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 2pcq_1_A DATA FIRST_RESID 2 DATA SEQUENCE ILPPIPTPFD REGRLDEEAF RELAQALEPL VDGLLVYGSN GEGVHLTPEE DATA SEQUENCE RARGLRALRP RKPFLVGLXE ETLPQAEGAL LEAKAAGAXA LLATPPRYYH DATA SEQUENCE GSLGAGLLRY YEALAEKXPL FLYHVPQNTK VDLPLEAVEA LAPHPNVLGI DATA SEQUENCE KDSSGDLSRI AFYQARLQEF RVYTGHAPTF LGALALGAEG GILAAANLAP DATA SEQUENCE RAYRALLDHF REGRLAEAQE LQKKLFPLGD LLAKGGVPLL KQALRHLGLP DATA SEQUENCE AGYPRPPYPA ESPLWERFLP VLEGLKEEGW VL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.115 176.117 -0.003 0.000 1.063 2 I CA 0.000 61.348 61.300 0.080 0.000 1.566 2 I CB 0.000 38.048 38.000 0.080 0.000 1.214 3 L N 7.976 129.157 121.223 -0.070 0.000 2.386 3 L HA 0.759 5.099 4.340 0.001 0.000 0.271 3 L C -2.506 174.286 176.870 -0.129 0.000 0.993 3 L CA -1.143 53.629 54.840 -0.114 0.000 0.819 3 L CB 2.502 44.444 42.059 -0.195 0.000 1.294 3 L HN 0.285 nan 8.230 nan 0.000 0.414 4 P HA 0.398 nan 4.420 nan 0.000 0.299 4 P C -2.921 174.331 177.300 -0.079 0.000 1.323 4 P CA -2.337 60.705 63.100 -0.097 0.000 0.896 4 P CB 1.742 33.403 31.700 -0.066 0.000 1.081 5 P HA 0.225 nan 4.420 nan 0.000 0.262 5 P C 0.367 177.664 177.300 -0.004 0.000 1.620 5 P CA -0.390 62.694 63.100 -0.026 0.000 1.089 5 P CB -0.134 31.561 31.700 -0.008 0.000 1.601 6 I N 3.063 123.638 120.570 0.007 0.000 2.648 6 I HA 0.321 4.491 4.170 0.001 0.000 0.284 6 I C -2.199 173.965 176.117 0.079 0.000 1.153 6 I CA -2.272 59.050 61.300 0.036 0.000 1.426 6 I CB -0.018 38.004 38.000 0.036 0.000 1.381 6 I HN 0.102 nan 8.210 nan 0.000 0.571 7 P HA 0.140 nan 4.420 nan 0.000 0.274 7 P C -0.685 176.588 177.300 -0.045 0.000 1.246 7 P CA -0.255 62.847 63.100 0.003 0.000 0.795 7 P CB 0.780 32.463 31.700 -0.027 0.000 1.006 8 T N 2.682 117.100 114.554 -0.227 0.000 2.770 8 T HA 0.373 4.724 4.350 0.001 0.000 0.297 8 T C -2.401 171.865 174.700 -0.723 0.000 0.997 8 T CA -1.427 60.249 62.100 -0.707 0.000 0.949 8 T CB 0.431 68.875 68.868 -0.706 0.000 0.941 8 T HN 0.277 nan 8.240 nan 0.000 0.457 9 P HA 0.355 nan 4.420 nan 0.000 0.271 9 P C -0.951 176.001 177.300 -0.580 0.000 1.216 9 P CA -0.185 62.670 63.100 -0.408 0.000 0.771 9 P CB 0.293 31.876 31.700 -0.195 0.000 0.864 10 F N 0.977 120.927 119.950 -0.001 0.000 2.576 10 F HA 0.300 4.828 4.527 0.001 0.000 0.313 10 F C 0.667 176.545 175.800 0.129 0.000 1.078 10 F CA -0.643 57.382 58.000 0.041 0.000 0.921 10 F CB 1.137 40.167 39.000 0.048 0.000 1.232 10 F HN 0.259 nan 8.300 nan 0.000 0.459 11 D N 0.249 120.827 120.400 0.296 0.000 2.414 11 D HA 0.236 4.876 4.640 0.001 0.000 0.259 11 D C 0.976 177.378 176.300 0.170 0.000 1.269 11 D CA -0.433 53.714 54.000 0.244 0.000 1.028 11 D CB 0.551 41.427 40.800 0.127 0.000 1.093 11 D HN 0.479 nan 8.370 nan 0.000 0.545 12 R N -0.981 119.478 120.500 -0.069 0.000 2.159 12 R HA -0.112 4.228 4.340 0.001 0.000 0.237 12 R C 1.176 177.404 176.300 -0.120 0.000 1.131 12 R CA 1.196 57.129 56.100 -0.279 0.000 0.982 12 R CB -0.132 29.909 30.300 -0.432 0.000 0.868 12 R HN 0.478 nan 8.270 nan 0.000 0.453 13 E N -1.156 119.012 120.200 -0.053 0.000 2.481 13 E HA 0.080 4.430 4.350 0.001 0.000 0.195 13 E C 0.906 177.485 176.600 -0.035 0.000 1.047 13 E CA 0.664 57.037 56.400 -0.044 0.000 0.867 13 E CB 0.651 30.335 29.700 -0.028 0.000 0.858 13 E HN 0.462 nan 8.360 nan 0.000 0.513 14 G N 0.939 109.741 108.800 0.003 0.000 2.144 14 G HA2 -0.305 3.655 3.960 0.001 0.000 0.218 14 G HA3 -0.305 3.655 3.960 0.001 0.000 0.218 14 G C 0.045 174.987 174.900 0.070 0.000 0.988 14 G CA -0.268 44.798 45.100 -0.057 0.000 0.659 14 G HN 0.168 nan 8.290 nan 0.000 0.522 15 R N -0.167 120.427 120.500 0.158 0.000 2.340 15 R HA 0.482 4.823 4.340 0.001 0.000 0.300 15 R C 0.533 177.019 176.300 0.310 0.000 1.069 15 R CA -0.770 55.443 56.100 0.189 0.000 0.984 15 R CB 1.087 31.449 30.300 0.104 0.000 1.003 15 R HN 0.261 nan 8.270 nan 0.000 0.459 16 L N 2.734 124.135 121.223 0.297 0.000 2.499 16 L HA -0.026 4.315 4.340 0.001 0.000 0.273 16 L C -0.154 176.722 176.870 0.009 0.000 1.195 16 L CA 0.825 55.720 54.840 0.092 0.000 0.882 16 L CB 0.333 42.425 42.059 0.056 0.000 1.133 16 L HN 0.490 nan 8.230 nan 0.000 0.483 17 D N 3.958 124.305 120.400 -0.089 0.000 2.477 17 D HA 0.134 4.775 4.640 0.001 0.000 0.239 17 D C 0.742 177.039 176.300 -0.005 0.000 1.102 17 D CA -0.149 53.838 54.000 -0.022 0.000 0.901 17 D CB 0.683 41.479 40.800 -0.007 0.000 1.026 17 D HN 0.738 nan 8.370 nan 0.000 0.515 18 E N 1.427 121.651 120.200 0.040 0.000 2.085 18 E HA -0.222 4.128 4.350 0.001 0.000 0.194 18 E C 1.042 177.701 176.600 0.097 0.000 0.994 18 E CA 1.206 57.668 56.400 0.103 0.000 0.801 18 E CB 0.378 30.127 29.700 0.081 0.000 0.743 18 E HN 0.402 nan 8.360 nan 0.000 0.453 19 E N 0.780 121.012 120.200 0.053 0.000 2.058 19 E HA -0.178 4.172 4.350 0.001 0.000 0.194 19 E C 1.918 178.541 176.600 0.039 0.000 0.997 19 E CA 1.318 57.738 56.400 0.033 0.000 0.801 19 E CB -0.383 29.330 29.700 0.022 0.000 0.746 19 E HN 0.306 nan 8.360 nan 0.000 0.450 20 A N 0.382 123.229 122.820 0.046 0.000 1.902 20 A HA -0.174 4.146 4.320 0.001 0.000 0.217 20 A C 2.076 179.718 177.584 0.098 0.000 1.181 20 A CA 1.174 53.237 52.037 0.043 0.000 0.623 20 A CB -0.744 18.267 19.000 0.018 0.000 0.818 20 A HN 0.283 nan 8.150 nan 0.000 0.443 21 F N 0.795 120.690 119.950 -0.092 0.000 2.095 21 F HA -0.160 4.368 4.527 0.001 0.000 0.298 21 F C 2.342 178.075 175.800 -0.111 0.000 1.104 21 F CA 1.731 59.663 58.000 -0.114 0.000 1.232 21 F CB -0.661 38.266 39.000 -0.122 0.000 0.987 21 F HN 0.289 nan 8.300 nan 0.000 0.475 22 R N 0.282 120.765 120.500 -0.028 0.000 2.081 22 R HA -0.187 4.154 4.340 0.001 0.000 0.235 22 R C 2.331 178.563 176.300 -0.112 0.000 1.131 22 R CA 1.793 57.799 56.100 -0.157 0.000 0.960 22 R CB -0.526 29.711 30.300 -0.104 0.000 0.856 22 R HN 0.435 nan 8.270 nan 0.000 0.436 23 E N 0.138 120.309 120.200 -0.048 0.000 2.072 23 E HA -0.207 4.144 4.350 0.001 0.000 0.191 23 E C 1.967 178.542 176.600 -0.041 0.000 0.985 23 E CA 1.025 57.401 56.400 -0.040 0.000 0.801 23 E CB -0.027 29.663 29.700 -0.017 0.000 0.750 23 E HN 0.271 nan 8.360 nan 0.000 0.452 24 L N 0.871 122.081 121.223 -0.022 0.000 2.017 24 L HA -0.105 4.236 4.340 0.001 0.000 0.208 24 L C 2.272 179.109 176.870 -0.055 0.000 1.073 24 L CA 2.211 57.043 54.840 -0.014 0.000 0.745 24 L CB -0.716 41.367 42.059 0.039 0.000 0.894 24 L HN 0.152 nan 8.230 nan 0.000 0.432 25 A N -1.123 121.624 122.820 -0.121 0.000 1.902 25 A HA -0.262 4.059 4.320 0.001 0.000 0.217 25 A C 2.168 179.667 177.584 -0.141 0.000 1.181 25 A CA 1.871 53.797 52.037 -0.184 0.000 0.623 25 A CB -0.598 18.194 19.000 -0.347 0.000 0.818 25 A HN 0.680 nan 8.150 nan 0.000 0.443 26 Q N -0.826 118.899 119.800 -0.124 0.000 2.224 26 Q HA 0.013 4.353 4.340 0.001 0.000 0.203 26 Q C 2.192 178.156 176.000 -0.060 0.000 0.970 26 Q CA 1.074 56.821 55.803 -0.093 0.000 0.865 26 Q CB -0.292 28.396 28.738 -0.083 0.000 0.922 26 Q HN 0.686 nan 8.270 nan 0.000 0.445 27 A N 0.140 122.931 122.820 -0.049 0.000 2.072 27 A HA 0.015 4.335 4.320 0.001 0.000 0.216 27 A C 1.803 179.375 177.584 -0.020 0.000 1.156 27 A CA 0.666 52.687 52.037 -0.027 0.000 0.701 27 A CB -0.011 18.979 19.000 -0.018 0.000 0.816 27 A HN 0.244 nan 8.150 nan 0.000 0.458 28 L N -1.919 119.286 121.223 -0.031 0.000 2.388 28 L HA 0.089 4.430 4.340 0.001 0.000 0.209 28 L C 2.316 179.170 176.870 -0.027 0.000 1.061 28 L CA 0.781 55.609 54.840 -0.021 0.000 0.834 28 L CB -0.325 41.720 42.059 -0.023 0.000 1.029 28 L HN 0.460 nan 8.230 nan 0.000 0.473 29 E N 1.235 121.405 120.200 -0.049 0.000 2.114 29 E HA -0.246 4.104 4.350 0.001 0.000 0.199 29 E C -0.755 175.829 176.600 -0.026 0.000 1.008 29 E CA 1.697 58.068 56.400 -0.049 0.000 0.810 29 E CB -0.493 29.161 29.700 -0.077 0.000 0.739 29 E HN 0.297 nan 8.360 nan 0.000 0.456 30 P HA -0.124 nan 4.420 nan 0.000 0.220 30 P C 0.872 178.176 177.300 0.008 0.000 1.148 30 P CA 1.077 64.173 63.100 -0.007 0.000 0.803 30 P CB 0.036 31.732 31.700 -0.007 0.000 0.782 31 L N -1.799 119.431 121.223 0.013 0.000 2.554 31 L HA 0.064 4.404 4.340 0.001 0.000 0.226 31 L C 1.027 177.917 176.870 0.035 0.000 1.137 31 L CA -0.007 54.852 54.840 0.031 0.000 0.863 31 L CB -0.253 41.830 42.059 0.040 0.000 0.985 31 L HN -0.082 nan 8.230 nan 0.000 0.451 32 V N -6.494 113.431 119.914 0.018 0.000 3.158 32 V HA 0.394 4.514 4.120 0.001 0.000 0.311 32 V C 0.258 176.360 176.094 0.013 0.000 1.181 32 V CA -0.855 61.456 62.300 0.017 0.000 1.054 32 V CB 1.693 33.515 31.823 -0.002 0.000 1.085 32 V HN -0.118 nan 8.190 nan 0.000 0.446 33 D N 0.805 121.215 120.400 0.015 0.000 2.277 33 D HA 0.317 4.957 4.640 0.001 0.000 0.208 33 D C 0.724 177.023 176.300 -0.001 0.000 0.962 33 D CA 1.919 55.929 54.000 0.016 0.000 0.865 33 D CB 0.854 41.674 40.800 0.033 0.000 0.939 33 D HN 1.049 nan 8.370 nan 0.000 0.510 34 G N -0.439 108.348 108.800 -0.020 0.000 2.349 34 G HA2 0.448 4.409 3.960 0.001 0.000 0.294 34 G HA3 0.448 4.409 3.960 0.001 0.000 0.294 34 G C -1.853 173.023 174.900 -0.041 0.000 1.380 34 G CA -0.830 44.258 45.100 -0.020 0.000 0.811 34 G HN 0.011 nan 8.290 nan 0.000 0.519 35 L N -0.280 120.932 121.223 -0.019 0.000 2.333 35 L HA 0.746 5.087 4.340 0.001 0.000 0.269 35 L C -0.846 176.009 176.870 -0.024 0.000 1.010 35 L CA -1.135 53.677 54.840 -0.046 0.000 0.818 35 L CB 2.099 44.102 42.059 -0.093 0.000 1.306 35 L HN 0.498 nan 8.230 nan 0.000 0.430 36 L N 2.783 