000 3.825 324 Y HA -0.291 4.256 4.550 -0.006 0.000 0.221 324 Y C 1.566 177.493 175.900 0.045 0.000 1.195 324 Y CA 1.018 59.158 58.100 0.066 0.000 1.699 324 Y CB -2.462 36.046 38.460 0.080 0.000 1.531 324 Y HN 0.905 nan 8.280 nan 0.000 0.640 328 K N 0.902 121.301 120.400 -0.001 0.000 2.637 328 K HA 0.305 4.622 4.320 -0.006 0.000 0.184 328 K C 0.124 176.719 176.600 -0.008 0.000 1.200 328 K CA -0.556 55.740 56.287 0.015 0.000 1.122 328 K CB 0.354 32.883 32.500 0.049 0.000 0.926 328 K HN 0.384 nan 8.250 nan 0.000 0.535 329 K N 1.600 121.983 120.400 -0.029 0.000 2.319 329 K HA 0.158 4.474 4.320 -0.006 0.000 0.265 329 K C -0.506 176.019 176.600 -0.125 0.000 1.000 329 K CA -0.154 56.114 56.287 -0.031 0.000 0.943 329 K CB 0.185 32.668 32.500 -0.029 0.000 0.950 329 K HN 0.344 nan 8.250 nan 0.000 0.485 330 N N 0.059 118.678 118.700 -0.135 0.000 3.204 330 N HA 0.285 5.021 4.740 -0.006 0.000 0.285 330 N C -1.382 174.018 175.510 -0.183 0.000 1.536 330 N CA -1.146 51.817 53.050 -0.145 0.000 0.832 330 N CB 0.461 38.958 38.487 0.017 0.000 1.645 330 N HN 0.700 nan 8.380 nan 0.000 0.586 331 W N -0.350 121.036 121.300 0.143 0.000 3.086 331 W HA 0.396 5.053 4.660 -0.005 0.000 0.436 331 W C -0.332 176.300 176.519 0.187 0.000 0.939 331 W CA -0.873 56.585 57.345 0.188 0.000 2.108 331 W CB -0.025 29.608 29.460 0.288 0.000 1.093 331 W HN 0.331 nan 8.180 nan 0.000 0.783 332 F N 2.818 122.865 119.950 0.162 0.000 2.580 332 F HA -0.132 4.392 4.527 -0.005 0.000 0.398 332 F C 0.989 176.852 175.800 0.106 0.000 1.023 332 F CA 0.647 58.701 58.000 0.091 0.000 1.188 332 F CB 0.148 39.136 39.000 -0.021 0.000 1.005 332 F HN 0.196 nan 8.300 nan 0.000 0.546 333 N N 3.229 121.655 118.700 -0.457 0.000 2.900 333 N HA -0.202 4.534 4.740 -0.006 0.000 0.240 333 N C 0.877 176.298 175.510 -0.147 0.000 0.953 333 N CA 1.641 54.422 53.050 -0.447 0.000 0.950 333 N CB -1.544 36.467 38.487 -0.792 0.000 1.102 333 N HN 1.419 nan 8.380 nan 0.000 0.593 334 G N -1.192 107.621 108.800 0.021 0.000 2.179 334 G HA2 -0.276 3.681 3.960 -0.006 0.000 0.257 334 G HA3 -0.276 3.681 3.960 -0.006 0.000 0.257 334 G C 0.241 175.124 174.900 -0.029 0.000 1.010 334 G CA 0.964 45.969 45.100 -0.159 0.000 0.736 334 G HN 1.428 nan 8.290 nan 0.000 0.513 335 V N -1.963 118.008 119.914 0.095 0.000 2.763 335 V HA 0.577 4.694 4.120 -0.006 0.000 0.306 335 V C 1.223 177.494 176.094 0.294 0.000 1.059 335 V CA -0.058 62.330 62.300 0.146 0.000 1.138 335 V CB 0.970 32.872 31.823 0.133 0.000 0.940 335 V HN 0.635 nan 8.190 nan 0.000 0.489 339 A N 1.594 124.534 