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 1m32_1_E DATA FIRST_RESID 5 DATA SEQUENCE YLLLTPGPLT TSRTVKEAXL FDSCTWDDDY NIGVVEQIRQ QLTALATASE DATA SEQUENCE GYTSVLLQGS GSYAVEAVLG SALGPQDKVL IVSNGAYGAR XVEXAGLXGI DATA SEQUENCE AHHAYDCGEV ARPDVQAIDA ILNADPTISH IAXVHSETTT GXLNPIDEVG DATA SEQUENCE ALAHRYGKTY IVDAXSSFGG IPXDIAALHI DYLISSANKC IQGVPGFAFV DATA SEQUENCE IAREQKLAAC KGHSRSLSLD LYAQWRCXED NHGKWRFTSP THTVLAFAQA DATA SEQUENCE LKELAKEGGV AARHQRYQQN QRSLVAGXRA LGFNTLLDDE LHSPIITAFY DATA SEQUENCE SPEDPQYRFS EFYRRLKEQG FVIYPGKVSQ SDCFRIGNIG EVYAADITAL DATA SEQUENCE LTAIRTAXYW T 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.805 175.900 -0.159 0.000 1.272 5 Y CA 0.000 57.999 58.100 -0.168 0.000 1.940 5 Y CB 0.000 38.396 38.460 -0.107 0.000 1.050 6 L N 3.507 124.709 121.223 -0.034 0.000 2.305 6 L HA 0.688 5.028 4.340 -0.000 0.000 0.284 6 L C -1.532 175.354 176.870 0.027 0.000 1.013 6 L CA -0.749 54.070 54.840 -0.035 0.000 0.819 6 L CB 0.937 42.928 42.059 -0.113 0.000 1.227 6 L HN 0.515 nan 8.230 nan 0.000 0.417 7 L N 6.762 128.009 121.223 0.040 0.000 2.312 7 L HA 0.281 4.621 4.340 -0.000 0.000 0.287 7 L C 0.221 177.109 176.870 0.029 0.000 1.091 7 L CA 0.491 55.355 54.840 0.040 0.000 0.846 7 L CB 0.488 42.567 42.059 0.034 0.000 1.219 7 L HN 0.570 nan 8.230 nan 0.000 0.439 8 L N 3.533 124.792 121.223 0.060 0.000 2.934 8 L HA 0.201 4.541 4.340 -0.000 0.000 0.233 8 L C 0.789 177.659 176.870 -0.001 0.000 1.358 8 L CA -0.236 54.631 54.840 0.046 0.000 1.233 8 L CB -0.761 41.362 42.059 0.106 0.000 1.594 8 L HN 0.691 nan 8.230 nan 0.000 0.439 9 T N -4.048 110.443 114.554 -0.105 0.000 2.922 9 T HA 0.436 4.786 4.350 -0.000 0.000 0.281 9 T C -1.989 172.484 174.700 -0.380 0.000 1.005 9 T CA -1.720 60.153 62.100 -0.378 0.000 0.982 9 T CB 1.794 70.418 68.868 -0.408 0.000 1.158 9 T HN -0.051 nan 8.240 nan 0.000 0.566 10 P HA 0.304 nan 4.420 nan 0.000 0.257 10 P C 0.619 177.784 177.300 -0.225 0.000 1.281 10 P CA 0.289 63.198 63.100 -0.318 0.000 0.826 10 P CB -0.440 31.087 31.700 -0.287 0.000 1.237 11 G N 0.830 109.504 108.800 -0.211 0.000 2.770 11 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.686 11 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.686 11 G C -3.239 171.621 174.900 -0.067 0.000 1.180 11 G CA -1.119 43.917 45.100 -0.107 0.000 0.767 11 G HN -0.102 nan 8.290 nan 0.000 0.646 12 P HA 0.402 nan 4.420 nan 0.000 0.265 12 P C 0.253 177.550 177.300 -0.006 0.000 1.187 12 P CA 0.106 63.208 63.100 0.004 0.000 0.766 12 P CB 0.455 32.173 31.700 0.031 0.000 0.820 13 L N 0.068 121.293 121.223 0.003 0.000 2.177 13 L HA 0.699 5.039 4.340 -0.000 0.000 0.255 13 L C -0.096 176.791 176.870 0.029 0.000 1.065 13 L CA -0.622 54.218 54.840 -0.000 0.000 0.982 13 L CB -0.559 41.485 42.059 -0.026 0.000 1.559 13 L HN -0.013 nan 8.230 nan 0.000 0.492 14 T N 1.103 115.676 114.554 0.030 0.000 2.737 14 T HA 0.481 4.831 4.350 -0.000 0.000 0.296 14 T C 0.152 174.887 174.700 0.059 0.000 0.922 14 T CA -0.078 62.050 62.100 0.048 0.000 1.079 14 T CB -0.205 68.692 68.868 0.048 0.000 0.892 14 T HN 0.895 nan 8.240 nan 0.000 0.514 15 T N 0.687 115.281 114.554 0.067 0.000 2.927 15 T HA 0.585 4.935 4.350 -0.000 0.000 0.281 15 T C 0.709 175.457 174.700 0.080 0.000 0.998 15 T CA -1.071 61.076 62.100 0.078 0.000 1.019 15 T CB 1.007 69.926 68.868 0.085 0.000 1.061 15 T HN 0.523 nan 8.240 nan 0.000 0.518 16 S N 0.703 116.455 115.700 0.086 0.000 2.589 16 S HA 0.126 4.595 4.470 -0.000 0.000 0.265 16 S C 1.430 176.071 174.600 0.069 0.000 1.342 16 S CA -0.670 57.580 58.200 0.082 0.000 1.005 16 S CB 0.439 63.687 63.200 0.081 0.000 0.909 16 S HN 0.995 nan 8.310 nan 0.000 0.555 17 R N -0.075 120.459 120.500 0.057 0.000 2.189 17 R HA -0.044 4.296 4.340 -0.000 0.000 0.218 17 R C 1.687 178.021 176.300 0.057 0.000 1.074 17 R CA 1.395 57.524 56.100 0.049 0.000 0.991 17 R CB -1.425 28.895 30.300 0.034 0.000 0.883 17 R HN 0.810 nan 8.270 nan 0.000 0.457 18 T N -1.448 113.142 114.554 0.060 0.000 2.942 18 T HA 0.065 4.415 4.350 -0.000 0.000 0.265 18 T C 2.029 176.781 174.700 0.086 0.000 1.062 18 T CA 0.592 62.733 62.100 0.069 0.000 1.139 18 T CB -0.210 68.692 68.868 0.056 0.000 0.883 18 T HN 0.024 nan 8.240 nan 0.000 0.468 19 V N 1.781 121.746 119.914 0.085 0.000 2.358 19 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 19 V C 2.729 178.897 176.094 0.122 0.000 1.047 19 V CA 1.649 64.010 62.300 0.102 0.000 1.035 19 V CB -0.474 31.408 31.823 0.098 0.000 0.658 19 V HN 0.501 nan 8.190 nan 0.000 0.452 20 K N -0.395 120.067 120.400 0.104 0.000 2.103 20 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 20 K C 2.101 178.764 176.600 0.105 0.000 1.052 20 K CA 1.294 57.642 56.287 0.102 0.000 0.945 20 K CB -0.119 32.426 32.500 0.075 0.000 0.722 20 K HN 0.496 nan 8.250 nan 0.000 0.443 21 E N 0.904 121.164 120.200 0.100 0.000 2.204 21 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 21 E C 0.665 177.378 176.600 0.189 0.000 0.990 21 E CA 0.473 56.935 56.400 0.103 0.000 0.821 21 E CB 0.058 29.815 29.700 0.094 0.000 0.750 21 E HN 0.280 nan 8.360 nan 0.000 0.477 25 F N -0.854 119.181 119.950 0.141 0.000 2.596 25 F HA 0.455 4.982 4.527 -0.000 0.000 0.311 25 F C -0.144 175.669 175.800 0.023 0.000 1.116 25 F CA -0.800 57.244 58.000 0.072 0.000 0.957 25 F CB 1.873 40.892 39.000 0.033 0.000 1.250 25 F HN -0.090 nan 8.300 nan 0.000 0.444 26 D N 1.828 122.338 120.400 0.183 0.000 2.225 26 D HA 0.460 5.100 4.640 -0.000 0.000 0.248 26 D C -0.666 175.606 176.300 -0.046 0.000 1.096 26 D CA -0.008 54.017 54.000 0.043 0.000 0.863 26 D CB 1.996 42.854 40.800 0.096 0.000 1.156 26 D HN 0.338 nan 8.370 nan 0.000 0.450 27 S N 0.693 116.265 115.700 -0.213 0.000 2.568 27 S HA 0.320 4.790 4.470 -0.000 0.000 0.302 27 S C -0.434 174.031 174.600 -0.225 0.000 1.082 27 S CA -0.748 57.317 58.200 -0.224 0.000 1.009 27 S CB 2.000 64.948 63.200 -0.420 0.000 1.069 27 S HN 0.581 nan 8.310 nan 0.000 0.500 28 C N 3.389 122.619 119.300 -0.116 0.000 2.265 28 C HA 0.419 4.879 4.460 -0.000 0.000 0.332 28 C C 2.063 177.028 174.990 -0.042 0.000 1.248 28 C CA -0.237 58.761 59.018 -0.034 0.000 1.727 28 C CB -1.090 26.698 27.740 0.080 0.000 2.348 28 C HN 1.069 nan 8.230 nan 0.000 0.519 29 T N 1.258 115.765 114.554 -0.077 0.000 3.025 29 T HA -0.181 4.169 4.350 -0.000 0.000 0.270 29 T C 1.195 176.033 174.700 0.230 0.000 1.126 29 T CA 1.126 63.225 62.100 -0.003 0.000 1.105 29 T CB -0.234 68.616 68.868 -0.029 0.000 0.884 29 T HN 0.928 nan 8.240 nan 0.000 0.522 30 W N 1.702 123.035 121.300 0.056 0.000 2.996 30 W HA 0.378 5.038 4.660 -0.000 0.000 0.270 30 W C 0.152 176.719 176.519 0.079 0.000 1.280 30 W CA -0.770 56.620 57.345 0.075 0.000 1.549 30 W CB 0.283 29.770 29.460 0.045 0.000 1.079 30 W HN 0.049 nan 8.180 nan 0.000 0.629 31 D N 0.781 121.223 120.400 0.069 0.000 2.302 31 D HA -0.050 4.590 4.640 -0.000 0.000 0.248 31 D C 0.673 176.911 176.300 -0.103 0.000 1.094 31 D CA 0.279 54.237 54.000 -0.071 0.000 0.897 31 D CB 1.434 42.274 40.800 0.067 0.000 1.200 31 D HN -0.075 nan 8.370 nan 0.000 0.429 32 D N 2.068 122.352 120.400 -0.194 0.000 2.218 32 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 32 D C 1.069 177.322 176.300 -0.077 0.000 0.976 32 D CA 0.760 54.663 54.000 -0.162 0.000 0.853 32 D CB 0.180 40.856 40.800 -0.206 0.000 0.939 32 D HN 0.462 nan 8.370 nan 0.000 0.481 33 D N -0.563 119.818 120.400 -0.032 0.000 2.149 33 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 33 D C 1.781 178.107 176.300 0.044 0.000 0.990 33 D CA 0.814 54.813 54.000 -0.002 0.000 0.839 33 D CB -0.226 40.584 40.800 0.016 0.000 0.948 33 D HN 0.331 nan 8.370 nan 0.000 0.460 34 Y N 1.521 121.791 120.300 -0.049 0.000 2.190 34 Y HA -0.025 4.525 4.550 -0.000 0.000 0.290 34 Y C 1.942 177.843 175.900 0.001 0.000 1.115 34 Y CA 1.124 59.208 58.100 -0.027 0.000 1.107 34 Y CB -0.414 38.030 38.460 -0.025 0.000 1.033 34 Y HN -0.171 nan 8.280 nan 0.000 0.502 35 N N 0.739 119.384 118.700 -0.090 0.000 2.043 35 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 35 N C 1.960 177.382 175.510 -0.147 0.000 1.037 35 N CA 2.400 55.359 53.050 -0.151 0.000 0.851 35 N CB -0.360 38.117 38.487 -0.016 0.000 1.027 35 N HN 0.454 nan 8.380 nan 