123.972 121.223 -0.057 0.000 2.294 36 L HA 0.534 4.875 4.340 0.001 0.000 0.283 36 L C -0.743 176.122 176.870 -0.008 0.000 1.015 36 L CA -0.270 54.542 54.840 -0.046 0.000 0.831 36 L CB 1.491 43.488 42.059 -0.104 0.000 1.217 36 L HN 0.237 nan 8.230 nan 0.000 0.420 37 V N 6.413 126.332 119.914 0.009 0.000 2.465 37 V HA 0.316 4.436 4.120 0.001 0.000 0.279 37 V C -0.365 175.758 176.094 0.048 0.000 1.045 37 V CA -0.314 61.940 62.300 -0.077 0.000 0.938 37 V CB 0.599 32.265 31.823 -0.262 0.000 0.986 37 V HN 0.742 nan 8.190 nan 0.000 0.467 38 Y N 1.584 121.981 120.300 0.162 0.000 3.477 38 Y HA -0.176 4.374 4.550 0.001 0.000 0.216 38 Y C 1.231 177.210 175.900 0.131 0.000 1.296 38 Y CA 0.655 58.831 58.100 0.126 0.000 1.535 38 Y CB -1.825 36.715 38.460 0.134 0.000 1.482 38 Y HN 0.807 nan 8.280 nan 0.000 0.597 39 G N 0.242 109.196 108.800 0.255 0.000 2.535 39 G HA2 0.370 4.331 3.960 0.001 0.000 0.282 39 G HA3 0.370 4.331 3.960 0.001 0.000 0.282 39 G C 1.020 176.044 174.900 0.208 0.000 1.350 39 G CA -0.033 45.234 45.100 0.279 0.000 1.039 39 G HN 0.554 nan 8.290 nan 0.000 0.509 40 S N -0.924 114.895 115.700 0.197 0.000 2.419 40 S HA -0.124 4.347 4.470 0.001 0.000 0.233 40 S C 1.517 176.095 174.600 -0.038 0.000 1.016 40 S CA 1.231 59.424 58.200 -0.012 0.000 0.974 40 S CB -0.146 62.999 63.200 -0.091 0.000 0.786 40 S HN 0.523 nan 8.310 nan 0.000 0.492 41 N N 1.106 119.807 118.700 0.003 0.000 2.336 41 N HA 0.127 4.867 4.740 0.001 0.000 0.189 41 N C 1.269 176.767 175.510 -0.020 0.000 1.113 41 N CA 0.657 53.687 53.050 -0.035 0.000 0.858 41 N CB 0.181 38.651 38.487 -0.029 0.000 0.970 41 N HN 0.636 nan 8.380 nan 0.000 0.471 42 G N 0.234 109.051 108.800 0.028 0.000 3.042 42 G HA2 -0.014 3.947 3.960 0.001 0.000 0.212 42 G HA3 -0.014 3.947 3.960 0.001 0.000 0.212 42 G C 0.281 175.208 174.900 0.045 0.000 1.166 42 G CA -0.161 44.985 45.100 0.076 0.000 0.767 42 G HN 0.239 nan 8.290 nan 0.000 0.546 43 E N -0.855 119.303 120.200 -0.071 0.000 2.440 43 E HA -0.219 4.131 4.350 0.001 0.000 0.246 43 E C 1.754 178.303 176.600 -0.086 0.000 1.165 43 E CA -0.019 56.275 56.400 -0.175 0.000 0.726 43 E CB -1.286 28.426 29.700 0.019 0.000 1.271 43 E HN 0.458 nan 8.360 nan 0.000 0.397 44 G N 0.566 109.309 108.800 -0.095 0.000 2.442 44 G HA2 -0.268 3.693 3.960 0.001 0.000 0.219 44 G HA3 -0.268 3.693 3.960 0.001 0.000 0.219 44 G C 1.472 176.277 174.900 -0.157 0.000 1.141 44 G CA 1.060 46.021 45.100 -0.232 0.000 0.763 44 G HN 0.462 nan 8.290 nan 0.000 0.554 45 V N -2.483 117.370 119.914 -0.102 0.000 3.305 45 V HA 0.071 4.192 4.120 0.001 0.000 0.269 45 V C 1.740 177.900 176.094 0.110 0.000 1.157 45 V CA 1.536 63.823 62.300 -0.022 0.000 1.157 45 V CB -1.135 30.675 31.823 -0.021 0.000 0.772 45 V HN 0.569 nan 8.190 nan 0.000 0.498 46 H N -0.093 118.956 119.070 -0.035 0.000 2.539 46 H HA 0.458 5.015 4.556 0.001 0.000 0.269 46 H C 0.267 175.588 175.328 -0.012 0.000 0.980 46 H CA -0.413 55.613 56.048 -0.036 0.000 1.152 46 H CB 0.401 30.129 29.762 -0.057 0.000 1.407 46 H HN 0.399 nan 8.280 nan 0.000 0.564 47 L N 1.081 122.365 121.223 0.102 0.000 2.334 47 L HA 0.261 4.602 4.340 0.001 0.000 0.273 47 L C 0.682 177.558 176.870 0.009 0.000 1.013 47 L CA -0.963 53.913 54.840 0.060 0.000 0.816 47 L CB 1.905 43.957 42.059 -0.011 0.000 1.278 47 L HN 0.082 nan 8.230 nan 0.000 0.431 48 T N -1.965 112.600 114.554 0.018 0.000 2.849 48 T HA 0.254 4.605 4.350 0.001 0.000 0.284 48 T C -2.000 172.704 174.700 0.005 0.000 1.004 48 T CA -1.635 60.470 62.100 0.008 0.000 1.021 48 T CB 1.241 70.116 68.868 0.013 0.000 1.013 48 T HN 0.325 nan 8.240 nan 0.000 0.527 49 P HA -0.134 nan 4.420 nan 0.000 0.216 49 P C 1.607 178.926 177.300 0.032 0.000 1.150 49 P CA 0.792 63.902 63.100 0.016 0.000 0.843 49 P CB 0.091 31.802 31.700 0.020 0.000 0.787 50 E N 0.406 120.626 120.200 0.033 0.000 2.047 50 E HA -0.212 4.139 4.350 0.001 0.000 0.191 50 E C 1.753 178.388 176.600 0.058 0.000 0.987 50 E CA 1.451 57.877 56.400 0.043 0.000 0.799 50 E CB -0.264 29.457 29.700 0.036 0.000 0.752 50 E HN 0.329 nan 8.360 nan 0.000 0.449 51 E N 0.301 120.535 120.200 0.056 0.000 2.106 51 E HA -0.168 4.183 4.350 0.001 0.000 0.192 51 E C 2.340 178.994 176.600 0.090 0.000 0.984 51 E CA 0.665 57.110 56.400 0.075 0.000 0.806 51 E CB -0.189 29.561 29.700 0.084 0.000 0.750 51 E HN 0.132 nan 8.360 nan 0.000 0.458 52 R N 0.946 121.472 120.500 0.044 0.000 2.083 52 R HA -0.175 4.166 4.340 0.001 0.000 0.237 52 R C 2.252 178.679 176.300 0.212 0.000 1.137 52 R CA 1.542 57.658 56.100 0.027 0.000 0.951 52 R CB -0.229 30.031 30.300 -0.068 0.000 0.851 52 R HN 0.169 nan 8.270 nan 0.000 0.434 53 A N 0.772 123.680 122.820 0.147 0.000 1.898 53 A HA -0.143 4.178 4.320 0.001 0.000 0.216 53 A C 2.221 179.896 177.584 0.150 0.000 1.181 53 A CA 1.287 53.414 52.037 0.150 0.000 0.620 53 A CB -0.497 18.563 19.000 0.099 0.000 0.819 53 A HN 0.378 nan 8.150 nan 0.000 0.442 54 R N -0.681 119.899 120.500 0.133 0.000 2.073 54 R HA -0.104 4.236 4.340 0.001 0.000 0.234 54 R C 2.310 178.708 176.300 0.163 0.000 1.134 54 R CA 1.457 57.628 56.100 0.119 0.000 0.952 54 R CB -0.647 29.711 30.300 0.096 0.000 0.850 54 R HN 0.484 nan 8.270 nan 0.000 0.433 55 G N 0.997 109.942 108.800 0.242 0.000 2.440 55 G HA2 -0.276 3.684 3.960 0.001 0.000 0.218 55 G HA3 -0.276 3.684 3.960 0.001 0.000 0.218 55 G C 1.253 176.365 174.900 0.353 0.000 1.154 55 G CA 0.681 46.010 45.100 0.382 0.000 0.767 55 G HN 0.293 nan 8.290 nan 0.000 0.552 56 L N 0.517 121.904 121.223 0.274 0.000 2.093 56 L HA 0.148 4.488 4.340 0.001 0.000 0.208 56 L C 2.767 179.634 176.870 -0.005 0.000 1.085 56 L CA 1.340 56.219 54.840 0.064 0.000 0.755 56 L CB -0.417 41.727 42.059 0.141 0.000 0.904 56 L HN 0.112 nan 8.230 nan 0.000 0.435 57 R N -0.704 119.828 120.500 0.052 0.000 2.189 57 R HA -0.015 4.325 4.340 0.001 0.000 0.223 57 R C 2.023 178.311 176.300 -0.019 0.000 1.092 57 R CA 0.910 57.022 56.100 0.019 0.000 0.989 57 R CB -0.401 29.925 30.300 0.043 0.000 0.876 57 R HN 0.478 nan 8.270 nan 0.000 0.457 58 A N 0.886 123.699 122.820 -0.010 0.000 2.119 58 A HA 0.079 4.399 4.320 0.001 0.000 0.216 58 A C 1.013 178.510 177.584 -0.146 0.000 1.152 58 A CA 0.399 52.415 52.037 -0.035 0.000 0.708 58 A CB 0.006 19.033 19.000 0.045 0.000 0.805 58 A HN 0.071 nan 8.150 nan 0.000 0.460 59 L N -0.393 120.679 121.223 -0.252 0.000 2.379 59 L HA 0.474 4.815 4.340 0.001 0.000 0.269 59 L C 0.328 177.012 176.870 -0.311 0.000 1.084 59 L CA -0.723 53.884 54.840 -0.389 0.000 0.802 59 L CB 0.755 42.435 42.059 -0.631 0.000 1.175 59 L HN 0.092 nan 8.230 nan 0.000 0.448 60 R N 1.543 121.853 120.500 -0.315 0.000 2.655 60 R HA 0.307 4.647 4.340 0.001 0.000 0.261 60 R C -2.542 173.600 176.300 -0.263 0.000 1.624 60 R CA -1.604 54.352 56.100 -0.240 0.000 1.655 60 R CB 0.610 30.822 30.300 -0.148 0.000 1.356 60 R HN 0.360 nan 8.270 nan 0.000 0.684 61 P HA 0.189 nan 4.420 nan 0.000 0.268 61 P C 0.547 177.765 177.300 -0.137 0.000 1.205 61 P CA -0.136 62.762 63.100 -0.336 0.000 0.771 61 P CB 0.963 32.285 31.700 -0.630 0.000 0.858 62 R N 1.251 121.701 120.500 -0.084 0.000 2.265 62 R HA 0.145 4.485 4.340 0.001 0.000 0.194 62 R C 0.319 176.624 176.300 0.008 0.000 0.931 62 R CA 0.382 56.464 56.100 -0.031 0.000 1.032 62 R CB 0.236 30.515 30.300 -0.036 0.000 0.980 62 R HN 0.472 nan 8.270 nan 0.000 0.497 63 K N 1.154 121.566 120.400 0.020 0.000 2.221 63 K HA 0.364 4.685 4.320 0.001 0.000 0.243 63 K C -2.689 173.985 176.600 0.123 0.000 0.968 63 K CA -2.262 54.053 56.287 0.048 0.000 0.846 63 K CB 1.329 33.841 32.500 0.021 0.000 1.141 63 K HN -0.287 nan 8.250 nan 0.000 0.434 64 P HA -0.068 nan 4.420 nan 0.000 0.261 64 P C -1.145 176.225 177.300 0.116 0.000 1.183 64 P CA 0.365 63.509 63.100 0.073 0.000 0.761 64 P CB 0.084 31.786 31.700 0.004 0.000 0.785 65 F N 1.802 121.708 119.950 -0.073 0.000 2.611 65 F HA 0.750 5.277 4.527 0.001 0.000 0.324 65 F C -1.321 174.425 175.800 -0.090 0.000 1.061 65 F CA -1.495 56.445 58.000 -0.100 0.000 0.954 65 F CB 1.088 40.018 39.000 -0.116 0.000 1.301 65 F HN -0.034 nan 8.300 nan 0.000 0.482 66 L N 2.044 123.260 121.223 -0.012 0.000 2.330 66 L HA 0.791 5.132 4.340 0.001 0.000 0.271 66 L C -1.022 175.875 176.870 0.045 0.000 1.013 66 L CA -1.396 53.387 54.840 -0.096 0.000 0.816 66 L CB 2.090 44.053 42.059 -0.161 0.000 1.287 66 L HN 0.546 nan 8.230 nan 0.000 0.435 67 V N 0.697 120.631 119.914 0.034 0.000 2.531 67 V HA 0.497 4.617 4.120 0.001 0.000 0.301 67 V C 0.414 176.605 176.094 0.162 0.000 1.034 67 V CA -0.660 61.719 62.300 0.133 0.000 0.865 67 V CB 1.703 33.624 31.823 0.164 0.000 0.995 67 V HN 0.869 nan 8.190 nan 0.000 0.424 68 G N 3.649 112.591 108.800 0.238 0.000 2.403 68 G HA2 0.545 4.506 3.960 0.001 0.000 0.259 68 G HA3 0.545 4.506 3.960 0.001 0.000 0.259 68 G C -0.795 174.276 174.900 0.286 0.000 1.244 68 G CA -0.035 45.240 45.100 0.292 0.000 0.849 68 G HN 0.653 nan 8.290 nan 0.000 0.532 72 E N 0.122 120.328 120.200 0.010 0.000 2.364 72 E HA 0.078 4.429 4.350 0.001 0.000 0.196 72 E C 0.707 177.278 176.600 -0.049 0.000 0.990 72 E CA 0.807 57.189 56.400 -0.030 0.000 0.886 72 E CB 0.779 30.497 29.700 0.030 0.000 0.866 72 E HN 0.633 nan 8.360 nan 0.000 0.493 73 T N -3.216 111.362 114.554 0.041 0.000 2.864 73 T HA 0.438 4.789 4.350 0.001 0.000 0.299 73 T C 1.059 175.891 174.700 0.220 0.000 1.166 73 T CA -0.743 61.413 62.100 0.094 0.000 1.007 73 T CB 1.084 69.990 68.868 0.062 