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 3pns_1_I DATA FIRST_RESID 8 DATA SEQUENCE KTVFHLGVTE ADLNGATLAI IPGDPARVQK IAELXDNPVF LASHREYTVY DATA SEQUENCE RAELDGQSVV VCSTGIGGPS TSIAVEELAQ LGVRTFLRVG TTGAIQPHVN DATA SEQUENCE VGDXIVTTGS VRLDGASLHF APXEFPAVPD FDVATAXKAA AQESGATVHX DATA SEQUENCE GVTASSDTFY PGQERYDTFT GRVVRRFQGS XKEWQDXGVL NFEXESATLL DATA SEQUENCE TXCASSGLKA GCVAGVIINR TQKEIPDHAT LKETEARSIK VVVEAARKXL 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.599 176.600 -0.001 0.000 0.988 8 K CA 0.000 56.289 56.287 0.003 0.000 0.838 8 K CB 0.000 32.505 32.500 0.008 0.000 1.064 9 T N 3.526 118.077 114.554 -0.005 0.000 2.758 9 T HA 0.424 4.774 4.350 0.000 0.000 0.285 9 T C 0.002 174.699 174.700 -0.005 0.000 0.981 9 T CA -0.484 61.605 62.100 -0.018 0.000 0.965 9 T CB 0.833 69.674 68.868 -0.044 0.000 0.927 9 T HN 0.521 nan 8.240 nan 0.000 0.448 10 V N 2.270 122.185 119.914 0.001 0.000 2.999 10 V HA 0.247 4.367 4.120 0.000 0.000 0.307 10 V C 1.305 177.415 176.094 0.027 0.000 1.084 10 V CA -0.200 62.123 62.300 0.038 0.000 1.155 10 V CB -0.167 31.678 31.823 0.036 0.000 0.975 10 V HN 0.803 nan 8.190 nan 0.000 0.490 11 F N 2.303 122.210 119.950 -0.072 0.000 2.134 11 F HA -0.042 4.485 4.527 0.000 0.000 0.299 11 F C 1.966 177.603 175.800 -0.273 0.000 1.097 11 F CA 2.533 60.432 58.000 -0.168 0.000 1.264 11 F CB -0.048 38.845 39.000 -0.179 0.000 1.001 11 F HN 0.820 nan 8.300 nan 0.000 0.479 12 H N -1.287 117.771 119.070 -0.020 0.000 2.460 12 H HA 0.201 4.757 4.556 0.000 0.000 0.297 12 H C 2.113 177.351 175.328 -0.150 0.000 1.023 12 H CA 1.041 57.026 56.048 -0.104 0.000 1.321 12 H CB -0.215 29.533 29.762 -0.024 0.000 1.455 12 H HN 0.136 nan 8.280 nan 0.000 0.539 13 L N -0.442 120.761 121.223 -0.033 0.000 2.141 13 L HA 0.048 4.388 4.340 0.000 0.000 0.209 13 L C 1.349 178.240 176.870 0.034 0.000 1.094 13 L CA 0.939 55.774 54.840 -0.009 0.000 0.763 13 L CB -0.397 41.629 42.059 -0.056 0.000 0.908 13 L HN 0.579 nan 8.230 nan 0.000 0.437 14 G N 0.856 109.598 108.800 -0.097 0.000 2.198 14 G HA2 -0.217 3.743 3.960 0.000 0.000 0.257 14 G HA3 -0.217 3.743 3.960 0.000 0.000 0.257 14 G C 0.064 174.951 174.900 -0.021 0.000 1.042 14 G CA 0.290 45.318 45.100 -0.119 0.000 0.791 14 G HN 0.333 nan 8.290 nan 0.000 0.502 15 V N -2.810 117.087 119.914 -0.029 0.000 3.001 15 V HA 0.993 5.113 4.120 0.000 0.000 0.314 15 V C 0.383 176.461 176.094 -0.027 0.000 1.099 15 V CA 0.016 62.296 62.300 -0.033 0.000 0.989 15 V CB 1.822 33.620 31.823 -0.042 0.000 1.040 15 V HN 1.180 nan 8.190 nan 0.000 0.434 16 T N -1.770 112.768 114.554 -0.027 0.000 2.948 16 T HA 0.460 4.810 4.350 0.000 0.000 0.285 16 T C 0.791 175.481 174.700 -0.016 0.000 1.019 16 T CA 0.336 62.425 62.100 -0.018 0.000 1.013 16 T CB 1.817 70.674 68.868 -0.018 0.000 1.117 16 T HN 0.987 nan 8.240 nan 0.000 0.533 17 E N 0.231 120.425 120.200 -0.010 0.000 2.106 17 E HA -0.094 4.256 4.350 0.000 0.000 0.192 17 E C 2.228 178.820 176.600 -0.014 0.000 0.984 17 E CA 1.022 57.417 56.400 -0.009 0.000 0.806 17 E CB -0.529 29.169 29.700 -0.004 0.000 0.750 17 E HN 0.779 nan 8.360 nan 0.000 0.458 18 A N 1.319 124.130 122.820 -0.014 0.000 1.972 18 A HA -0.203 4.117 4.320 0.000 0.000 0.219 18 A C 1.737 179.308 177.584 -0.021 0.000 1.169 18 A CA 1.698 53.726 52.037 -0.015 0.000 0.635 18 A CB -0.429 18.563 19.000 -0.013 0.000 0.810 18 A HN 0.281 nan 8.150 nan 0.000 0.446 19 D N -0.332 120.051 120.400 -0.028 0.000 2.218 19 D HA -0.107 4.533 4.640 0.000 0.000 0.204 19 D C 1.451 177.728 176.300 -0.038 0.000 0.976 19 D CA 0.907 54.883 54.000 -0.040 0.000 0.853 19 D CB -0.152 40.615 40.800 -0.054 0.000 0.939 19 D HN 0.312 nan 8.370 nan 0.000 0.481 20 L N 0.395 121.600 121.223 -0.030 0.000 2.395 20 L HA 0.009 4.349 4.340 0.000 0.000 0.218 20 L C 0.607 177.463 176.870 -0.023 0.000 1.130 20 L CA 0.359 55.182 54.840 -0.028 0.000 0.826 20 L CB -0.940 41.103 42.059 -0.026 0.000 0.941 20 L HN -0.014 nan 8.230 nan 0.000 0.451 21 N N 0.169 118.856 118.700 -0.021 0.000 2.735 21 N HA -0.212 4.528 4.740 0.000 0.000 0.248 21 N C 0.971 176.471 175.510 -0.017 0.000 1.083 21 N CA 1.109 54.149 53.050 -0.017 0.000 0.703 21 N CB -1.154 37.325 38.487 -0.014 0.000 1.005 21 N HN 0.540 nan 8.380 nan 0.000 0.550 22 G N -2.573 106.216 108.800 -0.019 0.000 2.176 22 G HA2 -0.074 3.886 3.960 0.000 0.000 0.253 22 G HA3 -0.074 3.886 3.960 0.000 0.000 0.253 22 G C 0.368 175.251 174.900 -0.028 0.000 0.979 22 G CA 0.697 45.785 45.100 -0.020 0.000 0.641 22 G HN 1.475 nan 8.290 nan 0.000 0.530 23 A N 0.526 123.325 122.820 -0.034 0.000 2.546 23 A HA 0.566 4.886 4.320 0.000 0.000 0.243 23 A C 1.484 179.027 177.584 -0.068 0.000 1.063 23 A CA 1.846 53.853 52.037 -0.049 0.000 0.757 23 A CB 0.181 19.151 19.000 -0.050 0.000 0.991 23 A HN 1.656 nan 8.150 nan 0.000 0.503 24 T N 0.410 114.914 114.554 -0.083 0.000 3.040 24 T HA 0.408 4.758 4.350 0.000 0.000 0.266 24 T C 0.072 174.662 174.700 -0.182 0.000 1.005 24 T CA 0.034 62.067 62.100 -0.111 0.000 0.906 24 T CB -0.467 68.357 68.868 -0.073 0.000 1.082 24 T HN 0.564 nan 8.240 nan 0.000 0.531 25 L N 1.579 122.694 121.223 -0.179 0.000 2.365 25 L HA 0.875 5.215 4.340 0.000 0.000 0.273 25 L C -1.244 175.485 176.870 -0.236 0.000 1.000 25 L CA -0.996 53.707 54.840 -0.229 0.000 0.819 25 L CB 1.825 43.803 42.059 -0.135 0.000 1.284 25 L HN 0.192 nan 8.230 nan 0.000 0.418 26 A N 5.796 128.413 122.820 -0.339 0.000 2.355 26 A HA 0.741 5.061 4.320 0.000 0.000 0.317 26 A C -0.931 176.602 177.584 -0.085 0.000 1.094 26 A CA -0.600 51.315 52.037 -0.203 0.000 0.764 26 A CB 1.079 19.935 19.000 -0.239 0.000 1.230 26 A HN 0.686 nan 8.150 nan 0.000 0.448 27 I N 3.524 124.084 120.570 -0.016 0.000 2.359 27 I HA 0.351 4.521 4.170 0.000 0.000 0.294 27 I C -0.435 175.718 176.117 0.060 0.000 0.987 27 I CA -0.513 60.799 61.300 0.021 0.000 1.225 27 I CB 1.509 39.513 38.000 0.007 0.000 1.366 27 I HN 0.558 nan 8.210 nan 0.000 0.466 28 I N 5.763 126.385 120.570 0.085 0.000 2.563 28 I HA 0.514 4.684 4.170 0.000 0.000 0.276 28 I C -2.876 173.283 176.117 0.071 0.000 1.074 28 I CA -2.281 59.081 61.300 0.103 0.000 1.124 28 I CB 0.797 38.891 38.000 0.158 0.000 1.225 28 I HN 0.212 nan 8.210 nan 0.000 0.482 29 P HA 0.279 nan 4.420 nan 0.000 0.279 29 P C 0.738 178.061 177.300 0.038 0.000 1.276 29 P CA 0.081 63.201 63.100 0.033 0.000 0.801 29 P CB 1.719 33.429 31.700 0.016 0.000 1.127 30 G N -0.476 108.337 108.800 0.022 0.000 2.408 30 G HA2 -0.072 3.888 3.960 0.000 0.000 0.213 30 G HA3 -0.072 3.888 3.960 0.000 0.000 0.213 30 G C 0.310 175.211 174.900 0.003 0.000 1.177 30 G CA 0.448 45.557 45.100 0.014 0.000 0.802 30 G HN 0.517 nan 8.290 nan 0.000 0.533 31 D N 0.546 120.945 120.400 -0.003 0.000 2.317 31 D HA 0.267 4.908 4.640 0.000 0.000 0.252 31 D C -1.391 174.908 176.300 -0.001 0.000 1.174 31 D CA -2.330 51.663 54.000 -0.011 0.000 0.866 31 D CB 1.920 42.710 40.800 -0.016 0.000 1.127 31 D HN -0.055 nan 8.370 nan 0.000 0.467 32 P HA -0.104 nan 4.420 nan 0.000 0.218 32 P C 0.790 178.104 177.300 0.023 0.000 1.148 32 P CA 1.179 64.297 63.100 0.031 0.000 0.822 32 P CB 0.201 31.918 31.700 0.029 0.000 0.784 33 A N -0.663 122.158 122.820 0.001 0.000 2.119 33 A HA -0.090 4.230 4.320 0.000 0.000 0.217 33 A C 2.217 179.780 177.584 -0.034 0.000 1.153 33 A CA 0.896 52.927 52.037 -0.011 0.000 0.692 33 A CB -0.828 18.165 19.000 -0.013 0.000 0.799 33 A HN 0.045 nan 8.150 nan 0.000 0.458 34 R N -0.688 119.791 120.500 -0.034 0.000 2.275 34 R HA 0.063 4.403 4.340 0.000 0.000 0.199 34 R C 1.618 177.869 176.300 -0.082 0.000 0.989 34 R CA 0.631 56.702 56.100 -0.048 0.000 1.016 34 R CB -0.097 30.185 30.300 -0.030 0.000 0.918 34 R HN 0.405 nan 8.270 nan 0.000 0.473 35 V N 0.838 120.694 119.914 -0.096 0.000 2.343 35 V