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 1g7y_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADIQSFSFKN FNSSSFILQG DATVSSSKLR LTKVKGNGLP TLSSLGRAFY DATA SEQUENCE SSPIQIYDKS TGAVASWATS FTANIFAPNK SSSADGIAFA LVPVGSEPKS DATA SEQUENCE NSGFLGVFDS DVYDNSAQTV AVEFDTFSNT DWDPTSRHIG IDVNSIKSIR DATA SEQUENCE TASWGLANGQ NAEILITYNA ATSLLVASLV HPSRRTSYIV SERVDITNEL DATA SEQUENCE PEYVSIGFSA TTGLSEGYTE THDVLSWSFA SKLPDDSTTE PLDIASYLVR DATA SEQUENCE NVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 D N 1.859 122.283 120.400 0.040 0.000 2.264 2 D HA 0.579 5.218 4.640 -0.001 0.000 0.250 2 D C -0.209 176.124 176.300 0.054 0.000 1.113 2 D CA 0.581 54.611 54.000 0.048 0.000 0.871 2 D CB 1.467 42.298 40.800 0.052 0.000 1.167 2 D HN 0.481 nan 8.370 nan 0.000 0.447 3 I N 1.653 122.256 120.570 0.056 0.000 2.545 3 I HA 0.220 4.389 4.170 -0.001 0.000 0.292 3 I C -0.285 175.879 176.117 0.079 0.000 1.040 3 I CA -0.637 60.696 61.300 0.055 0.000 1.068 3 I CB 1.899 39.917 38.000 0.031 0.000 1.251 3 I HN -0.006 nan 8.210 nan 0.000 0.424 4 Q N 4.496 124.356 119.800 0.099 0.000 2.285 4 Q HA 0.603 4.942 4.340 -0.001 0.000 0.269 4 Q C -1.209 174.862 176.000 0.119 0.000 1.030 4 Q CA -0.665 55.228 55.803 0.151 0.000 0.788 4 Q CB 2.799 31.678 28.738 0.235 0.000 1.266 4 Q HN 0.782 nan 8.270 nan 0.000 0.438 5 S N 1.461 117.206 115.700 0.075 0.000 2.625 5 S HA 0.903 5.373 4.470 -0.001 0.000 0.271 5 S C -1.360 173.213 174.600 -0.046 0.000 1.161 5 S CA -0.664 57.492 58.200 -0.073 0.000 0.820 5 S CB 1.671 64.811 63.200 -0.099 0.000 1.137 5 S HN 0.600 nan 8.310 nan 0.000 0.470 6 F N -1.912 117.913 119.950 -0.209 0.000 2.770 6 F HA 0.853 5.379 4.527 -0.001 0.000 0.313 6 F C -1.034 174.472 175.800 -0.489 0.000 1.154 6 F CA -0.618 57.123 58.000 -0.433 0.000 0.923 6 F CB 1.171 39.778 39.000 -0.654 0.000 1.301 6 F HN 0.822 nan 8.300 nan 0.000 0.449 7 S N 1.373 116.869 115.700 -0.339 0.000 2.668 7 S HA 0.762 5.231 4.470 -0.001 0.000 0.277 7 S C -2.201 172.151 174.600 -0.413 0.000 1.170 7 S CA -0.359 57.682 58.200 -0.266 0.000 0.994 7 S CB 0.410 63.506 63.200 -0.173 0.000 1.051 7 S HN 0.568 nan 8.310 nan 0.000 0.484 8 F N 3.129 123.157 119.950 0.130 0.000 2.427 8 F HA 0.553 5.079 4.527 -0.001 0.000 0.348 8 F C 1.072 176.838 175.800 -0.057 0.000 1.125 8 F CA -0.723 57.264 58.000 -0.023 0.000 0.989 8 F CB 1.702 40.602 39.000 -0.167 0.000 1.165 8 F HN 0.676 nan 8.300 nan 0.000 0.442 9 K N 1.844 122.323 120.400 0.132 0.000 2.404 9 K HA 0.276 4.595 4.320 -0.001 0.000 0.194 9 K C -0.047 176.612 176.600 0.099 0.000 1.023 9 K CA 0.861 57.215 56.287 0.111 0.000 1.094 9 K CB -0.807 31.744 32.500 0.085 0.000 0.841 9 K HN 0.850 nan 8.250 nan 0.000 0.523 10 N N -2.100 116.615 118.700 0.025 0.000 2.815 10 N HA 0.484 5.224 4.740 -0.001 0.000 0.253 10 N C -0.907 174.544 175.510 -0.097 0.000 1.202 10 N CA -0.877 52.209 53.050 0.059 0.000 0.925 10 N CB 0.437 38.996 38.487 0.120 0.000 1.622 10 N HN -0.096 nan 8.380 nan 0.000 0.497 11 F N 0.031 120.060 119.950 0.133 0.000 2.363 11 F HA 0.767 5.293 4.527 -0.001 0.000 0.332 11 F C 1.361 177.226 175.800 0.109 0.000 1.039 11 F CA 0.442 58.511 58.000 0.115 0.000 1.127 11 F CB -0.309 38.658 39.000 -0.055 0.000 1.701 11 F HN 0.997 nan 8.300 nan 0.000 0.532 12 N N -0.735 118.185 118.700 0.368 0.000 2.728 12 N HA 0.453 5.192 4.740 -0.001 0.000 0.271 12 N C -0.792 174.813 175.510 0.159 0.000 1.212 12 N CA 0.354 53.534 53.050 0.216 0.000 0.646 12 N CB -2.017 36.555 38.487 0.142 0.000 0.976 12 N HN 1.618 nan 8.380 nan 0.000 0.544 13 S N -1.052 114.747 115.700 0.166 0.000 2.595 13 S HA 0.868 5.337 4.470 -0.001 0.000 0.270 13 S C 0.978 175.565 174.600 -0.022 0.000 1.145 13 S CA 0.482 58.689 58.200 0.011 0.000 0.825 13 S CB 0.114 63.229 63.200 -0.142 0.000 1.107 13 S HN 1.646 nan 8.310 nan 0.000 0.461 14 S N 1.059 116.718 115.700 -0.068 0.000 2.607 14 S HA 0.065 4.534 4.470 -0.001 0.000 0.224 14 S C 1.377 175.878 174.600 -0.166 0.000 0.969 14 S CA 0.838 58.994 58.200 -0.072 0.000 0.927 14 S CB -0.121 63.043 63.200 -0.060 0.000 0.772 14 S HN 0.633 nan 8.310 nan 0.000 0.533 15 S N 0.990 116.494 115.700 -0.327 0.000 2.527 15 S HA 0.246 4.716 4.470 -0.001 0.000 0.222 15 S C 0.054 174.257 174.600 -0.663 0.000 0.985 15 S CA 0.378 58.239 58.200 -0.564 0.000 0.921 15 S CB -0.027 62.747 63.200 -0.710 0.000 0.772 15 S HN 0.403 nan 8.310 nan 0.000 0.529 16 F N 0.586 120.499 119.950 -0.062 0.000 2.507 16 F HA 0.565 5.091 4.527 -0.001 0.000 0.327 16 F C 0.001 175.811 175.800 0.017 0.000 1.068 16 F CA -1.543 56.468 58.000 0.018 0.000 0.965 16 F CB 0.813 39.851 39.000 0.065 0.000 1.192 16 F HN -0.167 nan 8.300 nan 0.000 0.476 17 I N 3.955 124.699 120.570 0.289 0.000 2.355 17 I HA 0.341 4.510 4.170 -0.001 0.000 0.288 17 I C -0.976 175.242 176.117 0.168 0.000 0.999 17 I CA -0.390 61.023 61.300 0.189 0.000 1.163 17 I CB 1.092 39.210 38.000 0.197 0.000 1.316 17 I HN 0.283 nan 8.210 nan 0.000 0.454 18 L N 6.783 128.063 121.223 0.096 0.000 2.317 18 L HA 0.563 4.902 4.340 -0.001 0.000 0.281 18 L C -0.411 176.477 176.870 0.029 0.000 1.024 18 L CA -0.606 54.251 54.840 0.028 0.000 0.810 18 L CB 1.565 43.625 42.059 0.000 0.000 1.240 18 L HN 0.574 nan 8.230 nan 0.000 0.427 19 Q N 0.934 120.737 119.800 0.004 0.000 2.451 19 Q HA 0.624 4.964 4.340 -0.001 0.000 0.281 19 Q C 0.302 176.293 176.000 -0.016 0.000 1.099 19 Q CA -0.336 55.476 55.803 0.016 0.000 0.806 19 Q CB 2.647 31.422 28.738 0.061 0.000 1.419 19 Q HN 0.812 nan 8.270 nan 0.000 0.427 20 G N 1.691 110.486 108.800 -0.009 0.000 2.574 20 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.286 20 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.286 20 G C -0.058 174.829 174.900 -0.023 0.000 1.212 20 G CA 0.444 45.534 45.100 -0.016 0.000 0.979 20 G HN 0.772 nan 8.290 nan 0.000 0.557 21 D N 1.958 122.341 120.400 -0.028 0.000 2.340 21 D HA 0.387 5.027 4.640 -0.001 0.000 0.220 21 D C 1.509 177.780 176.300 -0.047 0.000 1.039 21 D CA 0.869 54.851 54.000 -0.029 0.000 0.866 21 D CB -0.292 40.497 40.800 -0.018 0.000 0.913 21 D HN 0.887 nan 8.370 nan 0.000 0.523 22 A N 0.703 123.482 122.820 -0.068 0.000 2.567 22 A HA 0.277 4.597 4.320 -0.001 0.000 0.240 22 A C 0.626 178.156 177.584 -0.089 0.000 1.053 22 A CA 0.613 52.587 52.037 -0.104 0.000 0.755 22 A CB 0.296 19.215 19.000 -0.135 0.000 0.978 22 A HN 0.074 nan 8.150 nan 0.000 0.507 23 T N 1.107 115.595 114.554 -0.110 0.000 2.843 23 T HA 0.525 4.874 4.350 -0.001 0.000 0.302 23 T C -1.318 173.313 174.700 -0.115 0.000 1.232 23 T CA -0.368 61.681 62.100 -0.086 0.000 1.009 23 T CB 1.243 70.077 68.868 -0.055 0.000 1.254 23 T HN 0.734 nan 8.240 nan 0.000 0.504 24 V N 3.562 123.433 119.914 -0.072 0.000 2.448 24 V HA 0.842 4.962 4.120 -0.001 0.000 0.295 24 V C -0.335 175.746 176.094 -0.021 0.000 1.025 24 V CA -0.514 61.749 62.300 -0.062 0.000 0.859 24 V CB 1.276 33.099 31.823 -0.000 0.000 0.988 24 V HN 1.057 nan 8.190 nan 0.000 0.431 25 S N 2.101 117.788 115.700 -0.021 0.000 2.537 25 S HA 0.564 5.033 4.470 -0.001 0.000 0.271 25 S C -0.140 174.466 174.600 0.009 0.000 1.148 25 S CA 0.003 58.202 58.200 -0.001 0.000 0.868 25 S CB 1.893 65.086 63.200 -0.012 0.000 1.115 25 S HN 1.131 nan 8.310 nan 0.000 0.461 26 S N 1.409 117.123 115.700 0.022 0.000 3.587 26 S HA -0.204 4.265 4.470 -0.001 0.000 0.337 26 S C 0.733 175.367 174.600 0.056 0.000 1.119 26 S CA 1.688 59.906 58.200 0.030 0.000 0.976 26 S CB -2.513 60.696 63.200 0.015 0.000 0.922 26 S HN 2.544 nan 8.310 nan 0.000 0.503 27 S N -1.940 113.806 115.700 0.077 0.000 3.587 27 S HA -0.312 4.158 4.470 -0.001 0.000 0.337 27 S C -0.189 174.533 174.600 0.204 0.000 1.119 27 S CA 1.811 60.094 58.200 0.139 0.000 0.976 27 S CB -1.866 61.412 63.200 0.129 0.000 0.922 27 S HN 1.336 nan 8.310 nan 0.000 0.503 28 K N -0.630 119.830 120.400 0.100 0.000 2.443 28 K HA 0.799 5.118 4.320 -0.001 0.000 0.251 28 K C -0.726 175.733 176.600 -0.236 0.000 0.972 28 K CA -1.519 54.779 56.287 0.018 0.000 0.833 28 K CB 1.326 33.822 32.500 -0.007 0.000 1.317 28 K HN 0.210 nan 8.250 nan 0.000 0.441 29 L N 2.420 123.268 121.223 -0.625 0.000 2.260 29 L HA 0.321 4.660 4.340 -0.001 0.000 0.289 29 L C -0.747 175.851 176.870 -0.452 0.000 1.057 29 L CA -0.118 54.288 54.840 -0.724 0.000 0.811 29 L CB 0.373 41.644 42.059 -1.313 0.000 1.184 29 L HN 0.576 nan 8.230 nan 0.000 0.429 30 R N 6.267 126.593 120.500 -0.290 0.000 2.239 30 R HA 0.276 4.616 4.340 -0.001 0.000 0.332 30 R C 0.603 176.802 176.300 -0.167 0.000 0.988 30 R CA -0.481 55.509 56.100 -0.183 0.000 0.859 30 R CB 0.937 31.172 30.300 -0.109 0.000 1.148 30 R HN 0.771 nan 8.270 nan 0.000 0.482 31 L N 1.041 122.168 121.223 -0.160 0.000 2.109 31 L HA -0.056 4.283 4.340 -0.001 0.000 0.207 31 L C 1.098 177.932 176.870 -0.061 0.000 1.086 31 L CA 1.187 55.943 54.840 -0.141 0.000 0.760 31 L CB -0.215 41.746 42.059 -0.164 0.000 0.910 31 L HN 0.587 nan 8.230 nan 0.000 