0.000 1.219 73 T HN -0.148 nan 8.240 nan 0.000 0.506 74 L N 0.503 121.858 121.223 0.220 0.000 2.046 74 L HA 0.070 4.410 4.340 0.001 0.000 0.208 74 L C -0.680 176.241 176.870 0.085 0.000 1.077 74 L CA 1.157 56.092 54.840 0.158 0.000 0.747 74 L CB -1.417 40.703 42.059 0.101 0.000 0.896 74 L HN 0.525 nan 8.230 nan 0.000 0.432 75 P HA -0.194 nan 4.420 nan 0.000 0.215 75 P C 1.457 178.785 177.300 0.047 0.000 1.153 75 P CA 1.326 64.453 63.100 0.044 0.000 0.853 75 P CB 0.049 31.769 31.700 0.034 0.000 0.788 76 Q N -1.093 118.743 119.800 0.060 0.000 2.172 76 Q HA -0.040 4.301 4.340 0.001 0.000 0.200 76 Q C 2.176 178.217 176.000 0.068 0.000 0.964 76 Q CA 1.368 57.205 55.803 0.057 0.000 0.855 76 Q CB -0.572 28.199 28.738 0.056 0.000 0.918 76 Q HN 0.169 nan 8.270 nan 0.000 0.444 77 A N 1.510 124.386 122.820 0.093 0.000 1.969 77 A HA -0.240 4.080 4.320 0.001 0.000 0.218 77 A C 1.963 179.571 177.584 0.040 0.000 1.169 77 A CA 1.468 53.554 52.037 0.082 0.000 0.635 77 A CB -0.533 18.521 19.000 0.090 0.000 0.810 77 A HN 0.527 nan 8.150 nan 0.000 0.445 78 E N 0.032 120.250 120.200 0.030 0.000 2.065 78 E HA -0.171 4.179 4.350 0.001 0.000 0.201 78 E C 1.952 178.569 176.600 0.028 0.000 1.016 78 E CA 1.736 58.147 56.400 0.018 0.000 0.818 78 E CB -0.808 28.903 29.700 0.017 0.000 0.749 78 E HN 0.372 nan 8.360 nan 0.000 0.453 79 G N 0.619 109.441 108.800 0.036 0.000 2.418 79 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 79 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 79 G C 1.767 176.700 174.900 0.055 0.000 1.158 79 G CA 1.142 46.267 45.100 0.042 0.000 0.771 79 G HN 0.487 nan 8.290 nan 0.000 0.545 80 A N 0.509 123.366 122.820 0.062 0.000 1.902 80 A HA 0.039 4.359 4.320 0.001 0.000 0.217 80 A C 2.385 180.020 177.584 0.083 0.000 1.181 80 A CA 1.543 53.630 52.037 0.084 0.000 0.623 80 A CB -0.458 18.594 19.000 0.088 0.000 0.818 80 A HN 0.427 nan 8.150 nan 0.000 0.443 81 L N -0.497 120.759 121.223 0.055 0.000 2.027 81 L HA -0.120 4.220 4.340 0.001 0.000 0.206 81 L C 2.406 179.298 176.870 0.037 0.000 1.074 81 L CA 1.331 56.193 54.840 0.038 0.000 0.745 81 L CB -0.241 41.822 42.059 0.007 0.000 0.898 81 L HN 0.420 nan 8.230 nan 0.000 0.433 82 L N -0.346 120.898 121.223 0.036 0.000 2.042 82 L HA -0.246 4.094 4.340 0.001 0.000 0.210 82 L C 2.489 179.388 176.870 0.048 0.000 1.076 82 L CA 1.572 56.432 54.840 0.034 0.000 0.749 82 L CB -0.611 41.467 42.059 0.031 0.000 0.893 82 L HN 0.348 nan 8.230 nan 0.000 0.432 83 E N 0.129 120.370 120.200 0.067 0.000 2.077 83 E HA -0.203 4.147 4.350 0.001 0.000 0.193 83 E C 2.326 178.987 176.600 0.102 0.000 0.989 83 E CA 1.195 57.648 56.400 0.089 0.000 0.800 83 E CB -0.189 29.579 29.700 0.114 0.000 0.746 83 E HN 0.490 nan 8.360 nan 0.000 0.452 84 A N 1.523 124.405 122.820 0.103 0.000 1.902 84 A HA -0.239 4.081 4.320 0.001 0.000 0.217 84 A C 2.061 179.670 177.584 0.042 0.000 1.181 84 A CA 1.659 53.754 52.037 0.097 0.000 0.623 84 A CB -0.374 18.674 19.000 0.080 0.000 0.818 84 A HN 0.069 nan 8.150 nan 0.000 0.443 85 K N -0.361 120.054 120.400 0.024 0.000 2.057 85 K HA -0.055 4.265 4.320 0.001 0.000 0.206 85 K C 2.081 178.692 176.600 0.018 0.000 1.050 85 K CA 1.151 57.438 56.287 0.000 0.000 0.935 85 K CB -0.303 32.197 32.500 0.001 0.000 0.715 85 K HN 0.362 nan 8.250 nan 0.000 0.439 86 A N 0.701 123.545 122.820 0.040 0.000 2.015 86 A HA -0.024 4.297 4.320 0.001 0.000 0.219 86 A C 2.127 179.752 177.584 0.068 0.000 1.163 86 A CA 1.569 53.634 52.037 0.046 0.000 0.646 86 A CB -0.474 18.554 19.000 0.047 0.000 0.806 86 A HN 0.451 nan 8.150 nan 0.000 0.448 87 A N -1.800 121.084 122.820 0.106 0.000 2.167 87 A HA 0.395 4.716 4.320 0.001 0.000 0.214 87 A C 1.779 179.516 177.584 0.254 0.000 1.151 87 A CA 1.273 53.420 52.037 0.183 0.000 0.735 87 A CB -0.753 18.404 19.000 0.262 0.000 0.802 87 A HN 1.850 nan 8.150 nan 0.000 0.467 88 G N -1.929 106.935 108.800 0.107 0.000 2.130 88 G HA2 0.131 4.091 3.960 0.001 0.000 0.216 88 G HA3 0.131 4.091 3.960 0.001 0.000 0.216 88 G C 0.516 175.263 174.900 -0.256 0.000 0.999 88 G CA 0.389 45.504 45.100 0.025 0.000 0.686 88 G HN 1.456 nan 8.290 nan 0.000 0.515 92 L N -0.049 121.197 121.223 0.038 0.000 2.358 92 L HA 0.682 5.023 4.340 0.001 0.000 0.268 92 L C -0.474 176.479 176.870 0.139 0.000 1.032 92 L CA -0.676 54.210 54.840 0.076 0.000 0.805 92 L CB 1.453 43.556 42.059 0.074 0.000 1.253 92 L HN 0.610 nan 8.230 nan 0.000 0.452 93 L N 1.975 123.281 121.223 0.139 0.000 2.417 93 L HA 0.546 4.886 4.340 0.001 0.000 0.259 93 L C -0.511 176.553 176.870 0.324 0.000 1.023 93 L CA -0.277 54.638 54.840 0.124 0.000 0.901 93 L CB 1.314 43.275 42.059 -0.163 0.000 1.227 93 L HN 0.712 nan 8.230 nan 0.000 0.454 94 A N 1.982 125.033 122.820 0.385 0.000 2.292 94 A HA 0.729 5.050 4.320 0.001 0.000 0.319 94 A C 0.231 178.163 177.584 0.580 0.000 1.206 94 A CA -0.401 51.909 52.037 0.455 0.000 0.835 94 A CB 0.953 20.186 19.000 0.388 0.000 1.164 94 A HN 0.580 nan 8.150 nan 0.000 0.505 95 T N 0.725 115.531 114.554 0.420 0.000 2.902 95 T HA 0.685 5.036 4.350 0.001 0.000 0.280 95 T C -2.762 172.091 174.700 0.256 0.000 0.992 95 T CA -1.866 60.425 62.100 0.317 0.000 1.015 95 T CB 0.996 69.909 68.868 0.074 0.000 1.044 95 T HN 0.352 nan 8.240 nan 0.000 0.520 96 P HA 0.392 nan 4.420 nan 0.000 0.276 96 P C -2.570 174.680 177.300 -0.084 0.000 1.244 96 P CA -1.575 61.560 63.100 0.059 0.000 0.801 96 P CB -0.538 31.322 31.700 0.267 0.000 1.006 97 P HA 0.143 nan 4.420 nan 0.000 0.268 97 P C 0.434 177.753 177.300 0.031 0.000 1.208 97 P CA 0.310 63.284 63.100 -0.211 0.000 0.777 97 P CB 0.673 32.192 31.700 -0.303 0.000 0.875 98 R N 1.084 121.607 120.500 0.039 0.000 2.107 98 R HA 0.083 4.423 4.340 0.001 0.000 0.195 98 R C 2.012 178.339 176.300 0.046 0.000 1.214 98 R CA 0.228 56.357 56.100 0.050 0.000 1.129 98 R CB -1.089 29.213 30.300 0.003 0.000 1.045 98 R HN 0.383 nan 8.270 nan 0.000 0.489 99 Y N 0.586 120.816 120.300 -0.117 0.000 2.062 99 Y HA -0.292 4.259 4.550 0.001 0.000 0.276 99 Y C 0.849 176.512 175.900 -0.394 0.000 1.189 99 Y CA 1.897 59.814 58.100 -0.305 0.000 1.130 99 Y CB 0.061 38.245 38.460 -0.459 0.000 0.959 99 Y HN 0.096 nan 8.280 nan 0.000 0.499 100 Y N -1.318 119.080 120.300 0.164 0.000 2.708 100 Y HA 0.107 4.657 4.550 0.001 0.000 0.287 100 Y C 1.989 177.917 175.900 0.047 0.000 1.145 100 Y CA -0.223 57.926 58.100 0.081 0.000 1.249 100 Y CB -0.796 37.728 38.460 0.105 0.000 1.152 100 Y HN 0.266 nan 8.280 nan 0.000 0.532 101 H N 0.408 119.508 119.070 0.050 0.000 2.400 101 H HA -0.197 4.360 4.556 0.001 0.000 0.295 101 H C 2.100 177.445 175.328 0.029 0.000 1.118 101 H CA 1.834 57.896 56.048 0.023 0.000 1.256 101 H CB -0.135 29.620 29.762 -0.011 0.000 1.365 101 H HN 0.597 nan 8.280 nan 0.000 0.502 102 G N -1.032 107.850 108.800 0.137 0.000 2.470 102 G HA2 -0.171 3.789 3.960 0.001 0.000 0.220 102 G HA3 -0.171 3.789 3.960 0.001 0.000 0.220 102 G C 1.592 176.504 174.900 0.020 0.000 1.121 102 G CA 0.838 45.987 45.100 0.082 0.000 0.766 102 G HN 0.409 nan 8.290 nan 0.000 0.553 103 S N -0.362 115.355 115.700 0.028 0.000 2.540 103 S HA 0.160 4.631 4.470 0.001 0.000 0.218 103 S C 1.749 176.329 174.600 -0.033 0.000 0.977 103 S CA -0.428 57.778 58.200 0.010 0.000 0.918 103 S CB 0.348 63.572 63.200 0.040 0.000 0.806 103 S HN 0.206 nan 8.310 nan 0.000 0.496 104 L N 2.614 123.782 121.223 -0.093 0.000 2.017 104 L HA 0.104 4.445 4.340 0.001 0.000 0.208 104 L C 1.533 178.347 176.870 -0.093 0.000 1.073 104 L CA 1.998 56.761 54.840 -0.127 0.000 0.745 104 L CB -1.453 40.442 42.059 -0.273 0.000 0.894 104 L HN 0.429 nan 8.230 nan 0.000 0.432 105 G N -1.218 107.522 108.800 -0.099 0.000 2.596 105 G HA2 -0.408 3.553 3.960 0.001 0.000 0.295 105 G HA3 -0.408 3.553 3.960 0.001 0.000 0.295 105 G C 0.937 175.820 174.900 -0.028 0.000 1.240 105 G CA 0.838 45.909 45.100 -0.048 0.000 0.985 105 G HN 1.023 nan 8.290 nan 0.000 0.555 106 A N 0.440 123.259 122.820 -0.002 0.000 2.248 106 A HA 0.392 4.712 4.320 0.001 0.000 0.210 106 A C 2.636 180.240 177.584 0.034 0.000 1.174 106 A CA 1.833 53.883 52.037 0.022 0.000 0.750 106 A CB -0.867 18.148 19.000 0.025 0.000 0.780 106 A HN 2.149 nan 8.150 nan 0.000 0.478 107 G N -0.233 108.574 108.800 0.013 0.000 2.498 107 G HA2 -0.101 3.860 3.960 0.001 0.000 0.219 107 G HA3 -0.101 3.860 3.960 0.001 0.000 0.219 107 G C 1.332 176.264 174.900 0.053 0.000 1.119 107 G CA 1.022 46.137 45.100 0.025 0.000 0.766 107 G HN 0.499 nan 8.290 nan 0.000 0.552 108 L N 0.350 121.600 121.223 0.044 0.000 2.017 108 L HA 0.076 4.417 4.340 0.001 0.000 0.208 108 L C 2.657 179.670 176.870 0.239 0.000 1.073 108 L CA 1.467 56.374 54.840 0.111 0.000 0.745 108 L CB -0.364 41.768 42.059 0.121 0.000 0.894 108 L HN 0.206 nan 8.230 nan 0.000 0.432 109 L N -0.981 120.359 121.223 0.195 0.000 2.056 109 L HA -0.150 4.191 4.340 0.001 0.000 0.207 109 L C 2.758 179.740 176.870 0.186 0.000 1.078 109 L CA 1.102 56.069 54.840 0.212 0.000 0.749 109 L CB -0.615 41.527 42.059 0.138 0.000 0.901 109 L HN 0.225 nan 8.230 nan 0.000 0.433 110 R N -0.933 119.650 120.500 0.138 0.000 2.096 110 R HA -0.217 4.123 4.340 0.001 0.000 0.235 110 R C 2.297 178.667 176.300 0.117 0.000 1.127 110 R CA 1.683 57.850 56.100 0.110 0.000 0.968 110 R CB -0.563 29.788 30.300 0.085 0.000 0.861 110 R HN 0.268 nan 8.270 nan 0.000 0.440 111 Y N 0.511 120.801 120.300 -0.017 0.000 2.089 111 Y HA -0.285 4.265 4.550 0.001 0.000 0.282 