HA -0.295 3.825 4.120 0.000 0.000 0.247 35 V C 2.412 178.280 176.094 -0.377 0.000 1.051 35 V CA 1.842 64.043 62.300 -0.165 0.000 1.036 35 V CB -0.448 31.322 31.823 -0.089 0.000 0.654 35 V HN 0.378 nan 8.190 nan 0.000 0.451 36 Q N 0.037 119.558 119.800 -0.466 0.000 2.061 36 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 36 Q C 2.312 178.154 176.000 -0.263 0.000 0.984 36 Q CA 1.923 57.402 55.803 -0.541 0.000 0.846 36 Q CB -0.072 28.488 28.738 -0.296 0.000 0.902 36 Q HN 0.593 nan 8.270 nan 0.000 0.421 37 K N -0.011 120.293 120.400 -0.160 0.000 2.097 37 K HA -0.115 4.205 4.320 0.000 0.000 0.206 37 K C 2.044 178.594 176.600 -0.083 0.000 1.049 37 K CA 1.326 57.557 56.287 -0.093 0.000 0.933 37 K CB -0.072 32.389 32.500 -0.064 0.000 0.717 37 K HN 0.280 nan 8.250 nan 0.000 0.442 38 I N 0.851 121.364 120.570 -0.095 0.000 2.202 38 I HA -0.269 3.901 4.170 0.000 0.000 0.242 38 I C 2.439 178.518 176.117 -0.064 0.000 1.091 38 I CA 1.128 62.388 61.300 -0.067 0.000 1.368 38 I CB -0.302 37.664 38.000 -0.056 0.000 1.058 38 I HN 0.143 nan 8.210 nan 0.000 0.410 39 A N 0.806 123.563 122.820 -0.104 0.000 1.972 39 A HA -0.221 4.099 4.320 0.000 0.000 0.219 39 A C 2.114 179.689 177.584 -0.015 0.000 1.169 39 A CA 1.758 53.764 52.037 -0.051 0.000 0.635 39 A CB -0.682 18.275 19.000 -0.072 0.000 0.810 39 A HN 0.661 nan 8.150 nan 0.000 0.446 40 E N -0.441 119.737 120.200 -0.036 0.000 2.489 40 E HA 0.189 4.539 4.350 0.000 0.000 0.193 40 E C 0.403 176.998 176.600 -0.008 0.000 1.057 40 E CA -0.340 56.055 56.400 -0.008 0.000 0.866 40 E CB -0.235 29.458 29.700 -0.011 0.000 0.916 40 E HN 0.564 nan 8.360 nan 0.000 0.500 44 N N 0.264 118.985 118.700 0.034 0.000 2.705 44 N HA -0.108 4.632 4.740 0.000 0.000 0.255 44 N C -2.469 173.078 175.510 0.062 0.000 1.008 44 N CA 0.428 53.503 53.050 0.041 0.000 0.742 44 N CB -1.156 37.348 38.487 0.028 0.000 0.906 44 N HN 0.298 nan 8.380 nan 0.000 0.541 45 P HA 0.177 nan 4.420 nan 0.000 0.268 45 P C -0.151 177.242 177.300 0.155 0.000 1.205 45 P CA 0.012 63.208 63.100 0.160 0.000 0.771 45 P CB 1.091 32.915 31.700 0.207 0.000 0.858 46 V N 4.189 124.184 119.914 0.135 0.000 2.623 46 V HA 0.234 4.354 4.120 0.000 0.000 0.304 46 V C -0.296 175.692 176.094 -0.177 0.000 1.054 46 V CA -0.762 61.549 62.300 0.018 0.000 0.882 46 V CB 1.705 33.526 31.823 -0.004 0.000 1.002 46 V HN 0.462 nan 8.190 nan 0.000 0.424 47 F N 4.712 124.361 119.950 -0.502 0.000 2.504 47 F HA 0.396 4.923 4.527 0.000 0.000 0.369 47 F C 0.706 176.269 175.800 -0.394 0.000 1.082 47 F CA 0.170 57.668 58.000 -0.837 0.000 1.216 47 F CB 0.615 39.224 39.000 -0.653 0.000 1.108 47 F HN 0.444 nan 8.300 nan 0.000 0.554 48 L N 4.627 125.234 121.223 -1.027 0.000 2.265 48 L HA 0.481 4.821 4.340 0.000 0.000 0.195 48 L C 0.586 176.878 176.870 -0.963 0.000 1.083 48 L CA 0.408 54.818 54.840 -0.717 0.000 0.798 48 L CB -0.462 41.378 42.059 -0.364 0.000 0.989 48 L HN 0.716 nan 8.230 nan 0.000 0.472 49 A N -0.967 121.162 122.820 -1.151 0.000 2.605 49 A HA 0.608 4.928 4.320 0.000 0.000 0.294 49 A C -1.221 176.152 177.584 -0.353 0.000 1.062 49 A CA -0.281 51.360 52.037 -0.659 0.000 0.682 49 A CB 1.773 20.683 19.000 -0.150 0.000 1.278 49 A HN -0.088 nan 8.150 nan 0.000 0.410 50 S N 0.964 116.591 115.700 -0.121 0.000 2.733 50 S HA 0.703 5.173 4.470 0.000 0.000 0.294 50 S C -1.541 172.867 174.600 -0.320 0.000 1.149 50 S CA -0.486 57.721 58.200 0.011 0.000 1.034 50 S CB 0.446 63.806 63.200 0.266 0.000 1.015 50 S HN 0.717 nan 8.310 nan 0.000 0.486 51 H N 3.816 122.987 119.070 0.169 0.000 2.856 51 H HA 0.526 5.082 4.556 0.000 0.000 0.355 51 H C 0.457 175.886 175.328 0.170 0.000 1.079 51 H CA -0.628 55.509 56.048 0.148 0.000 1.240 51 H CB 1.485 31.328 29.762 0.134 0.000 1.701 51 H HN 0.768 nan 8.280 nan 0.000 0.527 52 R N 0.937 121.556 120.500 0.198 0.000 3.923 52 R HA -0.278 4.062 4.340 0.000 0.000 0.400 52 R C 0.321 176.600 176.300 -0.037 0.000 0.241 52 R CA 1.833 57.977 56.100 0.074 0.000 1.284 52 R CB -0.892 29.462 30.300 0.091 0.000 1.006 52 R HN 0.644 nan 8.270 nan 0.000 0.559 53 E N 0.407 120.453 120.200 -0.257 0.000 2.479 53 E HA 0.112 4.462 4.350 0.000 0.000 0.193 53 E C -0.555 175.873 176.600 -0.286 0.000 1.049 53 E CA 0.297 56.520 56.400 -0.294 0.000 0.870 53 E CB 0.080 29.554 29.700 -0.377 0.000 0.944 53 E HN 0.261 nan 8.360 nan 0.000 0.492 54 Y N 0.850 121.210 120.300 0.099 0.000 2.454 54 Y HA 0.346 4.896 4.550 0.000 0.000 0.345 54 Y C 0.143 176.117 175.900 0.123 0.000 0.970 54 Y CA -0.801 57.364 58.100 0.108 0.000 1.204 54 Y CB 1.024 39.559 38.460 0.125 0.000 1.122 54 Y HN -0.262 nan 8.280 nan 0.000 0.514 55 T N 4.216 118.923 114.554 0.256 0.000 2.770 55 T HA 0.551 4.901 4.350 0.000 0.000 0.283 55 T C -0.549 174.314 174.700 0.271 0.000 0.988 55 T CA -0.598 61.663 62.100 0.270 0.000 0.957 55 T CB 0.637 69.676 68.868 0.285 0.000 0.930 55 T HN 0.251 nan 8.240 nan 0.000 0.443 56 V N 4.938 124.965 119.914 0.189 0.000 2.448 56 V HA 0.538 4.658 4.120 0.000 0.000 0.295 56 V C -1.008 175.155 176.094 0.114 0.000 1.025 56 V CA -0.919 61.460 62.300 0.131 0.000 0.859 56 V CB 0.895 32.721 31.823 0.004 0.000 0.988 56 V HN 0.833 nan 8.190 nan 0.000 0.431 57 Y N 3.474 123.768 120.300 -0.011 0.000 2.562 57 Y HA 0.780 5.330 4.550 0.000 0.000 0.343 57 Y C 0.383 176.275 175.900 -0.013 0.000 1.025 57 Y CA -1.149 56.951 58.100 0.000 0.000 1.082 57 Y CB 2.393 40.888 38.460 0.058 0.000 1.264 57 Y HN 0.718 nan 8.280 nan 0.000 0.478 58 R N 1.169 121.738 120.500 0.116 0.000 2.854 58 R HA 1.002 5.342 4.340 0.000 0.000 0.271 58 R C -1.617 174.743 176.300 0.099 0.000 0.996 58 R CA -0.799 55.346 56.100 0.076 0.000 0.961 58 R CB 2.124 32.433 30.300 0.015 0.000 1.182 58 R HN 0.671 nan 8.270 nan 0.000 0.479 59 A N 0.450 123.309 122.820 0.065 0.000 2.515 59 A HA 0.554 4.874 4.320 0.000 0.000 0.299 59 A C -1.608 175.993 177.584 0.028 0.000 1.179 59 A CA -0.817 51.255 52.037 0.058 0.000 0.656 59 A CB 1.591 20.630 19.000 0.065 0.000 1.306 59 A HN 0.812 nan 8.150 nan 0.000 0.459 60 E N -0.355 119.858 120.200 0.022 0.000 2.210 60 E HA 0.581 4.931 4.350 0.000 0.000 0.266 60 E C -2.193 174.411 176.600 0.006 0.000 0.883 60 E CA -0.586 55.820 56.400 0.010 0.000 0.761 60 E CB 1.734 31.440 29.700 0.010 0.000 1.156 60 E HN 0.518 nan 8.360 nan 0.000 0.412 61 L N 4.704 125.927 121.223 -0.001 0.000 2.372 61 L HA 0.344 4.684 4.340 0.000 0.000 0.274 61 L C -1.086 175.781 176.870 -0.006 0.000 0.988 61 L CA -0.078 54.759 54.840 -0.004 0.000 0.833 61 L CB 1.379 43.433 42.059 -0.008 0.000 1.236 61 L HN 0.655 nan 8.230 nan 0.000 0.410 62 D N 4.538 124.936 120.400 -0.004 0.000 2.708 62 D HA -0.203 4.437 4.640 0.000 0.000 0.236 62 D C 1.114 177.412 176.300 -0.004 0.000 1.146 62 D CA 1.498 55.495 54.000 -0.005 0.000 0.662 62 D CB -0.945 39.851 40.800 -0.006 0.000 1.059 62 D HN 1.217 nan 8.370 nan 0.000 0.428 63 G N -0.419 108.380 108.800 -0.003 0.000 2.162 63 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 63 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 63 G C 0.167 175.064 174.900 -0.005 0.000 0.976 63 G CA 0.685 45.784 45.100 -0.003 0.000 0.655 63 G HN 0.514 nan 8.290 nan 0.000 0.533 64 Q N 0.230 120.026 119.800 -0.007 0.000 2.342 64 Q HA 0.570 4.910 4.340 0.000 0.000 0.267 64 Q C -0.253 175.740 176.000 -0.011 0.000 1.038 64 Q CA -0.498 55.298 55.803 -0.011 0.000 0.832 64 Q CB 1.704 30.433 28.738 -0.015 0.000 1.323 64 Q HN 0.247 nan 8.270 nan 0.000 0.448 65 S N 1.458 117.150 115.700 -0.013 0.000 2.533 65 S HA 0.301 4.771 4.470 0.000 0.000 0.282 65 S C -0.000 174.587 174.600 -0.021 0.000 1.304 65 S CA -0.622 57.571 58.200 -0.013 0.000 1.063 65 S CB 0.256 63.447 63.200 -0.014 0.000 0.881 65 S HN 0.448 nan 8.310 nan 0.000 0.493 66 V N 0.892 120.797 119.914 -0.015 0.000 