0.000 0.422 36 I N -0.012 120.492 120.570 -0.111 0.000 2.429 36 I HA -0.000 4.170 4.170 -0.000 0.000 0.247 36 I C 2.390 178.451 176.117 -0.095 0.000 1.099 36 I CA 0.704 61.946 61.300 -0.097 0.000 1.422 36 I CB -0.527 37.403 38.000 -0.117 0.000 1.112 36 I HN 0.085 nan 8.210 nan 0.000 0.430 37 G N 0.336 109.083 108.800 -0.089 0.000 2.471 37 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.219 37 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.219 37 G C 1.411 176.264 174.900 -0.078 0.000 1.125 37 G CA 0.996 46.053 45.100 -0.072 0.000 0.775 37 G HN 0.260 nan 8.290 nan 0.000 0.548 38 V N -0.889 118.950 119.914 -0.124 0.000 3.134 38 V HA 0.051 4.171 4.120 -0.000 0.000 0.222 38 V C 2.596 178.597 176.094 -0.154 0.000 1.247 38 V CA 0.477 62.699 62.300 -0.129 0.000 1.281 38 V CB 0.003 31.742 31.823 -0.140 0.000 1.169 38 V HN 0.089 nan 8.190 nan 0.000 0.512 39 V N 0.594 120.337 119.914 -0.286 0.000 2.231 39 V HA -0.244 3.875 4.120 -0.000 0.000 0.248 39 V C 2.618 178.632 176.094 -0.133 0.000 1.054 39 V CA 2.298 64.474 62.300 -0.208 0.000 1.015 39 V CB -0.696 30.985 31.823 -0.237 0.000 0.638 39 V HN 0.541 nan 8.190 nan 0.000 0.444 40 E N -0.293 119.834 120.200 -0.121 0.000 2.118 40 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 40 E C 2.353 178.921 176.600 -0.055 0.000 0.992 40 E CA 1.108 57.460 56.400 -0.080 0.000 0.804 40 E CB -0.311 29.355 29.700 -0.058 0.000 0.741 40 E HN 0.580 nan 8.360 nan 0.000 0.458 41 Q N 0.278 120.046 119.800 -0.052 0.000 2.084 41 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 41 Q C 2.457 178.449 176.000 -0.014 0.000 0.978 41 Q CA 0.790 56.574 55.803 -0.033 0.000 0.844 41 Q CB -0.329 28.388 28.738 -0.035 0.000 0.898 41 Q HN 0.393 nan 8.270 nan 0.000 0.426 42 I N 0.324 120.897 120.570 0.005 0.000 2.179 42 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 42 I C 2.457 178.594 176.117 0.033 0.000 1.088 42 I CA 1.112 62.453 61.300 0.069 0.000 1.357 42 I CB -0.210 37.893 38.000 0.172 0.000 1.051 42 I HN 0.167 nan 8.210 nan 0.000 0.409 43 R N 0.461 120.951 120.500 -0.016 0.000 2.091 43 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 43 R C 2.300 178.593 176.300 -0.010 0.000 1.136 43 R CA 1.467 57.548 56.100 -0.031 0.000 0.959 43 R CB -0.379 29.890 30.300 -0.053 0.000 0.856 43 R HN 0.519 nan 8.270 nan 0.000 0.437 44 Q N 0.420 120.215 119.800 -0.008 0.000 2.079 44 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 44 Q C 2.140 178.142 176.000 0.003 0.000 0.974 44 Q CA 1.269 57.072 55.803 -0.000 0.000 0.840 44 Q CB -0.010 28.723 28.738 -0.007 0.000 0.898 44 Q HN 0.465 nan 8.270 nan 0.000 0.430 45 Q N 0.026 119.825 119.800 -0.001 0.000 2.119 45 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 45 Q C 1.973 177.987 176.000 0.022 0.000 0.972 45 Q CA 0.701 56.503 55.803 -0.002 0.000 0.847 45 Q CB 0.024 28.750 28.738 -0.021 0.000 0.903 45 Q HN 0.216 nan 8.270 nan 0.000 0.433 46 L N 0.188 121.426 121.223 0.026 0.000 2.017 46 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 46 L C 2.268 179.191 176.870 0.088 0.000 1.073 46 L CA 1.921 56.791 54.840 0.050 0.000 0.745 46 L CB -0.990 41.002 42.059 -0.112 0.000 0.894 46 L HN 0.179 nan 8.230 nan 0.000 0.432 47 T N -0.661 113.916 114.554 0.038 0.000 2.821 47 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 47 T C 1.892 176.610 174.700 0.029 0.000 1.046 47 T CA 1.192 63.314 62.100 0.036 0.000 1.139 47 T CB -0.341 68.554 68.868 0.046 0.000 0.871 47 T HN 0.414 nan 8.240 nan 0.000 0.454 48 A N 1.013 123.850 122.820 0.028 0.000 1.969 48 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 48 A C 2.274 179.870 177.584 0.020 0.000 1.169 48 A CA 1.000 53.044 52.037 0.012 0.000 0.635 48 A CB -0.729 18.272 19.000 0.001 0.000 0.810 48 A HN 0.462 nan 8.150 nan 0.000 0.445 49 L N -1.028 120.233 121.223 0.064 0.000 2.093 49 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 49 L C 3.040 179.998 176.870 0.147 0.000 1.085 49 L CA 0.975 55.857 54.840 0.069 0.000 0.755 49 L CB -0.396 41.712 42.059 0.082 0.000 0.904 49 L HN 0.441 nan 8.230 nan 0.000 0.435 50 A N -1.774 121.193 122.820 0.245 0.000 1.929 50 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 50 A C 1.252 178.819 177.584 -0.028 0.000 1.176 50 A CA 1.687 53.850 52.037 0.209 0.000 0.628 50 A CB -0.093 18.938 19.000 0.051 0.000 0.816 50 A HN 0.381 nan 8.150 nan 0.000 0.444 51 T N -4.124 110.374 114.554 -0.094 0.000 2.885 51 T HA 0.493 4.842 4.350 -0.000 0.000 0.322 51 T C 0.015 174.655 174.700 -0.099 0.000 1.387 51 T CA 0.167 62.171 62.100 -0.160 0.000 1.041 51 T CB 1.344 69.994 68.868 -0.363 0.000 1.287 51 T HN 0.591 nan 8.240 nan 0.000 0.491 52 A N 1.919 124.688 122.820 -0.085 0.000 2.275 52 A HA 0.502 4.822 4.320 -0.000 0.000 0.212 52 A C 1.204 178.765 177.584 -0.038 0.000 1.201 52 A CA 0.504 52.510 52.037 -0.051 0.000 0.843 52 A CB -0.281 18.692 19.000 -0.044 0.000 0.873 52 A HN 0.788 nan 8.150 nan 0.000 0.492 53 S N -0.070 115.599 115.700 -0.051 0.000 2.654 53 S HA 0.429 4.899 4.470 -0.000 0.000 0.283 53 S C -0.040 174.590 174.600 0.050 0.000 1.180 53 S CA -0.638 57.560 58.200 -0.003 0.000 1.021 53 S CB 0.670 63.873 63.200 0.004 0.000 1.018 53 S HN 0.380 nan 8.310 nan 0.000 0.532 54 E N 0.455 120.701 120.200 0.076 0.000 2.359 54 E HA 0.461 4.811 4.350 -0.000 0.000 0.255 54 E C 1.080 177.773 176.600 0.155 0.000 1.191 54 E CA 0.479 56.935 56.400 0.094 0.000 0.952 54 E CB 0.648 30.381 29.700 0.055 0.000 1.152 54 E HN 1.108 nan 8.360 nan 0.000 0.496 55 G N -0.312 108.550 108.800 0.103 0.000 2.175 55 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 55 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 55 G C -0.278 174.560 174.900 -0.103 0.000 0.982 55 G CA 0.208 45.319 45.100 0.018 0.000 0.641 55 G HN 0.301 nan 8.290 nan 0.000 0.527 56 Y N 0.010 120.279 120.300 -0.052 0.000 2.534 56 Y HA 0.793 5.343 4.550 -0.000 0.000 0.329 56 Y C 0.700 176.563 175.900 -0.061 0.000 1.154 56 Y CA 0.027 58.075 58.100 -0.087 0.000 1.192 56 Y CB 2.314 40.724 38.460 -0.084 0.000 1.275 56 Y HN 0.183 nan 8.280 nan 0.000 0.491 57 T N 0.152 114.725 114.554 0.033 0.000 2.889 57 T HA 0.585 4.935 4.350 -0.000 0.000 0.315 57 T C -1.341 173.357 174.700 -0.004 0.000 1.291 57 T CA -0.614 61.508 62.100 0.038 0.000 1.028 57 T CB 0.838 69.756 68.868 0.084 0.000 1.235 57 T HN 0.536 nan 8.240 nan 0.000 0.491 58 S N 1.136 116.864 115.700 0.047 0.000 2.593 58 S HA 0.824 5.294 4.470 -0.000 0.000 0.297 58 S C -1.010 173.623 174.600 0.055 0.000 1.112 58 S CA -0.685 57.531 58.200 0.027 0.000 1.043 58 S CB 1.688 64.886 63.200 -0.004 0.000 1.054 58 S HN 0.786 nan 8.310 nan 0.000 0.516 59 V N 4.292 124.232 119.914 0.043 0.000 2.668 59 V HA 0.534 4.654 4.120 -0.000 0.000 0.304 59 V C -1.564 174.529 176.094 -0.002 0.000 1.071 59 V CA -0.735 61.580 62.300 0.024 0.000 0.894 59 V CB 1.194 33.059 31.823 0.069 0.000 1.008 59 V HN 0.810 nan 8.190 nan 0.000 0.425 60 L N 6.494 127.598 121.223 -0.198 0.000 2.325 60 L HA 0.675 5.015 4.340 -0.000 0.000 0.279 60 L C -0.784 175.984 176.870 -0.171 0.000 1.054 60 L CA -0.746 53.977 54.840 -0.195 0.000 0.804 60 L CB 1.622 43.292 42.059 -0.648 0.000 1.200 60 L HN 0.554 nan 8.230 nan 0.000 0.436 61 L N 2.158 123.493 121.223 0.188 0.000 2.438 61 L HA 0.398 4.738 4.340 -0.000 0.000 0.270 61 L C -0.581 176.568 176.870 0.465 0.000 0.972 61 L CA -0.221 54.793 54.840 0.290 0.000 0.831 61 L CB 2.036 44.221 42.059 0.211 0.000 1.273 61 L HN 0.502 nan 8.230 nan 0.000 0.405 62 Q N 2.793 122.901 119.800 0.513 0.000 2.395 62 Q HA 0.657 4.997 4.340 -0.000 0.000 0.271 62 Q C 0.495 176.574 176.000 0.132 0.000 1.026 62 Q CA 1.020 57.038 55.803 0.358 0.000 0.900 62 Q CB 0.800 29.706 28.738 0.280 0.000 1.266 62 Q HN 1.038 nan 8.270 nan 0.000 0.430 63 G N 0.197 108.951 108.800 -0.076 0.000 2.373 63 G HA2 0.018 3.978 3.960 -0.000 0.000 0.634 63 G HA3 0.018 3.978 3.960 -0.000 0.000 0.634 63 G C -0.678 173.936 174.900 -0.478 0.000 1.267 63 G CA -0.494 44.230 45.100 -0.627 0.000 1.008 63 G HN 0.985 nan 8.290 nan 0.000 0.497 64 S N -0.652 114.634 115.700 -0.689 0.000 2.681 64 S HA 0.637 5.107 4.470 -0.000 0.000 0.270 64 S C 1.881 176.438 174.600 -0.072 0.000 1.209 64 S CA 0.678 58.741 58.200 -0.228 