0.437 32 T N -2.312 112.254 114.554 0.020 0.000 2.895 32 T HA 0.561 4.910 4.350 -0.001 0.000 0.283 32 T C -0.058 174.657 174.700 0.025 0.000 1.014 32 T CA -0.891 61.242 62.100 0.055 0.000 1.037 32 T CB 1.571 70.560 68.868 0.201 0.000 1.006 32 T HN 0.096 nan 8.240 nan 0.000 0.468 33 K N 1.541 121.950 120.400 0.016 0.000 2.451 33 K HA 0.531 4.851 4.320 -0.001 0.000 0.280 33 K C -0.141 176.465 176.600 0.011 0.000 1.020 33 K CA -0.417 55.874 56.287 0.006 0.000 1.008 33 K CB -0.268 32.235 32.500 0.004 0.000 0.917 33 K HN 0.697 nan 8.250 nan 0.000 0.478 34 V N 1.356 121.272 119.914 0.004 0.000 2.769 34 V HA 0.786 4.905 4.120 -0.001 0.000 0.312 34 V C 0.696 176.793 176.094 0.006 0.000 1.061 34 V CA -0.878 61.427 62.300 0.009 0.000 0.931 34 V CB 1.366 33.194 31.823 0.010 0.000 1.010 34 V HN 1.177 nan 8.190 nan 0.000 0.433 35 K N 1.234 121.640 120.400 0.009 0.000 2.117 35 K HA 0.617 4.936 4.320 -0.001 0.000 0.240 35 K C 1.515 178.119 176.600 0.006 0.000 1.031 35 K CA 0.150 56.441 56.287 0.007 0.000 0.909 35 K CB -0.117 32.388 32.500 0.008 0.000 1.097 35 K HN 1.102 nan 8.250 nan 0.000 0.492 36 G N 0.811 109.614 108.800 0.004 0.000 2.469 36 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.219 36 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.219 36 G C 1.177 176.079 174.900 0.004 0.000 1.150 36 G CA 1.295 46.397 45.100 0.003 0.000 0.763 36 G HN 0.892 nan 8.290 nan 0.000 0.561 37 N N 0.912 119.616 118.700 0.007 0.000 2.571 37 N HA 0.097 4.836 4.740 -0.001 0.000 0.189 37 N C 1.509 177.028 175.510 0.014 0.000 1.154 37 N CA 1.238 54.293 53.050 0.009 0.000 0.907 37 N CB -0.448 38.045 38.487 0.011 0.000 0.977 37 N HN 0.668 nan 8.380 nan 0.000 0.449 38 G N -0.098 108.711 108.800 0.015 0.000 2.136 38 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.242 38 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.242 38 G C -0.396 174.537 174.900 0.055 0.000 0.989 38 G CA 0.110 45.223 45.100 0.023 0.000 0.682 38 G HN 0.345 nan 8.290 nan 0.000 0.522 39 L N 0.422 121.673 121.223 0.048 0.000 2.322 39 L HA 0.477 4.816 4.340 -0.001 0.000 0.279 39 L C -1.858 175.030 176.870 0.030 0.000 1.036 39 L CA -2.406 52.468 54.840 0.056 0.000 0.807 39 L CB 1.627 43.709 42.059 0.038 0.000 1.226 39 L HN -0.135 nan 8.230 nan 0.000 0.433 40 P HA 0.079 nan 4.420 nan 0.000 0.269 40 P C -0.553 176.746 177.300 -0.001 0.000 1.215 40 P CA -0.003 63.096 63.100 -0.002 0.000 0.780 40 P CB 0.628 32.303 31.700 -0.041 0.000 0.898 41 T N 1.517 116.077 114.554 0.009 0.000 2.952 41 T HA 0.525 4.874 4.350 -0.001 0.000 0.286 41 T C -0.008 174.702 174.700 0.017 0.000 1.024 41 T CA -0.558 61.548 62.100 0.011 0.000 1.029 41 T CB 0.325 69.201 68.868 0.013 0.000 1.094 41 T HN 0.132 nan 8.240 nan 0.000 0.515 42 L N 0.987 122.219 121.223 0.015 0.000 2.375 42 L HA 0.392 4.731 4.340 -0.001 0.000 0.268 42 L C 0.870 177.751 176.870 0.019 0.000 1.058 42 L CA -0.691 54.160 54.840 0.020 0.000 0.803 42 L CB 1.262 43.331 42.059 0.017 0.000 1.212 42 L HN 0.787 nan 8.230 nan 0.000 0.451 43 S N 0.119 115.831 115.700 0.020 0.000 3.587 43 S HA -0.178 4.291 4.470 -0.001 0.000 0.337 43 S C 0.185 174.798 174.600 0.021 0.000 1.119 43 S CA 0.929 59.141 58.200 0.020 0.000 0.976 43 S CB -1.060 62.149 63.200 0.015 0.000 0.922 43 S HN 0.718 nan 8.310 nan 0.000 0.503 44 S N 0.172 115.889 115.700 0.028 0.000 2.585 44 S HA 0.807 5.276 4.470 -0.001 0.000 0.277 44 S C -0.428 174.182 174.600 0.016 0.000 1.241 44 S CA -0.592 57.623 58.200 0.024 0.000 1.041 44 S CB 1.115 64.337 63.200 0.037 0.000 0.987 44 S HN 0.543 nan 8.310 nan 0.000 0.512 45 L N 3.500 124.723 121.223 -0.000 0.000 2.562 45 L HA 0.766 5.105 4.340 -0.001 0.000 0.266 45 L C -0.532 176.318 176.870 -0.034 0.000 0.949 45 L CA -0.143 54.688 54.840 -0.016 0.000 0.879 45 L CB 1.461 43.518 42.059 -0.003 0.000 1.278 45 L HN 0.826 nan 8.230 nan 0.000 0.404 46 G N 4.269 113.031 108.800 -0.064 0.000 2.667 46 G HA2 0.733 4.692 3.960 -0.001 0.000 0.298 46 G HA3 0.733 4.692 3.960 -0.001 0.000 0.298 46 G C -1.772 173.046 174.900 -0.137 0.000 1.377 46 G CA -0.685 44.362 45.100 -0.087 0.000 0.964 46 G HN 0.553 nan 8.290 nan 0.000 0.493 47 R N -0.231 120.172 120.500 -0.162 0.000 2.771 47 R HA 0.809 5.148 4.340 -0.001 0.000 0.274 47 R C -1.198 174.873 176.300 -0.382 0.000 0.987 47 R CA -0.976 54.941 56.100 -0.304 0.000 0.908 47 R CB 2.701 32.877 30.300 -0.206 0.000 1.213 47 R HN 0.829 nan 8.270 nan 0.000 0.468 48 A N 2.270 124.693 122.820 -0.663 0.000 2.437 48 A HA 0.750 5.069 4.320 -0.001 0.000 0.293 48 A C -1.579 175.610 177.584 -0.659 0.000 1.038 48 A CA -0.568 51.194 52.037 -0.457 0.000 0.708 48 A CB 0.925 19.729 19.000 -0.327 0.000 1.251 48 A HN 0.504 nan 8.150 nan 0.000 0.409 49 F N 0.427 120.461 119.950 0.140 0.000 2.577 49 F HA 0.521 5.047 4.527 -0.001 0.000 0.318 49 F C -0.183 175.886 175.800 0.448 0.000 1.065 49 F CA -0.780 57.354 58.000 0.224 0.000 0.929 49 F CB 1.400 40.447 39.000 0.079 0.000 1.237 49 F HN 0.626 nan 8.300 nan 0.000 0.468 50 Y N 1.345 122.001 120.300 0.593 0.000 2.511 50 Y HA 0.136 4.686 4.550 -0.001 0.000 0.332 50 Y C 1.550 177.552 175.900 0.169 0.000 1.177 50 Y CA -0.246 58.053 58.100 0.332 0.000 1.422 50 Y CB 1.227 39.762 38.460 0.124 0.000 1.271 50 Y HN 0.634 nan 8.280 nan 0.000 0.550 51 S N 2.014 117.465 115.700 -0.414 0.000 2.603 51 S HA 0.004 4.473 4.470 -0.001 0.000 0.229 51 S C 0.551 174.924 174.600 -0.378 0.000 0.972 51 S CA 0.345 58.347 58.200 -0.330 0.000 0.935 51 S CB -0.318 62.692 63.200 -0.317 0.000 0.769 51 S HN 0.486 nan 8.310 nan 0.000 0.536 52 S N 2.207 117.581 115.700 -0.543 0.000 2.473 52 S HA 0.662 5.131 4.470 -0.001 0.000 0.307 52 S C -3.009 171.610 174.600 0.031 0.000 1.094 52 S CA -1.786 56.282 58.200 -0.220 0.000 1.070 52 S CB 1.035 64.125 63.200 -0.182 0.000 1.019 52 S HN 0.132 nan 8.310 nan 0.000 0.480 53 P HA 0.326 nan 4.420 nan 0.000 0.271 53 P C -1.066 176.334 177.300 0.167 0.000 1.218 53 P CA -0.378 62.773 63.100 0.087 0.000 0.780 53 P CB 0.347 32.087 31.700 0.066 0.000 0.901 54 I N 1.660 122.298 120.570 0.112 0.000 2.404 54 I HA 0.243 4.413 4.170 -0.001 0.000 0.293 54 I C 0.421 176.521 176.117 -0.029 0.000 0.992 54 I CA -0.430 60.914 61.300 0.074 0.000 1.149 54 I CB 1.473 39.458 38.000 -0.024 0.000 1.315 54 I HN 0.284 nan 8.210 nan 0.000 0.446 55 Q N 5.489 125.217 119.800 -0.120 0.000 2.337 55 Q HA 0.259 4.598 4.340 -0.001 0.000 0.255 55 Q C 0.257 176.105 176.000 -0.253 0.000 0.997 55 Q CA -0.298 55.208 55.803 -0.494 0.000 0.925 55 Q CB 0.747 29.130 28.738 -0.592 0.000 1.212 55 Q HN 0.553 nan 8.270 nan 0.000 0.436 56 I N 4.416 124.821 120.570 -0.274 0.000 2.584 56 I HA -0.037 4.132 4.170 -0.001 0.000 0.255 56 I C 0.382 176.587 176.117 0.147 0.000 1.145 56 I CA 1.067 62.357 61.300 -0.015 0.000 1.462 56 I CB -0.983 37.046 38.000 0.049 0.000 1.102 56 I HN 0.618 nan 8.210 nan 0.000 0.433 57 Y N -2.014 118.247 120.300 -0.066 0.000 2.713 57 Y HA 0.611 5.161 4.550 -0.001 0.000 0.335 57 Y C -1.120 174.736 175.900 -0.074 0.000 1.222 57 Y CA -1.785 56.302 58.100 -0.022 0.000 1.061 57 Y CB 0.750 39.224 38.460 0.023 0.000 1.314 57 Y HN -0.167 nan 8.280 nan 0.000 0.453 58 D N 1.094 121.589 120.400 0.159 0.000 2.440 58 D HA 0.278 4.918 4.640 -0.001 0.000 0.239 58 D C 0.646 177.058 176.300 0.188 0.000 1.084 58 D CA 0.279 54.320 54.000 0.068 0.000 0.843 58 D CB 2.083 42.912 40.800 0.049 0.000 1.097 58 D HN 0.977 nan 8.370 nan 0.000 0.531 59 K N 1.787 122.299 120.400 0.188 0.000 2.063 59 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 59 K C 1.884 178.557 176.600 0.122 0.000 1.048 59 K CA 2.183 58.594 56.287 0.207 0.000 0.928 59 K CB -0.995 31.613 32.500 0.180 0.000 0.713 59 K HN 0.562 nan 8.250 nan 0.000 0.442 60 S N 0.150 115.904 115.700 0.090 0.000 2.453 60 S HA -0.109 4.360 4.470 -0.001 0.000 0.231 60 S C 2.073 176.709 174.600 0.059 0.000 1.005 60 S CA 1.663 59.903 58.200 0.067 0.000 0.949 60 S CB -0.388 62.845 63.200 0.055 0.000 0.774 60 S HN 0.775 nan 8.310 nan 0.000 0.510 61 T N -3.733 110.860 114.554 0.066 0.000 3.023 61 T HA 0.530 4.879 4.350 -0.001 0.000 0.253 61 T C 1.600 176.336 174.700 0.060 0.000 1.038 61 T CA 0.605 62.739 62.100 0.056 0.000 0.962 61 T CB -0.011 68.887 68.868 0.051 0.000 1.018 61 T HN 1.090 nan 8.240 nan 0.000 0.521 62 G N 1.644 110.490 108.800 0.078 0.000 2.189 62 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.267 62 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.267 62 G C 0.380 175.326 174.900 0.078 0.000 0.975 62 G CA 0.028 45.170 45.100 0.069 0.000 0.644 62 G HN 1.272 nan 8.290 nan 0.000 0.537 63 A N -0.452 122.423 122.820 0.093 0.000 2.440 63 A HA 0.645 4.964 4.320 -0.001 0.000 0.251 63 A C 0.295 177.968 177.584 0.150 0.000 1.089 63 A CA 0.549 52.644 52.037 0.097 0.000 0.779 63 A CB 1.010 20.058 19.000 0.080 0.000 1.022 63 A HN 1.191 nan 8.150 nan 0.000 0.492 64 V N 2.090 122.091 119.914 0.145 0.000 2.487 64 V