3.040 66 V HA 0.826 4.946 4.120 0.000 0.000 0.312 66 V C -0.550 175.537 176.094 -0.011 0.000 1.115 66 V CA -0.932 61.352 62.300 -0.027 0.000 0.998 66 V CB 1.777 33.584 31.823 -0.026 0.000 1.042 66 V HN 0.489 nan 8.190 nan 0.000 0.433 67 V N 2.180 122.079 119.914 -0.025 0.000 2.483 67 V HA 0.662 4.782 4.120 0.000 0.000 0.295 67 V C -0.286 175.821 176.094 0.022 0.000 1.035 67 V CA -0.457 61.844 62.300 0.002 0.000 0.896 67 V CB 1.749 33.560 31.823 -0.019 0.000 0.986 67 V HN 0.810 nan 8.190 nan 0.000 0.447 68 V N 3.441 123.397 119.914 0.068 0.000 2.487 68 V HA 0.545 4.665 4.120 0.000 0.000 0.298 68 V C -0.446 175.714 176.094 0.110 0.000 1.028 68 V CA -0.459 61.882 62.300 0.068 0.000 0.860 68 V CB 1.602 33.451 31.823 0.042 0.000 0.991 68 V HN 1.011 nan 8.190 nan 0.000 0.427 69 C N 4.972 124.337 119.300 0.109 0.000 2.551 69 C HA 0.693 5.153 4.460 0.000 0.000 0.332 69 C C 0.462 175.545 174.990 0.155 0.000 1.139 69 C CA -0.394 58.712 59.018 0.146 0.000 1.328 69 C CB 0.986 28.811 27.740 0.142 0.000 1.903 69 C HN 1.048 nan 8.230 nan 0.000 0.459 70 S N 3.431 119.233 115.700 0.170 0.000 2.580 70 S HA 0.399 4.869 4.470 0.000 0.000 0.274 70 S C 0.911 175.637 174.600 0.210 0.000 1.329 70 S CA 0.372 58.656 58.200 0.140 0.000 1.036 70 S CB 1.316 64.570 63.200 0.091 0.000 0.919 70 S HN 1.057 nan 8.310 nan 0.000 0.515 71 T N -1.462 113.176 114.554 0.140 0.000 2.990 71 T HA 0.533 4.883 4.350 0.000 0.000 0.250 71 T C 1.179 175.906 174.700 0.045 0.000 1.041 71 T CA 0.295 62.501 62.100 0.177 0.000 1.010 71 T CB -0.810 68.126 68.868 0.113 0.000 1.003 71 T HN 1.867 nan 8.240 nan 0.000 0.499 72 G N 1.552 110.327 108.800 -0.042 0.000 2.741 72 G HA2 -0.126 3.834 3.960 0.000 0.000 0.222 72 G HA3 -0.126 3.834 3.960 0.000 0.000 0.222 72 G C -0.643 174.233 174.900 -0.040 0.000 1.364 72 G CA -0.440 44.603 45.100 -0.095 0.000 0.866 72 G HN 0.616 nan 8.290 nan 0.000 0.555 73 I N 2.160 122.703 120.570 -0.045 0.000 2.365 73 I HA 0.551 4.721 4.170 0.000 0.000 0.291 73 I C 1.035 177.146 176.117 -0.010 0.000 1.004 73 I CA 0.799 62.087 61.300 -0.021 0.000 1.311 73 I CB 0.735 38.718 38.000 -0.028 0.000 1.401 73 I HN 2.038 nan 8.210 nan 0.000 0.491 74 G N 3.865 112.668 108.800 0.004 0.000 2.663 74 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 74 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 74 G C 0.539 175.443 174.900 0.007 0.000 1.246 74 G CA -0.431 44.673 45.100 0.007 0.000 0.795 74 G HN 0.917 nan 8.290 nan 0.000 0.627 75 G N 0.151 108.955 108.800 0.005 0.000 2.422 75 G HA2 0.101 4.061 3.960 0.000 0.000 0.218 75 G HA3 0.101 4.061 3.960 0.000 0.000 0.218 75 G C 0.089 174.990 174.900 0.003 0.000 1.146 75 G CA 2.062 47.164 45.100 0.003 0.000 0.769 75 G HN 0.672 nan 8.290 nan 0.000 0.547 76 P HA -0.082 nan 4.420 nan 0.000 0.215 76 P C 2.417 179.729 177.300 0.020 0.000 1.157 76 P CA 2.157 65.248 63.100 -0.015 0.000 0.863 76 P CB -0.146 31.538 31.700 -0.026 0.000 0.787 77 S N -1.925 113.795 115.700 0.034 0.000 2.387 77 S HA -0.099 4.371 4.470 0.000 0.000 0.226 77 S C 1.926 176.626 174.600 0.166 0.000 1.026 77 S CA 1.641 59.900 58.200 0.099 0.000 0.972 77 S CB -1.960 61.245 63.200 0.008 0.000 0.814 77 S HN 0.077 nan 8.310 nan 0.000 0.477 78 T N 3.166 117.771 114.554 0.084 0.000 2.720 78 T HA -0.121 4.229 4.350 0.000 0.000 0.268 78 T C 2.340 177.042 174.700 0.002 0.000 1.037 78 T CA 1.820 63.955 62.100 0.058 0.000 1.144 78 T CB -0.729 68.145 68.868 0.010 0.000 0.864 78 T HN 0.785 nan 8.240 nan 0.000 0.444 79 S N 1.473 117.174 115.700 0.003 0.000 2.382 79 S HA -0.036 4.434 4.470 0.000 0.000 0.228 79 S C 2.082 176.674 174.600 -0.014 0.000 1.027 79 S CA 0.774 58.970 58.200 -0.006 0.000 0.991 79 S CB -0.791 62.492 63.200 0.138 0.000 0.823 79 S HN 0.512 nan 8.310 nan 0.000 0.469 80 I N 2.324 122.881 120.570 -0.020 0.000 2.179 80 I HA -0.154 4.016 4.170 0.000 0.000 0.242 80 I C 3.116 179.132 176.117 -0.168 0.000 1.088 80 I CA 1.194 62.431 61.300 -0.105 0.000 1.357 80 I CB -0.742 37.114 38.000 -0.239 0.000 1.051 80 I HN 0.436 nan 8.210 nan 0.000 0.409 81 A N 0.550 123.268 122.820 -0.170 0.000 1.858 81 A HA -0.151 4.169 4.320 0.000 0.000 0.216 81 A C 2.437 179.979 177.584 -0.070 0.000 1.190 81 A CA 1.798 53.732 52.037 -0.172 0.000 0.617 81 A CB -1.027 17.977 19.000 0.007 0.000 0.827 81 A HN 0.223 nan 8.150 nan 0.000 0.443 82 V N 0.395 120.228 119.914 -0.136 0.000 2.287 82 V HA -0.277 3.843 4.120 0.000 0.000 0.248 82 V C 2.666 178.643 176.094 -0.195 0.000 1.053 82 V CA 2.565 64.664 62.300 -0.336 0.000 1.027 82 V CB -0.814 30.640 31.823 -0.613 0.000 0.646 82 V HN 0.782 nan 8.190 nan 0.000 0.447 83 E N 0.798 120.925 120.200 -0.121 0.000 2.077 83 E HA -0.234 4.116 4.350 0.000 0.000 0.193 83 E C 2.075 178.685 176.600 0.016 0.000 0.989 83 E CA 1.942 58.321 56.400 -0.035 0.000 0.800 83 E CB -0.300 29.413 29.700 0.022 0.000 0.746 83 E HN 0.695 nan 8.360 nan 0.000 0.452 84 E N -0.085 120.120 120.200 0.008 0.000 2.107 84 E HA -0.090 4.260 4.350 0.000 0.000 0.191 84 E C 2.303 178.935 176.600 0.054 0.000 0.982 84 E CA 0.974 57.390 56.400 0.027 0.000 0.809 84 E CB -0.131 29.569 29.700 -0.000 0.000 0.756 84 E HN 0.305 nan 8.360 nan 0.000 0.459 85 L N 0.873 122.154 121.223 0.096 0.000 2.046 85 L HA -0.162 4.178 4.340 0.000 0.000 0.208 85 L C 2.645 179.628 176.870 0.188 0.000 1.077 85 L CA 0.962 55.898 54.840 0.159 0.000 0.747 85 L CB -0.532 41.696 42.059 0.282 0.000 0.896 85 L HN 0.118 nan 8.230 nan 0.000 0.432 86 A N -0.212 122.759 122.820 0.251 0.000 1.892 86 A HA -0.292 4.028 4.320 0.000 0.000 0.218 86 A C 2.230 179.874 177.584 0.099 0.000 1.188 86 A CA 1.844 53.999 52.037 0.198 0.000 0.631 86 A CB -0.592 18.491 19.000 0.138 0.000 0.822 86 A HN 0.503 nan 8.150 nan 0.000 0.447 87 Q N -0.729 119.114 119.800 0.073 0.000 2.234 87 Q HA -0.036 4.304 4.340 0.000 0.000 0.206 87 Q C 1.294 177.318 176.000 0.039 0.000 0.980 87 Q CA 0.978 56.810 55.803 0.049 0.000 0.869 87 Q CB -0.249 28.515 28.738 0.043 0.000 0.912 87 Q HN 0.664 nan 8.270 nan 0.000 0.436 88 L N -0.876 120.372 121.223 0.042 0.000 2.629 88 L HA 0.198 4.538 4.340 0.000 0.000 0.230 88 L C 0.949 177.828 176.870 0.015 0.000 1.151 88 L CA 0.335 55.189 54.840 0.024 0.000 0.924 88 L CB 0.107 42.176 42.059 0.018 0.000 1.137 88 L HN 0.403 nan 8.230 nan 0.000 0.457 89 G N -0.244 108.571 108.800 0.025 0.000 2.176 89 G HA2 -0.245 3.715 3.960 0.000 0.000 0.232 89 G HA3 -0.245 3.715 3.960 0.000 0.000 0.232 89 G C 0.280 175.172 174.900 -0.012 0.000 0.986 89 G CA -0.072 45.033 45.100 0.009 0.000 0.643 89 G HN 0.087 nan 8.290 nan 0.000 0.522 90 V N 1.575 121.476 119.914 -0.021 0.000 2.572 90 V HA 0.437 4.557 4.120 0.000 0.000 0.291 90 V C 1.394 177.433 176.094 -0.091 0.000 1.039 90 V CA 0.208 62.422 62.300 -0.145 0.000 1.055 90 V CB 1.393 33.048 31.823 -0.279 0.000 0.969 90 V HN 0.323 nan 8.190 nan 0.000 0.482 91 R N 1.676 122.080 120.500 -0.160 0.000 2.469 91 R HA 0.235 4.575 4.340 0.000 0.000 0.250 91 R C 0.105 176.392 176.300 -0.022 0.000 0.909 91 R CA 0.102 56.200 56.100 -0.003 0.000 1.050 91 R CB 0.901 31.205 30.300 0.006 0.000 1.256 91 R HN 0.673 nan 8.270 nan 0.000 0.550 92 T N 0.944 115.328 114.554 -0.284 0.000 2.861 92 T HA 0.627 4.977 4.350 0.000 0.000 0.287 92 T C -1.102 173.341 174.700 -0.428 0.000 1.003 92 T CA -0.268 61.733 62.100 -0.164 0.000 0.977 92 T CB 1.488 70.293 68.868 -0.105 0.000 0.996 92 T HN -0.166 nan 8.240 nan 0.000 0.448 93 F N 2.362 122.305 119.950 -0.011 0.000 2.536 93 F HA 0.576 5.103 4.527 0.000 0.000 0.322 93 F C -0.820 174.973 175.800 -0.012 0.000 1.144 93 F CA -0.960 57.032 58.000 -0.012 0.000 0.924 93 F CB 1.439 40.427 39.000 -0.021 0.000 1.181 93 F HN 0.234 nan 8.300 nan 0.000 0.438 94 L N 4.066 125.356 121.223 0.111 0.000 2.318 94 L HA 0.504 