122.820 0.201 0.000 2.406 339 A HA 0.578 4.894 4.320 -0.006 0.000 0.243 339 A C 0.094 177.822 177.584 0.240 0.000 1.082 339 A CA -0.185 51.961 52.037 0.182 0.000 0.786 339 A CB 0.063 19.086 19.000 0.039 0.000 1.029 339 A HN 0.538 nan 8.150 nan 0.000 0.495 340 I N 0.903 121.549 120.570 0.127 0.000 2.336 340 I HA 0.534 4.701 4.170 -0.006 0.000 0.292 340 I C 0.480 176.607 176.117 0.015 0.000 0.991 340 I CA 0.152 61.521 61.300 0.114 0.000 1.227 340 I CB 1.466 39.463 38.000 -0.005 0.000 1.366 340 I HN 0.716 nan 8.210 nan 0.000 0.466 341 A N 7.390 130.255 122.820 0.076 0.000 2.515 341 A HA 0.878 5.194 4.320 -0.006 0.000 0.296 341 A C -0.996 176.615 177.584 0.046 0.000 1.094 341 A CA -0.522 51.527 52.037 0.019 0.000 0.718 341 A CB 1.486 20.484 19.000 -0.004 0.000 1.307 341 A HN 0.616 nan 8.150 nan 0.000 0.408 342 I N 0.870 121.443 120.570 0.004 0.000 2.509 342 I HA 0.461 4.628 4.170 -0.006 0.000 0.293 342 I C 0.228 176.353 176.117 0.014 0.000 1.020 342 I CA -0.553 60.756 61.300 0.015 0.000 1.088 342 I CB 2.018 40.011 38.000 -0.011 0.000 1.267 342 I HN 0.768 nan 8.210 nan 0.000 0.430 343 R N 5.821 126.338 120.500 0.028 0.000 2.202 343 R HA 0.254 4.591 4.340 -0.006 0.000 0.334 343 R C -0.334 175.973 176.300 0.011 0.000 1.036 343 R CA -0.469 55.641 56.100 0.018 0.000 0.878 343 R CB 0.787 31.102 30.300 0.025 0.000 1.067 343 R HN 0.523 nan 8.270 nan 0.000 0.457 344 E N 3.914 124.116 120.200 0.004 0.000 2.391 344 E HA -0.033 4.314 4.350 -0.006 0.000 0.255 344 E C 1.167 177.770 176.600 0.006 0.000 1.187 344 E CA -0.172 56.231 56.400 0.004 0.000 0.941 344 E CB 0.709 30.408 29.700 -0.001 0.000 1.010 344 E HN 0.658 nan 8.360 nan 0.000 0.458 345 L N 0.855 122.084 121.223 0.010 0.000 2.353 345 L HA -0.198 4.139 4.340 -0.006 0.000 0.220 345 L C 1.442 178.316 176.870 0.007 0.000 1.133 345 L CA 1.060 55.906 54.840 0.011 0.000 0.798 345 L CB -0.394 41.675 42.059 0.017 0.000 0.922 345 L HN 0.453 nan 8.230 nan 0.000 0.445 346 D N -1.446 118.957 120.400 0.005 0.000 2.363 346 D HA 0.098 4.734 4.640 -0.006 0.000 0.214 346 D C 1.424 177.724 176.300 0.000 0.000 1.093 346 D CA 0.636 54.637 54.000 0.002 0.000 0.837 346 D CB 0.501 41.302 40.800 0.001 0.000 0.948 346 D HN 0.178 nan 8.370 nan 0.000 0.507 347 G N -0.462 108.338 108.800 0.001 0.000 2.241 347 G HA2 -0.198 3.759 3.960 -0.006 0.000 0.244 347 G HA3 -0.198 3.759 3.960 -0.006 0.000 0.244 347 G C 0.758 175.656 174.900 -0.003 0.000 0.998 347 G CA 0.308 45.408 45.100 -0.000 0.000 0.621 347 G HN 0.890 nan 8.290 nan 0.000 0.519 348 S N -0.293 