HA 0.587 4.707 4.120 -0.001 0.000 0.298 64 V C 0.656 176.880 176.094 0.216 0.000 1.028 64 V CA -0.377 62.051 62.300 0.213 0.000 0.860 64 V CB 1.262 33.199 31.823 0.190 0.000 0.991 64 V HN 1.232 nan 8.190 nan 0.000 0.427 65 A N 3.627 126.614 122.820 0.278 0.000 2.351 65 A HA 0.704 5.024 4.320 -0.001 0.000 0.257 65 A C 0.363 178.165 177.584 0.363 0.000 1.087 65 A CA -0.089 52.118 52.037 0.284 0.000 0.798 65 A CB 0.500 19.680 19.000 0.300 0.000 1.033 65 A HN 0.744 nan 8.150 nan 0.000 0.488 66 S N 1.538 117.370 115.700 0.220 0.000 2.472 66 S HA 0.764 5.233 4.470 -0.001 0.000 0.303 66 S C -0.773 173.891 174.600 0.107 0.000 1.099 66 S CA -0.440 57.794 58.200 0.056 0.000 1.077 66 S CB 0.621 63.775 63.200 -0.077 0.000 1.031 66 S HN 0.734 nan 8.310 nan 0.000 0.487 67 W N 0.431 121.723 121.300 -0.013 0.000 3.018 67 W HA 0.842 5.501 4.660 -0.001 0.000 0.352 67 W C -1.415 174.935 176.519 -0.282 0.000 1.230 67 W CA -1.338 55.870 57.345 -0.229 0.000 1.162 67 W CB 1.060 30.417 29.460 -0.172 0.000 1.483 67 W HN 0.761 nan 8.180 nan 0.000 0.584 68 A N 0.988 123.686 122.820 -0.203 0.000 2.574 68 A HA 0.701 5.021 4.320 -0.001 0.000 0.297 68 A C -1.522 175.929 177.584 -0.221 0.000 1.062 68 A CA -0.473 51.393 52.037 -0.284 0.000 0.686 68 A CB 1.931 20.511 19.000 -0.699 0.000 1.285 68 A HN 0.673 nan 8.150 nan 0.000 0.403 69 T N 0.354 114.960 114.554 0.088 0.000 2.916 69 T HA 0.768 5.117 4.350 -0.001 0.000 0.305 69 T C -0.902 174.009 174.700 0.351 0.000 1.119 69 T CA 0.299 62.576 62.100 0.294 0.000 1.008 69 T CB 1.227 70.337 68.868 0.404 0.000 1.129 69 T HN 1.965 nan 8.240 nan 0.000 0.480 70 S N 2.915 118.925 115.700 0.518 0.000 2.540 70 S HA 0.925 5.394 4.470 -0.001 0.000 0.275 70 S C -1.166 173.817 174.600 0.639 0.000 1.123 70 S CA -0.837 57.598 58.200 0.393 0.000 0.907 70 S CB 1.365 64.729 63.200 0.273 0.000 1.081 70 S HN 0.915 nan 8.310 nan 0.000 0.476 71 F N -1.742 118.391 119.950 0.305 0.000 2.693 71 F HA 0.809 5.336 4.527 -0.001 0.000 0.309 71 F C -1.092 174.784 175.800 0.127 0.000 1.129 71 F CA -0.901 57.290 58.000 0.318 0.000 0.948 71 F CB 1.126 40.353 39.000 0.378 0.000 1.315 71 F HN 0.474 nan 8.300 nan 0.000 0.447 72 T N 1.919 116.641 114.554 0.280 0.000 2.779 72 T HA 0.809 5.158 4.350 -0.001 0.000 0.280 72 T C -0.485 174.301 174.700 0.143 0.000 0.987 72 T CA -0.378 61.783 62.100 0.103 0.000 0.966 72 T CB 1.241 70.178 68.868 0.116 0.000 0.933 72 T HN 0.968 nan 8.240 nan 0.000 0.442 73 A N 3.371 126.227 122.820 0.059 0.000 2.380 73 A HA 0.836 5.156 4.320 -0.001 0.000 0.315 73 A C -0.497 177.126 177.584 0.064 0.000 1.101 73 A CA -0.851 51.219 52.037 0.056 0.000 0.771 73 A CB 1.190 20.232 19.000 0.069 0.000 1.287 73 A HN 0.680 nan 8.150 nan 0.000 0.436 74 N N 1.439 120.176 118.700 0.062 0.000 2.480 74 N HA 0.447 5.187 4.740 -0.001 0.000 0.289 74 N C -1.881 173.687 175.510 0.098 0.000 1.073 74 N CA -0.186 52.921 53.050 0.095 0.000 0.885 74 N CB 1.109 39.633 38.487 0.061 0.000 1.421 74 N HN 0.562 nan 8.380 nan 0.000 0.503 75 I N 3.587 124.248 120.570 0.151 0.000 2.382 75 I HA 0.341 4.510 4.170 -0.001 0.000 0.286 75 I C -0.996 175.202 176.117 0.135 0.000 1.002 75 I CA -0.843 60.520 61.300 0.104 0.000 1.135 75 I CB 1.191 39.304 38.000 0.187 0.000 1.288 75 I HN 0.380 nan 8.210 nan 0.000 0.448 76 F N 7.247 127.146 119.950 -0.086 0.000 2.445 76 F HA 0.728 5.254 4.527 -0.001 0.000 0.348 76 F C -0.334 175.407 175.800 -0.098 0.000 1.125 76 F CA -0.859 57.096 58.000 -0.076 0.000 0.983 76 F CB 1.216 40.178 39.000 -0.063 0.000 1.198 76 F HN 0.419 nan 8.300 nan 0.000 0.436 77 A N 8.227 130.595 122.820 -0.752 0.000 2.256 77 A HA 0.562 4.882 4.320 -0.001 0.000 0.317 77 A C -2.113 174.878 177.584 -0.988 0.000 1.318 77 A CA -1.646 49.980 52.037 -0.685 0.000 0.894 77 A CB 0.545 19.330 19.000 -0.360 0.000 1.165 77 A HN 0.629 nan 8.150 nan 0.000 0.525 78 P HA -0.158 nan 4.420 nan 0.000 0.216 78 P C 0.299 177.392 177.300 -0.346 0.000 1.154 78 P CA 1.371 64.116 63.100 -0.592 0.000 0.865 78 P CB 0.217 31.750 31.700 -0.278 0.000 0.789 79 N N -1.685 116.828 118.700 -0.312 0.000 2.626 79 N HA 0.192 4.931 4.740 -0.001 0.000 0.242 79 N C 1.073 176.441 175.510 -0.236 0.000 1.005 79 N CA -0.013 52.900 53.050 -0.228 0.000 0.905 79 N CB 0.594 38.952 38.487 -0.216 0.000 1.128 79 N HN -0.207 nan 8.380 nan 0.000 0.512 80 K N 1.450 121.731 120.400 -0.199 0.000 2.052 80 K HA -0.210 4.110 4.320 -0.001 0.000 0.215 80 K C 1.787 178.300 176.600 -0.145 0.000 1.053 80 K CA 2.501 58.685 56.287 -0.171 0.000 0.934 80 K CB -1.419 31.005 32.500 -0.126 0.000 0.717 80 K HN 0.739 nan 8.250 nan 0.000 0.450 81 S N -0.602 115.022 115.700 -0.127 0.000 2.595 81 S HA 0.032 4.501 4.470 -0.001 0.000 0.235 81 S C 1.787 176.315 174.600 -0.119 0.000 0.974 81 S CA 1.135 59.277 58.200 -0.096 0.000 0.942 81 S CB -0.066 63.090 63.200 -0.072 0.000 0.766 81 S HN 0.515 nan 8.310 nan 0.000 0.536 82 S N 1.729 117.290 115.700 -0.231 0.000 2.578 82 S HA 0.256 4.725 4.470 -0.001 0.000 0.231 82 S C 0.567 174.986 174.600 -0.302 0.000 0.994 82 S CA -0.141 57.766 58.200 -0.489 0.000 0.956 82 S CB -0.499 62.317 63.200 -0.639 0.000 0.870 82 S HN 0.688 nan 8.310 nan 0.000 0.494 83 S N 1.737 117.370 115.700 -0.110 0.000 2.563 83 S HA 0.591 5.060 4.470 -0.001 0.000 0.294 83 S C -0.021 174.673 174.600 0.158 0.000 1.279 83 S CA 0.062 58.248 58.200 -0.025 0.000 1.069 83 S CB 0.735 63.910 63.200 -0.042 0.000 0.828 83 S HN 0.845 nan 8.310 nan 0.000 0.497 84 A N 2.132 125.034 122.820 0.138 0.000 2.594 84 A HA 0.591 4.911 4.320 -0.001 0.000 0.296 84 A C -0.097 177.616 177.584 0.215 0.000 1.061 84 A CA -0.712 51.441 52.037 0.193 0.000 0.689 84 A CB 1.010 20.034 19.000 0.040 0.000 1.280 84 A HN 0.716 nan 8.150 nan 0.000 0.406 85 D N 0.027 120.576 120.400 0.248 0.000 2.455 85 D HA 0.416 5.055 4.640 -0.001 0.000 0.228 85 D C 0.848 177.314 176.300 0.277 0.000 1.070 85 D CA 1.738 55.874 54.000 0.227 0.000 0.881 85 D CB 1.351 42.235 40.800 0.139 0.000 1.087 85 D HN 1.428 nan 8.370 nan 0.000 0.498 86 G N 0.813 109.783 108.800 0.283 0.000 2.361 86 G HA2 0.105 4.064 3.960 -0.001 0.000 0.331 86 G HA3 0.105 4.064 3.960 -0.001 0.000 0.331 86 G C -1.817 173.091 174.900 0.013 0.000 1.324 86 G CA -0.606 44.675 45.100 0.302 0.000 0.984 86 G HN 0.112 nan 8.290 nan 0.000 0.586 87 I N -0.091 120.601 120.570 0.205 0.000 2.730 87 I HA 0.839 5.009 4.170 -0.001 0.000 0.298 87 I C -0.220 176.093 176.117 0.327 0.000 1.089 87 I CA -0.944 60.443 61.300 0.144 0.000 1.041 87 I CB 1.930 40.049 38.000 0.198 0.000 1.235 87 I HN 1.606 nan 8.210 nan 0.000 0.423 88 A N 5.669 128.641 122.820 0.252 0.000 2.449 88 A HA 0.615 4.934 4.320 -0.001 0.000 0.302 88 A C -1.663 176.085 177.584 0.274 0.000 1.048 88 A CA -0.431 51.789 52.037 0.306 0.000 0.708 88 A CB 1.224 20.320 19.000 0.159 0.000 1.274 88 A HN 0.634 nan 8.150 nan 0.000 0.410 89 F N 2.379 122.474 119.950 0.241 0.000 2.411 89 F HA 0.695 5.221 4.527 -0.001 0.000 0.350 89 F C 0.187 176.001 175.800 0.022 0.000 1.114 89 F CA -0.167 57.835 58.000 0.002 0.000 1.135 89 F CB 0.979 40.105 39.000 0.210 0.000 1.120 89 F HN 0.856 nan 8.300 nan 0.000 0.495 90 A N 5.894 128.184 122.820 -0.883 0.000 2.498 90 A HA 0.806 5.125 4.320 -0.001 0.000 0.298 90 A C -2.078 175.162 177.584 -0.573 0.000 1.075 90 A CA -0.750 50.970 52.037 -0.529 0.000 0.714 90 A CB 1.404 20.263 19.000 -0.234 0.000 1.299 90 A HN 0.688 nan 8.150 nan 0.000 0.407 91 L N 1.627 122.651 121.223 -0.331 0.000 2.316 91 L HA 0.633 4.972 4.340 -0.001 0.000 0.280 91 L C 0.028 176.781 176.870 -0.195 0.000 1.006 91 L CA -0.399 54.280 54.840 -0.268 0.000 0.836 91 L CB 1.461 43.397 42.059 -0.206 0.000 1.221 91 L HN 0.744 nan 8.230 nan 0.000 0.418 92 V N 1.366 121.135 119.914 -0.242 0.000 3.126 92 V HA 0.809 4.928 4.120 -0.001 0.000 0.314 92 V C -2.720 173.225 176.094 -0.248 0.000 1.138 92 V CA -2.863 59.285 62.300 -0.252 0.000 1.034 92 V CB 2.119 33.741 31.823 -0.335 0.000 1.075 92 V HN 0.413 nan 8.190 nan 0.000 0.442 93 P HA 0.183 nan 4.420 nan 0.000 0.265 93 P C 1.140 178.313 177.300 -0.212 0.000 1.193 93 P CA 0.203 63.209 63.100 -0.156 0.000 0.765 93 P CB 0.897 32.523 31.700 -0.122 0.000 0.823 94 V N 3.899 123.714 119.914 -0.165 0.000 2.233 94 V HA -0.284 3.836 4.120 -0.001 0.000 0.252 94 V C 2.246 178.216 176.094 -0.206 0.000 1.063 94 V CA 2.812 65.002 62.300 -0.183 0.000 1.032 94 V CB -1.619 30.128 31.823 -0.126 0.000 0.645 94 V HN 0.871 nan 8.190 nan 0.000 0.446 95 G N -1.141 107.563 108.800 -0.160 0.000 2.985 95 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.209 95 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.209 95 G C 0.710 175.518 174.900 -0.152 0.000 1.165 95 G CA 0.652 45.667 45.100 -0.141 0.000 0.776 95 G HN 0.487 nan 8.290 nan 0.000 0.541 96 S N 0.001 115.582 115.700 -0.199 0.000 2.817 96 S HA -0.053 4.416 4.470 -0.001 0.000 0.333 96 S C 0.217 174.732 174.600 -0.140 0.000 1.227 96 S CA 0.240 