0.000 0.988 64 S CB 1.209 64.361 63.200 -0.081 0.000 1.006 64 S HN 2.322 nan 8.310 nan 0.000 0.558 65 G N 0.788 109.551 108.800 -0.061 0.000 2.469 65 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 65 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 65 G C 1.416 176.335 174.900 0.032 0.000 1.150 65 G CA 1.010 46.070 45.100 -0.067 0.000 0.763 65 G HN 0.715 nan 8.290 nan 0.000 0.561 66 S N 0.088 115.855 115.700 0.112 0.000 2.400 66 S HA -0.140 4.330 4.470 -0.000 0.000 0.232 66 S C 2.064 176.782 174.600 0.196 0.000 1.025 66 S CA 1.214 59.503 58.200 0.149 0.000 0.993 66 S CB -0.398 62.908 63.200 0.176 0.000 0.808 66 S HN 0.473 nan 8.310 nan 0.000 0.478 67 Y N 1.640 121.949 120.300 0.016 0.000 2.181 67 Y HA -0.103 4.447 4.550 -0.000 0.000 0.288 67 Y C 2.660 178.573 175.900 0.023 0.000 1.146 67 Y CA 0.332 58.452 58.100 0.034 0.000 1.164 67 Y CB -1.113 37.385 38.460 0.063 0.000 0.982 67 Y HN 0.274 nan 8.280 nan 0.000 0.515 68 A N -0.657 122.270 122.820 0.178 0.000 1.930 68 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 68 A C 2.427 180.029 177.584 0.029 0.000 1.175 68 A CA 1.738 53.822 52.037 0.078 0.000 0.627 68 A CB -1.102 17.901 19.000 0.004 0.000 0.815 68 A HN 0.247 nan 8.150 nan 0.000 0.443 69 V N -0.122 119.804 119.914 0.020 0.000 2.358 69 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 69 V C 2.471 178.555 176.094 -0.015 0.000 1.047 69 V CA 2.221 64.517 62.300 -0.006 0.000 1.035 69 V CB -0.626 31.199 31.823 0.004 0.000 0.658 69 V HN 0.754 nan 8.190 nan 0.000 0.452 70 E N 0.193 120.391 120.200 -0.003 0.000 2.106 70 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 70 E C 2.253 178.839 176.600 -0.024 0.000 0.984 70 E CA 1.124 57.506 56.400 -0.030 0.000 0.806 70 E CB -0.190 29.478 29.700 -0.054 0.000 0.750 70 E HN 0.561 nan 8.360 nan 0.000 0.458 71 A N 0.395 123.221 122.820 0.010 0.000 1.933 71 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 71 A C 2.325 179.897 177.584 -0.020 0.000 1.175 71 A CA 1.302 53.353 52.037 0.023 0.000 0.628 71 A CB -0.466 18.576 19.000 0.070 0.000 0.814 71 A HN 0.222 nan 8.150 nan 0.000 0.444 72 V N -0.075 119.804 119.914 -0.059 0.000 2.379 72 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 72 V C 2.502 178.490 176.094 -0.177 0.000 1.044 72 V CA 1.679 63.882 62.300 -0.161 0.000 1.036 72 V CB -0.650 31.070 31.823 -0.172 0.000 0.664 72 V HN 0.566 nan 8.190 nan 0.000 0.453 73 L N 0.425 121.576 121.223 -0.119 0.000 2.083 73 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 73 L C 2.460 179.259 176.870 -0.118 0.000 1.083 73 L CA 1.706 56.472 54.840 -0.123 0.000 0.752 73 L CB -0.863 41.136 42.059 -0.100 0.000 0.899 73 L HN 0.483 nan 8.230 nan 0.000 0.433 74 G N -1.885 106.869 108.800 -0.077 0.000 2.683 74 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.213 74 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.213 74 G C 1.566 176.460 174.900 -0.010 0.000 1.142 74 G CA 0.569 45.641 45.100 -0.047 0.000 0.793 74 G HN 0.321 nan 8.290 nan 0.000 0.534 75 S N 0.257 115.954 115.700 -0.005 0.000 2.545 75 S HA 0.293 4.763 4.470 -0.000 0.000 0.232 75 S C 2.434 177.105 174.600 0.118 0.000 1.070 75 S CA 0.456 58.705 58.200 0.081 0.000 0.923 75 S CB 0.319 63.570 63.200 0.084 0.000 0.806 75 S HN 0.409 nan 8.310 nan 0.000 0.506 76 A N 0.635 123.403 122.820 -0.086 0.000 2.119 76 A HA 0.334 4.654 4.320 -0.000 0.000 0.216 76 A C 0.374 177.972 177.584 0.024 0.000 1.152 76 A CA 0.699 52.657 52.037 -0.131 0.000 0.708 76 A CB -0.187 18.413 19.000 -0.667 0.000 0.805 76 A HN 0.334 nan 8.150 nan 0.000 0.460 77 L N -1.011 120.107 121.223 -0.174 0.000 2.334 77 L HA 0.647 4.987 4.340 -0.000 0.000 0.276 77 L C 0.787 177.288 176.870 -0.615 0.000 1.014 77 L CA 0.048 54.656 54.840 -0.388 0.000 0.815 77 L CB 1.593 43.359 42.059 -0.489 0.000 1.268 77 L HN 0.150 nan 8.230 nan 0.000 0.428 78 G N 1.485 109.902 108.800 -0.639 0.000 2.535 78 G HA2 0.487 4.447 3.960 -0.000 0.000 0.303 78 G HA3 0.487 4.447 3.960 -0.000 0.000 0.303 78 G C -2.022 172.690 174.900 -0.314 0.000 1.237 78 G CA -1.042 43.628 45.100 -0.716 0.000 0.986 78 G HN 0.525 nan 8.290 nan 0.000 0.494 79 P HA -0.064 nan 4.420 nan 0.000 0.218 79 P C 1.493 178.747 177.300 -0.076 0.000 1.148 79 P CA 1.157 64.195 63.100 -0.103 0.000 0.822 79 P CB 0.249 31.915 31.700 -0.058 0.000 0.784 80 Q N -1.265 118.496 119.800 -0.064 0.000 2.425 80 Q HA 0.034 4.374 4.340 -0.000 0.000 0.204 80 Q C 0.042 176.023 176.000 -0.032 0.000 0.933 80 Q CA 0.145 55.928 55.803 -0.035 0.000 0.939 80 Q CB -0.086 28.645 28.738 -0.012 0.000 1.044 80 Q HN 0.346 nan 8.270 nan 0.000 0.513 81 D N 1.798 122.157 120.400 -0.068 0.000 2.344 81 D HA 0.178 4.818 4.640 -0.000 0.000 0.244 81 D C -0.295 175.963 176.300 -0.071 0.000 1.134 81 D CA 0.338 54.298 54.000 -0.065 0.000 0.930 81 D CB 0.877 41.561 40.800 -0.193 0.000 1.175 81 D HN -0.123 nan 8.370 nan 0.000 0.437 82 K N 0.492 120.879 120.400 -0.021 0.000 2.535 82 K HA 0.437 4.757 4.320 -0.000 0.000 0.250 82 K C -1.840 174.795 176.600 0.057 0.000 0.948 82 K CA -0.733 55.560 56.287 0.010 0.000 0.796 82 K CB 2.012 34.528 32.500 0.027 0.000 1.216 82 K HN 0.186 nan 8.250 nan 0.000 0.432 83 V N 5.996 125.949 119.914 0.066 0.000 2.435 83 V HA 0.434 4.554 4.120 -0.000 0.000 0.290 83 V C -0.952 175.241 176.094 0.164 0.000 1.030 83 V CA -0.957 61.417 62.300 0.122 0.000 0.881 83 V CB 1.333 33.195 31.823 0.065 0.000 0.983 83 V HN 0.735 nan 8.190 nan 0.000 0.445 84 L N 8.473 129.797 121.223 0.167 0.000 2.278 84 L HA 0.555 4.895 4.340 -0.000 0.000 0.287 84 L C -0.418 176.546 176.870 0.157 0.000 1.072 84 L CA 0.458 55.399 54.840 0.168 0.000 0.819 84 L CB 0.550 42.695 42.059 0.144 0.000 1.176 84 L HN 0.594 nan 8.230 nan 0.000 0.435 85 I N 6.789 127.440 120.570 0.134 0.000 2.354 85 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 85 I C -0.127 176.052 176.117 0.103 0.000 1.007 85 I CA -0.996 60.368 61.300 0.107 0.000 1.167 85 I CB 1.558 39.598 38.000 0.066 0.000 1.320 85 I HN 0.507 nan 8.210 nan 0.000 0.458 86 V N 3.380 123.380 119.914 0.142 0.000 2.583 86 V HA 0.520 4.640 4.120 -0.000 0.000 0.287 86 V C 0.063 176.172 176.094 0.026 0.000 1.051 86 V CA 0.181 62.565 62.300 0.140 0.000 1.010 86 V CB 1.525 33.489 31.823 0.235 0.000 0.988 86 V HN 0.756 nan 8.190 nan 0.000 0.478 87 S N 4.301 119.951 115.700 -0.083 0.000 2.647 87 S HA 0.601 5.070 4.470 -0.000 0.000 0.300 87 S C -0.348 174.172 174.600 -0.134 0.000 1.129 87 S CA -0.241 57.908 58.200 -0.085 0.000 1.029 87 S CB 0.621 63.773 63.200 -0.079 0.000 1.007 87 S HN 1.226 nan 8.310 nan 0.000 0.484 88 N N 2.817 121.468 118.700 -0.082 0.000 2.639 88 N HA 0.515 5.255 4.740 -0.000 0.000 0.265 88 N C -0.151 175.327 175.510 -0.053 0.000 1.689 88 N CA -0.816 52.183 53.050 -0.084 0.000 0.813 88 N CB 0.836 39.275 38.487 -0.079 0.000 1.353 88 N HN 0.827 nan 8.380 nan 0.000 0.510 89 G N -0.701 108.058 108.800 -0.069 0.000 2.352 89 G HA2 0.381 4.341 3.960 -0.000 0.000 0.302 89 G HA3 0.381 4.341 3.960 -0.000 0.000 0.302 89 G C 0.211 175.020 174.900 -0.152 0.000 1.370 89 G CA -0.300 44.748 45.100 -0.087 0.000 0.918 89 G HN 0.292 nan 8.290 nan 0.000 0.610 90 A N -0.875 121.771 122.820 -0.291 0.000 1.978 90 A HA 0.064 4.384 4.320 -0.000 0.000 0.220 90 A C 1.874 179.169 177.584 -0.481 0.000 1.170 90 A CA 2.499 54.271 52.037 -0.442 0.000 0.636 90 A CB -0.591 18.029 19.000 -0.634 0.000 0.810 90 A HN 0.867 nan 8.150 nan 0.000 0.448 91 Y N -0.439 119.851 120.300 -0.016 0.000 2.475 91 Y HA 0.144 4.694 4.550 -0.000 0.000 0.289 91 Y C 2.604 178.495 175.900 -0.016 0.000 1.121 91 Y CA 0.207 58.299 58.100 -0.013 0.000 1.257 91 Y CB -0.834 37.621 38.460 -0.008 0.000 1.026 91 Y HN 0.288 nan 8.280 nan 0.000 0.555 92 G N -0.397 108.440 108.800 0.061 0.000 2.396 92 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.214 92 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.214 92 G C 1.899 176.792 174.900 -0.011 0.000 1.166 92 G CA 0.725 45.844 45.100 0.032 0.000 0.793 92 G HN 0.407 nan 8.290 nan 0.000 0.533 93 A N 0.377 123.167 122.820 -0.050 0.000 1.972 93 A HA 0.120 4.440 4.320 -0.000 0.000 0.219 93 A C 1.795 179.345 177.584 -0.057 0.000 1.169 93 A CA 0.985 52.984 52.037 -0.064 0.000 0.635 93 A CB -0.299 18.647 19.000 -0.089 0.000 0.810 93 A HN 0.388 nan 8.150 nan 0.000 0.446 100 G N 0.584 109.242 108.800 -0.236 0.000 2.402 100 G HA2 0.185 4.145 3.960 -0.000 0.000 0.216 100 G HA3 0.185 4.145 3.960 -0.000 0.000 0.216 100 G C 0.938 175.826 174.900 -0.021 0.000 1.162 100 G CA 1.099 46.179 45.100 -0.034 0.000 0.777 100 G HN 0.335 nan 8.290 nan 0.000 0.539 104 I N 2.270 122.852 120.570 0.020 0.000 2.371 104 I HA 0.491 4.660 4.170 -0.000 0.000 0.290 104 I C 1.133 177.344 176.117 0.157 0.000 1.028 104 I CA -0.719 60.593 61.300 0.020 0.000 1.345 104 I CB 1.724 39.694 38.000 -0.051 0.000 1.407 104 I HN 0.228 nan 8.210 nan 0.000 0.501 105 A N 7.694 130.567 122.820 0.088 0.000 2.540 105 A HA 0.283 4.603 4.320 -0.000 0.000 0.239 105 A C -0.062 177.625 177.584 0.172 0.000 1.061 105 A CA 0.458 52.548 52.037 0.089 0.000 0.758 105 A CB -0.206 18.800 19.000 0.011 0.000 0.991 105 A HN 0.930 nan 8.150 nan 0.000 0.502 106 H N 0.208 119.287 119.070 0.016 0.000 2.950 106 H HA 0.590 5.146 4.556 -0.000 0.000 0.307 106 H C -1.721 173.675 175.328 0.112 0.000 1.403 106 H CA -0.652 55.423 56.048 0.044 0.000 1.145 106 H CB 0.910 30.681 29.762 0.016 0.000 1.844 106 H HN 0.823 nan 8.280 nan 0.000 0.515 107 H N 0.585 119.670 119.070 0.024 0.000 2.856 107 H HA 0.688 5.244 4.556 -0.000 0.000 0.355 107 H C -1.599 173.800 175.328 0.118 0.000 1.079 107 H CA 0.271 56.312 56.048 -0.012 0.000 1.240 107 H CB 1.785 31.538 29.762 -0.013 0.000 1.701 107 H HN 0.970 nan 8.280 nan 0.000 0.527 108 A N 4.929 127.475 122.820 -0.457 0.000 2.274 108 A HA 0.344 4.664 4.320 -0.000 0.000 0.309 108 A C -1.412 175.937 177.584 -0.392 0.000 1.226 108 A CA -0.616 51.256 52.037 -0.275 0.000 0.853 108 A CB -0.116 18.829 19.000 -0.091 0.000 1.146 108 A HN 0.791 nan 8.150 nan 0.000 0.518 109 Y N 3.114 123.263 120.300 -0.252 0.000 2.700 109 Y HA 0.350 4.900 4.550 -0.000 0.000 0.333 109 Y C -0.420 175.439 175.900 -0.068 0.000 1.036 109 Y CA -0.844 57.175 58.100 -0.134 0.000 1.287 109 Y CB 0.451 38.891 38.460 -0.034 0.000 1.132 109 Y HN 0.659 nan 8.280 nan 0.000 0.510 110 D N 5.561 125.801 120.400 -0.266 0.000 2.359 110 D HA 0.123 4.763 4.640 -0.000 0.000 0.230 110 D C 0.240 176.316 176.300 -0.374 0.000 1.118 110 D CA -0.529 53.288 54.000 -0.304 0.000 0.844 110 D CB 0.631 41.342 40.800 -0.148 0.000 1.059 110 D HN 0.678 nan 8.370 nan 0.000 0.493 111 C N 2.566 121.571 119.300 -0.491 0.000 2.778 111 C HA 0.775 5.235 4.460 -0.000 0.000 0.294 111 C C 1.059 175.948 174.990 -0.168 0.000 1.331 111 C CA -0.026 58.788 59.018 -0.339 0.000 1.741 111 C CB -1.175 26.316 27.740 -0.415 0.000 2.106 111 C HN 0.733 nan 8.230 nan 0.000 0.603 112 G N 1.047 109.760 108.800 -0.145 0.000 2.758 112 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 112 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 112 G C 0.037 174.888 174.900 -0.082 0.000 1.389 112 G CA -0.014 45.032 45.100 -0.091 0.000 0.845 112 G HN 0.506 nan 8.290 nan 0.000 0.572 113 E N -0.749 119.411 120.200 -0.067 0.000 2.347 113 E HA -0.000 4.350 4.350 -0.000 0.000 0.196 113 E C 2.315 178.884 176.600 -0.051 0.000 1.008 113 E CA 1.369 57.731 56.400 -0.062 0.000 0.852 113 E CB 0.052 29.712 29.700 -0.067 0.000 0.783 113 E HN 1.023 nan 8.360 nan 0.000 0.505 114 V N -3.184 116.705 119.914 -0.041 0.000 3.427 114 V HA 0.499 4.619 4.120 -0.000 0.000 0.305 114 V C 0.355 176.440 176.094 -0.015 0.000 1.412 114 V CA -0.289 61.993 62.300 -0.029 0.000 1.086 114 V CB 0.340 32.151 31.823 -0.019 0.000 0.964 114 V HN 0.041 nan 8.190 nan 0.000 0.439 115 A N 0.959 123.767 122.820 -0.021 0.000 2.340 115 A HA 0.786 5.106 4.320 -0.000 0.000 0.331 115 A C -0.027 177.554 177.584 -0.004 0.000 1.140 115 A CA -0.945 51.087 52.037 -0.009 0.000 0.801 115 A CB 1.234 20.224 19.000 -0.016 0.000 1.234 115 A HN 0.481 nan 8.150 nan 0.000 0.469 116 R N 1.870 122.384 120.500 0.023 0.000 2.390 116 R HA 0.417 4.757 4.340 -0.000 0.000 0.291 116 R C -2.546 173.796 176.300 0.069 0.000 1.070 116 R CA -1.464 54.663 56.100 0.045 0.000 1.014 116 R CB 0.339 30.672 30.300 0.056 0.000 1.007 116 R HN 0.418 nan 8.270 nan 0.000 0.466 117 P HA -0.048 nan 4.420 nan 0.000 0.262 117 P C -1.241 176.195 177.300 0.227 0.000 1.199 117 P CA 0.249 63.465 63.100 0.193 0.000 0.763 117 P CB 0.487 32.316 31.700 0.214 0.000 0.790 118 D N 2.585 123.166 120.400 0.301 0.000 2.338 118 D HA 0.019 4.659 4.640 -0.000 0.000 0.255 118 D C 1.180 177.540 176.300 0.101 0.000 1.237 118 D CA -0.126 53.978 54.000 0.174 0.000 0.883 118 D CB 0.624 41.523 40.800 0.165 0.000 1.087 118 D HN -0.032 nan 8.370 nan 0.000 0.485 119 V N 3.760 123.717 119.914 0.072 0.000 2.287 119 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 119 V C 2.280 178.370 176.094 -0.007 0.000 1.053 119 V CA 1.724 64.046 62.300 0.036 0.000 1.027 119 V CB -0.607 31.243 31.823 0.045 0.000 0.646 119 V HN 0.686 nan 8.190 nan 0.000 0.447 120 Q N -0.493 119.307 119.800 -0.000 0.000 2.170 120 Q HA -0.159 4.181 4.340 -0.000 0.000 0.203 120 Q C 2.394 178.355 176.000 -0.065 0.000 0.976 120 Q CA 1.632 57.425 55.803 -0.017 0.000 0.858 120 Q CB -0.369 28.369 28.738 0.001 0.000 0.907 120 Q HN 0.699 nan 8.270 nan 0.000 0.433 121 A N 0.696 123.461 122.820 -0.091 0.000 1.933 121 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 121 A C 1.961 179.350 177.584 -0.324 0.000 1.175 121 A CA 1.044 52.968 52.037 -0.190 0.000 0.628 121 A CB -0.529 18.351 19.000 -0.201 0.000 0.814 121 A HN 0.321 nan 8.150 nan 0.000 0.444 122 I N -0.453 119.921 120.570 -0.326 0.000 2.315 122 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 122 I C 2.217 178.199 176.117 -0.224 0.000 1.117 122 I CA 1.843 62.960 61.300 -0.306 0.000 1.404 122 I CB -0.379 37.521 38.000 -0.166 0.000 1.071 122 I HN 0.426 nan 8.210 nan 0.000 0.419 123 D N 0.988 121.290 120.400 -0.163 0.000 2.117 123 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 123 D C 2.208 178.384 176.300 -0.206 0.000 0.987 123 D CA 1.398 55.300 54.000 -0.163 0.000 0.829 123 D CB 0.134 40.917 40.800 -0.028 0.000 0.961 123 D HN 0.292 nan 8.370 nan 0.000 0.460 124 A N 0.153 122.880 122.820 -0.154 0.000 1.902 124 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 124 A C 2.347 179.834 177.584 -0.162 0.000 1.181 124 A CA 1.131 53.089 52.037 -0.132 0.000 0.623 124 A CB -0.792 18.147 19.000 -0.101 0.000 0.818 124 A HN 0.384 nan 8.150 nan 0.000 0.443 125 I N -0.287 120.170 120.570 -0.188 0.000 2.179 125 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 125 I C 2.312 178.315 176.117 -0.191 0.000 1.088 125 I CA 1.217 62.418 61.300 -0.165 0.000 1.357 125 I CB -0.390 37.528 38.000 -0.137 0.000 1.051 125 I HN 0.286 nan 8.210 nan 0.000 0.409 126 L N 0.326 121.383 121.223 -0.277 0.000 2.131 126 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 126 L C 2.006 178.658 176.870 -0.363 0.000 1.092 126 L CA 1.539 56.150 54.840 -0.382 0.000 0.759 126 L CB -0.713 40.930 42.059 -0.694 0.000 0.903 126 L HN 0.310 nan 8.230 nan 0.000 0.435 127 N N -0.174 118.340 118.700 -0.311 0.000 2.250 127 N HA -0.052 4.688 4.740 -0.000 0.000 0.181 127 N C 1.927 177.371 175.510 -0.109 0.000 1.017 127 N CA 1.094 54.045 53.050 -0.165 0.000 0.866 127 N CB -0.160 38.271 38.487 -0.092 0.000 0.985 127 N HN 0.247 nan 8.380 nan 0.000 0.429 128 A N -0.098 122.650 122.820 -0.120 0.000 1.898 128 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 128 A C 0.687 178.210 177.584 -0.102 0.000 1.181 128 A CA 1.306 53.283 52.037 -0.100 0.000 0.620 128 A CB -0.069 18.866 19.000 -0.108 0.000 0.819 128 A HN 0.226 nan 8.150 nan 0.000 0.442 129 D N -1.375 118.953 120.400 -0.119 0.000 2.432 129 D HA 0.281 4.921 4.640 -0.000 0.000 0.265 129 D C -2.028 174.223 176.300 -0.082 0.000 1.160 129 D CA -2.128 51.809 54.000 -0.105 0.000 0.911 129 D CB 1.197 41.916 40.800 -0.135 0.000 1.052 129 D HN 0.085 nan 8.370 nan 0.000 0.508 130 P HA -0.063 nan 4.420 nan 0.000 0.234 130 P C 1.038 178.327 177.300 -0.019 0.000 1.167 130 P CA 0.518 63.597 63.100 -0.036 0.000 0.763 130 P CB 0.360 32.048 31.700 -0.019 0.000 0.835 131 T N 0.245 114.784 114.554 -0.025 0.000 2.995 131 T HA 0.047 4.397 4.350 -0.000 0.000 0.269 131 T C 1.107 175.813 174.700 0.009 0.000 1.091 131 T CA 0.255 62.349 