111 Y C 1.907 177.746 175.900 -0.102 0.000 1.139 111 Y CA 1.497 59.534 58.100 -0.105 0.000 1.123 111 Y CB -0.650 37.671 38.460 -0.231 0.000 0.980 111 Y HN -0.005 nan 8.280 nan 0.000 0.493 112 Y N 0.391 120.721 120.300 0.051 0.000 2.224 112 Y HA -0.206 4.345 4.550 0.001 0.000 0.289 112 Y C 2.421 178.249 175.900 -0.119 0.000 1.146 112 Y CA 1.592 59.655 58.100 -0.062 0.000 1.182 112 Y CB -0.206 38.284 38.460 0.049 0.000 0.983 112 Y HN 0.232 nan 8.280 nan 0.000 0.524 113 E N -0.131 120.133 120.200 0.106 0.000 2.150 113 E HA -0.181 4.170 4.350 0.001 0.000 0.193 113 E C 2.364 178.973 176.600 0.016 0.000 0.985 113 E CA 0.762 57.201 56.400 0.065 0.000 0.814 113 E CB -0.204 29.577 29.700 0.135 0.000 0.752 113 E HN 0.478 nan 8.360 nan 0.000 0.466 114 A N 1.313 124.118 122.820 -0.025 0.000 1.873 114 A HA -0.139 4.181 4.320 0.001 0.000 0.215 114 A C 2.195 179.723 177.584 -0.095 0.000 1.186 114 A CA 0.988 52.994 52.037 -0.051 0.000 0.616 114 A CB -0.574 18.384 19.000 -0.071 0.000 0.823 114 A HN 0.111 nan 8.150 nan 0.000 0.442 115 L N -0.814 120.302 121.223 -0.179 0.000 2.056 115 L HA -0.150 4.191 4.340 0.001 0.000 0.207 115 L C 3.023 179.828 176.870 -0.108 0.000 1.078 115 L CA 1.058 55.797 54.840 -0.169 0.000 0.749 115 L CB -0.617 41.294 42.059 -0.247 0.000 0.901 115 L HN 0.417 nan 8.230 nan 0.000 0.433 116 A N -0.207 122.532 122.820 -0.136 0.000 2.070 116 A HA -0.222 4.098 4.320 0.001 0.000 0.220 116 A C 2.147 179.680 177.584 -0.085 0.000 1.159 116 A CA 1.623 53.529 52.037 -0.218 0.000 0.656 116 A CB -0.379 18.255 19.000 -0.611 0.000 0.800 116 A HN 0.371 nan 8.150 nan 0.000 0.453 117 E N 0.128 120.324 120.200 -0.007 0.000 2.208 117 E HA -0.064 4.286 4.350 0.001 0.000 0.193 117 E C 0.706 177.321 176.600 0.026 0.000 0.988 117 E CA 0.849 57.288 56.400 0.065 0.000 0.828 117 E CB 0.086 29.820 29.700 0.057 0.000 0.763 117 E HN 0.388 nan 8.360 nan 0.000 0.478 121 L N -1.370 119.747 121.223 -0.177 0.000 2.568 121 L HA 0.718 5.058 4.340 0.001 0.000 0.257 121 L C -1.777 174.942 176.870 -0.253 0.000 1.024 121 L CA -0.653 54.121 54.840 -0.110 0.000 0.854 121 L CB 1.641 43.701 42.059 0.003 0.000 1.460 121 L HN 0.323 nan 8.230 nan 0.000 0.409 122 F N 1.059 120.960 119.950 -0.083 0.000 2.480 122 F HA 0.621 5.148 4.527 0.001 0.000 0.329 122 F C 0.417 176.183 175.800 -0.056 0.000 1.091 122 F CA -0.640 57.282 58.000 -0.130 0.000 0.972 122 F CB 2.008 40.897 39.000 -0.184 0.000 1.150 122 F HN 0.317 nan 8.300 nan 0.000 0.467 123 L N 3.104 124.378 121.223 0.086 0.000 2.439 123 L HA 0.153 4.494 4.340 0.001 0.000 0.269 123 L C -0.826 176.198 176.870 0.256 0.000 1.179 123 L CA -0.251 54.632 54.840 0.072 0.000 0.828 123 L CB 0.545 42.567 42.059 -0.061 0.000 1.106 123 L HN 0.623 nan 8.230 nan 0.000 0.467 124 Y N 2.231 122.670 120.300 0.232 0.000 2.464 124 Y HA 0.213 4.763 4.550 0.001 0.000 0.326 124 Y C -0.509 175.546 175.900 0.259 0.000 0.969 124 Y CA -1.053 57.176 58.100 0.216 0.000 1.270 124 Y CB 0.815 39.392 38.460 0.194 0.000 1.103 124 Y HN 0.562 nan 8.280 nan 0.000 0.491 125 H N 5.071 124.405 119.070 0.439 0.000 2.661 125 H HA 0.381 4.937 4.556 0.001 0.000 0.290 125 H C -1.366 174.073 175.328 0.185 0.000 1.082 125 H CA -0.329 55.866 56.048 0.246 0.000 1.234 125 H CB 1.191 31.090 29.762 0.227 0.000 1.387 125 H HN 0.398 nan 8.280 nan 0.000 0.476 126 V N 9.122 128.909 119.914 -0.211 0.000 2.464 126 V HA 0.261 4.381 4.120 0.001 0.000 0.255 126 V C -1.996 173.921 176.094 -0.296 0.000 0.946 126 V CA -1.516 60.627 62.300 -0.261 0.000 0.988 126 V CB 1.351 33.001 31.823 -0.288 0.000 1.210 126 V HN 0.709 nan 8.190 nan 0.000 0.523 127 P HA -0.230 nan 4.420 nan 0.000 0.218 127 P C 1.125 178.328 177.300 -0.162 0.000 1.146 127 P CA 1.380 64.327 63.100 -0.255 0.000 0.813 127 P CB 0.476 32.018 31.700 -0.263 0.000 0.778 128 Q N -0.490 119.222 119.800 -0.147 0.000 2.181 128 Q HA -0.118 4.222 4.340 0.001 0.000 0.205 128 Q C 2.092 178.038 176.000 -0.090 0.000 0.980 128 Q CA 1.484 57.230 55.803 -0.094 0.000 0.862 128 Q CB -0.456 28.241 28.738 -0.068 0.000 0.905 128 Q HN 0.415 nan 8.270 nan 0.000 0.429 129 N N -1.319 117.310 118.700 -0.118 0.000 2.508 129 N HA -0.029 4.712 4.740 0.001 0.000 0.186 129 N C 1.775 177.219 175.510 -0.111 0.000 1.034 129 N CA 1.601 54.584 53.050 -0.112 0.000 0.885 129 N CB -0.071 38.332 38.487 -0.140 0.000 1.135 129 N HN 0.373 nan 8.380 nan 0.000 0.435 130 T N -0.439 114.033 114.554 -0.137 0.000 2.951 130 T HA 0.026 4.376 4.350 0.001 0.000 0.268 130 T C 0.705 175.336 174.700 -0.114 0.000 1.073 130 T CA 0.706 62.735 62.100 -0.118 0.000 1.134 130 T CB -0.090 68.705 68.868 -0.121 0.000 0.884 130 T HN 0.189 nan 8.240 nan 0.000 0.479 131 K N 0.267 120.595 120.400 -0.119 0.000 3.088 131 K HA -0.128 4.192 4.320 0.001 0.000 0.273 131 K C -0.120 176.391 176.600 -0.149 0.000 1.111 131 K CA 0.558 56.777 56.287 -0.114 0.000 0.803 131 K CB -2.559 29.884 32.500 -0.095 0.000 1.226 131 K HN 0.681 nan 8.250 nan 0.000 0.485 132 V N -3.176 116.628 119.914 -0.185 0.000 3.007 132 V HA 0.626 4.746 4.120 0.001 0.000 0.311 132 V C -0.292 175.695 176.094 -0.179 0.000 1.120 132 V CA -1.190 60.907 62.300 -0.338 0.000 0.980 132 V CB 2.410 33.833 31.823 -0.666 0.000 1.033 132 V HN 0.089 nan 8.190 nan 0.000 0.429 133 D N 1.361 121.657 120.400 -0.173 0.000 2.340 133 D HA 0.609 5.249 4.640 0.001 0.000 0.251 133 D C -0.873 175.500 176.300 0.122 0.000 1.080 133 D CA -0.342 53.700 54.000 0.069 0.000 0.971 133 D CB 1.818 42.649 40.800 0.051 0.000 1.137 133 D HN 0.768 nan 8.370 nan 0.000 0.475 134 L N 3.080 124.343 121.223 0.067 0.000 2.462 134 L HA 0.477 4.817 4.340 0.001 0.000 0.255 134 L C -2.595 174.224 176.870 -0.084 0.000 1.076 134 L CA -1.864 53.002 54.840 0.044 0.000 0.920 134 L CB 1.144 43.228 42.059 0.042 0.000 1.214 134 L HN 0.253 nan 8.230 nan 0.000 0.472 135 P HA 0.012 nan 4.420 nan 0.000 0.264 135 P C 1.127 178.361 177.300 -0.109 0.000 1.179 135 P CA 0.318 63.380 63.100 -0.063 0.000 0.763 135 P CB 0.674 32.368 31.700 -0.011 0.000 0.806 136 L N 1.907 122.998 121.223 -0.221 0.000 2.191 136 L HA -0.211 4.130 4.340 0.001 0.000 0.212 136 L C 1.942 178.687 176.870 -0.208 0.000 1.103 136 L CA 1.554 56.181 54.840 -0.354 0.000 0.769 136 L CB -0.568 40.944 42.059 -0.912 0.000 0.908 136 L HN 0.378 nan 8.230 nan 0.000 0.438 137 E N 0.415 120.533 120.200 -0.136 0.000 2.077 137 E HA -0.193 4.157 4.350 0.001 0.000 0.193 137 E C 2.298 178.898 176.600 -0.000 0.000 0.989 137 E CA 1.433 57.812 56.400 -0.036 0.000 0.800 137 E CB -0.331 29.356 29.700 -0.021 0.000 0.746 137 E HN 0.452 nan 8.360 nan 0.000 0.452 138 A N 0.367 123.188 122.820 0.001 0.000 1.898 138 A HA -0.124 4.197 4.320 0.001 0.000 0.216 138 A C 2.460 180.047 177.584 0.006 0.000 1.181 138 A CA 1.277 53.332 52.037 0.030 0.000 0.620 138 A CB -0.649 18.391 19.000 0.067 0.000 0.819 138 A HN 0.148 nan 8.150 nan 0.000 0.442 139 V N 0.136 120.045 119.914 -0.009 0.000 2.343 139 V HA -0.283 3.837 4.120 0.001 0.000 0.247 139 V C 2.511 178.533 176.094 -0.120 0.000 1.051 139 V CA 2.375 64.647 62.300 -0.045 0.000 1.036 139 V CB -0.733 31.118 31.823 0.046 0.000 0.654 139 V HN 0.802 nan 8.190 nan 0.000 0.451 140 E N 0.228 120.421 120.200 -0.011 0.000 2.150 140 E HA -0.171 4.180 4.350 0.001 0.000 0.193 140 E C 2.161 178.739 176.600 -0.038 0.000 0.985 140 E CA 1.161 57.554 56.400 -0.011 0.000 0.814 140 E CB -0.205 29.580 29.700 0.142 0.000 0.752 140 E HN 0.578 nan 8.360 nan 0.000 0.466 141 A N 0.506 123.322 122.820 -0.007 0.000 1.968 141 A HA -0.052 4.269 4.320 0.001 0.000 0.217 141 A C 2.053 179.645 177.584 0.013 0.000 1.169 141 A CA 0.775 52.819 52.037 0.011 0.000 0.638 141 A CB -0.309 18.710 19.000 0.032 0.000 0.812 141 A HN 0.302 nan 8.150 nan 0.000 0.446 142 L N -1.118 120.101 121.223 -0.006 0.000 2.270 142 L HA 0.016 4.356 4.340 0.001 0.000 0.210 142 L C 2.927 179.807 176.870 0.016 0.000 1.104 142 L CA 0.590 55.440 54.840 0.018 0.000 0.804 142 L CB -0.400 41.644 42.059 -0.025 0.000 0.937 142 L HN 0.384 nan 8.230 nan 0.000 0.450 143 A N 1.077 123.829 122.820 -0.115 0.000 1.948 143 A HA -0.158 4.163 4.320 0.001 0.000 0.220 143 A C -0.080 177.509 177.584 0.010 0.000 1.177 143 A CA 1.764 53.696 52.037 -0.176 0.000 0.636 143 A CB -1.678 16.994 19.000 -0.547 0.000 0.815 143 A HN 0.290 nan 8.150 nan 0.000 0.449 144 P HA -0.097 nan 4.420 nan 0.000 0.223 144 P C 0.515 177.858 177.300 0.070 0.000 1.151 144 P CA 0.636 63.754 63.100 0.030 0.000 0.787 144 P CB -0.154 31.549 31.700 0.005 0.000 0.788 145 H N 0.731 119.806 119.070 0.007 0.000 3.107 145 H HA 0.007 4.564 4.556 0.001 0.000 0.301 145 H C -1.371 173.957 175.328 0.001 0.000 0.981 145 H CA -1.257 54.795 56.048 0.007 0.000 1.443 145 H CB 0.563 30.332 29.762 0.012 0.000 1.479 145 H HN -0.034 nan 8.280 nan 0.000 0.564 146 P HA -0.140 nan 4.420 nan 0.000 0.216 146 P C 0.734 178.127 177.300 0.156 0.000 1.150 146 P CA 1.595 64.774 63.100 0.131 0.000 0.843 146 P CB 0.253 31.975 31.700 0.036 0.000 0.787 147 N N -1.316 117.570 118.700 0.310 0.000 2.398 147 N HA 0.057 4.797 4.740 0.001 0.000 0.188 147 N C -0.514 174.909 175.510 -0.145 0.000 1.122 147 N CA -0.159 52.903 53.050 0.020 0.000 0.866 147 N CB 0.297 38.782 38.487 -0.003 0.000 0.970 147 N HN -0.072 nan 8.380 nan 0.000 0.462 148 V N 2.746 122.598 119.914 -0.104 0.000 2.258 148 V HA 0.117 4.237 4.120 0.001 0.000 0.258 148 V C 1.254 177.232 176.094 -0.194 0.000 1.121 148 V CA -0.050 