58.326 58.200 -0.191 0.000 1.027 96 S CB 0.541 63.578 63.200 -0.272 0.000 0.732 96 S HN 0.452 nan 8.310 nan 0.000 0.499 97 E N 4.011 124.158 120.200 -0.090 0.000 2.222 97 E HA 0.581 4.930 4.350 -0.001 0.000 0.267 97 E C -2.469 174.110 176.600 -0.034 0.000 0.963 97 E CA -2.181 54.191 56.400 -0.046 0.000 0.837 97 E CB 0.974 30.648 29.700 -0.044 0.000 1.183 97 E HN 0.396 nan 8.360 nan 0.000 0.403 98 P HA 0.020 nan 4.420 nan 0.000 0.267 98 P C -0.855 176.424 177.300 -0.036 0.000 1.201 98 P CA 0.058 63.154 63.100 -0.008 0.000 0.775 98 P CB 0.606 32.306 31.700 0.001 0.000 0.854 99 K N 0.399 120.771 120.400 -0.046 0.000 2.415 99 K HA 0.476 4.796 4.320 -0.001 0.000 0.275 99 K C 0.168 176.740 176.600 -0.047 0.000 1.019 99 K CA -0.486 55.762 56.287 -0.065 0.000 1.173 99 K CB -0.209 32.237 32.500 -0.089 0.000 1.602 99 K HN 0.267 nan 8.250 nan 0.000 0.717 100 S N 0.828 116.479 115.700 -0.082 0.000 2.573 100 S HA 0.046 4.516 4.470 -0.001 0.000 0.277 100 S C 0.288 174.951 174.600 0.105 0.000 1.346 100 S CA -0.348 57.813 58.200 -0.064 0.000 1.034 100 S CB -0.325 62.655 63.200 -0.367 0.000 0.879 100 S HN 0.611 nan 8.310 nan 0.000 0.528 101 N N 0.259 119.040 118.700 0.134 0.000 2.514 101 N HA 0.466 5.205 4.740 -0.001 0.000 0.299 101 N C 0.666 176.318 175.510 0.237 0.000 1.292 101 N CA -0.311 52.829 53.050 0.150 0.000 0.963 101 N CB 0.275 38.813 38.487 0.084 0.000 1.124 101 N HN 0.516 nan 8.380 nan 0.000 0.580 102 S N -1.150 114.638 115.700 0.147 0.000 4.112 102 S HA -0.301 4.168 4.470 -0.001 0.000 0.602 102 S C 1.467 176.170 174.600 0.172 0.000 1.939 102 S CA 1.604 59.877 58.200 0.122 0.000 4.230 102 S CB -2.073 61.185 63.200 0.097 0.000 0.245 102 S HN 1.051 nan 8.310 nan 0.000 0.530 103 G N -0.300 108.612 108.800 0.187 0.000 2.501 103 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.220 103 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.220 103 G C 0.962 175.942 174.900 0.134 0.000 1.114 103 G CA 1.287 46.528 45.100 0.234 0.000 0.757 103 G HN 0.541 nan 8.290 nan 0.000 0.559 104 F N -0.167 119.937 119.950 0.257 0.000 2.797 104 F HA 0.355 4.882 4.527 -0.001 0.000 0.302 104 F C 1.425 177.303 175.800 0.131 0.000 1.130 104 F CA -0.255 57.837 58.000 0.154 0.000 1.387 104 F CB 0.078 39.132 39.000 0.090 0.000 1.107 104 F HN -0.091 nan 8.300 nan 0.000 0.577 105 L N 0.020 121.382 121.223 0.232 0.000 4.312 105 L HA -0.358 3.982 4.340 -0.001 0.000 0.427 105 L C 1.516 178.422 176.870 0.061 0.000 1.149 105 L CA 0.645 55.560 54.840 0.125 0.000 0.978 105 L CB -2.312 39.825 42.059 0.129 0.000 1.963 105 L HN 0.502 nan 8.230 nan 0.000 0.970 106 G N -1.157 107.696 108.800 0.088 0.000 2.162 106 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.260 106 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.260 106 G C 0.535 175.401 174.900 -0.057 0.000 0.976 106 G CA 0.796 45.906 45.100 0.017 0.000 0.655 106 G HN 0.935 nan 8.290 nan 0.000 0.533 107 V N -4.655 115.180 119.914 -0.132 0.000 3.562 107 V HA 0.737 4.856 4.120 -0.001 0.000 0.270 107 V C 0.670 176.358 176.094 -0.678 0.000 1.418 107 V CA 0.167 62.212 62.300 -0.426 0.000 1.033 107 V CB -0.214 31.243 31.823 -0.610 0.000 0.820 107 V HN 0.261 nan 8.190 nan 0.000 0.441 108 F N 0.370 120.349 119.950 0.047 0.000 2.640 108 F HA 0.723 5.249 4.527 -0.001 0.000 0.324 108 F C 0.756 176.504 175.800 -0.087 0.000 1.077 108 F CA -1.067 56.940 58.000 0.013 0.000 0.965 108 F CB 1.577 40.612 39.000 0.058 0.000 1.351 108 F HN -0.244 nan 8.300 nan 0.000 0.487 109 D N -0.803 119.606 120.400 0.015 0.000 2.473 109 D HA 0.114 4.753 4.640 -0.001 0.000 0.230 109 D C 0.119 176.114 176.300 -0.508 0.000 1.097 109 D CA 0.741 54.509 54.000 -0.386 0.000 0.861 109 D CB 0.827 41.494 40.800 -0.221 0.000 1.114 109 D HN 0.419 nan 8.370 nan 0.000 0.500 110 S N 0.071 115.727 115.700 -0.074 0.000 2.705 110 S HA 0.326 4.795 4.470 -0.001 0.000 0.280 110 S C -0.551 174.071 174.600 0.036 0.000 1.174 110 S CA -0.724 57.522 58.200 0.076 0.000 0.823 110 S CB 2.008 65.207 63.200 -0.002 0.000 1.162 110 S HN -0.087 nan 8.310 nan 0.000 0.487 111 D N -0.148 120.242 120.400 -0.017 0.000 2.388 111 D HA 0.212 4.851 4.640 -0.001 0.000 0.221 111 D C -0.202 176.064 176.300 -0.057 0.000 1.133 111 D CA -0.117 53.783 54.000 -0.167 0.000 0.831 111 D CB 0.043 40.776 40.800 -0.111 0.000 0.962 111 D HN 0.262 nan 8.370 nan 0.000 0.502 112 V N 1.760 121.659 119.914 -0.025 0.000 2.417 112 V HA 0.140 4.260 4.120 -0.001 0.000 0.291 112 V C -0.554 175.546 176.094 0.009 0.000 1.024 112 V CA -1.252 61.059 62.300 0.018 0.000 0.861 112 V CB 1.064 32.907 31.823 0.034 0.000 0.985 112 V HN 0.137 nan 8.190 nan 0.000 0.436 113 Y N 4.364 124.627 120.300 -0.062 0.000 2.865 113 Y HA 0.061 4.611 4.550 -0.001 0.000 0.338 113 Y C 0.215 176.097 175.900 -0.030 0.000 1.269 113 Y CA 0.692 58.756 58.100 -0.059 0.000 1.585 113 Y CB 0.262 38.697 38.460 -0.042 0.000 1.224 113 Y HN 0.754 nan 8.280 nan 0.000 0.554 114 D N 5.265 125.303 120.400 -0.603 0.000 2.346 114 D HA 0.092 4.732 4.640 -0.001 0.000 0.255 114 D C 0.424 176.402 176.300 -0.535 0.000 1.276 114 D CA -0.455 53.300 54.000 -0.408 0.000 0.941 114 D CB 0.236 40.929 40.800 -0.179 0.000 1.199 114 D HN 0.696 nan 8.370 nan 0.000 0.537 115 N N 1.488 119.839 118.700 -0.581 0.000 2.258 115 N HA -0.237 4.503 4.740 -0.001 0.000 0.187 115 N C 1.544 176.972 175.510 -0.136 0.000 1.012 115 N CA 1.996 54.856 53.050 -0.317 0.000 0.870 115 N CB 0.264 38.739 38.487 -0.020 0.000 0.977 115 N HN 0.335 nan 8.380 nan 0.000 0.434 116 S N -1.054 114.582 115.700 -0.107 0.000 2.469 116 S HA -0.015 4.454 4.470 -0.001 0.000 0.238 116 S C 1.984 176.550 174.600 -0.057 0.000 0.998 116 S CA 0.718 58.883 58.200 -0.058 0.000 0.957 116 S CB -0.480 62.692 63.200 -0.046 0.000 0.764 116 S HN 0.419 nan 8.310 nan 0.000 0.514 117 A N 0.852 123.630 122.820 -0.071 0.000 2.015 117 A HA 0.007 4.326 4.320 -0.001 0.000 0.219 117 A C 1.231 178.800 177.584 -0.025 0.000 1.163 117 A CA 1.011 53.029 52.037 -0.031 0.000 0.646 117 A CB -0.562 18.462 19.000 0.040 0.000 0.806 117 A HN 0.447 nan 8.150 nan 0.000 0.448 118 Q N -0.185 119.602 119.800 -0.022 0.000 2.435 118 Q HA -0.150 4.189 4.340 -0.001 0.000 0.312 118 Q C -0.747 175.253 176.000 0.001 0.000 1.333 118 Q CA 1.510 57.313 55.803 -0.000 0.000 0.883 118 Q CB -2.506 26.227 28.738 -0.009 0.000 1.170 118 Q HN 0.598 nan 8.270 nan 0.000 0.443 119 T N -0.829 113.754 114.554 0.049 0.000 2.916 119 T HA 0.661 5.011 4.350 -0.001 0.000 0.298 119 T C -0.318 174.494 174.700 0.186 0.000 1.031 119 T CA -0.504 61.618 62.100 0.037 0.000 0.993 119 T CB 2.511 71.308 68.868 -0.119 0.000 1.045 119 T HN 0.007 nan 8.240 nan 0.000 0.454 120 V N 1.917 121.906 119.914 0.126 0.000 2.735 120 V HA 0.968 5.087 4.120 -0.001 0.000 0.310 120 V C -0.413 175.788 176.094 0.177 0.000 1.061 120 V CA -0.656 61.771 62.300 0.211 0.000 0.913 120 V CB 1.753 33.679 31.823 0.171 0.000 1.005 120 V HN 1.157 nan 8.190 nan 0.000 0.428 121 A N 3.415 126.398 122.820 0.271 0.000 2.594 121 A HA 0.874 5.193 4.320 -0.001 0.000 0.295 121 A C -1.552 176.183 177.584 0.253 0.000 1.071 121 A CA -0.539 51.629 52.037 0.218 0.000 0.685 121 A CB 2.119 21.221 19.000 0.171 0.000 1.285 121 A HN 0.645 nan 8.150 nan 0.000 0.405 122 V N 2.387 122.470 119.914 0.281 0.000 2.357 122 V HA 0.437 4.556 4.120 -0.001 0.000 0.284 122 V C -0.018 176.079 176.094 0.005 0.000 1.018 122 V CA -0.314 62.085 62.300 0.166 0.000 0.841 122 V CB 1.100 33.102 31.823 0.299 0.000 0.991 122 V HN 1.002 nan 8.190 nan 0.000 0.437 123 E N 4.115 124.201 120.200 -0.189 0.000 2.222 123 E HA 0.666 5.015 4.350 -0.001 0.000 0.272 123 E C -1.577 174.594 176.600 -0.714 0.000 0.982 123 E CA -0.739 55.531 56.400 -0.217 0.000 0.842 123 E CB 1.777 31.487 29.700 0.016 0.000 1.144 123 E HN 0.414 nan 8.360 nan 0.000 0.397 124 F N 1.293 121.280 119.950 0.061 0.000 2.564 124 F HA 0.212 4.738 4.527 -0.001 0.000 0.368 124 F C -0.339 175.586 175.800 0.208 0.000 1.127 124 F CA -0.946 57.029 58.000 -0.041 0.000 1.170 124 F CB 1.154 40.025 39.000 -0.215 0.000 1.397 124 F HN 0.425 nan 8.300 nan 0.000 0.493 125 D N 1.730 122.202 120.400 0.120 0.000 2.336 125 D HA 0.087 4.726 4.640 -0.001 0.000 0.249 125 D C 1.189 177.585 176.300 0.160 0.000 1.213 125 D CA 0.275 54.295 54.000 0.034 0.000 0.870 125 D CB 1.372 41.882 40.800 -0.484 0.000 1.076 125 D HN 0.570 nan 8.370 nan 0.000 0.483 126 T N 0.936 115.654 114.554 0.272 0.000 3.060 126 T HA 0.132 4.482 4.350 -0.001 0.000 0.249 126 T C 0.496 175.325 174.700 0.215 0.000 1.079 126 T CA -0.310 61.898 62.100 0.180 0.000 1.013 126 T CB -0.005 68.979 68.868 0.193 0.000 0.975 126 T HN 0.250 nan 8.240 nan 0.000 0.518 127 F N 1.800 121.812 119.950 0.104 0.000 2.518 127 F HA 0.628 5.154 4.527 -0.001 0.000 0.323 127 F C -0.296 175.555 175.800 0.085 0.000 1.129 127 F CA -1.191 56.868 58.000 0.097 0.000 0.920 127 F CB 2.162 41.232 39.000 0.116 0.000 1.160 127 F