62.100 -0.011 0.000 1.128 131 T CB -0.460 68.395 68.868 -0.023 0.000 0.891 131 T HN 0.106 nan 8.240 nan 0.000 0.492 132 I N 2.321 122.894 120.570 0.005 0.000 2.618 132 I HA -0.002 4.168 4.170 -0.000 0.000 0.284 132 I C 1.325 177.484 176.117 0.069 0.000 1.146 132 I CA 0.010 61.334 61.300 0.040 0.000 1.425 132 I CB 1.071 39.085 38.000 0.024 0.000 1.383 132 I HN 0.185 nan 8.210 nan 0.000 0.562 133 S N 3.888 119.674 115.700 0.144 0.000 2.589 133 S HA 0.229 4.699 4.470 -0.000 0.000 0.235 133 S C 0.389 175.120 174.600 0.218 0.000 1.051 133 S CA -0.312 58.003 58.200 0.192 0.000 0.978 133 S CB 0.271 63.633 63.200 0.270 0.000 0.929 133 S HN 0.648 nan 8.310 nan 0.000 0.523 134 H N -0.010 119.098 119.070 0.064 0.000 2.865 134 H HA 0.621 5.177 4.556 -0.000 0.000 0.372 134 H C -1.379 174.016 175.328 0.113 0.000 1.173 134 H CA -0.972 55.134 56.048 0.096 0.000 1.147 134 H CB 2.032 31.841 29.762 0.077 0.000 1.805 134 H HN 0.135 nan 8.280 nan 0.000 0.553 135 I N 1.524 122.259 120.570 0.276 0.000 2.499 135 I HA 0.489 4.659 4.170 -0.000 0.000 0.288 135 I C -0.311 176.003 176.117 0.329 0.000 1.048 135 I CA -0.468 60.992 61.300 0.266 0.000 1.062 135 I CB 1.827 39.962 38.000 0.224 0.000 1.238 135 I HN 0.561 nan 8.210 nan 0.000 0.426 139 H N 1.708 120.795 119.070 0.029 0.000 2.287 139 H HA 0.160 4.716 4.556 -0.000 0.000 0.309 139 H C 1.231 176.587 175.328 0.046 0.000 1.059 139 H CA 1.313 57.387 56.048 0.043 0.000 1.357 139 H CB 0.563 30.346 29.762 0.035 0.000 1.409 139 H HN 0.574 nan 8.280 nan 0.000 0.515 140 S N 1.006 116.689 115.700 -0.027 0.000 2.461 140 S HA 0.075 4.545 4.470 -0.000 0.000 0.322 140 S C -0.751 173.838 174.600 -0.018 0.000 1.063 140 S CA -0.689 57.444 58.200 -0.113 0.000 1.120 140 S CB 1.017 64.103 63.200 -0.189 0.000 0.968 140 S HN 0.425 nan 8.310 nan 0.000 0.467 141 E N 3.866 124.082 120.200 0.026 0.000 1.865 141 E HA 0.225 4.575 4.350 -0.000 0.000 0.269 141 E C 0.961 177.612 176.600 0.084 0.000 1.177 141 E CA -0.054 56.402 56.400 0.093 0.000 0.932 141 E CB -0.088 29.659 29.700 0.079 0.000 1.066 141 E HN 0.637 nan 8.360 nan 0.000 0.405 142 T N 1.933 116.556 114.554 0.115 0.000 2.946 142 T HA -0.146 4.204 4.350 -0.000 0.000 0.271 142 T C 1.425 176.217 174.700 0.153 0.000 1.104 142 T CA 1.555 63.711 62.100 0.094 0.000 1.114 142 T CB -0.137 68.758 68.868 0.045 0.000 0.867 142 T HN 0.418 nan 8.240 nan 0.000 0.513 143 T N 2.057 116.726 114.554 0.192 0.000 2.759 143 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 143 T C 2.255 176.951 174.700 -0.007 0.000 1.042 143 T CA 1.848 63.987 62.100 0.064 0.000 1.140 143 T CB -0.354 68.490 68.868 -0.039 0.000 0.864 143 T HN 0.732 nan 8.240 nan 0.000 0.455 144 T N -2.524 112.012 114.554 -0.031 0.000 3.016 144 T HA 0.540 4.890 4.350 -0.000 0.000 0.271 144 T C 0.939 175.559 174.700 -0.135 0.000 0.968 144 T CA 0.430 62.472 62.100 -0.097 0.000 0.891 144 T CB 0.506 69.318 68.868 -0.094 0.000 1.149 144 T HN 0.679 nan 8.240 nan 0.000 0.524 148 N N 5.218 124.013 118.700 0.159 0.000 2.493 148 N HA 0.547 5.287 4.740 -0.000 0.000 0.275 148 N C -2.459 173.182 175.510 0.219 0.000 1.186 148 N CA -1.361 51.797 53.050 0.179 0.000 0.978 148 N CB 0.984 39.576 38.487 0.175 0.000 1.184 148 N HN 0.426 nan 8.380 nan 0.000 0.487 149 P HA 0.148 nan 4.420 nan 0.000 0.231 149 P C 1.036 178.427 177.300 0.151 0.000 1.811 149 P CA -0.140 63.048 63.100 0.145 0.000 1.051 149 P CB -0.529 31.241 31.700 0.117 0.000 1.951 150 I N -0.203 120.448 120.570 0.135 0.000 2.454 150 I HA -0.263 3.907 4.170 -0.000 0.000 0.254 150 I C 1.249 177.485 176.117 0.197 0.000 1.156 150 I CA 1.467 62.872 61.300 0.175 0.000 1.433 150 I CB -0.936 37.016 38.000 -0.080 0.000 1.082 150 I HN 0.027 nan 8.210 nan 0.000 0.432 151 D N 1.840 122.299 120.400 0.100 0.000 2.077 151 D HA -0.254 4.386 4.640 -0.000 0.000 0.193 151 D C 1.909 178.261 176.300 0.087 0.000 0.989 151 D CA 1.653 55.705 54.000 0.086 0.000 0.831 151 D CB -0.556 40.277 40.800 0.056 0.000 0.979 151 D HN 0.510 nan 8.370 nan 0.000 0.449 152 E N 0.197 120.441 120.200 0.074 0.000 2.110 152 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 152 E C 2.331 178.945 176.600 0.024 0.000 0.988 152 E CA 0.925 57.357 56.400 0.054 0.000 0.804 152 E CB -0.040 29.694 29.700 0.057 0.000 0.745 152 E HN 0.180 nan 8.360 nan 0.000 0.458 153 V N 0.792 120.719 119.914 0.021 0.000 2.515 153 V HA -0.140 3.980 4.120 -0.000 0.000 0.250 153 V C 2.290 178.177 176.094 -0.344 0.000 1.058 153 V CA 1.786 64.035 62.300 -0.084 0.000 1.064 153 V CB -0.710 31.124 31.823 0.018 0.000 0.675 153 V HN 0.393 nan 8.190 nan 0.000 0.461 154 G N -0.205 108.426 108.800 -0.283 0.000 2.408 154 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 154 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 154 G C 1.756 176.616 174.900 -0.067 0.000 1.150 154 G CA 0.926 45.841 45.100 -0.308 0.000 0.776 154 G HN 0.581 nan 8.290 nan 0.000 0.542 155 A N 0.305 123.135 122.820 0.016 0.000 1.933 155 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 155 A C 2.332 179.893 177.584 -0.038 0.000 1.175 155 A CA 1.341 53.376 52.037 -0.004 0.000 0.628 155 A CB -0.370 18.649 19.000 0.032 0.000 0.814 155 A HN 0.306 nan 8.150 nan 0.000 0.444 156 L N -0.402 120.806 121.223 -0.025 0.000 2.017 156 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 156 L C 2.957 179.869 176.870 0.070 0.000 1.073 156 L CA 1.934 56.813 54.840 0.065 0.000 0.745 156 L CB -0.983 41.095 42.059 0.032 0.000 0.894 156 L HN 0.390 nan 8.230 nan 0.000 0.432 157 A N -1.766 120.991 122.820 -0.105 0.000 1.908 157 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 157 A C 2.396 179.952 177.584 -0.047 0.000 1.181 157 A CA 1.890 53.866 52.037 -0.102 0.000 0.627 157 A CB -0.919 17.910 19.000 -0.283 0.000 0.818 157 A HN 0.622 nan 8.150 nan 0.000 0.445 158 H N -0.569 118.368 119.070 -0.223 0.000 2.363 158 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 158 H C 2.355 177.542 175.328 -0.235 0.000 1.074 158 H CA 1.608 57.467 56.048 -0.315 0.000 1.354 158 H CB -0.127 29.157 29.762 -0.797 0.000 1.397 158 H HN 0.504 nan 8.280 nan 0.000 0.516 159 R N -0.133 120.248 120.500 -0.199 0.000 2.083 159 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 159 R C 1.249 177.272 176.300 -0.462 0.000 1.137 159 R CA 1.833 57.726 56.100 -0.346 0.000 0.951 159 R CB -0.223 29.842 30.300 -0.391 0.000 0.851 159 R HN 0.345 nan 8.270 nan 0.000 0.434 160 Y N -0.524 119.694 120.300 -0.137 0.000 2.461 160 Y HA 0.275 4.825 4.550 -0.000 0.000 0.277 160 Y C 1.090 176.920 175.900 -0.117 0.000 1.182 160 Y CA 0.329 58.363 58.100 -0.111 0.000 1.276 160 Y CB 0.681 39.092 38.460 -0.081 0.000 1.087 160 Y HN 0.363 nan 8.280 nan 0.000 0.519 161 G N 1.144 109.903 108.800 -0.068 0.000 2.314 161 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.292 161 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.292 161 G C -0.217 174.666 174.900 -0.028 0.000 1.059 161 G CA -0.169 44.881 45.100 -0.084 0.000 0.982 161 G HN 0.082 nan 8.290 nan 0.000 0.505 162 K N 0.119 120.514 120.400 -0.009 0.000 2.156 162 K HA 0.581 4.901 4.320 -0.000 0.000 0.250 162 K C 0.427 177.010 176.600 -0.028 0.000 0.955 162 K CA -0.591 55.686 56.287 -0.015 0.000 0.855 162 K CB 1.202 33.713 32.500 0.018 0.000 1.101 162 K HN 0.091 nan 8.250 nan 0.000 0.434 163 T N 2.181 116.646 114.554 -0.148 0.000 2.814 163 T HA 0.078 4.428 4.350 -0.000 0.000 0.297 163 T C -0.610 174.158 174.700 0.114 0.000 0.956 163 T CA 0.061 62.089 62.100 -0.121 0.000 1.123 163 T CB -0.128 68.432 68.868 -0.513 0.000 0.902 163 T HN 0.224 nan 8.240 nan 0.000 0.528 164 Y N 4.539 124.882 120.300 0.071 0.000 2.335 164 Y HA 0.538 5.087 4.550 -0.000 0.000 0.339 164 Y C -0.594 175.415 175.900 0.181 0.000 0.987 164 Y CA -1.983 56.190 58.100 0.121 0.000 1.140 164 Y CB 0.301 38.833 38.460 0.120 0.000 1.173 164 Y HN 0.520 nan 8.280 nan 0.000 0.486 165 I N 6.818 127.465 120.570 0.129 0.000 2.378 165 I HA 0.418 4.588 4.170 -0.000 0.000 0.291 165 I C -1.018 174.971 176.117 -0.214 0.000 0.992 165 I CA -0.967 60.341 61.300 0.013 0.000 1.154 165 I CB 1.605 39.658 38.000 0.088 0.000 1.315 165 I HN 0.228 nan 8.210 nan 0.000 0.448 166 V N 4.741 124.508 119.914 -0.246 0.000 2.483 166 V HA 