62.158 62.300 -0.153 0.000 0.942 148 V CB 0.563 32.365 31.823 -0.035 0.000 1.170 148 V HN 0.288 nan 8.190 nan 0.000 0.487 149 L N 2.824 123.759 121.223 -0.479 0.000 2.127 149 L HA 0.116 4.457 4.340 0.001 0.000 0.211 149 L C 1.365 177.791 176.870 -0.742 0.000 1.089 149 L CA 1.581 56.027 54.840 -0.657 0.000 0.757 149 L CB -0.397 41.005 42.059 -1.095 0.000 0.899 149 L HN 0.765 nan 8.230 nan 0.000 0.434 150 G N -1.070 107.168 108.800 -0.937 0.000 2.441 150 G HA2 0.352 4.313 3.960 0.001 0.000 0.225 150 G HA3 0.352 4.313 3.960 0.001 0.000 0.225 150 G C -1.885 172.582 174.900 -0.722 0.000 1.200 150 G CA -0.257 44.081 45.100 -1.270 0.000 0.947 150 G HN -0.057 nan 8.290 nan 0.000 0.484 151 I N 0.140 120.488 120.570 -0.369 0.000 2.775 151 I HA 0.622 4.793 4.170 0.001 0.000 0.295 151 I C -1.301 174.840 176.117 0.041 0.000 1.287 151 I CA -0.901 60.363 61.300 -0.061 0.000 1.029 151 I CB 2.244 40.182 38.000 -0.103 0.000 1.282 151 I HN 0.535 nan 8.210 nan 0.000 0.426 152 K N 5.786 126.215 120.400 0.048 0.000 2.293 152 K HA 0.279 4.599 4.320 0.001 0.000 0.267 152 K C -1.355 175.366 176.600 0.202 0.000 1.010 152 K CA -0.472 55.826 56.287 0.017 0.000 0.875 152 K CB 0.877 33.205 32.500 -0.286 0.000 1.106 152 K HN 0.493 nan 8.250 nan 0.000 0.450 153 D N 2.885 123.438 120.400 0.254 0.000 2.414 153 D HA 0.163 4.803 4.640 0.001 0.000 0.232 153 D C -0.354 176.105 176.300 0.265 0.000 1.070 153 D CA -0.291 53.919 54.000 0.349 0.000 0.839 153 D CB 1.625 42.697 40.800 0.453 0.000 1.079 153 D HN 0.500 nan 8.370 nan 0.000 0.521 154 S N 1.063 116.894 115.700 0.218 0.000 2.556 154 S HA -0.068 4.402 4.470 0.001 0.000 0.216 154 S C 1.960 176.593 174.600 0.055 0.000 0.970 154 S CA 0.049 58.342 58.200 0.154 0.000 0.912 154 S CB 0.276 63.566 63.200 0.151 0.000 0.790 154 S HN 0.597 nan 8.310 nan 0.000 0.504 155 S N 1.776 117.482 115.700 0.009 0.000 2.400 155 S HA 0.024 4.494 4.470 0.001 0.000 0.232 155 S C 1.875 176.360 174.600 -0.190 0.000 1.025 155 S CA 1.215 59.367 58.200 -0.080 0.000 0.993 155 S CB -0.815 62.400 63.200 0.025 0.000 0.808 155 S HN 0.878 nan 8.310 nan 0.000 0.478 156 G N 1.046 109.706 108.800 -0.234 0.000 2.159 156 G HA2 -0.242 3.719 3.960 0.001 0.000 0.256 156 G HA3 -0.242 3.719 3.960 0.001 0.000 0.256 156 G C -0.218 174.560 174.900 -0.205 0.000 0.977 156 G CA 0.253 45.026 45.100 -0.544 0.000 0.652 156 G HN 0.713 nan 8.290 nan 0.000 0.531 157 D N 0.874 121.230 120.400 -0.072 0.000 2.479 157 D HA 0.384 5.025 4.640 0.001 0.000 0.218 157 D C 1.800 178.096 176.300 -0.006 0.000 1.131 157 D CA -0.676 53.308 54.000 -0.026 0.000 0.916 157 D CB -0.095 40.707 40.800 0.004 0.000 1.022 157 D HN 0.185 nan 8.370 nan 0.000 0.515 158 L N 2.128 123.349 121.223 -0.003 0.000 2.549 158 L HA -0.072 4.269 4.340 0.001 0.000 0.229 158 L C 1.955 178.813 176.870 -0.021 0.000 1.158 158 L CA 0.218 55.061 54.840 0.005 0.000 0.842 158 L CB -0.258 41.814 42.059 0.021 0.000 0.952 158 L HN 0.267 nan 8.230 nan 0.000 0.452 159 S N 0.001 115.682 115.700 -0.032 0.000 2.402 159 S HA -0.101 4.370 4.470 0.001 0.000 0.229 159 S C 2.078 176.624 174.600 -0.089 0.000 1.021 159 S CA 1.017 59.194 58.200 -0.038 0.000 0.974 159 S CB -0.024 63.155 63.200 -0.035 0.000 0.800 159 S HN 0.449 nan 8.310 nan 0.000 0.484 160 R N 0.700 121.106 120.500 -0.157 0.000 2.075 160 R HA 0.042 4.382 4.340 0.001 0.000 0.232 160 R C 2.048 177.928 176.300 -0.699 0.000 1.126 160 R CA 1.091 56.959 56.100 -0.387 0.000 0.963 160 R CB -0.375 29.768 30.300 -0.261 0.000 0.858 160 R HN 0.323 nan 8.270 nan 0.000 0.435 161 I N 0.957 121.345 120.570 -0.304 0.000 2.226 161 I HA -0.217 3.954 4.170 0.001 0.000 0.245 161 I C 2.516 178.601 176.117 -0.053 0.000 1.100 161 I CA 1.399 62.645 61.300 -0.091 0.000 1.374 161 I CB -1.370 36.673 38.000 0.072 0.000 1.057 161 I HN 0.155 nan 8.210 nan 0.000 0.413 162 A N 0.590 123.382 122.820 -0.046 0.000 1.933 162 A HA -0.256 4.064 4.320 0.001 0.000 0.218 162 A C 2.310 179.896 177.584 0.002 0.000 1.175 162 A CA 1.378 53.414 52.037 -0.003 0.000 0.628 162 A CB -1.034 17.969 19.000 0.004 0.000 0.814 162 A HN 0.403 nan 8.150 nan 0.000 0.444 163 F N -0.213 119.623 119.950 -0.190 0.000 2.075 163 F HA -0.204 4.324 4.527 0.001 0.000 0.297 163 F C 2.131 177.909 175.800 -0.036 0.000 1.113 163 F CA 1.837 59.745 58.000 -0.153 0.000 1.218 163 F CB -0.426 38.431 39.000 -0.239 0.000 0.984 163 F HN 0.309 nan 8.300 nan 0.000 0.472 164 Y N 0.797 121.218 120.300 0.201 0.000 2.165 164 Y HA -0.282 4.269 4.550 0.001 0.000 0.286 164 Y C 2.757 178.655 175.900 -0.004 0.000 1.155 164 Y CA 1.532 59.702 58.100 0.116 0.000 1.164 164 Y CB -1.660 36.976 38.460 0.293 0.000 0.978 164 Y HN 0.293 nan 8.280 nan 0.000 0.513 165 Q N 0.037 119.932 119.800 0.158 0.000 2.084 165 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 165 Q C 2.301 178.295 176.000 -0.009 0.000 0.978 165 Q CA 1.754 57.603 55.803 0.078 0.000 0.844 165 Q CB -0.238 28.539 28.738 0.064 0.000 0.898 165 Q HN 0.458 nan 8.270 nan 0.000 0.426 166 A N 0.248 123.019 122.820 -0.082 0.000 1.975 166 A HA -0.005 4.316 4.320 0.001 0.000 0.215 166 A C 1.852 179.320 177.584 -0.192 0.000 1.170 166 A CA 0.809 52.774 52.037 -0.120 0.000 0.656 166 A CB 0.003 18.933 19.000 -0.117 0.000 0.821 166 A HN 0.296 nan 8.150 nan 0.000 0.449 167 R N -1.453 118.840 120.500 -0.345 0.000 2.344 167 R HA 0.367 4.707 4.340 0.001 0.000 0.209 167 R C -0.610 175.540 176.300 -0.249 0.000 0.886 167 R CA -0.014 55.857 56.100 -0.380 0.000 1.040 167 R CB 0.301 30.155 30.300 -0.743 0.000 1.114 167 R HN 0.325 nan 8.270 nan 0.000 0.547 168 L N 1.796 122.919 121.223 -0.167 0.000 2.313 168 L HA 0.401 4.742 4.340 0.001 0.000 0.283 168 L C -0.343 176.546 176.870 0.031 0.000 1.013 168 L CA -0.598 54.194 54.840 -0.081 0.000 0.816 168 L CB 1.854 43.840 42.059 -0.123 0.000 1.236 168 L HN -0.067 nan 8.230 nan 0.000 0.419 169 Q N 1.533 121.349 119.800 0.027 0.000 2.241 169 Q HA 0.346 4.686 4.340 0.001 0.000 0.262 169 Q C -0.429 175.634 176.000 0.105 0.000 1.014 169 Q CA -0.872 54.968 55.803 0.061 0.000 0.885 169 Q CB 1.851 30.604 28.738 0.025 0.000 1.311 169 Q HN 0.495 nan 8.270 nan 0.000 0.461 170 E N 0.300 120.561 120.200 0.101 0.000 2.440 170 E HA -0.250 4.101 4.350 0.001 0.000 0.246 170 E C -1.291 175.429 176.600 0.199 0.000 1.165 170 E CA 0.552 57.015 56.400 0.105 0.000 0.726 170 E CB -1.019 28.727 29.700 0.076 0.000 1.271 170 E HN 0.354 nan 8.360 nan 0.000 0.397 171 F N 0.417 120.362 119.950 -0.007 0.000 2.745 171 F HA 0.301 4.829 4.527 0.001 0.000 0.343 171 F C -0.041 175.768 175.800 0.014 0.000 1.196 171 F CA -0.853 57.136 58.000 -0.019 0.000 1.021 171 F CB 0.844 39.825 39.000 -0.031 0.000 1.297 171 F HN -0.226 nan 8.300 nan 0.000 0.486 172 R N 4.625 124.984 120.500 -0.236 0.000 2.248 172 R HA 0.464 4.804 4.340 0.001 0.000 0.328 172 R C -1.015 175.210 176.300 -0.126 0.000 1.067 172 R CA -0.506 55.552 56.100 -0.071 0.000 0.924 172 R CB 1.179 31.568 30.300 0.149 0.000 1.013 172 R HN 0.299 nan 8.270 nan 0.000 0.454 173 V N 4.946 124.798 119.914 -0.104 0.000 2.394 173 V HA 0.245 4.366 4.120 0.001 0.000 0.282 173 V C -0.691 175.295 176.094 -0.180 0.000 1.031 173 V CA -0.562 61.692 62.300 -0.076 0.000 0.881 173 V CB 0.648 32.521 31.823 0.082 0.000 0.982 173 V HN 0.585 nan 8.190 nan 0.000 0.451 174 Y N 2.145 122.428 120.300 -0.028 0.000 2.376 174 Y HA 0.504 5.055 4.550 0.001 0.000 0.340 174 Y C 0.566 176.489 175.900 0.038 0.000 0.965 174 Y CA -0.292 57.788 58.100 -0.034 0.000 1.078 174 Y CB 2.257 40.601 38.460 -0.193 0.000 1.193 174 Y HN 0.596 nan 8.280 nan 0.000 0.452 175 T N 1.338 116.013 114.554 0.201 0.000 2.875 175 T HA 0.482 4.832 4.350 0.001 0.000 0.284 175 T C 0.837 175.638 174.700 0.168 0.000 0.995 175 T CA -0.160 62.069 62.100 0.215 0.000 1.060 175 T CB 0.720 69.739 68.868 0.253 0.000 0.967 175 T HN 0.883 nan 8.240 nan 0.000 0.476 176 G N 1.792 110.686 108.800 0.157 0.000 3.453 176 G HA2 0.130 4.090 3.960 0.001 0.000 0.263 176 G HA3 0.130 4.090 3.960 0.001 0.000 0.263 176 G C 0.013 174.968 174.900 0.092 0.000 1.060 176 G CA -0.156 44.996 45.100 0.086 0.000 0.793 176 G HN 0.777 nan 8.290 nan 0.000 0.532 177 H N 0.739 119.826 119.070 0.029 0.000 2.661 177 H HA 0.614 5.171 4.556 0.001 0.000 0.290 177 H C 1.227 176.565 175.328 0.017 0.000 1.082 177 H CA -0.082 55.980 56.048 0.023 0.000 1.234 177 H CB 1.437 31.240 29.762 0.069 0.000 1.387 177 H HN -0.001 nan 8.280 nan 0.000 0.476 178 A N 6.198 128.815 122.820 -0.338 0.000 1.902 178 A HA -0.019 4.301 4.320 0.001 0.000 0.217 178 A C -0.437 177.076 177.584 -0.118 0.000 1.181 178 A CA 0.944 52.811 52.037 -0.282 0.000 0.623 178 A CB -1.099 17.697 19.000 -0.340 0.000 0.818 178 A HN 0.626 nan 8.150 nan 0.000 0.443 179 P HA -0.102 nan 4.420 nan 0.000 0.219 179 P C 1.009 178.451 177.300 0.237 0.000 1.146 179 P CA 1.914 64.976 63.100 -0.063 0.000 0.808 179 P CB -0.111 31.470 31.700 -0.199 0.000 0.779 180 T N -6.270 108.438 114.554 0.256 0.000 3.174 180 T HA 0.172 4.522 4.350 0.001 0.000 0.269 180 T C 1.137 175.997 174.700 0.267 0.000 1.017 180 T CA -0.470 61.812 62.100 0.302 0.000 0.899 180 T CB -0.999 68.081 68.868 0.353 0.000 1.077 180 T HN -0.184 nan 8.240 nan 0.000 0.552 181 F N 2.395 122.400 119.950 0.092 0.000 2.063 181 F HA -0.104 4.423 4.527 0.001 0.000 0.298 181 F C 1.768 177.559 175.800 -0.016 0.000 1.109 181 F CA 1.212 59.243 58.000 0.052 0.000 1.212 181 F CB -0.752 38.311 39.000 0.105 