HN -0.073 nan 8.300 nan 0.000 0.440 128 S N 4.962 120.250 115.700 -0.688 0.000 2.416 128 S HA 0.245 4.714 4.470 -0.001 0.000 0.302 128 S C -0.521 173.586 174.600 -0.821 0.000 1.120 128 S CA -0.490 57.383 58.200 -0.545 0.000 1.067 128 S CB -0.748 62.228 63.200 -0.373 0.000 1.057 128 S HN 0.665 nan 8.310 nan 0.000 0.518 129 N N 3.335 121.693 118.700 -0.570 0.000 2.415 129 N HA 0.103 4.842 4.740 -0.001 0.000 0.250 129 N C 1.529 176.577 175.510 -0.769 0.000 1.127 129 N CA -0.021 52.592 53.050 -0.728 0.000 0.945 129 N CB 1.168 38.878 38.487 -1.294 0.000 1.196 129 N HN 0.696 nan 8.380 nan 0.000 0.499 130 T N -1.012 113.239 114.554 -0.505 0.000 2.714 130 T HA -0.269 4.080 4.350 -0.001 0.000 0.268 130 T C 1.146 175.662 174.700 -0.306 0.000 1.036 130 T CA 1.430 63.324 62.100 -0.344 0.000 1.148 130 T CB -0.186 68.545 68.868 -0.228 0.000 0.856 130 T HN 0.286 nan 8.240 nan 0.000 0.462 131 D N 0.519 120.686 120.400 -0.388 0.000 2.310 131 D HA 0.046 4.686 4.640 -0.001 0.000 0.212 131 D C 1.074 177.402 176.300 0.047 0.000 0.965 131 D CA 1.229 55.138 54.000 -0.151 0.000 0.879 131 D CB -0.080 40.697 40.800 -0.038 0.000 0.921 131 D HN 0.956 nan 8.370 nan 0.000 0.510 132 W N -1.960 119.310 121.300 -0.049 0.000 1.090 132 W HA 0.354 5.013 4.660 -0.001 0.000 0.168 132 W C -0.772 175.703 176.519 -0.074 0.000 0.705 132 W CA -0.442 56.872 57.345 -0.053 0.000 0.686 132 W CB -0.012 29.419 29.460 -0.048 0.000 0.796 132 W HN -0.390 nan 8.180 nan 0.000 0.443 133 D N 2.046 122.344 120.400 -0.169 0.000 2.332 133 D HA 0.458 5.097 4.640 -0.001 0.000 0.252 133 D C -2.091 174.086 176.300 -0.204 0.000 1.050 133 D CA -1.356 52.570 54.000 -0.123 0.000 0.970 133 D CB 1.269 41.984 40.800 -0.142 0.000 1.141 133 D HN -0.251 nan 8.370 nan 0.000 0.485 134 P HA 0.221 nan 4.420 nan 0.000 0.277 134 P C 0.724 177.914 177.300 -0.182 0.000 1.271 134 P CA -0.308 62.644 63.100 -0.247 0.000 0.795 134 P CB 0.559 32.061 31.700 -0.329 0.000 1.101 135 T N -1.374 113.110 114.554 -0.117 0.000 2.746 135 T HA -0.047 4.302 4.350 -0.001 0.000 0.267 135 T C 1.035 175.696 174.700 -0.066 0.000 1.039 135 T CA 1.571 63.614 62.100 -0.094 0.000 1.142 135 T CB -0.369 68.459 68.868 -0.066 0.000 0.866 135 T HN 0.630 nan 8.240 nan 0.000 0.444 136 S N 0.208 115.899 115.700 -0.014 0.000 2.767 136 S HA 0.577 5.047 4.470 -0.001 0.000 0.300 136 S C -0.231 174.467 174.600 0.164 0.000 1.123 136 S CA -1.194 57.023 58.200 0.027 0.000 0.992 136 S CB 1.330 64.541 63.200 0.018 0.000 1.138 136 S HN 0.215 nan 8.310 nan 0.000 0.550 137 R N 1.624 122.175 120.500 0.085 0.000 2.679 137 R HA 0.295 4.635 4.340 -0.001 0.000 0.268 137 R C 0.077 176.552 176.300 0.291 0.000 1.044 137 R CA 0.147 56.309 56.100 0.104 0.000 1.105 137 R CB -0.053 30.121 30.300 -0.210 0.000 0.989 137 R HN 0.887 nan 8.270 nan 0.000 0.447 138 H N -0.093 119.164 119.070 0.310 0.000 2.981 138 H HA 0.397 4.952 4.556 -0.001 0.000 0.327 138 H C -0.912 174.565 175.328 0.248 0.000 1.342 138 H CA -0.963 55.251 56.048 0.277 0.000 1.123 138 H CB 0.982 30.827 29.762 0.138 0.000 1.851 138 H HN 0.358 nan 8.280 nan 0.000 0.531 139 I N 0.740 121.392 120.570 0.136 0.000 2.412 139 I HA 0.588 4.757 4.170 -0.001 0.000 0.296 139 I C 0.447 176.557 176.117 -0.012 0.000 0.987 139 I CA -0.414 60.790 61.300 -0.160 0.000 1.180 139 I CB 1.920 39.820 38.000 -0.167 0.000 1.340 139 I HN 0.795 nan 8.210 nan 0.000 0.455 140 G N 5.891 114.634 108.800 -0.096 0.000 2.690 140 G HA2 0.695 4.655 3.960 -0.001 0.000 0.293 140 G HA3 0.695 4.655 3.960 -0.001 0.000 0.293 140 G C -1.266 173.642 174.900 0.013 0.000 1.399 140 G CA -0.526 44.603 45.100 0.048 0.000 0.890 140 G HN 0.442 nan 8.290 nan 0.000 0.485 141 I N 1.704 122.309 120.570 0.059 0.000 2.330 141 I HA 0.250 4.420 4.170 -0.001 0.000 0.289 141 I C -1.006 175.163 176.117 0.087 0.000 1.001 141 I CA -0.726 60.627 61.300 0.088 0.000 1.193 141 I CB 1.673 39.731 38.000 0.097 0.000 1.345 141 I HN 0.204 nan 8.210 nan 0.000 0.461 142 D N 6.741 127.213 120.400 0.119 0.000 2.303 142 D HA 0.335 4.974 4.640 -0.001 0.000 0.236 142 D C -0.451 175.917 176.300 0.114 0.000 1.068 142 D CA -0.167 53.870 54.000 0.061 0.000 0.830 142 D CB 2.465 43.337 40.800 0.120 0.000 1.109 142 D HN 0.050 nan 8.370 nan 0.000 0.496 143 V N 3.838 123.768 119.914 0.028 0.000 2.284 143 V HA 0.210 4.329 4.120 -0.001 0.000 0.274 143 V C 0.347 176.465 176.094 0.040 0.000 1.023 143 V CA -0.903 61.466 62.300 0.114 0.000 0.808 143 V CB 0.358 32.277 31.823 0.160 0.000 1.035 143 V HN 0.563 nan 8.190 nan 0.000 0.445 144 N N 2.136 120.864 118.700 0.047 0.000 2.721 144 N HA -0.186 4.554 4.740 -0.001 0.000 0.249 144 N C -0.031 175.242 175.510 -0.395 0.000 1.072 144 N CA 1.545 54.551 53.050 -0.074 0.000 0.710 144 N CB -0.490 37.804 38.487 -0.322 0.000 0.993 144 N HN 0.894 nan 8.380 nan 0.000 0.547 145 S N -1.030 114.084 115.700 -0.976 0.000 2.614 145 S HA 0.356 4.826 4.470 -0.001 0.000 0.280 145 S C 0.203 174.036 174.600 -1.279 0.000 1.111 145 S CA -0.708 56.962 58.200 -0.884 0.000 0.847 145 S CB 0.700 63.690 63.200 -0.351 0.000 1.079 145 S HN 0.008 nan 8.310 nan 0.000 0.452 146 I N 2.914 122.963 120.570 -0.868 0.000 3.111 146 I HA 0.327 4.496 4.170 -0.001 0.000 0.272 146 I C 1.180 176.950 176.117 -0.579 0.000 1.268 146 I CA 1.244 62.134 61.300 -0.683 0.000 1.467 146 I CB -0.829 36.704 38.000 -0.779 0.000 1.087 146 I HN 0.748 nan 8.210 nan 0.000 0.467 147 K N 0.978 121.097 120.400 -0.467 0.000 2.273 147 K HA 0.523 4.842 4.320 -0.001 0.000 0.287 147 K C 0.430 176.973 176.600 -0.096 0.000 1.089 147 K CA -0.173 56.005 56.287 -0.182 0.000 0.909 147 K CB -0.672 nan 32.500 nan 0.000 1.123 147 K HN 0.322 nan 8.250 nan 0.000 0.473 148 S N 1.631 117.327 115.700 -0.008 0.000 2.552 148 S HA 0.075 4.545 4.470 -0.001 0.000 0.289 148 S C 1.538 176.147 174.600 0.016 0.000 1.304 148 S CA 0.062 58.272 58.200 0.017 0.000 1.063 148 S CB 0.073 63.321 63.200 0.080 0.000 0.848 148 S HN 0.727 nan 8.310 nan 0.000 0.499 149 I N -0.778 119.803 120.570 0.019 0.000 3.291 149 I HA 0.324 4.494 4.170 -0.001 0.000 0.279 149 I C 0.638 176.771 176.117 0.026 0.000 1.294 149 I CA 0.470 61.782 61.300 0.019 0.000 1.428 149 I CB -0.001 38.014 38.000 0.025 0.000 1.070 149 I HN 0.333 nan 8.210 nan 0.000 0.478 150 R N 1.232 121.754 120.500 0.036 0.000 2.633 150 R HA 0.420 4.760 4.340 -0.001 0.000 0.255 150 R C -1.050 175.283 176.300 0.055 0.000 1.106 150 R CA 0.185 56.308 56.100 0.039 0.000 0.959 150 R CB 1.138 31.463 30.300 0.042 0.000 1.259 150 R HN 0.361 nan 8.270 nan 0.000 0.453 151 T N 0.256 114.842 114.554 0.053 0.000 2.865 151 T HA 0.956 5.305 4.350 -0.001 0.000 0.294 151 T C -1.053 173.701 174.700 0.090 0.000 1.119 151 T CA -0.417 61.734 62.100 0.085 0.000 1.007 151 T CB 1.987 70.892 68.868 0.061 0.000 1.225 151 T HN 0.796 nan 8.240 nan 0.000 0.515 152 A N 0.792 123.692 122.820 0.134 0.000 2.520 152 A HA 0.737 5.056 4.320 -0.001 0.000 0.298 152 A C -0.139 177.560 177.584 0.191 0.000 1.051 152 A CA -0.848 51.275 52.037 0.144 0.000 0.690 152 A CB 1.543 20.631 19.000 0.146 0.000 1.281 152 A HN 0.860 nan 8.150 nan 0.000 0.402 153 S N 0.872 116.680 115.700 0.179 0.000 2.560 153 S HA 0.343 4.812 4.470 -0.001 0.000 0.284 153 S C -0.749 173.919 174.600 0.114 0.000 1.327 153 S CA 0.519 58.822 58.200 0.172 0.000 1.055 153 S CB 0.124 63.412 63.200 0.147 0.000 0.868 153 S HN 0.852 nan 8.310 nan 0.000 0.506 154 W N 2.497 123.662 121.300 -0.225 0.000 2.781 154 W HA 0.614 5.273 4.660 -0.001 0.000 0.333 154 W C -0.312 175.958 176.519 -0.414 0.000 1.047 154 W CA -1.492 55.459 57.345 -0.657 0.000 1.236 154 W CB 0.712 29.958 29.460 -0.356 0.000 1.394 154 W HN 0.632 nan 8.180 nan 0.000 0.466 155 G N 6.260 114.752 108.800 -0.515 0.000 2.475 155 G HA2 0.386 4.345 3.960 -0.001 0.000 0.322 155 G HA3 0.386 4.345 3.960 -0.001 0.000 0.322 155 G C -1.273 173.440 174.900 -0.313 0.000 1.044 155 G CA -0.787 44.192 45.100 -0.202 0.000 1.047 155 G HN 0.642 nan 8.290 nan 0.000 0.436 156 L N 3.441 124.205 121.223 -0.764 0.000 2.562 156 L HA 0.477 4.816 4.340 -0.001 0.000 0.271 156 L C 0.784 177.492 176.870 -0.271 0.000 1.167 156 L CA -0.305 54.170 54.840 -0.608 0.000 0.917 156 L CB 0.394 41.984 42.059 -0.782 0.000 1.187 156 L HN 0.467 nan 8.230 nan 0.000 0.482 157 A N 4.812 127.398 122.820 -0.390 0.000 2.798 157 A HA 0.254 4.573 4.320 -0.001 0.000 0.316 157 A C 0.296 177.742 177.584 -0.229 0.000 1.506 157 A CA -0.576 51.203 52.037 -0.430 0.000 1.162 157 A CB -0.888 17.632 19.000 -0.801 0.000 1.138 157 A HN 0.832 nan 8.150 nan 0.000 0.532 158 N N 1.869 120.506 118.700 -0.106 0.000 2.301 158 N HA 0.193 4.932 4.740 -0.001 0.000 0.267 158 N C 1.405 176.984 175.510 0.116 0.000 1.304 158 N CA 1.955 55.009 53.050 0.007 0.000 0.851 158 N CB 0.206 38.688 38.487 -0.008 0.000 1.070 158 N HN 1.140 nan 8.380 nan 0.000 0.483 159 G N 1.851 110.781 108.800 0.218 0.000 2.168 159 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.263 