115.404 115.700 -0.006 0.000 2.549 348 S HA 0.765 5.232 4.470 -0.006 0.000 0.286 348 S C 0.318 174.909 174.600 -0.015 0.000 1.314 348 S CA 0.848 59.041 58.200 -0.012 0.000 1.062 348 S CB 0.721 63.912 63.200 -0.014 0.000 0.865 348 S HN 2.041 nan 8.310 nan 0.000 0.498 349 V N 3.434 123.334 119.914 -0.024 0.000 2.384 349 V HA 0.812 4.929 4.120 -0.006 0.000 0.287 349 V C -0.033 176.027 176.094 -0.057 0.000 1.020 349 V CA -1.263 61.019 62.300 -0.031 0.000 0.850 349 V CB 1.037 32.843 31.823 -0.027 0.000 0.987 349 V HN 1.062 nan 8.190 nan 0.000 0.436 350 R N 2.684 123.148 120.500 -0.059 0.000 2.750 350 R HA 0.792 5.128 4.340 -0.006 0.000 0.281 350 R C -0.847 175.394 176.300 -0.097 0.000 0.972 350 R CA -0.401 55.653 56.100 -0.077 0.000 0.912 350 R CB 1.753 32.017 30.300 -0.061 0.000 1.187 350 R HN 0.458 nan 8.270 nan 0.000 0.464 351 T N 2.397 116.881 114.554 -0.117 0.000 2.780 351 T HA 0.156 4.502 4.350 -0.006 0.000 0.294 351 T C 1.032 175.654 174.700 -0.130 0.000 0.949 351 T CA -0.633 61.387 62.100 -0.133 0.000 1.074 351 T CB 1.568 70.349 68.868 -0.146 0.000 0.910 351 T HN 0.475 nan 8.240 nan 0.000 0.501 352 V N 2.795 122.619 119.914 -0.151 0.000 2.685 352 V HA 0.244 4.360 4.120 -0.006 0.000 0.244 352 V C 0.882 176.839 176.094 -0.229 0.000 1.054 352 V CA 0.687 62.870 62.300 -0.194 0.000 1.076 352 V CB -0.111 31.561 31.823 -0.251 0.000 0.725 352 V HN 0.663 nan 8.190 nan 0.000 0.467 353 R N 0.590 120.938 120.500 -0.252 0.000 2.585 353 R HA 0.369 4.705 4.340 -0.006 0.000 0.288 353 R C -1.205 174.836 176.300 -0.431 0.000 1.194 353 R CA -0.158 55.716 56.100 -0.377 0.000 1.006 353 R CB 1.170 31.177 30.300 -0.489 0.000 1.229 353 R HN 0.305 nan 8.270 nan 0.000 0.412 354 E N 3.835 123.822 120.200 -0.355 0.000 2.191 354 E HA 0.368 4.714 4.350 -0.006 0.000 0.278 354 E C -0.887 175.535 176.600 -0.298 0.000 0.972 354 E CA -0.608 55.647 56.400 -0.242 0.000 0.804 354 E CB 1.102 30.752 29.700 -0.084 0.000 1.110 354 E HN 0.376 nan 8.360 nan 0.000 0.394 355 F N 1.721 121.753 119.950 0.137 0.000 2.408 355 F HA 0.278 4.802 4.527 -0.006 0.000 0.344 355 F C 0.981 176.956 175.800 0.291 0.000 1.112 355 F CA -0.456 57.695 58.000 0.253 0.000 1.096 355 F CB 1.420 40.608 39.000 0.314 0.000 1.129 355 F HN 0.332 nan 8.300 nan 0.000 0.486 356 T N -0.842 113.965 114.554 0.422 0.000 2.905 356 T HA 0.213 4.560 4.350 -0.006 0.000 0.283 356 T C 0.693 175.543 174.700 0.250 0.000 1.031 356 T CA -0.506 61.769 62.100 0.292 0.000 1.002 356 T CB 0.747 69.732 68.868 0.195 0.000 1.200 356 T HN 0.561 nan 8.240 nan 0.000 