0.215 4.335 4.120 -0.000 0.000 0.297 166 V C -0.455 175.580 176.094 -0.099 0.000 1.027 166 V CA -0.606 61.549 62.300 -0.243 0.000 0.855 166 V CB 1.969 33.565 31.823 -0.378 0.000 0.995 166 V HN 0.643 nan 8.190 nan 0.000 0.424 167 D N 4.395 124.770 120.400 -0.041 0.000 2.422 167 D HA 0.537 5.177 4.640 -0.000 0.000 0.227 167 D C 0.139 176.445 176.300 0.009 0.000 1.190 167 D CA 0.198 54.182 54.000 -0.027 0.000 0.905 167 D CB 1.276 42.072 40.800 -0.005 0.000 1.034 167 D HN 0.689 nan 8.370 nan 0.000 0.507 171 S N 0.275 116.002 115.700 0.045 0.000 2.930 171 S HA 0.429 4.899 4.470 -0.000 0.000 0.253 171 S C 0.109 174.816 174.600 0.179 0.000 1.083 171 S CA -0.239 57.994 58.200 0.056 0.000 0.836 171 S CB -0.443 62.705 63.200 -0.087 0.000 0.814 171 S HN 0.439 nan 8.310 nan 0.000 0.467 172 F N 4.346 124.362 119.950 0.111 0.000 2.602 172 F HA 0.446 4.973 4.527 -0.000 0.000 0.385 172 F C 1.502 177.391 175.800 0.149 0.000 1.063 172 F CA 1.208 59.291 58.000 0.138 0.000 1.233 172 F CB -0.020 39.080 39.000 0.167 0.000 1.067 172 F HN 0.607 nan 8.300 nan 0.000 0.564 173 G N 3.604 112.029 108.800 -0.626 0.000 2.234 173 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.235 173 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.235 173 G C 0.952 175.743 174.900 -0.181 0.000 0.997 173 G CA 0.185 45.010 45.100 -0.458 0.000 0.623 173 G HN 1.483 nan 8.290 nan 0.000 0.514 174 G N -0.557 108.219 108.800 -0.040 0.000 2.945 174 G HA2 0.562 4.522 3.960 -0.000 0.000 0.225 174 G HA3 0.562 4.522 3.960 -0.000 0.000 0.225 174 G C 0.276 175.242 174.900 0.110 0.000 1.046 174 G CA 0.364 45.511 45.100 0.077 0.000 0.842 174 G HN 0.604 nan 8.290 nan 0.000 0.543 175 I N 1.475 122.050 120.570 0.008 0.000 2.478 175 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 175 I C -2.376 173.654 176.117 -0.146 0.000 1.042 175 I CA -1.915 59.314 61.300 -0.118 0.000 1.067 175 I CB 2.592 40.593 38.000 0.003 0.000 1.233 175 I HN -0.136 nan 8.210 nan 0.000 0.431 179 I N 0.662 121.119 120.570 -0.188 0.000 2.530 179 I HA -0.077 4.093 4.170 -0.000 0.000 0.257 179 I C 1.805 177.780 176.117 -0.238 0.000 1.179 179 I CA 1.355 62.531 61.300 -0.207 0.000 1.440 179 I CB -0.194 37.664 38.000 -0.237 0.000 1.087 179 I HN 0.213 nan 8.210 nan 0.000 0.440 180 A N 1.697 124.302 122.820 -0.358 0.000 1.872 180 A HA 0.116 4.436 4.320 -0.000 0.000 0.214 180 A C 2.587 180.040 177.584 -0.219 0.000 1.187 180 A CA 1.593 53.505 52.037 -0.207 0.000 0.614 180 A CB -0.946 17.939 19.000 -0.191 0.000 0.826 180 A HN 0.558 nan 8.150 nan 0.000 0.442 181 A N -0.461 122.208 122.820 -0.251 0.000 2.015 181 A HA 0.081 4.401 4.320 -0.000 0.000 0.219 181 A C 1.895 179.179 177.584 -0.499 0.000 1.163 181 A CA 1.224 53.059 52.037 -0.336 0.000 0.646 181 A CB -0.497 18.384 19.000 -0.197 0.000 0.806 181 A HN 0.457 nan 8.150 nan 0.000 0.448 182 L N -1.212 119.838 121.223 -0.288 0.000 2.591 182 L HA 0.058 4.398 4.340 -0.000 0.000 0.228 182 L C 0.155 177.047 176.870 0.036 0.000 1.133 182 L CA -0.014 54.757 54.840 -0.116 0.000 0.880 182 L CB -0.552 41.505 42.059 -0.002 0.000 1.033 182 L HN 0.542 nan 8.230 nan 0.000 0.450 183 H N -1.094 118.039 119.070 0.105 0.000 2.839 183 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 183 H C 0.234 175.747 175.328 0.307 0.000 1.224 183 H CA 0.484 56.636 56.048 0.172 0.000 1.144 183 H CB -2.045 27.796 29.762 0.132 0.000 1.372 183 H HN 0.327 nan 8.280 nan 0.000 0.408 184 I N 1.555 122.305 120.570 0.301 0.000 2.342 184 I HA 0.024 4.194 4.170 -0.000 0.000 0.291 184 I C 1.282 177.516 176.117 0.194 0.000 1.010 184 I CA -0.004 61.425 61.300 0.215 0.000 1.308 184 I CB 1.040 39.039 38.000 -0.002 0.000 1.400 184 I HN 0.017 nan 8.210 nan 0.000 0.488 185 D N 4.919 125.387 120.400 0.114 0.000 2.240 185 D HA -0.002 4.638 4.640 -0.000 0.000 0.206 185 D C -0.513 175.506 176.300 -0.468 0.000 0.963 185 D CA 1.423 55.341 54.000 -0.137 0.000 0.863 185 D CB 0.374 41.140 40.800 -0.057 0.000 0.973 185 D HN 0.363 nan 8.370 nan 0.000 0.501 186 Y N 0.541 120.844 120.300 0.004 0.000 2.332 186 Y HA 0.299 4.849 4.550 -0.000 0.000 0.325 186 Y C -0.550 175.304 175.900 -0.076 0.000 1.054 186 Y CA -0.805 57.278 58.100 -0.030 0.000 1.119 186 Y CB 2.041 40.486 38.460 -0.025 0.000 1.168 186 Y HN -0.215 nan 8.280 nan 0.000 0.439 187 L N 6.126 127.365 121.223 0.027 0.000 2.280 187 L HA 0.608 4.948 4.340 -0.000 0.000 0.287 187 L C -0.995 175.817 176.870 -0.096 0.000 1.023 187 L CA -0.509 54.286 54.840 -0.075 0.000 0.819 187 L CB 0.603 42.574 42.059 -0.147 0.000 1.212 187 L HN 0.650 nan 8.230 nan 0.000 0.420 188 I N 3.981 124.479 120.570 -0.120 0.000 2.377 188 I HA 0.458 4.628 4.170 -0.000 0.000 0.293 188 I C 0.258 176.197 176.117 -0.298 0.000 0.987 188 I CA -0.128 61.061 61.300 -0.185 0.000 1.185 188 I CB 1.875 39.804 38.000 -0.118 0.000 1.341 188 I HN 0.595 nan 8.210 nan 0.000 0.455 189 S N 3.180 118.523 115.700 -0.596 0.000 2.671 189 S HA 0.573 5.043 4.470 -0.000 0.000 0.277 189 S C -1.027 173.040 174.600 -0.888 0.000 1.165 189 S CA -0.459 57.369 58.200 -0.619 0.000 0.822 189 S CB 2.063 65.034 63.200 -0.382 0.000 1.150 189 S HN 0.618 nan 8.310 nan 0.000 0.479 190 S N 0.115 115.541 115.700 -0.457 0.000 2.651 190 S HA 0.735 5.204 4.470 -0.000 0.000 0.291 190 S C 0.763 175.314 174.600 -0.081 0.000 1.141 190 S CA 0.062 58.068 58.200 -0.324 0.000 1.027 190 S CB 1.260 64.359 63.200 -0.168 0.000 1.043 190 S HN 1.021 nan 8.310 nan 0.000 0.530 191 A N 2.161 124.870 122.820 -0.185 0.000 2.147 191 A HA 0.163 4.483 4.320 -0.000 0.000 0.211 191 A C 1.169 178.839 177.584 0.144 0.000 1.160 191 A CA 0.365 52.351 52.037 -0.085 0.000 0.781 191 A CB -0.321 18.127 19.000 -0.921 0.000 0.842 191 A HN 0.895 nan 8.150 nan 0.000 0.475 192 N N -0.759 117.956 118.700 0.026 0.000 2.389 192 N HA 0.167 4.907 4.740 -0.000 0.000 0.260 192 N C 0.141 175.677 175.510 0.043 0.000 1.191 192 N CA -0.163 52.920 53.050 0.055 0.000 0.885 192 N CB 0.534 39.027 38.487 0.010 0.000 1.162 192 N HN 0.354 nan 8.380 nan 0.000 0.512 193 K N -0.147 120.296 120.400 0.071 0.000 4.563 193 K HA 0.307 4.627 4.320 -0.000 0.000 0.275 193 K C 1.204 177.864 176.600 0.100 0.000 1.045 193 K CA -0.200 56.110 56.287 0.039 0.000 1.901 193 K CB -0.271 32.228 32.500 -0.001 0.000 3.095 193 K HN -0.037 nan 8.250 nan 0.000 0.770 194 C N 2.067 121.448 119.300 0.136 0.000 2.411 194 C HA -0.040 4.420 4.460 -0.000 0.000 0.279 194 C C 2.434 177.524 174.990 0.168 0.000 1.288 194 C CA 0.498 59.657 59.018 0.235 0.000 1.764 194 C CB -0.818 27.057 27.740 0.224 0.000 1.974 194 C HN 0.430 nan 8.230 nan 0.000 0.498 195 I N 0.034 120.701 120.570 0.162 0.000 2.928 195 I HA -0.085 4.085 4.170 -0.000 0.000 0.266 195 I C 1.281 177.449 176.117 0.086 0.000 1.234 195 I CA 1.195 62.558 61.300 0.105 0.000 1.483 195 I CB -1.400 36.742 38.000 0.238 0.000 1.097 195 I HN 0.523 nan 8.210 nan 0.000 0.455 196 Q N 0.107 119.987 119.800 0.133 0.000 2.494 196 Q HA -0.167 4.173 4.340 -0.000 0.000 0.272 196 Q C 0.791 176.867 176.000 0.127 0.000 1.145 196 Q CA 0.396 56.267 55.803 0.114 0.000 0.943 196 Q CB -2.087 26.707 28.738 0.093 0.000 1.338 196 Q HN 0.602 nan 8.270 nan 0.000 0.492 197 G N -0.540 108.380 108.800 0.201 0.000 2.509 197 G HA2 0.577 4.537 3.960 -0.000 0.000 0.269 197 G HA3 0.577 4.537 3.960 -0.000 0.000 0.269 197 G C -0.389 174.632 174.900 0.202 0.000 1.416 197 G CA -0.287 44.979 45.100 0.276 0.000 1.052 197 G HN 0.068 nan 8.290 nan 0.000 0.542 198 V N 1.902 121.946 119.914 0.216 0.000 2.667 198 V HA 0.464 4.584 4.120 -0.000 0.000 0.308 198 V C -1.772 174.375 176.094 0.089 0.000 1.048 198 V CA -1.473 60.914 62.300 0.145 0.000 0.928 198 V CB 2.303 34.226 31.823 0.167 0.000 1.004 198 V HN 0.630 nan 8.190 nan 0.000 0.444 199 P HA 0.309 nan 4.420 nan 0.000 0.270 199 P C 0.362 177.687 177.300 0.041 0.000 1.223 199 P CA 0.637 63.732 63.100 -0.008 0.000 0.785 199 P CB 1.245 32.944 31.700 -0.001 0.000 0.923 200 G N 0.347 109.158 108.800 0.019 0.000 3.511 200 G HA2 0.046 4.006 3.960 -0.000 0.000 0.218 200 G HA3 0.046 4.006 3.960 -0.000 0.000 0.218 200 G C -0.394 174.646 174.900 0.233 0.000 1.001 200 G CA -0.001 45.182 45.100 0.138 0.000 0.877 200 G HN 0.632 nan 8.290 nan 0.000 0.450 201 F N -0.393 