159 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.263 159 G C -0.326 174.616 174.900 0.070 0.000 0.977 159 G CA 0.283 45.505 45.100 0.203 0.000 0.659 159 G HN 0.647 nan 8.290 nan 0.000 0.533 160 Q N 0.240 120.075 119.800 0.058 0.000 2.274 160 Q HA 0.313 4.652 4.340 -0.001 0.000 0.260 160 Q C 0.310 176.406 176.000 0.160 0.000 0.974 160 Q CA -0.702 55.132 55.803 0.052 0.000 0.876 160 Q CB 0.994 29.710 28.738 -0.038 0.000 1.297 160 Q HN 0.543 nan 8.270 nan 0.000 0.446 161 N N 0.422 119.214 118.700 0.154 0.000 2.407 161 N HA 0.187 4.926 4.740 -0.001 0.000 0.250 161 N C -0.748 174.930 175.510 0.279 0.000 1.236 161 N CA 0.060 53.212 53.050 0.170 0.000 0.879 161 N CB 0.503 39.055 38.487 0.107 0.000 1.088 161 N HN 0.524 nan 8.380 nan 0.000 0.450 162 A N 2.349 125.258 122.820 0.148 0.000 2.304 162 A HA 0.258 4.578 4.320 -0.001 0.000 0.314 162 A C -0.547 176.937 177.584 -0.168 0.000 1.187 162 A CA -0.642 51.360 52.037 -0.057 0.000 0.810 162 A CB 0.691 19.604 19.000 -0.146 0.000 1.183 162 A HN 0.661 nan 8.150 nan 0.000 0.487 163 E N 2.351 122.448 120.200 -0.173 0.000 2.081 163 E HA 0.424 4.773 4.350 -0.001 0.000 0.281 163 E C -0.932 175.492 176.600 -0.293 0.000 0.986 163 E CA 0.003 56.293 56.400 -0.183 0.000 0.796 163 E CB 1.166 30.820 29.700 -0.078 0.000 1.085 163 E HN 0.636 nan 8.360 nan 0.000 0.398 164 I N 3.645 123.915 120.570 -0.500 0.000 2.460 164 I HA 0.328 4.498 4.170 -0.001 0.000 0.298 164 I C -0.778 175.125 176.117 -0.356 0.000 0.989 164 I CA -1.001 59.953 61.300 -0.577 0.000 1.173 164 I CB 1.186 38.485 38.000 -1.168 0.000 1.338 164 I HN 0.295 nan 8.210 nan 0.000 0.456 165 L N 7.865 128.997 121.223 -0.151 0.000 2.406 165 L HA 0.630 4.969 4.340 -0.001 0.000 0.272 165 L C -1.215 175.672 176.870 0.029 0.000 0.980 165 L CA -0.073 54.755 54.840 -0.020 0.000 0.831 165 L CB 1.363 43.428 42.059 0.010 0.000 1.253 165 L HN 0.404 nan 8.230 nan 0.000 0.406 166 I N 4.147 124.758 120.570 0.068 0.000 2.466 166 I HA 0.600 4.770 4.170 -0.001 0.000 0.289 166 I C -0.423 175.708 176.117 0.023 0.000 1.026 166 I CA -0.427 60.934 61.300 0.102 0.000 1.078 166 I CB 2.300 40.425 38.000 0.209 0.000 1.249 166 I HN 0.703 nan 8.210 nan 0.000 0.429 167 T N 1.853 116.350 114.554 -0.094 0.000 2.900 167 T HA 0.557 4.906 4.350 -0.001 0.000 0.295 167 T C -1.307 173.132 174.700 -0.436 0.000 1.044 167 T CA -0.814 61.118 62.100 -0.281 0.000 0.995 167 T CB 2.129 70.857 68.868 -0.233 0.000 1.072 167 T HN 0.400 nan 8.240 nan 0.000 0.473 168 Y N 2.392 122.148 120.300 -0.907 0.000 2.338 168 Y HA 0.575 5.125 4.550 -0.001 0.000 0.333 168 Y C -0.824 174.740 175.900 -0.560 0.000 0.968 168 Y CA -1.277 56.298 58.100 -0.874 0.000 1.123 168 Y CB 1.648 39.182 38.460 -1.545 0.000 1.165 168 Y HN 0.820 nan 8.280 nan 0.000 0.452 169 N N 4.612 122.755 118.700 -0.928 0.000 2.546 169 N HA 0.299 5.038 4.740 -0.001 0.000 0.238 169 N C 0.489 175.557 175.510 -0.736 0.000 0.984 169 N CA 0.519 53.193 53.050 -0.628 0.000 0.935 169 N CB 1.580 39.826 38.487 -0.402 0.000 1.122 169 N HN 0.907 nan 8.380 nan 0.000 0.510 170 A N 3.670 126.200 122.820 -0.483 0.000 1.978 170 A HA -0.130 4.190 4.320 -0.001 0.000 0.220 170 A C 2.058 179.537 177.584 -0.174 0.000 1.170 170 A CA 1.951 53.846 52.037 -0.237 0.000 0.636 170 A CB -0.587 18.419 19.000 0.010 0.000 0.810 170 A HN 0.707 nan 8.150 nan 0.000 0.448 171 A N -0.545 122.174 122.820 -0.169 0.000 1.902 171 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 171 A C 2.287 179.796 177.584 -0.124 0.000 1.181 171 A CA 2.420 54.387 52.037 -0.117 0.000 0.623 171 A CB -0.958 17.980 19.000 -0.104 0.000 0.818 171 A HN 0.841 nan 8.150 nan 0.000 0.443 172 T N -5.473 108.973 114.554 -0.180 0.000 3.023 172 T HA 0.284 4.634 4.350 -0.001 0.000 0.253 172 T C 0.659 175.259 174.700 -0.167 0.000 1.038 172 T CA 0.880 62.889 62.100 -0.151 0.000 0.962 172 T CB 0.037 68.817 68.868 -0.147 0.000 1.018 172 T HN 0.592 nan 8.240 nan 0.000 0.521 173 S N 0.081 115.623 115.700 -0.263 0.000 3.476 173 S HA -0.132 4.337 4.470 -0.001 0.000 0.309 173 S C -0.192 174.300 174.600 -0.181 0.000 1.222 173 S CA 0.352 58.430 58.200 -0.203 0.000 0.922 173 S CB -1.907 61.295 63.200 0.004 0.000 1.023 173 S HN 0.663 nan 8.310 nan 0.000 0.591 174 L N 1.444 122.470 121.223 -0.328 0.000 2.289 174 L HA 0.718 5.058 4.340 -0.001 0.000 0.285 174 L C -0.221 176.544 176.870 -0.176 0.000 1.049 174 L CA -0.151 54.584 54.840 -0.175 0.000 0.804 174 L CB 1.258 43.227 42.059 -0.151 0.000 1.195 174 L HN 0.396 nan 8.230 nan 0.000 0.428 175 L N 5.986 127.232 121.223 0.037 0.000 2.287 175 L HA 0.685 5.024 4.340 -0.001 0.000 0.287 175 L C -1.274 175.619 176.870 0.038 0.000 1.022 175 L CA -0.521 54.381 54.840 0.103 0.000 0.814 175 L CB 1.476 43.682 42.059 0.246 0.000 1.217 175 L HN 0.429 nan 8.230 nan 0.000 0.420 176 V N 4.136 124.046 119.914 -0.006 0.000 2.604 176 V HA 0.833 4.953 4.120 -0.001 0.000 0.305 176 V C -0.215 175.901 176.094 0.037 0.000 1.043 176 V CA -0.515 61.788 62.300 0.006 0.000 0.888 176 V CB 1.611 33.416 31.823 -0.031 0.000 0.995 176 V HN 0.848 nan 8.190 nan 0.000 0.429 177 A N 3.190 126.048 122.820 0.063 0.000 2.381 177 A HA 0.903 5.222 4.320 -0.001 0.000 0.299 177 A C -0.300 177.336 177.584 0.087 0.000 1.049 177 A CA -0.361 51.735 52.037 0.098 0.000 0.715 177 A CB 1.808 20.889 19.000 0.134 0.000 1.222 177 A HN 1.110 nan 8.150 nan 0.000 0.428 178 S N 1.722 117.466 115.700 0.073 0.000 2.568 178 S HA 0.858 5.327 4.470 -0.001 0.000 0.293 178 S C -0.899 173.714 174.600 0.021 0.000 1.089 178 S CA -0.692 57.544 58.200 0.058 0.000 0.945 178 S CB 1.609 64.826 63.200 0.028 0.000 1.077 178 S HN 1.400 nan 8.310 nan 0.000 0.485 179 L N 1.984 123.223 121.223 0.027 0.000 2.436 179 L HA 0.839 5.179 4.340 -0.001 0.000 0.268 179 L C -1.880 174.975 176.870 -0.025 0.000 0.974 179 L CA -0.697 54.089 54.840 -0.090 0.000 0.826 179 L CB 1.859 43.794 42.059 -0.207 0.000 1.291 179 L HN 0.708 nan 8.230 nan 0.000 0.406 180 V N 3.212 123.059 119.914 -0.111 0.000 2.588 180 V HA 0.377 4.496 4.120 -0.001 0.000 0.304 180 V C -1.016 175.042 176.094 -0.060 0.000 1.042 180 V CA -0.466 61.807 62.300 -0.046 0.000 0.877 180 V CB 1.892 33.698 31.823 -0.029 0.000 0.996 180 V HN 0.722 nan 8.190 nan 0.000 0.425 181 H N 6.313 125.465 119.070 0.137 0.000 2.683 181 H HA 0.270 4.825 4.556 -0.001 0.000 0.270 181 H C -1.552 173.827 175.328 0.084 0.000 1.201 181 H CA -1.778 54.354 56.048 0.139 0.000 1.277 181 H CB 1.675 31.570 29.762 0.221 0.000 1.400 181 H HN 0.476 nan 8.280 nan 0.000 0.504 182 P HA -0.251 nan 4.420 nan 0.000 0.216 182 P C 1.672 179.025 177.300 0.089 0.000 1.150 182 P CA 1.488 64.646 63.100 0.097 0.000 0.843 182 P CB 0.384 32.125 31.700 0.068 0.000 0.787 183 S N 0.398 116.157 115.700 0.098 0.000 2.359 183 S HA -0.225 4.245 4.470 -0.001 0.000 0.223 183 S C 2.366 177.002 174.600 0.060 0.000 1.039 183 S CA 1.920 60.158 58.200 0.063 0.000 1.042 183 S CB -1.738 61.491 63.200 0.048 0.000 0.915 183 S HN 0.226 nan 8.310 nan 0.000 0.439 184 R N 0.924 121.475 120.500 0.085 0.000 2.313 184 R HA 0.343 4.682 4.340 -0.001 0.000 0.199 184 R C 1.458 177.803 176.300 0.074 0.000 0.958 184 R CA 0.776 56.922 56.100 0.077 0.000 1.047 184 R CB -1.208 29.149 30.300 0.095 0.000 0.955 184 R HN 0.635 nan 8.270 nan 0.000 0.481 185 R N -0.218 120.327 120.500 0.075 0.000 3.875 185 R HA -0.136 4.203 4.340 -0.001 0.000 0.321 185 R C -0.013 176.302 176.300 0.025 0.000 1.196 185 R CA 1.126 57.253 56.100 0.044 0.000 0.868 185 R CB -2.794 27.522 30.300 0.025 0.000 1.333 185 R HN 0.720 nan 8.270 nan 0.000 0.522 186 T N -2.141 112.445 114.554 0.053 0.000 2.934 186 T HA 0.683 5.032 4.350 -0.001 0.000 0.283 186 T C 0.195 174.824 174.700 -0.118 0.000 1.005 186 T CA -0.131 61.944 62.100 -0.042 0.000 1.041 186 T CB 2.198 71.085 68.868 0.031 0.000 1.042 186 T HN 0.225 nan 8.240 nan 0.000 0.505 187 S N 0.559 116.045 115.700 -0.356 0.000 2.536 187 S HA 0.696 5.165 4.470 -0.001 0.000 0.271 187 S C -1.788 172.507 174.600 -0.508 0.000 1.134 187 S CA -0.987 57.042 58.200 -0.284 0.000 0.897 187 S CB 0.798 63.921 63.200 -0.129 0.000 1.094 187 S HN 0.774 nan 8.310 nan 0.000 0.473 188 Y N 0.836 121.170 120.300 0.057 0.000 2.576 188 Y HA 0.805 5.355 4.550 -0.001 0.000 0.346 188 Y C -0.323 175.601 175.900 0.041 0.000 1.018 188 Y CA -1.132 57.013 58.100 0.074 0.000 1.050 188 Y CB 1.910 40.444 38.460 0.124 0.000 1.280 188 Y HN 0.890 nan 8.280 nan 0.000 0.474 189 I N 1.634 122.329 120.570 0.208 0.000 2.743 189 I HA 0.643 4.812 4.170 -0.001 0.000 0.292 189 I C -1.899 174.282 176.117 0.108 0.000 1.343 189 I CA -0.736 60.637 61.300 0.122 0.000 1.038 189 I CB 1.686 39.728 38.000 0.070 0.000 1.311 189 I HN 0.436 nan 8.210 nan 0.000 0.426 190 V N 4.687 124.650 119.914 0.082 0.000 2.876 190 V HA 0.802 4.921 4.120 -0.001 0.000 0.312 190 V C -0.718 175.406 176.094 0.052 0.000 1.085 190 V CA -0.556 61.785 62.300 0.068 