0.560 357 Y N 1.285 121.639 120.300 0.091 0.000 2.114 357 Y HA -0.100 4.446 4.550 -0.005 0.000 0.282 357 Y C 2.748 178.665 175.900 0.029 0.000 1.165 357 Y CA 2.497 60.620 58.100 0.039 0.000 1.148 357 Y CB -1.112 37.369 38.460 0.035 0.000 0.972 357 Y HN 0.811 nan 8.280 nan 0.000 0.504 358 A N 0.509 123.342 122.820 0.022 0.000 1.884 358 A HA -0.307 4.010 4.320 -0.006 0.000 0.219 358 A C 2.078 179.585 177.584 -0.129 0.000 1.197 358 A CA 2.327 54.322 52.037 -0.070 0.000 0.637 358 A CB -1.167 17.863 19.000 0.049 0.000 0.827 358 A HN 0.640 nan 8.150 nan 0.000 0.450 359 D N -1.691 118.717 120.400 0.013 0.000 2.133 359 D HA -0.223 4.414 4.640 -0.006 0.000 0.192 359 D C 1.746 177.918 176.300 -0.214 0.000 1.001 359 D CA 2.068 56.126 54.000 0.097 0.000 0.844 359 D CB -0.541 40.553 40.800 0.491 0.000 0.944 359 D HN 0.681 nan 8.370 nan 0.000 0.447 360 Y N 1.707 121.525 120.300 -0.804 0.000 2.114 360 Y HA -0.181 4.366 4.550 -0.006 0.000 0.284 360 Y C 2.344 177.734 175.900 -0.850 0.000 1.143 360 Y CA 1.974 59.190 58.100 -1.473 0.000 1.135 360 Y CB -0.349 37.156 38.460 -1.591 0.000 0.980 360 Y HN -0.059 nan 8.280 nan 0.000 0.499 361 E N -0.122 119.539 120.200 -0.899 0.000 2.110 361 E HA -0.274 4.072 4.350 -0.006 0.000 0.193 361 E C 1.952 178.258 176.600 -0.490 0.000 0.988 361 E CA 1.574 57.503 56.400 -0.784 0.000 0.804 361 E CB -0.142 29.138 29.700 -0.699 0.000 0.745 361 E HN 0.693 nan 8.360 nan 0.000 0.458 362 Q N -0.269 119.325 119.800 -0.343 0.000 2.488 362 Q HA -0.052 4.284 4.340 -0.006 0.000 0.211 362 Q C 1.971 177.877 176.000 -0.158 0.000 0.967 362 Q CA 0.995 56.686 55.803 -0.188 0.000 0.926 362 Q CB 0.244 28.927 28.738 -0.093 0.000 0.992 362 Q HN 0.219 nan 8.270 nan 0.000 0.506 363 S N -0.756 114.799 115.700 -0.241 0.000 2.528 363 S HA 0.085 4.552 4.470 -0.006 0.000 0.219 363 S C 1.554 176.062 174.600 -0.153 0.000 0.985 363 S CA 0.109 58.236 58.200 -0.121 0.000 0.914 363 S CB 0.166 63.329 63.200 -0.061 0.000 0.776 363 S HN 0.303 nan 8.310 nan 0.000 0.526 364 L N 0.075 121.137 121.223 -0.269 0.000 2.575 364 L HA 0.432 4.769 4.340 -0.006 0.000 0.228 364 L C 0.593 177.371 176.870 -0.154 0.000 1.075 364 L CA 0.059 54.756 54.840 -0.238 0.000 0.867 364 L CB 0.507 42.332 42.059 -0.391 0.000 1.097 364 L HN 0.222 nan 8.230 nan 0.000 0.485 365 S N 0.000 115.613 115.700 -0.146 0.000 2.498 365 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 365 S CA 0.000 58.146 58.200 -0.090 0.000 1.107 365 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 365 S HN 0.000 nan 8.310 nan 0.000 0.517