4.844 4.340 0.000 0.000 0.277 94 L C -0.099 176.812 176.870 0.069 0.000 1.008 94 L CA -0.537 54.342 54.840 0.065 0.000 0.846 94 L CB 1.197 43.267 42.059 0.019 0.000 1.220 94 L HN 0.424 nan 8.230 nan 0.000 0.423 95 R N 2.832 123.371 120.500 0.065 0.000 2.340 95 R HA 0.631 4.971 4.340 0.000 0.000 0.300 95 R C -1.212 175.105 176.300 0.028 0.000 1.069 95 R CA -0.138 55.992 56.100 0.050 0.000 0.984 95 R CB 1.194 31.518 30.300 0.039 0.000 1.003 95 R HN 0.357 nan 8.270 nan 0.000 0.459 96 V N 4.530 124.458 119.914 0.025 0.000 2.656 96 V HA 0.956 5.076 4.120 0.000 0.000 0.307 96 V C -0.416 175.686 176.094 0.013 0.000 1.051 96 V CA 0.277 62.585 62.300 0.013 0.000 0.893 96 V CB 1.613 33.440 31.823 0.007 0.000 0.999 96 V HN 0.972 nan 8.190 nan 0.000 0.426 97 G N 3.342 112.148 108.800 0.010 0.000 2.682 97 G HA2 0.669 4.629 3.960 0.000 0.000 0.303 97 G HA3 0.669 4.629 3.960 0.000 0.000 0.303 97 G C -0.589 174.318 174.900 0.012 0.000 1.341 97 G CA 0.085 45.193 45.100 0.013 0.000 0.784 97 G HN 1.117 nan 8.290 nan 0.000 0.497 98 T N -2.709 111.857 114.554 0.020 0.000 2.945 98 T HA 0.782 5.132 4.350 0.000 0.000 0.286 98 T C -0.281 174.442 174.700 0.038 0.000 1.025 98 T CA -0.396 61.719 62.100 0.025 0.000 1.039 98 T CB 2.099 70.984 68.868 0.028 0.000 1.068 98 T HN 1.086 nan 8.240 nan 0.000 0.497 99 T N -0.585 113.991 114.554 0.036 0.000 2.802 99 T HA 0.647 4.997 4.350 0.000 0.000 0.311 99 T C -0.744 173.977 174.700 0.035 0.000 1.405 99 T CA -0.413 61.710 62.100 0.039 0.000 1.016 99 T CB 1.328 70.208 68.868 0.021 0.000 1.352 99 T HN 1.178 nan 8.240 nan 0.000 0.498 100 G N 1.503 110.327 108.800 0.041 0.000 2.384 100 G HA2 0.654 4.614 3.960 0.000 0.000 0.316 100 G HA3 0.654 4.614 3.960 0.000 0.000 0.316 100 G C -0.028 174.889 174.900 0.027 0.000 1.160 100 G CA -0.170 44.950 45.100 0.034 0.000 0.936 100 G HN 0.965 nan 8.290 nan 0.000 0.455 101 A N 2.267 125.079 122.820 -0.013 0.000 2.371 101 A HA 0.576 4.896 4.320 0.000 0.000 0.257 101 A C 1.093 178.652 177.584 -0.043 0.000 1.089 101 A CA -0.424 51.574 52.037 -0.065 0.000 0.794 101 A CB 0.292 19.225 19.000 -0.111 0.000 1.029 101 A HN 1.269 nan 8.150 nan 0.000 0.488 102 I N -2.213 118.312 120.570 -0.074 0.000 4.240 102 I HA 0.229 4.399 4.170 0.000 0.000 0.331 102 I C -0.171 175.925 176.117 -0.036 0.000 1.381 102 I CA -0.331 60.954 61.300 -0.025 0.000 1.136 102 I CB 0.170 38.164 38.000 -0.010 0.000 1.137 102 I HN 0.346 nan 8.210 nan 0.000 0.411 103 Q N 2.256 121.997 119.800 -0.098 0.000 2.241 103 Q HA 0.358 4.698 4.340 0.000 0.000 0.254 103 Q C -1.923 174.019 176.000 -0.096 0.000 0.917 103 Q CA -1.887 53.869 55.803 -0.078 0.000 0.919 103 Q CB 1.663 30.319 28.738 -0.137 0.000 1.237 103 Q HN 0.012 nan 8.270 nan 0.000 0.434 104 P HA -0.130 nan 4.420 nan 0.000 0.223 104 P C 0.788 178.102 177.300 0.024 0.000 1.151 104 P CA 1.235 64.348 63.100 0.022 0.000 0.787 104 P CB 0.136 31.872 31.700 0.060 0.000 0.788 105 H N -2.092 116.951 119.070 -0.044 0.000 2.548 105 H HA 0.146 4.702 4.556 0.000 0.000 0.265 105 H C -0.095 175.201 175.328 -0.052 0.000 0.969 105 H CA 0.184 56.215 56.048 -0.029 0.000 1.155 105 H CB -0.489 29.267 29.762 -0.012 0.000 1.394 105 H HN -0.104 nan 8.280 nan 0.000 0.570 106 V N 3.751 123.337 119.914 -0.546 0.000 2.334 106 V HA 0.097 4.217 4.120 0.000 0.000 0.267 106 V C -0.019 175.981 176.094 -0.156 0.000 1.040 106 V CA -0.804 61.216 62.300 -0.466 0.000 0.866 106 V CB 0.709 32.134 31.823 -0.664 0.000 1.019 106 V HN 0.332 nan 8.190 nan 0.000 0.468 107 N N 2.796 121.482 118.700 -0.024 0.000 2.515 107 N HA 0.367 5.107 4.740 0.000 0.000 0.279 107 N C -0.067 175.447 175.510 0.006 0.000 1.164 107 N CA -0.482 52.569 53.050 0.001 0.000 0.982 107 N CB 1.892 40.397 38.487 0.029 0.000 1.170 107 N HN 0.353 nan 8.380 nan 0.000 0.474 108 V N 0.817 120.733 119.914 0.004 0.000 2.814 108 V HA 0.112 4.232 4.120 0.000 0.000 0.307 108 V C 1.640 177.739 176.094 0.010 0.000 1.089 108 V CA 1.477 63.781 62.300 0.006 0.000 1.212 108 V CB 0.117 31.944 31.823 0.006 0.000 0.912 108 V HN 1.052 nan 8.190 nan 0.000 0.497 109 G N 3.101 111.905 108.800 0.007 0.000 2.253 109 G HA2 -0.217 3.743 3.960 0.000 0.000 0.251 109 G HA3 -0.217 3.743 3.960 0.000 0.000 0.251 109 G C 0.059 174.967 174.900 0.012 0.000 0.998 109 G CA 0.223 45.326 45.100 0.004 0.000 0.621 109 G HN 0.704 nan 8.290 nan 0.000 0.524 113 V N 4.202 124.121 119.914 0.009 0.000 2.370 113 V HA 0.358 4.478 4.120 0.000 0.000 0.283 113 V C 0.319 176.405 176.094 -0.013 0.000 1.023 113 V CA -0.415 61.877 62.300 -0.012 0.000 0.857 113 V CB 1.753 33.557 31.823 -0.031 0.000 0.985 113 V HN 0.722 nan 8.190 nan 0.000 0.443 114 T N 3.728 118.271 114.554 -0.018 0.000 2.814 114 T HA 0.157 4.507 4.350 0.000 0.000 0.297 114 T C 1.261 175.950 174.700 -0.018 0.000 0.956 114 T CA 0.408 62.495 62.100 -0.021 0.000 1.123 114 T CB 0.856 69.710 68.868 -0.023 0.000 0.902 114 T HN 0.985 nan 8.240 nan 0.000 0.528 115 T N 0.308 114.853 114.554 -0.014 0.000 3.044 115 T HA 0.459 4.809 4.350 0.000 0.000 0.250 115 T C 0.832 175.533 174.700 0.002 0.000 1.081 115 T CA 0.015 62.114 62.100 -0.001 0.000 1.040 115 T CB 0.374 69.248 68.868 0.011 0.000 0.962 115 T HN 0.764 nan 8.240 nan 0.000 0.506 116 G N -0.144 108.646 108.800 -0.016 0.000 2.596 116 G HA2 0.483 4.443 3.960 0.000 0.000 0.296 116 G HA3 0.483 4.443 3.960 0.000 0.000 0.296 116 G C -1.569 173.301 174.900 -0.049 0.000 1.513 116 G CA -0.768 44.319 45.100 -0.022 0.000 0.851 116 G HN 0.169 nan 8.290 nan 0.000 0.548 117 S N -0.397 115.274 115.700 -0.048 0.000 2.500 117 S HA 0.607 5.077 4.470 0.000 0.000 0.301 117 S C 0.227 174.764 174.600 -0.105 0.000 1.092 117 S CA -0.664 57.487 58.200 -0.082 0.000 1.030 117 S CB 1.894 65.063 63.200 -0.052 0.000 1.031 117 S HN 0.826 nan 8.310 nan 0.000 0.483 118 V N 3.598 123.391 119.914 -0.202 0.000 2.485 118 V HA 0.115 4.235 4.120 0.000 0.000 0.287 118 V C 0.708 176.726 176.094 -0.127 0.000 1.022 118 V CA 0.073 62.224 62.300 -0.248 0.000 1.067 118 V CB -0.378 31.090 31.823 -0.591 0.000 0.967 118 V HN 0.724 nan 8.190 nan 0.000 0.479 119 R N 5.356 125.832 120.500 -0.039 0.000 3.266 119 R HA 0.309 4.649 4.340 0.000 0.000 0.224 119 R C 0.056 176.403 176.300 0.078 0.000 1.525 119 R CA -0.172 55.947 56.100 0.031 0.000 1.364 119 R CB -0.028 30.310 30.300 0.064 0.000 1.276 119 R HN 0.675 nan 8.270 nan 0.000 0.660 120 L N 1.847 123.128 121.223 0.097 0.000 2.805 120 L HA 0.073 4.413 4.340 0.000 0.000 0.237 120 L C 0.489 177.465 176.870 0.176 0.000 1.252 120 L CA -0.112 54.859 54.840 0.218 0.000 1.064 120 L CB -0.820 41.428 42.059 0.315 0.000 1.361 120 L HN 0.504 nan 8.230 nan 0.000 0.474 121 D N -1.306 119.166 120.400 0.120 0.000 2.616 121 D HA 0.337 4.977 4.640 0.000 0.000 0.260 121 D C 0.756 177.114 176.300 0.098 0.000 1.158 121 D CA -0.178 53.876 54.000 0.091 0.000 1.085 121 D CB 1.724 42.560 40.800 0.060 0.000 1.222 121 D HN -0.080 nan 8.370 nan 0.000 0.626 122 G N -1.516 107.324 108.800 0.067 0.000 2.659 122 G HA2 0.273 4.233 3.960 0.000 0.000 0.197 122 G HA3 0.273 4.233 3.960 0.000 0.000 0.197 122 G C 1.230 176.149 174.900 0.031 0.000 1.099 122 G CA 0.625 45.770 45.100 0.075 0.000 0.759 122 G HN 0.613 nan 8.290 nan 0.000 0.715 123 A N 1.831 124.613 122.820 -0.063 0.000 1.969 123 A HA 0.018 4.338 4.320 0.000 0.000 0.218 123 A C 2.655 180.302 177.584 0.105 0.000 1.169 123 A CA 2.405 54.343 52.037 -0.166 0.000 0.635 123 A CB -0.672 18.275 19.000 -0.089 0.000 0.810 123 A HN 0.810 nan 8.150 nan 0.000 0.445 124 S N 0.403 116.194 115.700 0.151 0.000 2.387 124 S HA -0.157 4.313 4.470 0.000 0.000 0.230 124 S C 1.701 176.437 174.600 0.228 0.000 1.035 124 S CA 1.570 59.898 58.200 0.214 0.000 1.014 124 S CB -0.821 62.459 63.200 0.133 0.000 0.836 124 S HN 0.467 nan 