0.000 0.945 190 V CB 2.020 33.879 31.823 0.060 0.000 1.017 190 V HN 0.806 nan 8.190 nan 0.000 0.428 191 S N 1.550 117.277 115.700 0.045 0.000 2.543 191 S HA 0.892 5.362 4.470 -0.001 0.000 0.271 191 S C -1.190 173.431 174.600 0.035 0.000 1.148 191 S CA -0.714 57.506 58.200 0.034 0.000 0.914 191 S CB 2.525 65.734 63.200 0.016 0.000 1.096 191 S HN 0.929 nan 8.310 nan 0.000 0.471 192 E N 0.762 120.987 120.200 0.043 0.000 2.401 192 E HA 0.437 4.786 4.350 -0.001 0.000 0.280 192 E C -1.404 175.230 176.600 0.058 0.000 1.039 192 E CA -0.583 55.844 56.400 0.045 0.000 0.814 192 E CB 1.711 31.443 29.700 0.053 0.000 1.275 192 E HN 0.727 nan 8.360 nan 0.000 0.448 193 R N 1.619 122.148 120.500 0.048 0.000 2.441 193 R HA 0.617 4.956 4.340 -0.001 0.000 0.284 193 R C -1.103 175.260 176.300 0.105 0.000 1.070 193 R CA -0.376 55.762 56.100 0.063 0.000 1.047 193 R CB 0.688 31.007 30.300 0.031 0.000 1.016 193 R HN 0.302 nan 8.270 nan 0.000 0.477 194 V N 3.786 123.807 119.914 0.177 0.000 2.569 194 V HA 0.076 4.195 4.120 -0.001 0.000 0.301 194 V C -0.855 175.353 176.094 0.190 0.000 1.044 194 V CA -0.857 61.551 62.300 0.180 0.000 0.874 194 V CB 1.703 33.647 31.823 0.202 0.000 1.002 194 V HN 0.770 nan 8.190 nan 0.000 0.424 195 D N 3.736 124.203 120.400 0.112 0.000 2.508 195 D HA 0.160 4.799 4.640 -0.001 0.000 0.224 195 D C 1.011 177.341 176.300 0.050 0.000 1.171 195 D CA -0.108 53.940 54.000 0.080 0.000 1.006 195 D CB 0.590 41.412 40.800 0.037 0.000 1.073 195 D HN 0.429 nan 8.370 nan 0.000 0.513 196 I N 2.178 122.783 120.570 0.057 0.000 2.145 196 I HA -0.319 3.850 4.170 -0.001 0.000 0.244 196 I C 2.446 178.510 176.117 -0.088 0.000 1.075 196 I CA 1.949 63.240 61.300 -0.016 0.000 1.332 196 I CB -0.405 37.531 38.000 -0.107 0.000 1.033 196 I HN 0.524 nan 8.210 nan 0.000 0.410 197 T N -2.089 112.295 114.554 -0.284 0.000 2.977 197 T HA -0.189 4.161 4.350 -0.001 0.000 0.271 197 T C 1.754 176.254 174.700 -0.333 0.000 1.105 197 T CA 1.555 63.205 62.100 -0.750 0.000 1.116 197 T CB -0.658 67.748 68.868 -0.770 0.000 0.878 197 T HN 0.507 nan 8.240 nan 0.000 0.509 198 N N 0.425 119.053 118.700 -0.119 0.000 2.356 198 N HA -0.024 4.715 4.740 -0.001 0.000 0.178 198 N C 1.175 176.720 175.510 0.059 0.000 1.075 198 N CA 0.357 53.397 53.050 -0.016 0.000 0.889 198 N CB 0.364 38.853 38.487 0.003 0.000 0.999 198 N HN 0.417 nan 8.380 nan 0.000 0.464 199 E N 0.101 120.344 120.200 0.071 0.000 2.431 199 E HA 0.251 4.600 4.350 -0.001 0.000 0.200 199 E C 0.242 176.901 176.600 0.098 0.000 0.995 199 E CA 0.102 56.567 56.400 0.108 0.000 0.915 199 E CB 1.322 31.100 29.700 0.129 0.000 0.930 199 E HN 0.339 nan 8.360 nan 0.000 0.496 200 L N 1.300 122.598 121.223 0.125 0.000 2.359 200 L HA 0.443 4.782 4.340 -0.001 0.000 0.256 200 L C -2.472 174.537 176.870 0.232 0.000 1.026 200 L CA -2.298 52.629 54.840 0.144 0.000 0.828 200 L CB 2.551 44.690 42.059 0.134 0.000 1.406 200 L HN -0.206 nan 8.230 nan 0.000 0.413 201 P HA 0.099 nan 4.420 nan 0.000 0.276 201 P C -0.002 177.246 177.300 -0.086 0.000 1.261 201 P CA -0.315 62.841 63.100 0.094 0.000 0.800 201 P CB 1.154 32.872 31.700 0.030 0.000 1.066 202 E N -0.208 119.808 120.200 -0.307 0.000 2.085 202 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 202 E C -0.199 176.016 176.600 -0.642 0.000 0.994 202 E CA 1.308 57.194 56.400 -0.857 0.000 0.801 202 E CB -0.131 29.291 29.700 -0.464 0.000 0.743 202 E HN 0.419 nan 8.360 nan 0.000 0.453 203 Y N -0.497 119.656 120.300 -0.246 0.000 2.393 203 Y HA 0.388 4.937 4.550 -0.001 0.000 0.341 203 Y C -0.094 175.718 175.900 -0.147 0.000 0.988 203 Y CA -1.026 56.972 58.100 -0.169 0.000 1.078 203 Y CB 1.940 40.323 38.460 -0.128 0.000 1.203 203 Y HN -0.158 nan 8.280 nan 0.000 0.453 204 V N -1.420 118.487 119.914 -0.012 0.000 3.160 204 V HA 0.760 4.879 4.120 -0.001 0.000 0.310 204 V C -0.618 175.413 176.094 -0.105 0.000 1.181 204 V CA -0.997 61.250 62.300 -0.089 0.000 1.047 204 V CB 1.994 33.737 31.823 -0.134 0.000 1.068 204 V HN 0.610 nan 8.190 nan 0.000 0.441 205 S N 2.114 117.699 115.700 -0.193 0.000 2.451 205 S HA 0.779 5.248 4.470 -0.001 0.000 0.301 205 S C -0.249 174.271 174.600 -0.134 0.000 1.116 205 S CA -0.542 57.549 58.200 -0.181 0.000 1.093 205 S CB 1.000 63.946 63.200 -0.424 0.000 1.017 205 S HN 0.962 nan 8.310 nan 0.000 0.482 206 I N 0.161 120.757 120.570 0.043 0.000 2.525 206 I HA 1.031 5.200 4.170 -0.001 0.000 0.301 206 I C 0.393 176.692 176.117 0.304 0.000 0.992 206 I CA -0.551 60.745 61.300 -0.007 0.000 1.162 206 I CB 1.544 39.471 38.000 -0.122 0.000 1.332 206 I HN 0.733 nan 8.210 nan 0.000 0.458 207 G N 3.800 112.477 108.800 -0.204 0.000 2.356 207 G HA2 0.424 4.383 3.960 -0.001 0.000 0.281 207 G HA3 0.424 4.383 3.960 -0.001 0.000 0.281 207 G C -1.855 172.339 174.900 -1.177 0.000 1.246 207 G CA -0.826 43.898 45.100 -0.627 0.000 0.889 207 G HN 0.568 nan 8.290 nan 0.000 0.486 208 F N 0.024 119.518 119.950 -0.761 0.000 2.579 208 F HA 0.851 5.377 4.527 -0.001 0.000 0.324 208 F C 0.496 175.965 175.800 -0.552 0.000 1.058 208 F CA -0.851 56.795 58.000 -0.590 0.000 0.944 208 F CB 2.662 41.290 39.000 -0.619 0.000 1.245 208 F HN 0.498 nan 8.300 nan 0.000 0.477 209 S N 0.925 116.541 115.700 -0.140 0.000 2.548 209 S HA 0.900 5.370 4.470 -0.001 0.000 0.276 209 S C -1.421 173.110 174.600 -0.115 0.000 1.129 209 S CA -0.317 57.793 58.200 -0.150 0.000 0.931 209 S CB 1.283 64.415 63.200 -0.113 0.000 1.068 209 S HN 1.031 nan 8.310 nan 0.000 0.480 210 A N 2.420 125.140 122.820 -0.167 0.000 2.572 210 A HA 0.938 5.257 4.320 -0.001 0.000 0.295 210 A C -0.451 176.989 177.584 -0.241 0.000 1.072 210 A CA -0.540 51.315 52.037 -0.302 0.000 0.691 210 A CB 1.613 20.312 19.000 -0.501 0.000 1.291 210 A HN 1.194 nan 8.150 nan 0.000 0.404 211 T N -1.492 112.903 114.554 -0.265 0.000 2.843 211 T HA 0.847 5.197 4.350 -0.001 0.000 0.302 211 T C -0.211 174.506 174.700 0.029 0.000 1.232 211 T CA -0.034 62.024 62.100 -0.070 0.000 1.009 211 T CB 1.394 70.267 68.868 0.010 0.000 1.254 211 T HN 1.524 nan 8.240 nan 0.000 0.504 212 T N -1.122 113.480 114.554 0.080 0.000 2.940 212 T HA 0.804 5.153 4.350 -0.001 0.000 0.288 212 T C 0.808 175.531 174.700 0.039 0.000 1.045 212 T CA -0.577 61.589 62.100 0.110 0.000 1.018 212 T CB 1.171 70.102 68.868 0.104 0.000 1.151 212 T HN 1.086 nan 8.240 nan 0.000 0.529 213 G N -0.498 108.309 108.800 0.012 0.000 2.634 213 G HA2 0.461 4.420 3.960 -0.001 0.000 0.255 213 G HA3 0.461 4.420 3.960 -0.001 0.000 0.255 213 G C 0.399 175.279 174.900 -0.033 0.000 1.205 213 G CA -0.854 44.208 45.100 -0.063 0.000 0.884 213 G HN 0.779 nan 8.290 nan 0.000 0.549 214 L N 0.224 121.403 121.223 -0.074 0.000 2.616 214 L HA 0.153 4.492 4.340 -0.001 0.000 0.229 214 L C 2.277 179.128 176.870 -0.032 0.000 1.110 214 L CA 0.118 54.935 54.840 -0.037 0.000 0.884 214 L CB 0.123 42.163 42.059 -0.032 0.000 1.115 214 L HN 0.571 nan 8.230 nan 0.000 0.481 215 S N 0.226 115.899 115.700 -0.044 0.000 2.184 215 S HA 0.035 4.505 4.470 -0.001 0.000 0.159 215 S C 1.330 175.969 174.600 0.066 0.000 1.364 215 S CA 0.733 58.934 58.200 0.003 0.000 2.236 215 S CB 0.444 63.641 63.200 -0.005 0.000 0.365 215 S HN 0.252 nan 8.310 nan 0.000 0.359 216 E N -1.134 119.149 120.200 0.138 0.000 2.502 216 E HA 0.244 4.593 4.350 -0.001 0.000 0.206 216 E C 1.298 177.928 176.600 0.049 0.000 0.821 216 E CA 0.630 57.077 56.400 0.079 0.000 1.354 216 E CB -0.193 29.541 29.700 0.057 0.000 1.336 216 E HN 0.591 nan 8.360 nan 0.000 0.675 217 G N -0.111 108.718 108.800 0.049 0.000 3.159 217 G HA2 0.022 3.981 3.960 -0.001 0.000 0.232 217 G HA3 0.022 3.981 3.960 -0.001 0.000 0.232 217 G C -0.168 174.572 174.900 -0.267 0.000 1.116 217 G CA -0.181 44.840 45.100 -0.132 0.000 0.767 217 G HN -0.006 nan 8.290 nan 0.000 0.547 218 Y N 1.836 122.090 120.300 -0.077 0.000 2.632 218 Y HA 0.528 5.078 4.550 -0.001 0.000 0.336 218 Y C 0.795 176.639 175.900 -0.093 0.000 1.237 218 Y CA -0.078 57.958 58.100 -0.106 0.000 1.595 218 Y CB 0.388 38.728 38.460 -0.200 0.000 1.508 218 Y HN 0.001 nan 8.280 nan 0.000 0.480 219 T N 1.753 116.281 114.554 -0.042 0.000 2.769 219 T HA 0.641 4.990 4.350 -0.001 0.000 0.306 219 T C -1.631 173.007 174.700 -0.103 0.000 1.400 219 T CA -0.693 61.392 62.100 -0.026 0.000 1.007 219 T CB 1.723 70.578 68.868 -0.023 0.000 1.392 219 T HN 0.625 nan 8.240 nan 0.000 0.500 220 E N -0.224 119.905 120.200 -0.118 0.000 2.417 220 E HA 0.443 4.792 4.350 -0.001 0.000 0.280 220 E C -1.233 175.178 176.600 -0.315 0.000 1.112 220 E CA -1.074 55.177 56.400 -0.248 0.000 0.863 220 E CB 0.558 30.092 29.700 -0.277 0.000 1.346 220 E HN 0.732 nan 8.360 nan 0.000 0.443 221 T N -1.075 113.319 114.554 -0.268 0.000 2.874 221 T HA 0.399 4.748 4.350 -0.001 0.000 0.281 221 T C -0.210 174.206 174.700 -0.473 0.000 0.994 221 T CA -0.514 61.461 62.100 -0.209 0.000 1.015 221 T CB 0.658 69.522 68.868 -0.007 0.000 1.028 221 T HN 0.512 nan 8.240 nan 0.000 0.523 