0.000 0.973 181 F HN 0.302 nan 8.300 nan 0.000 0.480 182 L N 0.519 121.689 121.223 -0.088 0.000 2.131 182 L HA 0.002 4.343 4.340 0.001 0.000 0.210 182 L C 2.459 179.161 176.870 -0.279 0.000 1.092 182 L CA 2.125 56.794 54.840 -0.284 0.000 0.759 182 L CB -1.569 40.432 42.059 -0.097 0.000 0.903 182 L HN 0.219 nan 8.230 nan 0.000 0.435 183 G N -1.214 107.522 108.800 -0.106 0.000 2.402 183 G HA2 -0.215 3.745 3.960 0.001 0.000 0.216 183 G HA3 -0.215 3.745 3.960 0.001 0.000 0.216 183 G C 1.600 176.430 174.900 -0.116 0.000 1.162 183 G CA 0.713 45.768 45.100 -0.075 0.000 0.777 183 G HN 0.609 nan 8.290 nan 0.000 0.539 184 A N 0.613 123.372 122.820 -0.101 0.000 1.902 184 A HA 0.116 4.437 4.320 0.001 0.000 0.217 184 A C 2.427 179.869 177.584 -0.237 0.000 1.181 184 A CA 1.167 53.154 52.037 -0.084 0.000 0.623 184 A CB -0.384 18.634 19.000 0.030 0.000 0.818 184 A HN 0.349 nan 8.150 nan 0.000 0.443 185 L N -0.783 120.136 121.223 -0.507 0.000 2.046 185 L HA -0.209 4.132 4.340 0.001 0.000 0.208 185 L C 3.088 179.475 176.870 -0.805 0.000 1.077 185 L CA 1.113 55.472 54.840 -0.801 0.000 0.747 185 L CB -0.620 40.639 42.059 -1.335 0.000 0.896 185 L HN 0.444 nan 8.230 nan 0.000 0.432 186 A N -0.078 122.343 122.820 -0.665 0.000 1.972 186 A HA -0.119 4.202 4.320 0.001 0.000 0.219 186 A C 1.958 179.526 177.584 -0.026 0.000 1.169 186 A CA 1.230 53.154 52.037 -0.188 0.000 0.635 186 A CB -0.561 18.400 19.000 -0.064 0.000 0.810 186 A HN 0.415 nan 8.150 nan 0.000 0.446 187 L N -0.902 120.275 121.223 -0.076 0.000 2.688 187 L HA 0.272 4.612 4.340 0.001 0.000 0.234 187 L C 1.480 178.359 176.870 0.015 0.000 1.192 187 L CA 0.414 55.249 54.840 -0.008 0.000 0.984 187 L CB -0.240 41.816 42.059 -0.004 0.000 1.232 187 L HN 0.579 nan 8.230 nan 0.000 0.465 188 G N -0.335 108.468 108.800 0.005 0.000 2.175 188 G HA2 -0.280 3.681 3.960 0.001 0.000 0.244 188 G HA3 -0.280 3.681 3.960 0.001 0.000 0.244 188 G C 0.501 175.401 174.900 -0.001 0.000 0.982 188 G CA -0.048 45.072 45.100 0.033 0.000 0.641 188 G HN 0.521 nan 8.290 nan 0.000 0.527 189 A N 0.331 123.119 122.820 -0.053 0.000 2.540 189 A HA 0.538 4.859 4.320 0.001 0.000 0.239 189 A C 1.203 178.678 177.584 -0.181 0.000 1.061 189 A CA 1.364 53.342 52.037 -0.098 0.000 0.758 189 A CB 0.283 19.232 19.000 -0.084 0.000 0.991 189 A HN 0.670 nan 8.150 nan 0.000 0.502 190 E N 1.543 121.549 120.200 -0.322 0.000 2.208 190 E HA 0.184 4.535 4.350 0.001 0.000 0.193 190 E C 0.894 177.256 176.600 -0.396 0.000 0.988 190 E CA 0.962 57.145 56.400 -0.361 0.000 0.828 190 E CB 0.064 29.482 29.700 -0.470 0.000 0.763 190 E HN 0.964 nan 8.360 nan 0.000 0.478 191 G N -1.421 107.047 108.800 -0.553 0.000 2.364 191 G HA2 0.429 4.389 3.960 0.001 0.000 0.286 191 G HA3 0.429 4.389 3.960 0.001 0.000 0.286 191 G C -1.013 174.014 174.900 0.212 0.000 1.241 191 G CA -0.439 44.615 45.100 -0.076 0.000 0.887 191 G HN 0.236 nan 8.290 nan 0.000 0.484 192 G N -0.800 108.251 108.800 0.419 0.000 2.638 192 G HA2 0.599 4.560 3.960 0.001 0.000 0.302 192 G HA3 0.599 4.560 3.960 0.001 0.000 0.302 192 G C -1.111 173.821 174.900 0.053 0.000 1.365 192 G CA -0.555 44.680 45.100 0.224 0.000 0.987 192 G HN 0.631 nan 8.290 nan 0.000 0.495 193 I N 2.683 123.242 120.570 -0.018 0.000 2.412 193 I HA 0.298 4.469 4.170 0.001 0.000 0.279 193 I C -0.640 175.373 176.117 -0.173 0.000 1.063 193 I CA -0.277 60.936 61.300 -0.144 0.000 1.193 193 I CB 0.817 38.686 38.000 -0.217 0.000 1.370 193 I HN 0.067 nan 8.210 nan 0.000 0.479 194 L N 4.189 125.250 121.223 -0.270 0.000 2.341 194 L HA 0.580 4.921 4.340 0.001 0.000 0.278 194 L C 1.282 177.990 176.870 -0.270 0.000 1.005 194 L CA -0.482 54.153 54.840 -0.343 0.000 0.818 194 L CB 1.951 43.605 42.059 -0.674 0.000 1.259 194 L HN 0.545 nan 8.230 nan 0.000 0.418 195 A N 2.553 125.255 122.820 -0.196 0.000 1.978 195 A HA -0.139 4.182 4.320 0.001 0.000 0.220 195 A C 2.233 179.739 177.584 -0.130 0.000 1.170 195 A CA 1.941 53.901 52.037 -0.130 0.000 0.636 195 A CB -0.427 18.513 19.000 -0.099 0.000 0.810 195 A HN 0.902 nan 8.150 nan 0.000 0.448 196 A N -0.453 122.243 122.820 -0.207 0.000 2.121 196 A HA 0.263 4.583 4.320 0.001 0.000 0.218 196 A C 2.216 179.755 177.584 -0.074 0.000 1.154 196 A CA 1.521 53.489 52.037 -0.115 0.000 0.679 196 A CB -0.669 18.241 19.000 -0.151 0.000 0.795 196 A HN 1.040 nan 8.150 nan 0.000 0.458 197 A N -0.111 122.571 122.820 -0.230 0.000 2.209 197 A HA -0.056 4.265 4.320 0.001 0.000 0.212 197 A C 1.592 179.173 177.584 -0.005 0.000 1.158 197 A CA 1.233 53.213 52.037 -0.094 0.000 0.742 197 A CB -0.640 18.248 19.000 -0.186 0.000 0.790 197 A HN 0.650 nan 8.150 nan 0.000 0.472 198 N N -0.559 118.135 118.700 -0.010 0.000 2.409 198 N HA 0.059 4.800 4.740 0.001 0.000 0.179 198 N C 1.368 176.917 175.510 0.065 0.000 1.032 198 N CA 0.920 53.981 53.050 0.018 0.000 0.898 198 N CB -0.039 38.455 38.487 0.010 0.000 0.971 198 N HN 0.492 nan 8.380 nan 0.000 0.441 199 L N -1.351 119.932 121.223 0.101 0.000 2.362 199 L HA 0.359 4.700 4.340 0.001 0.000 0.204 199 L C 0.666 177.625 176.870 0.148 0.000 1.060 199 L CA 0.139 55.064 54.840 0.141 0.000 0.827 199 L CB 0.169 42.344 42.059 0.192 0.000 1.027 199 L HN -0.008 nan 8.230 nan 0.000 0.474 200 A N 0.058 122.982 122.820 0.174 0.000 3.214 200 A HA 0.375 4.695 4.320 0.001 0.000 0.304 200 A C -1.778 175.921 177.584 0.190 0.000 0.969 200 A CA -0.916 51.220 52.037 0.166 0.000 0.986 200 A CB -0.239 18.814 19.000 0.089 0.000 1.073 200 A HN -0.014 nan 8.150 nan 0.000 0.487 201 P HA -0.232 nan 4.420 nan 0.000 0.216 201 P C 1.277 178.661 177.300 0.141 0.000 1.150 201 P CA 1.189 64.374 63.100 0.142 0.000 0.843 201 P CB 0.170 31.923 31.700 0.088 0.000 0.787 202 R N -0.345 120.252 120.500 0.161 0.000 2.115 202 R HA 0.029 4.369 4.340 0.001 0.000 0.230 202 R C 2.532 178.907 176.300 0.125 0.000 1.111 202 R CA 1.210 57.433 56.100 0.205 0.000 0.976 202 R CB -0.736 29.747 30.300 0.304 0.000 0.870 202 R HN 0.170 nan 8.270 nan 0.000 0.445 203 A N 0.296 123.050 122.820 -0.110 0.000 1.873 203 A HA -0.154 4.167 4.320 0.001 0.000 0.215 203 A C 1.678 178.918 177.584 -0.574 0.000 1.186 203 A CA 1.058 52.590 52.037 -0.842 0.000 0.616 203 A CB -0.603 17.750 19.000 -1.077 0.000 0.823 203 A HN 0.270 nan 8.150 nan 0.000 0.442 204 Y N -0.363 119.823 120.300 -0.189 0.000 2.293 204 Y HA -0.140 4.410 4.550 0.001 0.000 0.291 204 Y C 2.537 178.472 175.900 0.058 0.000 1.137 204 Y CA 1.673 59.725 58.100 -0.080 0.000 1.202 204 Y CB -0.266 38.065 38.460 -0.214 0.000 0.990 204 Y HN 0.347 nan 8.280 nan 0.000 0.537 205 R N 0.800 121.384 120.500 0.139 0.000 2.075 205 R HA -0.098 4.243 4.340 0.001 0.000 0.232 205 R C 2.251 178.599 176.300 0.079 0.000 1.126 205 R CA 1.494 57.674 56.100 0.133 0.000 0.963 205 R CB -0.796 29.570 30.300 0.109 0.000 0.858 205 R HN 0.203 nan 8.270 nan 0.000 0.435 206 A N 0.676 123.499 122.820 0.006 0.000 1.933 206 A HA -0.104 4.217 4.320 0.001 0.000 0.218 206 A C 2.015 179.551 177.584 -0.080 0.000 1.175 206 A CA 1.453 53.447 52.037 -0.072 0.000 0.628 206 A CB -0.721 18.269 19.000 -0.016 0.000 0.814 206 A HN 0.381 nan 8.150 nan 0.000 0.444 207 L N -0.608 120.633 121.223 0.030 0.000 2.017 207 L HA -0.099 4.241 4.340 0.001 0.000 0.208 207 L C 2.218 179.198 176.870 0.184 0.000 1.073 207 L CA 2.107 57.043 54.840 0.160 0.000 0.745 207 L CB -0.830 41.328 42.059 0.165 0.000 0.894 207 L HN 0.354 nan 8.230 nan 0.000 0.432 208 L N -0.306 121.042 121.223 0.208 0.000 2.046 208 L HA -0.200 4.141 4.340 0.001 0.000 0.208 208 L C 2.091 179.056 176.870 0.158 0.000 1.077 208 L CA 1.959 56.901 54.840 0.170 0.000 0.747 208 L CB -1.108 41.093 42.059 0.237 0.000 0.896 208 L HN 0.317 nan 8.230 nan 0.000 0.432 209 D N -1.307 119.144 120.400 0.086 0.000 2.097 209 D HA -0.196 4.445 4.640 0.001 0.000 0.195 209 D C 2.109 178.441 176.300 0.053 0.000 0.989 209 D CA 1.373 55.391 54.000 0.030 0.000 0.827 209 D CB -0.303 40.465 40.800 -0.055 0.000 0.966 209 D HN 0.469 nan 8.370 nan 0.000 0.456 210 H N -0.362 118.767 119.070 0.098 0.000 2.319 210 H HA -0.145 4.412 4.556 0.001 0.000 0.297 210 H C 2.093 177.466 175.328 0.075 0.000 1.097 210 H CA 0.922 57.017 56.048 0.079 0.000 1.285 210 H CB -0.766 29.046 29.762 0.083 0.000 1.368 210 H HN 0.191 nan 8.280 nan 0.000 0.495 211 F N 1.726 121.741 119.950 0.108 0.000 2.075 211 F HA -0.167 4.361 4.527 0.001 0.000 0.297 211 F C 2.602 178.410 175.800 0.014 0.000 1.113 211 F CA 1.301 59.316 58.000 0.025 0.000 1.218 211 F CB -0.139 38.834 39.000 -0.044 0.000 0.984 211 F HN -0.124 nan 8.300 nan 0.000 0.472 212 R N 0.622 121.139 120.500 0.028 0.000 2.105 212 R HA -0.134 4.206 4.340 0.001 0.000 0.239 212 R C 1.836 178.064 176.300 -0.120 0.000 1.135 212 R CA 1.539 57.597 56.100 -0.070 0.000 0.967 212 R CB -0.487 29.841 30.300 0.047 0.000 0.861 212 R HN 0.260 nan 8.270 nan 0.000 0.442 213 E N -1.059 119.107 120.200 -0.057 0.000 2.489 213 E HA 0.116 4.466 4.350 0.001 0.000 0.193 213 E C 0.892 177.451 176.600 -0.067 0.000 1.057 213 E CA 0.715 57.092 56.400 -0.039 0.000 0.866 213 E CB 0.521 30.232 29.700 0.019 0.000 0.916 213 E HN 0.479 nan 8.360 nan 0.000 0.500 214 G N 2.171 110.883 108.800 -0.146 0.000 2.159 214 G HA2 -0.351 3.609 3.960 0.001 0.000 0.256 214 G HA3 -0.351 3.609 3.960 0.001 0.000 0.256 214 G C 0.457 175.317 174.900 -0.066 0.000 0.977 214 G CA 0.081 45.092 45.100 -0.150 0.000 0.652 214 G HN 0.252 nan 8.290 nan 0.000 0.531 215 R N 0.676 