8.310 nan 0.000 0.466 125 L N 0.762 122.103 121.223 0.196 0.000 2.456 125 L HA -0.005 4.335 4.340 0.000 0.000 0.224 125 L C 2.222 179.164 176.870 0.121 0.000 1.148 125 L CA 1.030 55.968 54.840 0.163 0.000 0.825 125 L CB -0.693 41.459 42.059 0.155 0.000 0.937 125 L HN 0.516 nan 8.230 nan 0.000 0.450 126 H N -1.906 117.083 119.070 -0.134 0.000 2.539 126 H HA 0.054 4.610 4.556 0.000 0.000 0.267 126 H C 1.185 176.089 175.328 -0.708 0.000 0.982 126 H CA 0.443 56.251 56.048 -0.400 0.000 1.146 126 H CB 0.466 29.927 29.762 -0.502 0.000 1.382 126 H HN 0.354 nan 8.280 nan 0.000 0.577 127 F N -0.258 119.711 119.950 0.031 0.000 2.747 127 F HA 0.444 4.971 4.527 0.000 0.000 0.305 127 F C 0.801 176.512 175.800 -0.149 0.000 1.065 127 F CA -0.045 57.913 58.000 -0.070 0.000 1.230 127 F CB 1.113 40.053 39.000 -0.100 0.000 1.027 127 F HN -0.033 nan 8.300 nan 0.000 0.607 128 A N 0.338 123.174 122.820 0.026 0.000 2.594 128 A HA 0.614 4.934 4.320 0.000 0.000 0.296 128 A C -2.701 174.902 177.584 0.031 0.000 1.061 128 A CA -1.288 50.707 52.037 -0.070 0.000 0.689 128 A CB 0.441 19.216 19.000 -0.375 0.000 1.280 128 A HN -0.173 nan 8.150 nan 0.000 0.406 132 F N 4.953 124.922 119.950 0.031 0.000 2.484 132 F HA 0.326 4.853 4.527 0.000 0.000 0.360 132 F C -2.039 173.776 175.800 0.025 0.000 1.101 132 F CA -2.114 55.904 58.000 0.030 0.000 1.251 132 F CB 0.694 39.717 39.000 0.039 0.000 1.132 132 F HN -0.213 nan 8.300 nan 0.000 0.570 133 P HA 0.196 nan 4.420 nan 0.000 0.281 133 P C -1.397 175.944 177.300 0.068 0.000 1.252 133 P CA -0.438 62.591 63.100 -0.118 0.000 0.778 133 P CB 1.248 32.805 31.700 -0.239 0.000 0.895 134 A N 4.190 127.071 122.820 0.102 0.000 2.915 134 A HA 0.442 4.762 4.320 0.000 0.000 0.292 134 A C 0.472 178.089 177.584 0.055 0.000 1.632 134 A CA -0.362 51.742 52.037 0.112 0.000 1.337 134 A CB -0.948 18.094 19.000 0.071 0.000 1.111 134 A HN 0.450 nan 8.150 nan 0.000 0.569 135 V N 0.109 120.064 119.914 0.067 0.000 2.769 135 V HA 0.781 4.901 4.120 0.000 0.000 0.312 135 V C -2.642 173.487 176.094 0.059 0.000 1.061 135 V CA -2.496 59.829 62.300 0.042 0.000 0.931 135 V CB 1.805 33.639 31.823 0.018 0.000 1.010 135 V HN 0.530 nan 8.190 nan 0.000 0.433 136 P HA 0.169 nan 4.420 nan 0.000 0.276 136 P C -0.579 176.767 177.300 0.076 0.000 1.252 136 P CA -0.125 63.004 63.100 0.049 0.000 0.802 136 P CB 0.701 32.413 31.700 0.021 0.000 1.035 137 D N 0.572 121.017 120.400 0.075 0.000 2.424 137 D HA -0.053 4.587 4.640 0.000 0.000 0.244 137 D C 0.597 176.962 176.300 0.108 0.000 1.134 137 D CA -0.199 53.862 54.000 0.101 0.000 0.881 137 D CB 0.371 41.222 40.800 0.085 0.000 1.191 137 D HN 0.183 nan 8.370 nan 0.000 0.445 138 F N 3.655 123.613 119.950 0.013 0.000 2.134 138 F HA -0.188 4.340 4.527 0.000 0.000 0.299 138 F C 1.819 177.623 175.800 0.007 0.000 1.097 138 F CA 1.337 59.342 58.000 0.007 0.000 1.264 138 F CB 0.161 39.163 39.000 0.004 0.000 1.001 138 F HN 0.408 nan 8.300 nan 0.000 0.479 139 D N -0.113 120.352 120.400 0.108 0.000 2.117 139 D HA -0.163 4.477 4.640 0.000 0.000 0.197 139 D C 2.535 178.799 176.300 -0.060 0.000 0.987 139 D CA 1.679 55.691 54.000 0.021 0.000 0.829 139 D CB -0.598 40.240 40.800 0.064 0.000 0.961 139 D HN 0.222 nan 8.370 nan 0.000 0.460 140 V N 1.585 121.480 119.914 -0.033 0.000 2.295 140 V HA -0.221 3.899 4.120 0.000 0.000 0.246 140 V C 2.596 178.638 176.094 -0.087 0.000 1.049 140 V CA 1.807 64.083 62.300 -0.039 0.000 1.024 140 V CB -0.871 30.951 31.823 -0.002 0.000 0.648 140 V HN 0.172 nan 8.190 nan 0.000 0.447 141 A N -0.223 122.518 122.820 -0.130 0.000 1.940 141 A HA -0.237 4.083 4.320 0.000 0.000 0.219 141 A C 2.395 179.843 177.584 -0.227 0.000 1.176 141 A CA 2.558 54.494 52.037 -0.168 0.000 0.631 141 A CB -1.007 17.874 19.000 -0.199 0.000 0.814 141 A HN 0.510 nan 8.150 nan 0.000 0.446 142 T N 0.483 114.834 114.554 -0.339 0.000 2.708 142 T HA 0.150 4.500 4.350 0.000 0.000 0.266 142 T C 1.373 175.982 174.700 -0.152 0.000 1.037 142 T CA 0.982 62.903 62.100 -0.299 0.000 1.146 142 T CB -0.576 68.083 68.868 -0.349 0.000 0.865 142 T HN 0.682 nan 8.240 nan 0.000 0.435 146 A N 1.789 124.573 122.820 -0.059 0.000 1.883 146 A HA -0.038 4.282 4.320 0.000 0.000 0.217 146 A C 2.259 179.820 177.584 -0.038 0.000 1.186 146 A CA 2.496 54.506 52.037 -0.045 0.000 0.624 146 A CB -0.851 18.124 19.000 -0.041 0.000 0.822 146 A HN 0.497 nan 8.150 nan 0.000 0.444 147 A N -0.247 122.550 122.820 -0.038 0.000 1.902 147 A HA 0.127 4.447 4.320 0.000 0.000 0.217 147 A C 2.529 180.094 177.584 -0.032 0.000 1.181 147 A CA 2.297 54.315 52.037 -0.031 0.000 0.623 147 A CB -1.087 17.895 19.000 -0.029 0.000 0.818 147 A HN 1.131 nan 8.150 nan 0.000 0.443 148 A N -0.807 121.991 122.820 -0.037 0.000 1.902 148 A HA -0.232 4.088 4.320 0.000 0.000 0.217 148 A C 2.142 179.702 177.584 -0.041 0.000 1.181 148 A CA 1.744 53.758 52.037 -0.038 0.000 0.623 148 A CB -0.596 18.378 19.000 -0.043 0.000 0.818 148 A HN 0.661 nan 8.150 nan 0.000 0.443 149 Q N -0.686 119.087 119.800 -0.044 0.000 2.079 149 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 149 Q C 1.841 177.821 176.000 -0.033 0.000 0.974 149 Q CA 1.599 57.377 55.803 -0.043 0.000 0.840 149 Q CB -0.180 28.533 28.738 -0.042 0.000 0.898 149 Q HN 0.769 nan 8.270 nan 0.000 0.430 150 E N 0.271 120.454 120.200 -0.029 0.000 2.409 150 E HA -0.113 4.237 4.350 0.000 0.000 0.198 150 E C 1.745 178.332 176.600 -0.021 0.000 1.024 150 E CA 1.003 57.389 56.400 -0.023 0.000 0.861 150 E CB 0.087 29.775 29.700 -0.021 0.000 0.788 150 E HN 0.261 nan 8.360 nan 0.000 0.521 151 S N -1.174 114.512 115.700 -0.024 0.000 2.593 151 S HA 0.165 4.635 4.470 0.000 0.000 0.217 151 S C 1.626 176.213 174.600 -0.021 0.000 0.966 151 S CA 0.347 58.534 58.200 -0.021 0.000 0.914 151 S CB 0.492 63.679 63.200 -0.022 0.000 0.776 151 S HN 0.346 nan 8.310 nan 0.000 0.523 152 G N 0.696 109.482 108.800 -0.023 0.000 2.217 152 G HA2 -0.147 3.813 3.960 0.000 0.000 0.246 152 G HA3 -0.147 3.813 3.960 0.000 0.000 0.246 152 G C 0.350 175.234 174.900 -0.027 0.000 0.990 152 G CA -0.047 45.040 45.100 -0.022 0.000 0.627 152 G HN 1.295 nan 8.290 nan 0.000 0.522 153 A N 0.297 123.098 122.820 -0.031 0.000 2.366 153 A HA 0.644 4.964 4.320 0.000 0.000 0.249 153 A C 0.800 178.349 177.584 -0.058 0.000 1.084 153 A CA 1.129 53.144 52.037 -0.036 0.000 0.794 153 A CB 0.246 19.226 19.000 -0.033 0.000 1.034 153 A HN 0.805 nan 8.150 nan 0.000 0.491 154 T N 1.400 115.914 114.554 -0.067 0.000 2.814 154 T HA 0.448 4.798 4.350 0.000 0.000 0.297 154 T C -0.132 174.433 174.700 -0.225 0.000 0.956 154 T CA -0.013 62.007 62.100 -0.133 0.000 1.123 154 T CB 0.257 69.069 68.868 -0.093 0.000 0.902 154 T HN 0.466 nan 8.240 nan 0.000 0.528 155 V N 5.106 124.832 119.914 -0.314 0.000 2.540 155 V HA 0.464 4.584 4.120 0.000 0.000 0.302 155 V C -0.177 175.663 176.094 -0.423 0.000 1.035 155 V CA -1.007 61.127 62.300 -0.277 0.000 0.873 155 V CB 1.490 33.231 31.823 -0.137 0.000 0.992 155 V HN 0.859 nan 8.190 nan 0.000 0.428 159 V N 0.710 120.600 119.914 -0.041 0.000 2.583 159 V HA 0.583 4.703 4.120 0.000 0.000 0.287 159 V C 0.312 176.330 176.094 -0.127 0.000 1.051 159 V CA 0.022 62.274 62.300 -0.079 0.000 1.010 159 V CB 1.317 33.090 31.823 -0.084 0.000 0.988 159 V HN 0.740 nan 8.190 nan 0.000 0.478 160 T N 3.874 118.341 114.554 -0.146 0.000 2.829 160 T HA 0.636 4.986 4.350 0.000 0.000 0.280 160 T C -0.050 174.493 174.700 -0.263 0.000 0.999 160 T CA -0.280 61.711 62.100 -0.183 0.000 0.983 160 T CB 1.589 70.393 68.868 -0.106 0.000 0.968 160 T HN 0.896 nan 8.240 nan 0.000 0.446 161 A N 2.356 124.941 122.820 -0.391 0.000 2.276 161 A HA 0.609 4.929 4.320 0.000 0.000 0.300 161 A C 0.378 177.907 177.584 -0.092 0.000 1.235 161 A CA -0.445 51.327 52.037 -0.441 0.000 0.867 