222 H N 1.373 120.444 119.070 0.003 0.000 2.651 222 H HA 0.319 4.874 4.556 -0.001 0.000 0.252 222 H C -1.113 174.148 175.328 -0.110 0.000 1.365 222 H CA -0.655 55.378 56.048 -0.026 0.000 1.539 222 H CB 0.472 30.216 29.762 -0.030 0.000 1.621 222 H HN 0.659 nan 8.280 nan 0.000 0.526 223 D N 1.949 122.328 120.400 -0.035 0.000 2.192 223 D HA 0.293 4.932 4.640 -0.001 0.000 0.246 223 D C 0.256 176.443 176.300 -0.188 0.000 1.042 223 D CA -0.601 53.322 54.000 -0.129 0.000 0.847 223 D CB 3.338 44.089 40.800 -0.082 0.000 1.186 223 D HN 0.080 nan 8.370 nan 0.000 0.461 224 V N 2.905 122.602 119.914 -0.362 0.000 2.417 224 V HA 0.204 4.323 4.120 -0.001 0.000 0.291 224 V C 1.256 177.233 176.094 -0.195 0.000 1.024 224 V CA -0.521 61.542 62.300 -0.394 0.000 0.861 224 V CB 1.684 32.951 31.823 -0.926 0.000 0.985 224 V HN 0.458 nan 8.190 nan 0.000 0.436 225 L N 2.929 124.205 121.223 0.087 0.000 2.408 225 L HA 0.280 4.620 4.340 -0.001 0.000 0.215 225 L C 0.817 177.997 176.870 0.516 0.000 1.081 225 L CA 0.476 55.468 54.840 0.253 0.000 0.840 225 L CB 0.281 42.437 42.059 0.161 0.000 1.002 225 L HN 0.800 nan 8.230 nan 0.000 0.468 226 S N -2.211 113.822 115.700 0.556 0.000 2.565 226 S HA 0.561 5.030 4.470 -0.001 0.000 0.269 226 S C -2.103 172.961 174.600 0.774 0.000 1.153 226 S CA -0.697 57.830 58.200 0.546 0.000 0.835 226 S CB 2.504 65.901 63.200 0.329 0.000 1.122 226 S HN 0.166 nan 8.310 nan 0.000 0.462 227 W N 1.237 122.841 121.300 0.507 0.000 3.615 227 W HA 0.714 5.374 4.660 -0.001 0.000 0.319 227 W C -1.705 175.150 176.519 0.560 0.000 1.172 227 W CA -0.315 57.431 57.345 0.668 0.000 1.240 227 W CB 1.530 31.560 29.460 0.949 0.000 1.313 227 W HN 0.855 nan 8.180 nan 0.000 0.487 228 S N 4.781 120.743 115.700 0.436 0.000 2.568 228 S HA 0.848 5.317 4.470 -0.001 0.000 0.293 228 S C -1.851 172.660 174.600 -0.149 0.000 1.089 228 S CA -0.497 57.705 58.200 0.003 0.000 0.945 228 S CB 1.996 65.215 63.200 0.032 0.000 1.077 228 S HN 0.345 nan 8.310 nan 0.000 0.485 229 F N 1.142 120.625 119.950 -0.778 0.000 2.628 229 F HA 0.704 5.230 4.527 -0.001 0.000 0.309 229 F C -1.390 174.107 175.800 -0.505 0.000 1.108 229 F CA -0.286 57.289 58.000 -0.707 0.000 0.971 229 F CB 1.115 39.350 39.000 -1.274 0.000 1.279 229 F HN 0.718 nan 8.300 nan 0.000 0.441 230 A N 3.390 125.551 122.820 -1.097 0.000 2.488 230 A HA 0.765 5.084 4.320 -0.001 0.000 0.298 230 A C -1.537 175.571 177.584 -0.792 0.000 1.044 230 A CA -0.492 51.148 52.037 -0.661 0.000 0.693 230 A CB 1.856 20.670 19.000 -0.311 0.000 1.272 230 A HN 0.834 nan 8.150 nan 0.000 0.402 231 S N 0.644 116.142 115.700 -0.336 0.000 2.549 231 S HA 0.745 5.215 4.470 -0.001 0.000 0.280 231 S C -1.129 173.477 174.600 0.009 0.000 1.109 231 S CA -0.556 57.597 58.200 -0.079 0.000 0.905 231 S CB 1.388 64.686 63.200 0.163 0.000 1.081 231 S HN 0.756 nan 8.310 nan 0.000 0.477 232 K N 3.540 123.974 120.400 0.057 0.000 2.613 232 K HA 0.501 4.820 4.320 -0.001 0.000 0.248 232 K C -2.009 174.637 176.600 0.078 0.000 0.959 232 K CA -0.641 55.673 56.287 0.045 0.000 0.855 232 K CB 1.170 33.673 32.500 0.005 0.000 1.143 232 K HN 0.505 nan 8.250 nan 0.000 0.437 233 L N 6.650 127.916 121.223 0.071 0.000 2.276 233 L HA 0.514 4.853 4.340 -0.001 0.000 0.286 233 L C -2.554 174.348 176.870 0.053 0.000 1.024 233 L CA -1.915 52.969 54.840 0.074 0.000 0.826 233 L CB 1.177 43.273 42.059 0.061 0.000 1.211 233 L HN 0.500 nan 8.230 nan 0.000 0.422 234 P HA 0.117 nan 4.420 nan 0.000 0.271 234 P C -0.343 176.980 177.300 0.038 0.000 1.233 234 P CA -0.089 63.034 63.100 0.038 0.000 0.789 234 P CB 0.722 32.443 31.700 0.036 0.000 0.951 235 D N -0.464 119.954 120.400 0.030 0.000 2.183 235 D HA -0.036 4.603 4.640 -0.001 0.000 0.205 235 D C 0.938 177.256 176.300 0.030 0.000 0.962 235 D CA 1.279 55.297 54.000 0.030 0.000 0.849 235 D CB -0.194 40.620 40.800 0.024 0.000 0.978 235 D HN 0.548 nan 8.370 nan 0.000 0.488 236 D N -0.023 120.394 120.400 0.027 0.000 2.539 236 D HA 0.248 4.888 4.640 -0.001 0.000 0.280 236 D C 1.141 177.461 176.300 0.032 0.000 1.208 236 D CA 0.223 54.239 54.000 0.026 0.000 1.088 236 D CB 0.295 nan 40.800 nan 0.000 1.149 236 D HN 0.011 nan 8.370 nan 0.000 0.596 237 S N -1.768 113.949 115.700 0.029 0.000 2.575 237 S HA 0.111 4.580 4.470 -0.001 0.000 0.215 237 S C 1.093 175.708 174.600 0.024 0.000 0.966 237 S CA 0.924 59.143 58.200 0.032 0.000 0.911 237 S CB -0.926 62.291 63.200 0.028 0.000 0.780 237 S HN 0.927 nan 8.310 nan 0.000 0.514 238 T N 2.617 117.182 114.554 0.018 0.000 2.751 238 T HA 0.324 4.673 4.350 -0.001 0.000 0.290 238 T C 0.351 175.056 174.700 0.008 0.000 0.919 238 T CA -0.195 61.911 62.100 0.009 0.000 1.136 238 T CB 0.039 68.909 68.868 0.004 0.000 0.875 238 T HN 0.397 nan 8.240 nan 0.000 0.532 239 T N 0.543 115.098 114.554 0.002 0.000 2.870 239 T HA 0.526 4.876 4.350 -0.001 0.000 0.300 239 T C -0.016 174.672 174.700 -0.021 0.000 0.989 239 T CA -0.336 61.762 62.100 -0.004 0.000 1.139 239 T CB 0.484 69.341 68.868 -0.018 0.000 0.920 239 T HN 1.063 nan 8.240 nan 0.000 0.537 240 E N 3.817 124.005 120.200 -0.020 0.000 2.210 240 E HA 0.636 4.986 4.350 -0.001 0.000 0.266 240 E C -2.678 173.890 176.600 -0.053 0.000 0.883 240 E CA -2.446 53.935 56.400 -0.032 0.000 0.761 240 E CB 1.079 nan 29.700 nan 0.000 1.156 240 E HN 0.763 nan 8.360 nan 0.000 0.412 241 P HA 0.511 nan 4.420 nan 0.000 0.286 241 P C -0.686 176.558 177.300 -0.093 0.000 1.293 241 P CA -0.574 62.463 63.100 -0.104 0.000 0.770 241 P CB 0.867 32.503 31.700 -0.107 0.000 1.206 242 L N 0.096 121.247 121.223 -0.120 0.000 2.342 242 L HA 0.352 4.691 4.340 -0.001 0.000 0.271 242 L C 0.041 176.854 176.870 -0.096 0.000 1.008 242 L CA -0.429 54.341 54.840 -0.116 0.000 0.818 242 L CB 1.217 43.169 42.059 -0.178 0.000 1.296 242 L HN 0.237 nan 8.230 nan 0.000 0.427 243 D N 3.929 124.292 120.400 -0.062 0.000 2.508 243 D HA 0.058 4.697 4.640 -0.001 0.000 0.224 243 D C 1.300 177.600 176.300 -0.001 0.000 1.171 243 D CA -0.101 53.882 54.000 -0.029 0.000 1.006 243 D CB 0.391 41.186 40.800 -0.010 0.000 1.073 243 D HN 0.367 nan 8.370 nan 0.000 0.513 244 I N 2.110 122.668 120.570 -0.020 0.000 2.423 244 I HA -0.257 3.913 4.170 -0.001 0.000 0.254 244 I C 2.246 178.428 176.117 0.108 0.000 1.151 244 I CA 0.574 61.897 61.300 0.038 0.000 1.421 244 I CB -1.481 36.514 38.000 -0.007 0.000 1.079 244 I HN 0.294 nan 8.210 nan 0.000 0.431 245 A N 0.489 123.338 122.820 0.049 0.000 1.835 245 A HA -0.229 4.090 4.320 -0.001 0.000 0.215 245 A C 2.605 180.210 177.584 0.035 0.000 1.199 245 A CA 2.268 54.326 52.037 0.034 0.000 0.615 245 A CB -1.046 17.960 19.000 0.010 0.000 0.838 245 A HN 0.402 nan 8.150 nan 0.000 0.444 246 S N -2.232 113.489 115.700 0.035 0.000 2.474 246 S HA -0.137 4.332 4.470 -0.001 0.000 0.235 246 S C 1.754 176.371 174.600 0.028 0.000 0.997 246 S CA 1.338 59.550 58.200 0.019 0.000 0.949 246 S CB -0.541 62.668 63.200 0.015 0.000 0.766 246 S HN 0.634 nan 8.310 nan 0.000 0.517 247 Y N 1.656 121.925 120.300 -0.052 0.000 2.184 247 Y HA 0.062 4.611 4.550 -0.001 0.000 0.290 247 Y C 1.731 177.599 175.900 -0.052 0.000 1.129 247 Y CA 1.491 59.552 58.100 -0.065 0.000 1.144 247 Y CB -0.513 37.899 38.460 -0.080 0.000 0.995 247 Y HN 0.223 nan 8.280 nan 0.000 0.513 248 L N -0.885 120.265 121.223 -0.121 0.000 1.976 248 L HA -0.238 4.102 4.340 -0.001 0.000 0.209 248 L C 2.465 179.224 176.870 -0.185 0.000 1.071 248 L CA 1.458 56.184 54.840 -0.189 0.000 0.746 248 L CB -0.975 41.076 42.059 -0.013 0.000 0.890 248 L HN 0.106 nan 8.230 nan 0.000 0.432 249 V N 0.113 119.965 119.914 -0.103 0.000 2.282 249 V HA -0.376 3.744 4.120 -0.001 0.000 0.249 249 V C 3.234 179.264 176.094 -0.107 0.000 1.057 249 V CA 2.644 64.895 62.300 -0.082 0.000 1.032 249 V CB -1.016 30.778 31.823 -0.047 0.000 0.645 249 V HN 0.586 nan 8.190 nan 0.000 0.447 250 R N -0.030 120.392 120.500 -0.130 0.000 2.073 250 R HA -0.112 4.227 4.340 -0.001 0.000 0.229 250 R C 1.932 178.124 176.300 -0.181 0.000 1.120 250 R CA 1.826 57.848 56.100 -0.130 0.000 0.967 250 R CB -1.155 29.081 30.300 -0.107 0.000 0.862 250 R HN 0.710 nan 8.270 nan 0.000 0.436 251 N N -0.121 118.388 118.700 -0.318 0.000 2.244 251 N HA -0.055 4.685 4.740 -0.001 0.000 0.189 251 N C 1.935 177.304 175.510 -0.236 0.000 1.047 251 N CA 1.570 54.411 53.050 -0.347 0.000 0.870 251 N CB -0.516 37.573 38.487 -0.663 0.000 1.041 251 N HN 0.245 nan 8.380 nan 0.000 0.448 252 V N 2.628 122.381 119.914 -0.268 0.000 2.278 252 V HA 0.019 4.139 4.120 -0.001 0.000 0.231 252 V C 1.304 177.356 176.094 -0.070 0.000 1.048 252 V CA 0.711 62.939 62.300 -0.120 0.000 1.015 252 V CB -0.581 31.186 31.823 -0.093 0.000 0.652 252 V HN 0.086 nan 8.190 nan 0.000 0.466 253 L N 0.000 121.181 121.223 -0.069 0.000 2.949 253 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 253 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 253 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502