121.176 120.500 -0.001 0.000 4.164 215 R HA 0.318 4.658 4.340 0.001 0.000 0.195 215 R C 1.724 178.020 176.300 -0.008 0.000 1.712 215 R CA -0.622 55.488 56.100 0.017 0.000 1.457 215 R CB -0.060 30.301 30.300 0.102 0.000 1.387 215 R HN 0.212 nan 8.270 nan 0.000 0.785 216 L N 0.945 122.162 121.223 -0.011 0.000 2.042 216 L HA -0.237 4.104 4.340 0.001 0.000 0.210 216 L C 2.336 179.201 176.870 -0.009 0.000 1.076 216 L CA 2.063 56.914 54.840 0.018 0.000 0.749 216 L CB -1.133 40.937 42.059 0.018 0.000 0.893 216 L HN 0.483 nan 8.230 nan 0.000 0.432 217 A N -0.285 122.514 122.820 -0.036 0.000 1.902 217 A HA -0.220 4.101 4.320 0.001 0.000 0.217 217 A C 2.121 179.649 177.584 -0.094 0.000 1.181 217 A CA 1.719 53.727 52.037 -0.048 0.000 0.623 217 A CB -0.397 18.578 19.000 -0.041 0.000 0.818 217 A HN 0.426 nan 8.150 nan 0.000 0.443 218 E N 0.035 120.125 120.200 -0.182 0.000 2.106 218 E HA 0.023 4.373 4.350 0.001 0.000 0.192 218 E C 2.194 178.579 176.600 -0.358 0.000 0.984 218 E CA 1.159 57.334 56.400 -0.375 0.000 0.806 218 E CB -0.389 28.850 29.700 -0.767 0.000 0.750 218 E HN 0.595 nan 8.360 nan 0.000 0.458 219 A N 0.890 123.596 122.820 -0.191 0.000 1.877 219 A HA -0.262 4.059 4.320 0.001 0.000 0.216 219 A C 2.078 179.667 177.584 0.008 0.000 1.186 219 A CA 1.533 53.576 52.037 0.010 0.000 0.620 219 A CB -0.490 18.594 19.000 0.139 0.000 0.822 219 A HN 0.194 nan 8.150 nan 0.000 0.443 220 Q N -0.731 119.066 119.800 -0.004 0.000 2.084 220 Q HA -0.180 4.161 4.340 0.001 0.000 0.202 220 Q C 1.956 177.950 176.000 -0.009 0.000 0.978 220 Q CA 1.371 57.174 55.803 0.000 0.000 0.844 220 Q CB -0.170 28.566 28.738 -0.003 0.000 0.898 220 Q HN 0.577 nan 8.270 nan 0.000 0.426 221 E N 0.588 120.772 120.200 -0.026 0.000 2.106 221 E HA -0.153 4.197 4.350 0.001 0.000 0.192 221 E C 1.953 178.549 176.600 -0.005 0.000 0.984 221 E CA 0.664 57.055 56.400 -0.015 0.000 0.806 221 E CB -0.132 29.558 29.700 -0.018 0.000 0.750 221 E HN 0.196 nan 8.360 nan 0.000 0.458 222 L N 1.319 122.533 121.223 -0.015 0.000 2.109 222 L HA -0.158 4.182 4.340 0.001 0.000 0.207 222 L C 2.418 179.252 176.870 -0.060 0.000 1.086 222 L CA 1.649 56.461 54.840 -0.047 0.000 0.760 222 L CB -0.660 41.381 42.059 -0.030 0.000 0.910 222 L HN 0.025 nan 8.230 nan 0.000 0.437 223 Q N 0.007 119.808 119.800 0.003 0.000 2.084 223 Q HA -0.231 4.109 4.340 0.001 0.000 0.202 223 Q C 2.092 178.141 176.000 0.082 0.000 0.978 223 Q CA 2.050 57.887 55.803 0.058 0.000 0.844 223 Q CB -0.173 28.608 28.738 0.070 0.000 0.898 223 Q HN 0.477 nan 8.270 nan 0.000 0.426 224 K N 0.096 120.524 120.400 0.045 0.000 2.057 224 K HA -0.117 4.203 4.320 0.001 0.000 0.206 224 K C 2.132 178.779 176.600 0.078 0.000 1.050 224 K CA 1.381 57.699 56.287 0.051 0.000 0.935 224 K CB -0.161 32.341 32.500 0.003 0.000 0.715 224 K HN 0.188 nan 8.250 nan 0.000 0.439 225 K N 1.241 121.658 120.400 0.028 0.000 2.097 225 K HA -0.098 4.223 4.320 0.001 0.000 0.206 225 K C 1.707 178.299 176.600 -0.015 0.000 1.049 225 K CA 1.096 57.389 56.287 0.010 0.000 0.933 225 K CB 0.072 32.565 32.500 -0.011 0.000 0.717 225 K HN 0.079 nan 8.250 nan 0.000 0.442 226 L N 0.356 121.544 121.223 -0.059 0.000 2.509 226 L HA 0.014 4.355 4.340 0.001 0.000 0.222 226 L C 1.948 178.844 176.870 0.044 0.000 1.123 226 L CA -0.164 54.618 54.840 -0.097 0.000 0.856 226 L CB -0.265 41.601 42.059 -0.322 0.000 0.985 226 L HN 0.158 nan 8.230 nan 0.000 0.456 227 F N 2.604 122.549 119.950 -0.007 0.000 2.065 227 F HA -0.155 4.373 4.527 0.001 0.000 0.298 227 F C -0.472 175.346 175.800 0.029 0.000 1.112 227 F CA 1.805 59.820 58.000 0.024 0.000 1.212 227 F CB -1.295 37.717 39.000 0.020 0.000 0.975 227 F HN 0.052 nan 8.300 nan 0.000 0.476 228 P HA -0.195 nan 4.420 nan 0.000 0.215 228 P C 1.926 179.168 177.300 -0.096 0.000 1.153 228 P CA 1.550 64.611 63.100 -0.064 0.000 0.853 228 P CB -0.157 31.570 31.700 0.047 0.000 0.788 229 L N -0.383 120.808 121.223 -0.052 0.000 1.994 229 L HA -0.041 4.300 4.340 0.001 0.000 0.208 229 L C 2.289 179.215 176.870 0.094 0.000 1.071 229 L CA 2.490 57.356 54.840 0.042 0.000 0.745 229 L CB -1.543 40.531 42.059 0.025 0.000 0.892 229 L HN -0.049 nan 8.230 nan 0.000 0.431 230 G N -1.418 107.367 108.800 -0.025 0.000 2.408 230 G HA2 -0.324 3.637 3.960 0.001 0.000 0.217 230 G HA3 -0.324 3.637 3.960 0.001 0.000 0.217 230 G C 1.263 176.026 174.900 -0.229 0.000 1.150 230 G CA 0.884 45.922 45.100 -0.103 0.000 0.776 230 G HN 0.528 nan 8.290 nan 0.000 0.542 231 D N 0.178 120.335 120.400 -0.405 0.000 2.097 231 D HA -0.051 4.590 4.640 0.001 0.000 0.197 231 D C 2.503 178.698 176.300 -0.174 0.000 0.984 231 D CA 0.662 54.407 54.000 -0.425 0.000 0.826 231 D CB -0.224 40.105 40.800 -0.785 0.000 0.973 231 D HN 0.284 nan 8.370 nan 0.000 0.460 232 L N -0.202 120.978 121.223 -0.072 0.000 2.056 232 L HA -0.086 4.255 4.340 0.001 0.000 0.207 232 L C 2.382 179.225 176.870 -0.046 0.000 1.078 232 L CA 0.353 55.212 54.840 0.032 0.000 0.749 232 L CB -0.373 41.829 42.059 0.239 0.000 0.901 232 L HN 0.215 nan 8.230 nan 0.000 0.433 233 L N 0.160 121.354 121.223 -0.047 0.000 2.083 233 L HA -0.155 4.186 4.340 0.001 0.000 0.209 233 L C 2.617 179.402 176.870 -0.140 0.000 1.083 233 L CA 1.962 56.690 54.840 -0.187 0.000 0.752 233 L CB -0.696 41.310 42.059 -0.089 0.000 0.899 233 L HN 0.158 nan 8.230 nan 0.000 0.433 234 A N -0.897 121.858 122.820 -0.108 0.000 1.933 234 A HA -0.221 4.099 4.320 0.001 0.000 0.218 234 A C 2.316 179.866 177.584 -0.055 0.000 1.175 234 A CA 1.859 53.848 52.037 -0.080 0.000 0.628 234 A CB -0.430 18.526 19.000 -0.073 0.000 0.814 234 A HN 0.502 nan 8.150 nan 0.000 0.444 235 K N -0.977 119.390 120.400 -0.054 0.000 2.155 235 K HA -0.016 4.305 4.320 0.001 0.000 0.203 235 K C 1.968 178.543 176.600 -0.041 0.000 1.052 235 K CA 0.908 57.176 56.287 -0.031 0.000 0.948 235 K CB -0.249 32.242 32.500 -0.015 0.000 0.728 235 K HN 0.443 nan 8.250 nan 0.000 0.448 236 G N 0.724 109.475 108.800 -0.082 0.000 2.623 236 G HA2 0.144 4.105 3.960 0.001 0.000 0.214 236 G HA3 0.144 4.105 3.960 0.001 0.000 0.214 236 G C 0.778 175.627 174.900 -0.084 0.000 1.138 236 G CA 0.401 45.446 45.100 -0.091 0.000 0.794 236 G HN 0.464 nan 8.290 nan 0.000 0.535 237 G N -0.429 108.315 108.800 -0.092 0.000 2.578 237 G HA2 -0.304 3.657 3.960 0.001 0.000 0.275 237 G HA3 -0.304 3.657 3.960 0.001 0.000 0.275 237 G C 1.125 175.966 174.900 -0.098 0.000 1.271 237 G CA 0.480 45.529 45.100 -0.086 0.000 0.941 237 G HN 0.666 nan 8.290 nan 0.000 0.564 238 V N 2.130 121.984 119.914 -0.099 0.000 2.332 238 V HA -0.128 3.992 4.120 0.001 0.000 0.248 238 V C 0.526 176.580 176.094 -0.067 0.000 1.055 238 V CA 3.144 65.388 62.300 -0.093 0.000 1.038 238 V CB -1.328 30.420 31.823 -0.125 0.000 0.651 238 V HN 0.574 nan 8.190 nan 0.000 0.450 239 P HA -0.147 nan 4.420 nan 0.000 0.215 239 P C 1.900 179.165 177.300 -0.059 0.000 1.153 239 P CA 1.157 64.247 63.100 -0.016 0.000 0.853 239 P CB -0.050 31.668 31.700 0.030 0.000 0.788 240 L N -0.947 120.224 121.223 -0.086 0.000 2.056 240 L HA -0.080 4.260 4.340 0.001 0.000 0.207 240 L C 2.090 178.863 176.870 -0.161 0.000 1.078 240 L CA 1.589 56.346 54.840 -0.139 0.000 0.749 240 L CB -1.549 40.355 42.059 -0.258 0.000 0.901 240 L HN -0.133 nan 8.230 nan 0.000 0.433 241 L N -0.284 120.853 121.223 -0.143 0.000 2.017 241 L HA -0.219 4.121 4.340 0.001 0.000 0.208 241 L C 2.444 179.282 176.870 -0.053 0.000 1.073 241 L CA 1.910 56.696 54.840 -0.091 0.000 0.745 241 L CB -0.749 41.263 42.059 -0.077 0.000 0.894 241 L HN 0.235 nan 8.230 nan 0.000 0.432 242 K N -0.921 119.433 120.400 -0.077 0.000 2.057 242 K HA -0.223 4.097 4.320 0.001 0.000 0.206 242 K C 2.155 178.665 176.600 -0.151 0.000 1.050 242 K CA 1.651 57.875 56.287 -0.105 0.000 0.935 242 K CB -0.202 32.230 32.500 -0.113 0.000 0.715 242 K HN 0.520 nan 8.250 nan 0.000 0.439 243 Q N 0.612 120.305 119.800 -0.178 0.000 2.124 243 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 243 Q C 1.931 177.782 176.000 -0.248 0.000 0.977 243 Q CA 1.443 57.053 55.803 -0.321 0.000 0.850 243 Q CB -0.048 28.409 28.738 -0.469 0.000 0.901 243 Q HN 0.317 nan 8.270 nan 0.000 0.429 244 A N 0.610 123.454 122.820 0.039 0.000 1.898 244 A HA -0.128 4.193 4.320 0.001 0.000 0.216 244 A C 2.022 179.761 177.584 0.258 0.000 1.181 244 A CA 1.088 53.351 52.037 0.376 0.000 0.620 244 A CB -0.652 18.637 19.000 0.481 0.000 0.819 244 A HN 0.444 nan 8.150 nan 0.000 0.442 245 L N -0.951 120.340 121.223 0.113 0.000 2.046 245 L HA -0.185 4.156 4.340 0.001 0.000 0.208 245 L C 2.884 179.776 176.870 0.036 0.000 1.077 245 L CA 1.345 56.228 54.840 0.073 0.000 0.747 245 L CB -0.449 41.620 42.059 0.016 0.000 0.896 245 L HN 0.353 nan 8.230 nan 0.000 0.432 246 R N -1.226 119.254 120.500 -0.035 0.000 2.081 246 R HA -0.197 4.143 4.340 0.001 0.000 0.235 246 R C 2.333 178.637 176.300 0.007 0.000 1.131 246 R CA 1.300 57.355 56.100 -0.073 0.000 0.960 246 R CB -0.692 29.492 30.300 -0.193 0.000 0.856 246 R HN 0.475 nan 8.270 nan 0.000 0.436 247 H N 1.197 120.256 119.070 -0.019 0.000 2.387 247 H HA -0.067 4.490 4.556 0.001 0.000 0.299 247 H C 1.583 176.980 175.328 0.115 0.000 1.099 247 H CA 1.231 57.333 56.048 0.091 0.000 1.315 247 H CB 0.124 30.064 29.762 0.298 0.000 1.380 247 H HN 0.153 nan 8.280 nan 0.000 0.513 248 L N -0.205 121.098 121.223 0.134 0.000 2.599 248 L HA 0.087 4.427 4.340 0.001 0.000 0.230 248 L C 1.680 178.552 176.870 0.004 0.000 1.141 248 L CA 