119.571 119.950 0.023 0.000 2.713 201 F HA 0.928 5.455 4.527 -0.000 0.000 0.311 201 F C -0.360 175.453 175.800 0.022 0.000 1.141 201 F CA -1.167 56.874 58.000 0.068 0.000 0.939 201 F CB 0.908 40.054 39.000 0.243 0.000 1.325 201 F HN 0.727 nan 8.300 nan 0.000 0.453 202 A N 0.955 123.806 122.820 0.051 0.000 2.475 202 A HA 1.000 5.320 4.320 -0.000 0.000 0.281 202 A C -1.691 175.965 177.584 0.121 0.000 1.263 202 A CA -0.551 51.390 52.037 -0.161 0.000 0.776 202 A CB 1.605 20.497 19.000 -0.180 0.000 1.347 202 A HN 1.512 nan 8.150 nan 0.000 0.443 203 F N -2.900 117.039 119.950 -0.018 0.000 2.693 203 F HA 0.737 5.263 4.527 -0.000 0.000 0.309 203 F C -1.434 174.347 175.800 -0.033 0.000 1.129 203 F CA -1.245 56.759 58.000 0.006 0.000 0.948 203 F CB 1.184 40.195 39.000 0.019 0.000 1.315 203 F HN 0.353 nan 8.300 nan 0.000 0.447 204 V N 2.882 122.932 119.914 0.227 0.000 2.577 204 V HA 0.478 4.598 4.120 -0.000 0.000 0.303 204 V C -0.451 175.717 176.094 0.123 0.000 1.042 204 V CA -0.686 61.687 62.300 0.122 0.000 0.872 204 V CB 1.806 33.688 31.823 0.099 0.000 0.998 204 V HN 0.729 nan 8.190 nan 0.000 0.423 205 I N 4.399 125.014 120.570 0.073 0.000 2.328 205 I HA 0.751 4.921 4.170 -0.000 0.000 0.287 205 I C 0.384 176.509 176.117 0.015 0.000 1.012 205 I CA -0.152 61.166 61.300 0.030 0.000 1.195 205 I CB 1.436 39.419 38.000 -0.029 0.000 1.350 205 I HN 0.720 nan 8.210 nan 0.000 0.464 206 A N 6.552 129.317 122.820 -0.091 0.000 2.386 206 A HA 0.650 4.969 4.320 -0.000 0.000 0.308 206 A C -0.378 176.880 177.584 -0.543 0.000 1.128 206 A CA -0.834 50.990 52.037 -0.356 0.000 0.789 206 A CB 1.437 20.097 19.000 -0.565 0.000 1.325 206 A HN 0.733 nan 8.150 nan 0.000 0.437 207 R N 0.734 120.699 120.500 -0.893 0.000 2.296 207 R HA 0.091 4.431 4.340 -0.000 0.000 0.323 207 R C 0.761 176.642 176.300 -0.699 0.000 1.067 207 R CA 0.141 55.545 56.100 -1.159 0.000 0.946 207 R CB 0.368 30.108 30.300 -0.932 0.000 0.991 207 R HN 0.983 nan 8.270 nan 0.000 0.448 208 E N 2.926 122.799 120.200 -0.545 0.000 2.130 208 E HA -0.337 4.013 4.350 -0.000 0.000 0.196 208 E C 1.444 177.880 176.600 -0.273 0.000 0.998 208 E CA 1.602 57.764 56.400 -0.397 0.000 0.806 208 E CB 0.179 29.788 29.700 -0.150 0.000 0.738 208 E HN 0.725 nan 8.360 nan 0.000 0.459 209 Q N -0.177 119.490 119.800 -0.221 0.000 2.181 209 Q HA -0.204 4.136 4.340 -0.000 0.000 0.205 209 Q C 1.780 177.717 176.000 -0.105 0.000 0.980 209 Q CA 1.239 56.971 55.803 -0.119 0.000 0.862 209 Q CB 0.193 28.869 28.738 -0.104 0.000 0.905 209 Q HN 0.057 nan 8.270 nan 0.000 0.429 210 K N 0.356 120.645 120.400 -0.185 0.000 2.021 210 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 210 K C 2.092 178.693 176.600 0.001 0.000 1.047 210 K CA 0.490 56.724 56.287 -0.089 0.000 0.943 210 K CB -0.606 31.783 32.500 -0.185 0.000 0.725 210 K HN 0.287 nan 8.250 nan 0.000 0.439 211 L N 1.153 122.289 121.223 -0.146 0.000 2.079 211 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 211 L C 2.206 179.108 176.870 0.053 0.000 1.081 211 L CA 1.285 56.073 54.840 -0.086 0.000 0.752 211 L CB -0.430 41.304 42.059 -0.541 0.000 0.896 211 L HN 0.116 nan 8.230 nan 0.000 0.433 212 A N -0.483 122.343 122.820 0.010 0.000 2.131 212 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 212 A C 1.929 179.682 177.584 0.283 0.000 1.158 212 A CA 1.561 53.799 52.037 0.335 0.000 0.665 212 A CB -0.524 18.626 19.000 0.249 0.000 0.795 212 A HN 0.503 nan 8.150 nan 0.000 0.460 213 A N -2.164 120.721 122.820 0.108 0.000 2.460 213 A HA 0.348 4.668 4.320 -0.000 0.000 0.258 213 A C 1.013 178.457 177.584 -0.233 0.000 1.300 213 A CA 0.362 52.388 52.037 -0.019 0.000 0.913 213 A CB -0.686 18.329 19.000 0.025 0.000 1.031 213 A HN 0.479 nan 8.150 nan 0.000 0.512 214 C N 0.330 119.466 119.300 -0.273 0.000 2.688 214 C HA 0.230 4.690 4.460 -0.000 0.000 0.297 214 C C 0.970 175.413 174.990 -0.911 0.000 1.308 214 C CA -0.615 58.019 59.018 -0.640 0.000 1.726 214 C CB -1.783 25.934 27.740 -0.038 0.000 1.982 214 C HN 0.553 nan 8.230 nan 0.000 0.604 215 K N 1.191 120.849 120.400 -1.237 0.000 2.436 215 K HA 0.337 4.657 4.320 -0.000 0.000 0.282 215 K C 1.253 177.540 176.600 -0.522 0.000 1.044 215 K CA 1.200 56.749 56.287 -1.229 0.000 1.028 215 K CB -0.017 31.861 32.500 -1.036 0.000 0.919 215 K HN 0.531 nan 8.250 nan 0.000 0.474 216 G N 3.342 111.987 108.800 -0.258 0.000 2.159 216 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.256 216 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.256 216 G C 0.565 175.500 174.900 0.058 0.000 0.977 216 G CA 0.623 45.683 45.100 -0.067 0.000 0.652 216 G HN 0.948 nan 8.290 nan 0.000 0.531 217 H N -0.027 119.007 119.070 -0.060 0.000 2.363 217 H HA 0.184 4.740 4.556 -0.000 0.000 0.301 217 H C 2.002 177.320 175.328 -0.016 0.000 1.074 217 H CA 0.792 56.818 56.048 -0.037 0.000 1.354 217 H CB 0.166 29.905 29.762 -0.037 0.000 1.397 217 H HN 0.394 nan 8.280 nan 0.000 0.516 218 S N 0.536 116.321 115.700 0.141 0.000 2.531 218 S HA 0.039 4.509 4.470 -0.000 0.000 0.279 218 S C 1.065 175.706 174.600 0.069 0.000 1.305 218 S CA -0.465 57.788 58.200 0.089 0.000 1.058 218 S CB 0.581 63.842 63.200 0.100 0.000 0.899 218 S HN 0.324 nan 8.310 nan 0.000 0.493 219 R N 2.373 122.900 120.500 0.046 0.000 2.317 219 R HA 0.125 4.464 4.340 -0.000 0.000 0.208 219 R C 0.315 176.643 176.300 0.047 0.000 0.914 219 R CA 0.029 56.152 56.100 0.039 0.000 1.060 219 R CB 0.283 30.595 30.300 0.020 0.000 1.015 219 R HN 0.485 nan 8.270 nan 0.000 0.498 220 S N 0.585 116.319 115.700 0.057 0.000 2.437 220 S HA 0.161 4.631 4.470 -0.000 0.000 0.305 220 S C 0.700 175.366 174.600 0.111 0.000 1.109 220 S CA -0.693 57.550 58.200 0.071 0.000 1.099 220 S CB 1.326 64.559 63.200 0.055 0.000 1.004 220 S HN 0.139 nan 8.310 nan 0.000 0.475 221 L N 5.515 126.820 121.223 0.136 0.000 2.044 221 L HA 0.095 4.435 4.340 -0.000 0.000 0.205 221 L C 2.352 179.386 176.870 0.274 0.000 1.075 221 L CA 2.015 56.976 54.840 0.201 0.000 0.747 221 L CB -1.111 41.083 42.059 0.225 0.000 0.903 221 L HN 0.753 nan 8.230 nan 0.000 0.435 222 S N -0.326 115.551 115.700 0.296 0.000 2.370 222 S HA -0.096 4.374 4.470 -0.000 0.000 0.226 222 S C 1.359 176.116 174.600 0.263 0.000 1.033 222 S CA 1.222 59.647 58.200 0.374 0.000 1.011 222 S CB -0.286 63.088 63.200 0.290 0.000 0.852 222 S HN 0.264 nan 8.310 nan 0.000 0.457 223 L N 1.734 123.066 121.223 0.180 0.000 2.848 223 L HA 0.331 4.671 4.340 -0.000 0.000 0.240 223 L C 0.094 177.037 176.870 0.121 0.000 1.232 223 L CA -0.078 54.848 54.840 0.143 0.000 1.031 223 L CB -0.402 41.711 42.059 0.090 0.000 1.338 223 L HN 0.044 nan 8.230 nan 0.000 0.509 224 D N 0.178 120.657 120.400 0.132 0.000 2.435 224 D HA -0.006 4.634 4.640 -0.000 0.000 0.230 224 D C 1.325 177.710 176.300 0.142 0.000 1.215 224 D CA -0.046 54.035 54.000 0.136 0.000 0.947 224 D CB 0.788 41.675 40.800 0.145 0.000 1.048 224 D HN 0.026 nan 8.370 nan 0.000 0.512 225 L N 5.036 126.343 121.223 0.140 0.000 2.127 225 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 225 L C 1.711 178.702 176.870 0.201 0.000 1.089 225 L CA 1.562 56.486 54.840 0.140 0.000 0.757 225 L CB -0.748 41.377 42.059 0.110 0.000 0.899 225 L HN 0.547 nan 8.230 nan 0.000 0.434 226 Y N -0.534 119.842 120.300 0.126 0.000 2.133 226 Y HA -0.177 4.372 4.550 -0.000 0.000 0.287 226 Y C 2.377 178.389 175.900 0.187 0.000 1.134 226 Y CA 1.710 59.926 58.100 0.194 0.000 1.133 226 Y CB -0.446 38.085 38.460 0.118 0.000 0.987 226 Y HN 0.168 nan 8.280 nan 0.000 0.502 227 A N 0.068 123.033 122.820 0.242 0.000 1.902 227 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 227 A C 2.142 179.697 177.584 -0.048 0.000 1.181 227 A CA 1.966 54.055 52.037 0.086 0.000 0.623 227 A CB -0.992 18.078 19.000 0.117 0.000 0.818 227 A HN 0.608 nan 8.150 nan 0.000 0.443 228 Q N -1.299 118.494 119.800 -0.012 0.000 2.061 228 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 228 Q C 1.777 177.735 176.000 -0.069 0.000 0.984 228 Q CA 2.380 58.145 55.803 -0.063 0.000 0.846 228 Q CB -0.534 28.195 28.738 -0.015 0.000 0.902 228 Q HN 0.764 nan 8.270 nan 0.000 0.421 229 W N 0.876 122.048 121.300 -0.213 0.000 2.355 229 W HA -0.117 4.543 4.660 -0.000 0.000 0.309 229 W C 1.724 178.069 176.519 -0.290 