161 A CB 0.368 18.836 19.000 -0.887 0.000 1.137 161 A HN 0.632 nan 8.150 nan 0.000 0.527 162 S N 2.131 117.799 115.700 -0.054 0.000 2.520 162 S HA 0.509 4.979 4.470 0.000 0.000 0.324 162 S C -0.097 174.536 174.600 0.054 0.000 1.069 162 S CA -0.325 57.887 58.200 0.019 0.000 1.121 162 S CB 0.272 63.467 63.200 -0.008 0.000 0.971 162 S HN 0.976 nan 8.310 nan 0.000 0.463 163 S N 3.206 118.944 115.700 0.062 0.000 2.509 163 S HA 0.376 4.846 4.470 0.000 0.000 0.297 163 S C 0.399 174.990 174.600 -0.015 0.000 1.118 163 S CA -0.602 57.603 58.200 0.009 0.000 1.074 163 S CB 1.205 64.335 63.200 -0.115 0.000 1.038 163 S HN 0.675 nan 8.310 nan 0.000 0.498 164 D N 1.855 122.250 120.400 -0.007 0.000 2.363 164 D HA 0.119 4.759 4.640 0.000 0.000 0.220 164 D C 0.723 177.012 176.300 -0.018 0.000 0.994 164 D CA 0.822 54.824 54.000 0.002 0.000 0.890 164 D CB 0.188 41.008 40.800 0.032 0.000 0.906 164 D HN 0.718 nan 8.370 nan 0.000 0.530 165 T N -4.163 110.344 114.554 -0.079 0.000 2.906 165 T HA 0.312 4.662 4.350 0.000 0.000 0.295 165 T C 0.361 174.998 174.700 -0.106 0.000 1.075 165 T CA -0.882 61.185 62.100 -0.055 0.000 1.005 165 T CB 1.195 70.023 68.868 -0.067 0.000 1.136 165 T HN -0.116 nan 8.240 nan 0.000 0.498 166 F N -0.285 119.529 119.950 -0.227 0.000 2.530 166 F HA 0.268 4.795 4.527 0.000 0.000 0.292 166 F C 0.959 176.398 175.800 -0.601 0.000 1.109 166 F CA 0.380 58.122 58.000 -0.431 0.000 1.450 166 F CB 0.032 38.721 39.000 -0.519 0.000 1.114 166 F HN 0.678 nan 8.300 nan 0.000 0.560 167 Y N 0.984 121.258 120.300 -0.043 0.000 2.380 167 Y HA 0.135 4.685 4.550 0.000 0.000 0.255 167 Y C -0.451 175.276 175.900 -0.288 0.000 1.051 167 Y CA 0.484 58.513 58.100 -0.118 0.000 1.097 167 Y CB -1.899 36.565 38.460 0.008 0.000 1.034 167 Y HN -0.226 nan 8.280 nan 0.000 0.479 168 P HA -0.076 nan 4.420 nan 0.000 0.219 168 P C 1.394 178.408 177.300 -0.477 0.000 1.150 168 P CA 2.087 65.042 63.100 -0.242 0.000 0.814 168 P CB -0.226 31.396 31.700 -0.130 0.000 0.787 169 G N -0.149 108.258 108.800 -0.655 0.000 2.598 169 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 169 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 169 G C 1.282 175.695 174.900 -0.812 0.000 1.131 169 G CA 0.225 44.645 45.100 -1.133 0.000 0.785 169 G HN 0.370 nan 8.290 nan 0.000 0.539 170 Q N -0.623 118.689 119.800 -0.814 0.000 2.172 170 Q HA 0.204 4.544 4.340 0.000 0.000 0.217 170 Q C -0.025 175.612 176.000 -0.605 0.000 0.832 170 Q CA -0.295 54.754 55.803 -1.256 0.000 1.010 170 Q CB 0.585 28.455 28.738 -1.446 0.000 1.133 170 Q HN 0.570 nan 8.270 nan 0.000 0.489 171 E N 1.757 121.737 120.200 -0.366 0.000 2.269 171 E HA -0.230 4.120 4.350 0.000 0.000 0.223 171 E C -0.921 175.542 176.600 -0.229 0.000 1.244 171 E CA 0.149 56.412 56.400 -0.227 0.000 0.713 171 E CB -0.330 29.389 29.700 0.032 0.000 1.178 171 E HN 0.331 nan 8.360 nan 0.000 0.370 172 R N 0.225 120.560 120.500 -0.275 0.000 2.265 172 R HA 0.180 4.520 4.340 0.000 0.000 0.314 172 R C 0.256 176.446 176.300 -0.183 0.000 1.053 172 R CA -0.139 55.896 56.100 -0.109 0.000 0.931 172 R CB 0.469 30.765 30.300 -0.006 0.000 1.024 172 R HN 0.218 nan 8.270 nan 0.000 0.457 173 Y N -0.279 120.051 120.300 0.051 0.000 2.458 173 Y HA 0.081 4.631 4.550 0.000 0.000 0.254 173 Y C 0.254 176.181 175.900 0.046 0.000 1.120 173 Y CA -0.127 57.998 58.100 0.041 0.000 1.282 173 Y CB 0.626 39.100 38.460 0.023 0.000 1.109 173 Y HN 0.450 nan 8.280 nan 0.000 0.526 174 D N 1.471 121.985 120.400 0.191 0.000 2.608 174 D HA 0.105 4.746 4.640 0.000 0.000 0.224 174 D C 0.360 176.725 176.300 0.108 0.000 1.123 174 D CA 0.339 54.425 54.000 0.143 0.000 1.030 174 D CB -0.130 40.755 40.800 0.141 0.000 1.093 174 D HN 0.270 nan 8.370 nan 0.000 0.497 175 T N -3.533 111.056 114.554 0.058 0.000 2.716 175 T HA 0.272 4.622 4.350 0.000 0.000 0.286 175 T C 0.985 175.702 174.700 0.029 0.000 1.052 175 T CA -0.908 61.185 62.100 -0.011 0.000 1.024 175 T CB 0.508 69.337 68.868 -0.064 0.000 1.349 175 T HN 0.041 nan 8.240 nan 0.000 0.525 176 F N 1.537 121.419 119.950 -0.113 0.000 2.069 176 F HA -0.116 4.411 4.527 0.000 0.000 0.298 176 F C 2.531 178.309 175.800 -0.037 0.000 1.113 176 F CA 2.467 60.423 58.000 -0.073 0.000 1.214 176 F CB -0.398 38.548 39.000 -0.089 0.000 0.978 176 F HN 0.793 nan 8.300 nan 0.000 0.474 177 T N -2.747 111.609 114.554 -0.330 0.000 3.054 177 T HA 0.235 4.585 4.350 0.000 0.000 0.259 177 T C 1.712 176.307 174.700 -0.177 0.000 1.092 177 T CA 0.612 62.469 62.100 -0.405 0.000 1.121 177 T CB -0.368 68.364 68.868 -0.225 0.000 0.912 177 T HN 0.780 nan 8.240 nan 0.000 0.489 178 G N 1.789 110.548 108.800 -0.068 0.000 2.203 178 G HA2 -0.275 3.685 3.960 0.000 0.000 0.263 178 G HA3 -0.275 3.685 3.960 0.000 0.000 0.263 178 G C 0.050 175.018 174.900 0.114 0.000 1.012 178 G CA 0.257 45.383 45.100 0.043 0.000 0.749 178 G HN 0.721 nan 8.290 nan 0.000 0.512 179 R N -1.242 119.278 120.500 0.032 0.000 2.740 179 R HA 0.684 5.024 4.340 0.000 0.000 0.282 179 R C -0.763 175.511 176.300 -0.044 0.000 0.969 179 R CA -0.855 55.277 56.100 0.054 0.000 0.918 179 R CB 2.558 32.873 30.300 0.027 0.000 1.175 179 R HN 0.082 nan 8.270 nan 0.000 0.464 180 V N 2.484 122.377 119.914 -0.035 0.000 2.588 180 V HA 0.208 4.328 4.120 0.000 0.000 0.304 180 V C 0.022 176.150 176.094 0.056 0.000 1.042 180 V CA -0.877 61.374 62.300 -0.081 0.000 0.877 180 V CB 2.021 33.678 31.823 -0.277 0.000 0.996 180 V HN 0.531 nan 8.190 nan 0.000 0.425 181 V N 5.710 125.681 119.914 0.095 0.000 2.999 181 V HA 0.114 4.234 4.120 0.000 0.000 0.307 181 V C 1.834 177.993 176.094 0.107 0.000 1.084 181 V CA 0.431 62.797 62.300 0.110 0.000 1.155 181 V CB 0.995 32.904 31.823 0.144 0.000 0.975 181 V HN 0.955 nan 8.190 nan 0.000 0.490 182 R N 3.363 123.898 120.500 0.059 0.000 2.119 182 R HA -0.221 4.119 4.340 0.000 0.000 0.246 182 R C 2.251 178.537 176.300 -0.023 0.000 1.146 182 R CA 2.534 58.650 56.100 0.025 0.000 0.962 182 R CB -0.366 29.938 30.300 0.007 0.000 0.863 182 R HN 0.842 nan 8.270 nan 0.000 0.442 183 R N -0.681 119.769 120.500 -0.084 0.000 2.154 183 R HA -0.175 4.165 4.340 0.000 0.000 0.248 183 R C 1.252 177.305 176.300 -0.412 0.000 1.155 183 R CA 1.982 57.908 56.100 -0.290 0.000 0.979 183 R CB -0.180 29.848 30.300 -0.453 0.000 0.869 183 R HN 0.267 nan 8.270 nan 0.000 0.452 184 F N 0.164 120.129 119.950 0.024 0.000 2.678 184 F HA 0.247 4.774 4.527 0.000 0.000 0.305 184 F C 0.326 176.127 175.800 0.002 0.000 1.090 184 F CA -0.538 57.475 58.000 0.021 0.000 1.272 184 F CB 0.467 39.484 39.000 0.029 0.000 1.060 184 F HN -0.101 nan 8.300 nan 0.000 0.576 185 Q N 0.537 120.417 119.800 0.133 0.000 2.289 185 Q HA 0.314 4.654 4.340 0.000 0.000 0.273 185 Q C 1.274 177.313 176.000 0.064 0.000 1.029 185 Q CA 0.932 56.817 55.803 0.137 0.000 0.896 185 Q CB 0.651 29.459 28.738 0.116 0.000 1.182 185 Q HN 0.529 nan 8.270 nan 0.000 0.385 186 G N 1.737 110.588 108.800 0.084 0.000 2.199 186 G HA2 -0.339 3.621 3.960 0.000 0.000 0.254 186 G HA3 -0.339 3.621 3.960 0.000 0.000 0.254 186 G C 0.385 175.236 174.900 -0.081 0.000 0.982 186 G CA 0.311 45.413 45.100 0.004 0.000 0.632 186 G HN 0.749 nan 8.290 nan 0.000 0.529 190 E N -0.005 120.084 120.200 -0.186 0.000 2.058 190 E HA -0.164 4.186 4.350 0.000 0.000 0.194 190 E C 1.242 177.779 176.600 -0.105 0.000 0.997 190 E CA 2.107 58.352 56.400 -0.258 0.000 0.801 190 E CB -0.212 29.152 29.700 -0.561 0.000 0.746 190 E HN 0.495 nan 8.360 nan 0.000 0.450 191 W N 0.661 121.969 121.300 0.013 0.000 2.402 191 W HA -0.115 4.545 4.660 0.000 0.000 0.286 191 W C 2.588 179.073 176.519 -0.056 0.000 1.221 191 W CA 0.220 57.538 57.345 -0.044 0.000 1.257 191 W CB -0.056 29.328 29.460 -0.128 0.000 1.120 191 W HN 0.188 nan 8.180 nan 0.000 0.551 192 Q N 0.415 120.307 119.800 