0.607 55.488 54.840 0.068 0.000 0.877 248 L CB 0.191 42.335 42.059 0.142 0.000 1.009 248 L HN 0.544 nan 8.230 nan 0.000 0.447 249 G N 0.090 108.880 108.800 -0.018 0.000 2.176 249 G HA2 -0.255 3.705 3.960 0.001 0.000 0.253 249 G HA3 -0.255 3.705 3.960 0.001 0.000 0.253 249 G C 0.191 175.083 174.900 -0.012 0.000 0.979 249 G CA -0.274 44.812 45.100 -0.023 0.000 0.641 249 G HN 0.211 nan 8.290 nan 0.000 0.530 250 L N 1.561 122.781 121.223 -0.005 0.000 2.357 250 L HA 0.406 4.746 4.340 0.001 0.000 0.273 250 L C -1.288 175.564 176.870 -0.029 0.000 1.080 250 L CA -2.004 52.831 54.840 -0.009 0.000 0.803 250 L CB 1.243 43.305 42.059 0.004 0.000 1.174 250 L HN -0.074 nan 8.230 nan 0.000 0.443 251 P HA 0.055 nan 4.420 nan 0.000 0.225 251 P C 0.278 177.547 177.300 -0.052 0.000 1.768 251 P CA -0.043 63.035 63.100 -0.037 0.000 0.943 251 P CB 0.434 32.127 31.700 -0.013 0.000 1.936 252 A N 0.935 123.703 122.820 -0.086 0.000 2.119 252 A HA 0.344 4.665 4.320 0.001 0.000 0.217 252 A C 1.357 178.849 177.584 -0.153 0.000 1.153 252 A CA 0.934 52.911 52.037 -0.099 0.000 0.692 252 A CB -1.113 17.830 19.000 -0.096 0.000 0.799 252 A HN 0.506 nan 8.150 nan 0.000 0.458 253 G N -1.854 106.808 108.800 -0.229 0.000 2.598 253 G HA2 -0.200 3.761 3.960 0.001 0.000 0.244 253 G HA3 -0.200 3.761 3.960 0.001 0.000 0.244 253 G C -0.318 174.293 174.900 -0.481 0.000 1.302 253 G CA 0.176 45.124 45.100 -0.252 0.000 0.903 253 G HN 0.699 nan 8.290 nan 0.000 0.575 254 Y N -0.203 120.145 120.300 0.080 0.000 2.570 254 Y HA 0.606 5.156 4.550 0.001 0.000 0.345 254 Y C -1.997 174.007 175.900 0.174 0.000 1.014 254 Y CA -1.942 56.210 58.100 0.087 0.000 1.063 254 Y CB 1.878 40.374 38.460 0.059 0.000 1.272 254 Y HN 0.444 nan 8.280 nan 0.000 0.477 255 P HA 0.110 nan 4.420 nan 0.000 0.271 255 P C -0.681 176.716 177.300 0.161 0.000 1.218 255 P CA -0.371 62.868 63.100 0.231 0.000 0.780 255 P CB 0.584 32.389 31.700 0.175 0.000 0.901 256 R N 3.801 124.284 120.500 -0.029 0.000 2.442 256 R HA 0.200 4.541 4.340 0.001 0.000 0.291 256 R C -2.106 174.121 176.300 -0.122 0.000 1.069 256 R CA -1.535 54.349 56.100 -0.360 0.000 1.022 256 R CB -0.343 29.418 30.300 -0.898 0.000 0.976 256 R HN 0.381 nan 8.270 nan 0.000 0.443 257 P HA -0.053 nan 4.420 nan 0.000 0.267 257 P C -2.001 175.202 177.300 -0.162 0.000 1.201 257 P CA -0.623 62.411 63.100 -0.110 0.000 0.775 257 P CB 0.364 31.991 31.700 -0.122 0.000 0.854 258 P HA -0.020 nan 4.420 nan 0.000 0.249 258 P C -0.446 176.695 177.300 -0.265 0.000 1.241 258 P CA 0.325 63.280 63.100 -0.242 0.000 0.781 258 P CB 0.024 31.551 31.700 -0.288 0.000 1.088 259 Y N 3.016 123.272 120.300 -0.074 0.000 2.480 259 Y HA 0.157 4.707 4.550 0.001 0.000 0.338 259 Y C -1.110 174.783 175.900 -0.011 0.000 1.220 259 Y CA -2.148 55.938 58.100 -0.023 0.000 1.430 259 Y CB -0.460 38.012 38.460 0.019 0.000 1.311 259 Y HN 0.034 nan 8.280 nan 0.000 0.575 260 P HA 0.030 nan 4.420 nan 0.000 0.271 260 P C -0.288 177.077 177.300 0.108 0.000 1.216 260 P CA 0.111 63.260 63.100 0.082 0.000 0.771 260 P CB 1.439 33.178 31.700 0.065 0.000 0.864 261 A N 3.502 126.376 122.820 0.090 0.000 2.015 261 A HA -0.078 4.242 4.320 0.001 0.000 0.219 261 A C 0.879 178.538 177.584 0.126 0.000 1.163 261 A CA 1.169 53.312 52.037 0.176 0.000 0.646 261 A CB -0.381 18.677 19.000 0.097 0.000 0.806 261 A HN 0.679 nan 8.150 nan 0.000 0.448 262 E N -0.852 119.377 120.200 0.047 0.000 2.288 262 E HA 0.444 4.795 4.350 0.001 0.000 0.268 262 E C -1.093 175.517 176.600 0.017 0.000 0.885 262 E CA -0.549 55.842 56.400 -0.016 0.000 0.767 262 E CB 1.887 31.564 29.700 -0.039 0.000 1.220 262 E HN 0.137 nan 8.360 nan 0.000 0.427 263 S N 1.754 117.467 115.700 0.021 0.000 2.554 263 S HA 0.265 4.735 4.470 0.001 0.000 0.278 263 S C -1.906 172.766 174.600 0.120 0.000 1.242 263 S CA -1.505 56.736 58.200 0.068 0.000 1.051 263 S CB 0.769 64.006 63.200 0.061 0.000 0.986 263 S HN 0.254 nan 8.310 nan 0.000 0.502 264 P HA 0.094 nan 4.420 nan 0.000 0.230 264 P C 0.541 177.909 177.300 0.114 0.000 1.158 264 P CA 0.751 63.907 63.100 0.094 0.000 0.769 264 P CB 0.089 31.827 31.700 0.063 0.000 0.807 265 L N -2.656 118.641 121.223 0.122 0.000 2.607 265 L HA 0.131 4.472 4.340 0.001 0.000 0.228 265 L C 2.041 179.028 176.870 0.194 0.000 1.123 265 L CA -0.133 54.778 54.840 0.119 0.000 0.890 265 L CB -0.458 41.641 42.059 0.065 0.000 1.103 265 L HN 0.157 nan 8.230 nan 0.000 0.468 266 W N 1.947 123.270 121.300 0.038 0.000 2.318 266 W HA -0.294 4.367 4.660 0.001 0.000 0.313 266 W C 2.009 178.578 176.519 0.084 0.000 1.221 266 W CA 2.169 59.556 57.345 0.070 0.000 1.266 266 W CB 0.159 29.645 29.460 0.043 0.000 1.150 266 W HN 0.343 nan 8.180 nan 0.000 0.496 267 E N 0.282 120.499 120.200 0.029 0.000 2.118 267 E HA -0.262 4.089 4.350 0.001 0.000 0.195 267 E C 2.223 178.739 176.600 -0.140 0.000 0.992 267 E CA 1.617 57.961 56.400 -0.093 0.000 0.804 267 E CB -0.169 29.543 29.700 0.020 0.000 0.741 267 E HN 0.280 nan 8.360 nan 0.000 0.458 268 R N -0.983 119.483 120.500 -0.056 0.000 2.127 268 R HA -0.027 4.314 4.340 0.001 0.000 0.217 268 R C 2.129 178.386 176.300 -0.071 0.000 1.074 268 R CA 0.944 57.019 56.100 -0.042 0.000 0.991 268 R CB -0.208 30.105 30.300 0.023 0.000 0.895 268 R HN 0.198 nan 8.270 nan 0.000 0.450 269 F N 1.257 121.050 119.950 -0.262 0.000 2.187 269 F HA -0.092 4.435 4.527 0.001 0.000 0.295 269 F C 1.946 177.435 175.800 -0.518 0.000 1.091 269 F CA 0.659 58.472 58.000 -0.311 0.000 1.308 269 F CB -0.246 38.625 39.000 -0.215 0.000 1.030 269 F HN -0.104 nan 8.300 nan 0.000 0.487 270 L N 2.323 123.057 121.223 -0.816 0.000 1.991 270 L HA -0.199 4.142 4.340 0.001 0.000 0.221 270 L C -0.645 175.891 176.870 -0.556 0.000 1.079 270 L CA 2.594 56.853 54.840 -0.967 0.000 0.778 270 L CB -2.056 39.407 42.059 -0.993 0.000 0.893 270 L HN 0.048 nan 8.230 nan 0.000 0.437 271 P HA -0.127 nan 4.420 nan 0.000 0.218 271 P C 1.978 179.120 177.300 -0.263 0.000 1.149 271 P CA 1.566 64.514 63.100 -0.252 0.000 0.817 271 P CB -0.043 31.552 31.700 -0.175 0.000 0.785 272 V N 0.277 119.974 119.914 -0.360 0.000 2.307 272 V HA -0.204 3.917 4.120 0.001 0.000 0.245 272 V C 2.699 178.545 176.094 -0.413 0.000 1.045 272 V CA 1.543 63.624 62.300 -0.364 0.000 1.024 272 V CB -1.281 30.275 31.823 -0.444 0.000 0.651 272 V HN 0.035 nan 8.190 nan 0.000 0.449 273 L N 0.095 120.944 121.223 -0.625 0.000 2.017 273 L HA -0.109 4.231 4.340 0.001 0.000 0.208 273 L C 2.481 179.240 176.870 -0.186 0.000 1.073 273 L CA 1.939 56.515 54.840 -0.439 0.000 0.745 273 L CB -0.881 40.896 42.059 -0.470 0.000 0.894 273 L HN 0.245 nan 8.230 nan 0.000 0.432 274 E N -0.078 120.015 120.200 -0.177 0.000 2.110 274 E HA -0.151 4.200 4.350 0.001 0.000 0.193 274 E C 2.088 178.659 176.600 -0.048 0.000 0.988 274 E CA 1.148 57.512 56.400 -0.061 0.000 0.804 274 E CB -0.684 28.981 29.700 -0.058 0.000 0.745 274 E HN 0.654 nan 8.360 nan 0.000 0.458 275 G N 1.057 109.809 108.800 -0.081 0.000 2.421 275 G HA2 -0.216 3.744 3.960 0.001 0.000 0.216 275 G HA3 -0.216 3.744 3.960 0.001 0.000 0.216 275 G C 1.745 176.644 174.900 -0.003 0.000 1.171 275 G CA 0.489 45.563 45.100 -0.044 0.000 0.775 275 G HN 0.195 nan 8.290 nan 0.000 0.543 276 L N 0.077 121.299 121.223 -0.002 0.000 2.141 276 L HA -0.009 4.332 4.340 0.001 0.000 0.209 276 L C 2.809 179.739 176.870 0.101 0.000 1.094 276 L CA 1.311 56.202 54.840 0.084 0.000 0.763 276 L CB -0.262 41.833 42.059 0.061 0.000 0.908 276 L HN 0.236 nan 8.230 nan 0.000 0.437 277 K N 0.341 120.772 120.400 0.053 0.000 2.057 277 K HA -0.251 4.070 4.320 0.001 0.000 0.206 277 K C 2.046 178.661 176.600 0.025 0.000 1.050 277 K CA 1.532 57.852 56.287 0.055 0.000 0.935 277 K CB 0.108 32.643 32.500 0.058 0.000 0.715 277 K HN 0.042 nan 8.250 nan 0.000 0.439 278 E N 1.276 121.483 120.200 0.012 0.000 2.150 278 E HA -0.156 4.195 4.350 0.001 0.000 0.193 278 E C 1.159 177.742 176.600 -0.028 0.000 0.985 278 E CA 1.446 57.843 56.400 -0.006 0.000 0.814 278 E CB 0.096 29.792 29.700 -0.006 0.000 0.752 278 E HN 0.364 nan 8.360 nan 0.000 0.466 279 E N -1.184 119.005 120.200 -0.019 0.000 2.427 279 E HA 0.056 4.407 4.350 0.001 0.000 0.196 279 E C 0.799 177.272 176.600 -0.212 0.000 1.028 279 E CA 0.445 56.801 56.400 -0.073 0.000 0.864 279 E CB 0.092 29.806 29.700 0.022 0.000 0.813 279 E HN 0.411 nan 8.360 nan 0.000 0.514 280 G N 0.432 109.150 108.800 -0.136 0.000 2.132 280 G HA2 -0.246 3.714 3.960 0.001 0.000 0.234 280 G HA3 -0.246 3.714 3.960 0.001 0.000 0.234 280 G C 0.206 174.996 174.900 -0.184 0.000 0.989 280 G CA 0.091 45.080 45.100 -0.186 0.000 0.676 280 G HN 0.421 nan 8.290 nan 0.000 0.522 281 W N -0.472 120.824 121.300 -0.008 0.000 3.211 281 W HA 0.490 5.150 4.660 0.001 0.000 0.292 281 W C 0.971 177.490 176.519 0.001 0.000 1.268 281 W CA -0.371 56.967 57.345 -0.012 0.000 1.702 281 W CB 0.777 30.217 29.460 -0.033 0.000 1.092 281 W HN 0.138 nan 8.180 nan 0.000 0.643 282 V N 2.433 122.483 119.914 0.226 0.000 2.509 282 V HA 0.171 4.292 4.120 0.001 0.000 0.284 282 V C 0.849 177.021 176.094 0.130 0.000 1.047 282 V CA -1.147 61.251 62.300 0.163 0.000 0.952 282 V CB 0.476 32.374 31.823 0.125 0.000 0.988 282 V HN 0.049 nan 8.190 nan 0.000 0.469 283 L N 0.000 121.297 121.223 0.124 0.000 2.949 283 L HA 0.000 4.341 4.340 0.001 0.000 0.249 283 L CA 0.000 54.897 54.840 0.094 0.000 0.813 283 L CB 0.000 42.103 42.059 0.074 0.000 0.961 283 L HN 0.000 nan 8.230 nan 0.000 0.502