0.153 0.000 2.050 192 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 192 Q C 0.715 176.756 176.000 0.069 0.000 0.980 192 Q CA 0.952 56.805 55.803 0.083 0.000 0.840 192 Q CB -0.378 28.396 28.738 0.059 0.000 0.898 192 Q HN 0.119 nan 8.270 nan 0.000 0.424 196 V N 2.054 121.977 119.914 0.016 0.000 2.763 196 V HA 0.153 4.273 4.120 0.000 0.000 0.306 196 V C 1.743 177.776 176.094 -0.101 0.000 1.059 196 V CA 0.306 62.564 62.300 -0.069 0.000 1.138 196 V CB 1.421 33.169 31.823 -0.125 0.000 0.940 196 V HN 0.257 nan 8.190 nan 0.000 0.489 197 L N 3.388 124.531 121.223 -0.134 0.000 2.202 197 L HA 0.191 4.531 4.340 0.000 0.000 0.205 197 L C 0.813 177.574 176.870 -0.182 0.000 1.083 197 L CA 0.935 55.687 54.840 -0.148 0.000 0.790 197 L CB -0.107 41.877 42.059 -0.125 0.000 0.942 197 L HN 1.015 nan 8.230 nan 0.000 0.452 198 N N -2.822 115.743 118.700 -0.223 0.000 2.961 198 N HA 0.311 5.051 4.740 0.000 0.000 0.245 198 N C -1.421 173.917 175.510 -0.287 0.000 1.404 198 N CA -0.769 52.162 53.050 -0.197 0.000 0.880 198 N CB 0.979 39.404 38.487 -0.102 0.000 1.461 198 N HN -0.289 nan 8.380 nan 0.000 0.510 199 F N 0.232 120.128 119.950 -0.089 0.000 2.450 199 F HA 0.557 5.084 4.527 0.000 0.000 0.332 199 F C 0.124 175.866 175.800 -0.097 0.000 1.093 199 F CA 0.027 57.959 58.000 -0.112 0.000 1.003 199 F CB 1.680 40.592 39.000 -0.147 0.000 1.151 199 F HN 0.802 nan 8.300 nan 0.000 0.474 203 S N 0.959 116.659 115.700 -0.001 0.000 2.368 203 S HA -0.113 4.357 4.470 0.000 0.000 0.225 203 S C 2.232 176.826 174.600 -0.009 0.000 1.030 203 S CA 1.150 59.345 58.200 -0.008 0.000 0.999 203 S CB -0.377 62.817 63.200 -0.011 0.000 0.844 203 S HN 0.298 nan 8.310 nan 0.000 0.459 204 A N 1.948 124.767 122.820 -0.002 0.000 1.873 204 A HA -0.105 4.215 4.320 0.000 0.000 0.218 204 A C 2.489 180.081 177.584 0.015 0.000 1.193 204 A CA 2.432 54.476 52.037 0.012 0.000 0.629 204 A CB -1.847 17.166 19.000 0.022 0.000 0.826 204 A HN 0.586 nan 8.150 nan 0.000 0.447 205 T N -0.110 114.448 114.554 0.006 0.000 2.674 205 T HA -0.133 4.217 4.350 0.000 0.000 0.265 205 T C 1.877 176.521 174.700 -0.093 0.000 1.039 205 T CA 1.526 63.621 62.100 -0.010 0.000 1.150 205 T CB -0.454 68.414 68.868 0.000 0.000 0.864 205 T HN 0.337 nan 8.240 nan 0.000 0.427 206 L N 1.154 122.324 121.223 -0.090 0.000 1.989 206 L HA -0.035 4.305 4.340 0.000 0.000 0.211 206 L C 2.196 178.988 176.870 -0.130 0.000 1.071 206 L CA 1.742 56.498 54.840 -0.139 0.000 0.749 206 L CB -0.771 41.236 42.059 -0.086 0.000 0.890 206 L HN 0.261 nan 8.230 nan 0.000 0.431 207 L N -1.188 120.001 121.223 -0.056 0.000 2.056 207 L HA -0.092 4.248 4.340 0.000 0.000 0.207 207 L C 1.355 178.228 176.870 0.006 0.000 1.078 207 L CA 0.741 55.572 54.840 -0.014 0.000 0.749 207 L CB -1.284 40.787 42.059 0.020 0.000 0.901 207 L HN 0.252 nan 8.230 nan 0.000 0.433 211 A N 1.375 124.206 122.820 0.018 0.000 2.024 211 A HA -0.102 4.218 4.320 0.000 0.000 0.220 211 A C 1.912 179.577 177.584 0.135 0.000 1.164 211 A CA 2.566 54.690 52.037 0.146 0.000 0.643 211 A CB -0.491 18.696 19.000 0.313 0.000 0.806 211 A HN 1.103 nan 8.150 nan 0.000 0.451 212 S N -2.448 113.214 115.700 -0.063 0.000 2.540 212 S HA 0.233 4.703 4.470 0.000 0.000 0.218 212 S C 0.803 175.352 174.600 -0.086 0.000 0.977 212 S CA 0.555 58.644 58.200 -0.185 0.000 0.918 212 S CB 0.226 63.107 63.200 -0.532 0.000 0.806 212 S HN 0.257 nan 8.310 nan 0.000 0.496 213 S N 0.617 116.280 115.700 -0.061 0.000 2.846 213 S HA 0.550 5.020 4.470 0.000 0.000 0.249 213 S C 0.971 175.572 174.600 0.002 0.000 1.028 213 S CA -0.124 58.056 58.200 -0.033 0.000 1.043 213 S CB 0.669 63.824 63.200 -0.076 0.000 0.990 213 S HN 1.027 nan 8.310 nan 0.000 0.564 214 G N 1.978 110.792 108.800 0.023 0.000 2.198 214 G HA2 -0.232 3.728 3.960 0.000 0.000 0.257 214 G HA3 -0.232 3.728 3.960 0.000 0.000 0.257 214 G C -0.231 174.703 174.900 0.057 0.000 1.042 214 G CA 0.088 45.214 45.100 0.043 0.000 0.791 214 G HN 0.470 nan 8.290 nan 0.000 0.502 215 L N -1.012 120.246 121.223 0.059 0.000 2.342 215 L HA 0.615 4.955 4.340 0.000 0.000 0.271 215 L C 0.404 177.345 176.870 0.119 0.000 1.008 215 L CA -1.139 53.771 54.840 0.117 0.000 0.818 215 L CB 1.837 43.974 42.059 0.130 0.000 1.296 215 L HN -0.005 nan 8.230 nan 0.000 0.427 216 K N 1.742 122.234 120.400 0.153 0.000 2.211 216 K HA 0.770 5.090 4.320 0.000 0.000 0.275 216 K C -0.715 175.982 176.600 0.162 0.000 1.024 216 K CA -0.264 56.096 56.287 0.122 0.000 0.887 216 K CB 1.805 34.355 32.500 0.083 0.000 1.084 216 K HN 0.669 nan 8.250 nan 0.000 0.463 217 A N 1.702 124.590 122.820 0.114 0.000 2.594 217 A HA 0.909 5.229 4.320 0.000 0.000 0.291 217 A C -0.906 176.716 177.584 0.064 0.000 1.105 217 A CA -0.610 51.495 52.037 0.113 0.000 0.694 217 A CB 2.102 21.151 19.000 0.082 0.000 1.291 217 A HN 0.729 nan 8.150 nan 0.000 0.410 218 G N -1.588 107.244 108.800 0.053 0.000 2.646 218 G HA2 0.585 4.545 3.960 0.000 0.000 0.291 218 G HA3 0.585 4.545 3.960 0.000 0.000 0.291 218 G C -1.545 173.367 174.900 0.020 0.000 1.445 218 G CA 0.203 45.317 45.100 0.023 0.000 0.814 218 G HN 1.920 nan 8.290 nan 0.000 0.495 219 C N 0.884 120.187 119.300 0.005 0.000 2.481 219 C HA 0.836 5.296 4.460 0.000 0.000 0.324 219 C C -0.666 174.322 174.990 -0.003 0.000 1.170 219 C CA -0.221 58.800 59.018 0.005 0.000 1.361 219 C CB 0.344 28.085 27.740 0.003 0.000 1.977 219 C HN 0.739 nan 8.230 nan 0.000 0.459 220 V N 4.602 124.515 119.914 -0.001 0.000 2.914 220 V HA 0.983 5.103 4.120 0.000 0.000 0.314 220 V C 0.190 176.284 176.094 0.001 0.000 1.084 220 V CA -0.066 62.231 62.300 -0.004 0.000 0.963 220 V CB 1.866 33.683 31.823 -0.010 0.000 1.025 220 V HN 1.287 nan 8.190 nan 0.000 0.432 221 A N 1.861 124.682 122.820 0.002 0.000 2.549 221 A HA 0.868 5.188 4.320 0.000 0.000 0.297 221 A C -0.253 177.335 177.584 0.007 0.000 1.061 221 A CA -0.110 51.930 52.037 0.005 0.000 0.690 221 A CB 1.823 20.828 19.000 0.007 0.000 1.287 221 A HN 1.201 nan 8.150 nan 0.000 0.402 222 G N 0.097 108.900 108.800 0.006 0.000 2.348 222 G HA2 0.525 4.485 3.960 0.000 0.000 0.312 222 G HA3 0.525 4.485 3.960 0.000 0.000 0.312 222 G C -0.504 174.401 174.900 0.009 0.000 1.126 222 G CA -0.371 44.732 45.100 0.005 0.000 0.865 222 G HN 0.941 nan 8.290 nan 0.000 0.474 223 V N 3.716 123.636 119.914 0.011 0.000 2.427 223 V HA 0.102 4.222 4.120 0.000 0.000 0.268 223 V C 1.356 177.455 176.094 0.008 0.000 1.046 223 V CA 0.017 62.322 62.300 0.008 0.000 0.970 223 V CB 0.580 32.404 31.823 0.003 0.000 1.001 223 V HN 0.768 nan 8.190 nan 0.000 0.476 224 I N 4.019 124.597 120.570 0.014 0.000 3.854 224 I HA 0.422 4.592 4.170 0.000 0.000 0.312 224 I C 0.548 176.679 176.117 0.024 0.000 1.273 224 I CA 0.473 61.782 61.300 0.016 0.000 1.298 224 I CB 0.422 38.435 38.000 0.022 0.000 1.071 224 I HN 0.479 nan 8.210 nan 0.000 0.428 225 I N -1.014 119.570 120.570 0.025 0.000 2.894 225 I HA 0.517 4.687 4.170 0.000 0.000 0.302 225 I C -1.750 174.374 176.117 0.012 0.000 1.188 225 I CA -0.775 60.539 61.300 0.025 0.000 1.014 225 I CB 2.094 40.117 38.000 0.038 0.000 1.242 225 I HN -0.075 nan 8.210 nan 0.000 0.430 226 N N 4.060 122.766 118.700 0.010 0.000 2.518 226 N HA 0.304 5.044 4.740 0.000 0.000 0.254 226 N C 0.469 175.988 175.510 0.015 0.000 0.979 226 N CA -0.500 52.550 53.050 -0.000 0.000 0.930 226 N CB 1.563 40.042 38.487 -0.013 0.000 1.152 226 N HN 0.611 nan 8.380 nan 0.000 0.505 227 R N 0.899 121.414 120.500 0.025 0.000 2.303 227 R HA -0.071 4.269 4.340 0.000 0.000 0.225 227 R C 1.326 177.651 176.300 0.041 0.000 1.114 227 R CA 1.237 57.361 56.100 0.041 0.000 1.007 227 R CB -0.691 29.653 30.300 0.073 0.000 0.861 227 R HN 0.672 nan 8.270 nan 0.000 0.471 228 T N -3.336 111.236 114.554 0.029 0.000 3.065 228 T HA 0.096 4.446 4.350 0.000 0.000 0.252 228 T C 0.776 175.490 174.700 0.024 0.000 1.099 228 T CA -0.026 62.091 62.100 0.028 0.000 1.063 228 T CB 0.388 69.269 68.868 0.022 0.000 0.948 228 T HN 0.112 nan 8.240 nan 0.000 0.506 229 Q N 0.362 120.175 119.800 0.021 0.000 2.235 229 Q HA 0.447 4.787 4.340 0.000 0.000 0.256 229 Q C 0.392 176.407 176.000 0.025 0.000 0.951 229 Q CA -0.997 54.818 55.803 0.021 0.000 0.890 229 Q CB 1.733 30.481 28.738 0.017 0.000 1.279 229 Q HN -0.012 nan 8.270 nan 0.000 0.444 230 K N 0.902 121.316 120.400 0.024 0.000 2.334 230 K HA 0.060 4.380 4.320 0.000 0.000 0.195 230 K C -0.267 176.349 176.600 0.027 0.000 1.045 230 K CA 0.411 56.714 56.287 0.027 0.000 1.004 230 K CB 0.411 32.926 32.500 0.024 0.000 0.837 230 K HN 0.649 nan 8.250 nan 0.000 0.510 231 E N 1.544 121.758 120.200 0.024 0.000 2.415 231 E HA 0.075 4.425 4.350 0.000 0.000 0.262 231 E C -0.068 176.548 176.600 0.027 0.000 1.038 231 E CA 0.046 56.461 56.400 0.024 0.000 0.921 231 E CB 0.600 30.313 29.700 0.021 0.000 0.950 231 E HN -0.110 nan 8.360 nan 0.000 0.438 232 I N 3.142 123.729 120.570 0.028 0.000 2.353 232 I HA 0.230 4.400 4.170 0.000 0.000 0.293 232 I C -1.933 174.203 176.117 0.030 0.000 0.992 232 I CA -2.707 58.613 61.300 0.032 0.000 1.268 232 I CB 0.318 38.340 38.000 0.035 0.000 1.387 232 I HN 0.398 nan 8.210 nan 0.000 0.478 233 P HA 0.114 nan 4.420 nan 0.000 0.268 233 P C -0.617 176.703 177.300 0.034 0.000 1.204 233 P CA -0.249 62.866 63.100 0.025 0.000 0.768 233 P CB 0.383 32.093 31.700 0.018 0.000 0.842 234 D N 1.250 121.671 120.400 0.034 0.000 2.341 234 D HA -0.057 4.583 4.640 0.000 0.000 0.245 234 D C 1.104 177.444 176.300 0.066 0.000 1.106 234 D CA -0.279 53.755 54.000 0.056 0.000 0.905 234 D CB 0.615 41.445 40.800 0.051 0.000 1.202 234 D HN 0.517 nan 8.370 nan 0.000 0.426 235 H N 2.170 121.245 119.070 0.008 0.000 2.362 235 H HA -0.261 4.295 4.556 0.000 0.000 0.294 235 H C 1.576 176.907 175.328 0.005 0.000 1.113 235 H CA 2.385 58.437 56.048 0.006 0.000 1.253 235 H CB 0.034 29.799 29.762 0.004 0.000 1.363 235 H HN 0.601 nan 8.280 nan 0.000 0.494 236 A N -0.116 122.730 122.820 0.042 0.000 1.933 236 A HA -0.134 4.186 4.320 0.000 0.000 0.218 236 A C 2.672 180.213 177.584 -0.071 0.000 1.175 236 A CA 1.942 53.972 52.037 -0.012 0.000 0.628 236 A CB -0.894 18.138 19.000 0.053 0.000 0.814 236 A HN 0.540 nan 8.150 nan 0.000 0.444 237 T N 0.219 114.745 114.554 -0.047 0.000 2.857 237 T HA 0.005 4.355 4.350 0.000 0.000 0.266 237 T C 1.782 176.440 174.700 -0.069 0.000 1.048 237 T CA 1.255 63.330 62.100 -0.041 0.000 1.139 237 T CB -0.295 68.564 68.868 -0.015 0.000 0.874 237 T HN 0.375 nan 8.240 nan 0.000 0.455 238 L N 1.215 122.375 121.223 -0.104 0.000 2.027 238 L HA -0.072 4.268 4.340 0.000 0.000 0.206 238 L C 2.720 179.503 176.870 -0.145 0.000 1.074 238 L CA 1.397 56.171 54.840 -0.109 0.000 0.745 238 L CB -0.560 41.435 42.059 -0.107 0.000 0.898 238 L HN 0.300 nan 8.230 nan 0.000 0.433 239 K N 0.878 121.128 120.400 -0.250 0.000 2.063 239 K HA -0.280 4.040 4.320 0.000 0.000 0.208 239 K C 1.947 178.482 176.600 -0.108 0.000 1.048 239 K CA 2.074 58.237 56.287 -0.208 0.000 0.928 239 K CB -0.294 32.028 32.500 -0.297 0.000 0.713 239 K HN 0.342 nan 8.250 nan 0.000 0.442 240 E N 0.220 120.366 120.200 -0.090 0.000 2.106 240 E HA -0.138 4.212 4.350 0.000 0.000 0.192 240 E C 1.453 178.028 176.600 -0.042 0.000 0.984 240 E CA 1.659 58.029 56.400 -0.051 0.000 0.806 240 E CB 0.014 29.692 29.700 -0.038 0.000 0.750 240 E HN 0.428 nan 8.360 nan 0.000 0.458 241 T N 0.449 114.976 114.554 -0.045 0.000 2.777 241 T HA -0.143 4.207 4.350 0.000 0.000 0.266 241 T C 1.651 176.333 174.700 -0.030 0.000 1.040 241 T CA 1.418 63.500 62.100 -0.031 0.000 1.141 241 T CB -0.214 68.638 68.868 -0.026 0.000 0.868 241 T HN 0.177 nan 8.240 nan 0.000 0.444 242 E N 1.139 121.315 120.200 -0.040 0.000 2.077 242 E HA -0.044 4.306 4.350 0.000 0.000 0.193 242 E C 2.251 178.832 176.600 -0.031 0.000 0.989 242 E CA 1.207 57.587 56.400 -0.035 0.000 0.800 242 E CB -0.387 29.287 29.700 -0.043 0.000 0.746 242 E HN 0.457 nan 8.360 nan 0.000 0.452 243 A N 0.344 123.143 122.820 -0.034 0.000 1.898 243 A HA -0.163 4.157 4.320 0.000 0.000 0.216 243 A C 2.182 179.752 177.584 -0.023 0.000 1.181 243 A CA 1.666 53.686 52.037 -0.028 0.000 0.620 243 A CB -0.473 18.511 19.000 -0.027 0.000 0.819 243 A HN 0.173 nan 8.150 nan 0.000 0.442 244 R N -0.212 120.274 120.500 -0.023 0.000 2.075 244 R HA -0.084 4.256 4.340 0.000 0.000 0.232 244 R C 2.344 178.633 176.300 -0.018 0.000 1.126 244 R CA 1.635 57.723 56.100 -0.020 0.000 0.963 244 R CB -0.285 30.004 30.300 -0.019 0.000 0.858 244 R HN 0.476 nan 8.270 nan 0.000 0.435 245 S N 1.050 116.740 115.700 -0.018 0.000 2.359 245 S HA -0.178 4.292 4.470 0.000 0.000 0.224 245 S C 1.876 176.467 174.600 -0.015 0.000 1.035 245 S CA 1.691 59.882 58.200 -0.014 0.000 1.018 245 S CB -0.356 62.837 63.200 -0.012 0.000 0.876 245 S HN 0.585 nan 8.310 nan 0.000 0.448 246 I N -1.393 119.167 120.570 -0.017 0.000 2.617 246 I HA 0.083 4.253 4.170 0.000 0.000 0.256 246 I C 2.187 178.294 176.117 -0.018 0.000 1.167 246 I CA 1.118 62.407 61.300 -0.018 0.000 1.469 246 I CB -0.212 37.775 38.000 -0.023 0.000 1.098 246 I HN 0.004 nan 8.210 nan 0.000 0.436 247 K N 1.833 122.222 120.400 -0.018 0.000 2.057 247 K HA -0.028 4.292 4.320 0.000 0.000 0.206 247 K C 2.114 178.703 176.600 -0.017 0.000 1.050 247 K CA 1.331 57.608 56.287 -0.017 0.000 0.935 247 K CB -0.453 32.037 32.500 -0.017 0.000 0.715 247 K HN 0.345 nan 8.250 nan 0.000 0.439 248 V N 0.576 120.480 119.914 -0.018 0.000 2.343 248 V HA -0.178 3.942 4.120 0.000 0.000 0.247 248 V C 2.410 178.493 176.094 -0.018 0.000 1.051 248 V CA 1.506 63.795 62.300 -0.019 0.000 1.036 248 V CB -0.260 31.551 31.823 -0.020 0.000 0.654 248 V HN 0.091 nan 8.190 nan 0.000 0.451 249 V N -0.661 119.244 119.914 -0.015 0.000 2.548 249 V HA -0.153 3.967 4.120 0.000 0.000 0.249 249 V C 2.308 178.394 176.094 -0.014 0.000 1.055 249 V CA 1.862 64.154 62.300 -0.013 0.000 1.065 249 V CB 0.421 32.240 31.823 -0.007 0.000 0.681 249 V HN 0.382 nan 8.190 nan 0.000 0.462 250 V N -0.086 119.819 119.914 -0.015 0.000 2.358 250 V HA -0.142 3.978 4.120 0.000 0.000 0.246 250 V C 2.621 178.705 176.094 -0.016 0.000 1.047 250 V CA 1.991 64.282 62.300 -0.015 0.000 1.035 250 V CB -0.612 31.202 31.823 -0.014 0.000 0.658 250 V HN 0.549 nan 8.190 nan 0.000 0.452 251 E N 0.369 120.559 120.200 -0.016 0.000 2.110 251 E HA -0.192 4.158 4.350 0.000 0.000 0.193 251 E C 2.331 178.919 176.600 -0.020 0.000 0.988 251 E CA 1.461 57.850 56.400 -0.017 0.000 0.804 251 E CB -0.437 29.252 29.700 -0.018 0.000 0.745 251 E HN 0.578 nan 8.360 nan 0.000 0.458 252 A N 1.465 124.272 122.820 -0.021 0.000 1.933 252 A HA -0.073 4.247 4.320 0.000 0.000 0.218 252 A C 2.437 180.008 177.584 -0.022 0.000 1.175 252 A CA 1.896 53.919 52.037 -0.024 0.000 0.628 252 A CB -0.516 18.469 19.000 -0.024 0.000 0.814 252 A HN 0.269 nan 8.150 nan 0.000 0.444 253 A N 0.165 122.972 122.820 -0.021 0.000 1.883 253 A HA -0.201 4.119 4.320 0.000 0.000 0.217 253 A C 2.225 179.796 177.584 -0.022 0.000 1.186 253 A CA 1.618 53.641 52.037 -0.024 0.000 0.624 253 A CB -0.521 18.465 19.000 -0.024 0.000 0.822 253 A HN 0.574 nan 8.150 nan 0.000 0.444 254 R N 0.212 120.701 120.500 -0.019 0.000 2.105 254 R HA -0.082 4.258 4.340 0.000 0.000 0.239 254 R C 0.715 177.006 176.300 -0.016 0.000 1.135 254 R CA 1.203 57.294 56.100 -0.016 0.000 0.967 254 R CB -0.370 29.922 30.300 -0.014 0.000 0.861 254 R HN 0.491 nan 8.270 nan 0.000 0.442 257 L N 0.000 121.212 121.223 -0.018 0.000 2.949 257 L HA 0.000 4.340 4.340 0.000 0.000 0.249 257 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 257 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502