0.000 1.206 229 W CA 1.692 58.890 57.345 -0.245 0.000 1.284 229 W CB -0.175 29.151 29.460 -0.224 0.000 1.145 229 W HN 0.061 nan 8.180 nan 0.000 0.502 230 R N 0.045 120.200 120.500 -0.576 0.000 2.120 230 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 230 R C 1.608 177.612 176.300 -0.494 0.000 1.123 230 R CA 1.011 56.658 56.100 -0.755 0.000 0.975 230 R CB -1.752 28.178 30.300 -0.616 0.000 0.866 230 R HN 0.204 nan 8.270 nan 0.000 0.446 234 D N 0.220 120.372 120.400 -0.413 0.000 2.249 234 D HA 0.093 4.733 4.640 -0.000 0.000 0.205 234 D C -0.016 176.096 176.300 -0.315 0.000 0.962 234 D CA 0.710 54.513 54.000 -0.330 0.000 0.860 234 D CB -0.004 40.644 40.800 -0.253 0.000 0.955 234 D HN 0.199 nan 8.370 nan 0.000 0.505 235 N N 0.624 119.159 118.700 -0.274 0.000 2.535 235 N HA 0.052 4.792 4.740 -0.000 0.000 0.294 235 N C -0.860 174.579 175.510 -0.119 0.000 1.408 235 N CA -0.286 52.657 53.050 -0.178 0.000 0.927 235 N CB 0.182 38.626 38.487 -0.071 0.000 1.276 235 N HN 0.033 nan 8.380 nan 0.000 0.505 236 H N 0.277 119.265 119.070 -0.137 0.000 2.604 236 H HA -0.192 4.364 4.556 -0.000 0.000 0.321 236 H C 1.365 176.611 175.328 -0.136 0.000 1.132 236 H CA 1.100 57.068 56.048 -0.133 0.000 1.129 236 H CB -1.392 28.293 29.762 -0.128 0.000 1.526 236 H HN 0.744 nan 8.280 nan 0.000 0.415 237 G N -0.197 108.538 108.800 -0.107 0.000 2.179 237 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 237 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 237 G C 0.408 175.244 174.900 -0.106 0.000 0.977 237 G CA 0.580 45.595 45.100 -0.142 0.000 0.641 237 G HN 0.665 nan 8.290 nan 0.000 0.533 238 K N 0.143 120.527 120.400 -0.027 0.000 2.448 238 K HA 0.260 4.580 4.320 -0.000 0.000 0.278 238 K C -0.015 176.652 176.600 0.111 0.000 1.009 238 K CA -0.492 55.861 56.287 0.109 0.000 0.995 238 K CB 0.132 32.682 32.500 0.084 0.000 0.917 238 K HN 0.182 nan 8.250 nan 0.000 0.481 239 W N 4.136 125.437 121.300 0.001 0.000 2.316 239 W HA 0.275 4.935 4.660 -0.000 0.000 0.321 239 W C 1.328 177.817 176.519 -0.049 0.000 1.203 239 W CA -0.688 56.642 57.345 -0.024 0.000 1.214 239 W CB 0.528 30.006 29.460 0.030 0.000 1.169 239 W HN 0.699 nan 8.180 nan 0.000 0.561 240 R N 0.921 121.432 120.500 0.018 0.000 2.083 240 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 240 R C 0.118 176.416 176.300 -0.004 0.000 1.137 240 R CA 1.173 57.159 56.100 -0.190 0.000 0.951 240 R CB -0.357 29.535 30.300 -0.680 0.000 0.851 240 R HN 0.221 nan 8.270 nan 0.000 0.434 241 F N -0.713 119.363 119.950 0.210 0.000 2.585 241 F HA 0.281 4.807 4.527 -0.000 0.000 0.350 241 F C 0.756 176.625 175.800 0.114 0.000 1.074 241 F CA -1.677 56.411 58.000 0.148 0.000 1.032 241 F CB -0.047 39.032 39.000 0.131 0.000 1.330 241 F HN -0.295 nan 8.300 nan 0.000 0.495 242 T N 1.323 116.033 114.554 0.259 0.000 2.933 242 T HA 0.328 4.678 4.350 -0.000 0.000 0.306 242 T C 0.077 174.735 174.700 -0.071 0.000 1.045 242 T CA -0.031 62.103 62.100 0.056 0.000 1.143 242 T CB -0.128 68.756 68.868 0.027 0.000 1.003 242 T HN 0.662 nan 8.240 nan 0.000 0.540 243 S N 3.442 118.936 115.700 -0.344 0.000 2.621 243 S HA 0.595 5.065 4.470 -0.000 0.000 0.302 243 S C -2.752 171.560 174.600 -0.481 0.000 1.093 243 S CA -1.755 56.008 58.200 -0.729 0.000 1.017 243 S CB 1.734 63.784 63.200 -1.918 0.000 1.077 243 S HN 0.484 nan 8.310 nan 0.000 0.517 244 P HA 0.139 nan 4.420 nan 0.000 0.231 244 P C 1.328 178.554 177.300 -0.123 0.000 1.811 244 P CA -0.194 62.830 63.100 -0.128 0.000 1.051 244 P CB -0.384 31.325 31.700 0.015 0.000 1.951 245 T N -1.052 113.347 114.554 -0.257 0.000 2.653 245 T HA -0.322 4.028 4.350 -0.000 0.000 0.267 245 T C 1.621 176.248 174.700 -0.121 0.000 1.037 245 T CA 1.436 63.352 62.100 -0.307 0.000 1.159 245 T CB -1.347 67.106 68.868 -0.691 0.000 0.859 245 T HN 0.352 nan 8.240 nan 0.000 0.449 246 H N 1.691 120.772 119.070 0.019 0.000 2.319 246 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 246 H C 2.988 178.412 175.328 0.161 0.000 1.092 246 H CA 2.183 58.289 56.048 0.096 0.000 1.302 246 H CB -0.941 28.861 29.762 0.066 0.000 1.373 246 H HN 0.740 nan 8.280 nan 0.000 0.497 247 T N -0.844 113.884 114.554 0.291 0.000 2.915 247 T HA -0.039 4.311 4.350 -0.000 0.000 0.269 247 T C 2.243 177.217 174.700 0.456 0.000 1.071 247 T CA 1.004 63.310 62.100 0.343 0.000 1.132 247 T CB -0.758 68.323 68.868 0.356 0.000 0.878 247 T HN 0.061 nan 8.240 nan 0.000 0.479 248 V N 1.463 121.569 119.914 0.319 0.000 2.453 248 V HA 0.034 4.154 4.120 -0.000 0.000 0.247 248 V C 2.747 179.044 176.094 0.337 0.000 1.048 248 V CA 1.157 63.629 62.300 0.286 0.000 1.049 248 V CB -0.675 31.213 31.823 0.107 0.000 0.672 248 V HN 0.458 nan 8.190 nan 0.000 0.457 249 L N 0.248 121.634 121.223 0.270 0.000 2.083 249 L HA -0.153 4.186 4.340 -0.000 0.000 0.209 249 L C 2.744 179.757 176.870 0.239 0.000 1.083 249 L CA 1.575 56.548 54.840 0.221 0.000 0.752 249 L CB -0.834 41.341 42.059 0.192 0.000 0.899 249 L HN 0.377 nan 8.230 nan 0.000 0.433 250 A N -0.209 122.784 122.820 0.287 0.000 1.933 250 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 250 A C 2.147 179.910 177.584 0.298 0.000 1.175 250 A CA 1.329 53.528 52.037 0.268 0.000 0.628 250 A CB -0.743 18.420 19.000 0.271 0.000 0.814 250 A HN 0.372 nan 8.150 nan 0.000 0.444 251 F N 0.978 121.080 119.950 0.254 0.000 2.171 251 F HA -0.044 4.483 4.527 -0.000 0.000 0.300 251 F C 2.505 178.411 175.800 0.177 0.000 1.090 251 F CA 0.870 59.028 58.000 0.262 0.000 1.293 251 F CB -0.417 38.875 39.000 0.487 0.000 1.013 251 F HN 0.249 nan 8.300 nan 0.000 0.486 252 A N -0.344 122.597 122.820 0.202 0.000 1.902 252 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 252 A C 2.096 179.663 177.584 -0.028 0.000 1.181 252 A CA 1.846 53.911 52.037 0.047 0.000 0.623 252 A CB -0.932 18.117 19.000 0.082 0.000 0.818 252 A HN 0.486 nan 8.150 nan 0.000 0.443 253 Q N -0.163 119.653 119.800 0.027 0.000 2.079 253 Q HA 0.021 4.361 4.340 -0.000 0.000 0.200 253 Q C 2.015 177.998 176.000 -0.028 0.000 0.974 253 Q CA 2.051 57.862 55.803 0.014 0.000 0.840 253 Q CB -0.623 28.154 28.738 0.065 0.000 0.898 253 Q HN 0.543 nan 8.270 nan 0.000 0.430 254 A N -0.143 122.646 122.820 -0.051 0.000 1.933 254 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 254 A C 1.916 179.388 177.584 -0.186 0.000 1.175 254 A CA 1.299 53.281 52.037 -0.091 0.000 0.628 254 A CB -0.634 18.320 19.000 -0.077 0.000 0.814 254 A HN 0.426 nan 8.150 nan 0.000 0.444 255 L N -0.081 120.960 121.223 -0.303 0.000 2.056 255 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 255 L C 2.316 179.092 176.870 -0.157 0.000 1.078 255 L CA 1.960 56.622 54.840 -0.296 0.000 0.749 255 L CB -0.604 41.248 42.059 -0.346 0.000 0.901 255 L HN 0.365 nan 8.230 nan 0.000 0.433 256 K N -0.740 119.594 120.400 -0.110 0.000 2.097 256 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 256 K C 1.896 178.463 176.600 -0.055 0.000 1.050 256 K CA 1.413 57.660 56.287 -0.068 0.000 0.938 256 K CB -0.109 32.365 32.500 -0.043 0.000 0.718 256 K HN 0.398 nan 8.250 nan 0.000 0.442 257 E N 0.675 120.846 120.200 -0.050 0.000 2.208 257 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 257 E C 1.852 178.426 176.600 -0.043 0.000 0.988 257 E CA 0.375 56.758 56.400 -0.029 0.000 0.828 257 E CB 0.054 29.751 29.700 -0.005 0.000 0.763 257 E HN 0.096 nan 8.360 nan 0.000 0.478 258 L N 0.802 121.980 121.223 -0.075 0.000 2.056 258 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 258 L C 2.138 178.958 176.870 -0.084 0.000 1.078 258 L CA 1.839 56.623 54.840 -0.093 0.000 0.749 258 L CB -0.544 41.437 42.059 -0.131 0.000 0.901 258 L HN 0.002 nan 8.230 nan 0.000 0.433 259 A N -0.611 122.162 122.820 -0.078 0.000 1.902 259 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 259 A C 2.248 179.804 177.584 -0.047 0.000 1.181 259 A CA 1.506 53.505 52.037 -0.064 0.000 0.623 259 A CB -0.498 18.467 19.000 -0.059 0.000 0.818 259 A HN 0.368 nan 8.150 nan 0.000 0.443 260 K N -0.230 120.147 120.400 -0.038 0.000 2.097 260 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 260 K C 1.860 178.447 176.600 -0.021 0.000 1.049 260 K CA 1.545 57.817 56.287 -0.025 0.000 0.933 260 K CB -0.307 32.183 32.500 -0.017 0.000 0.717 260 K HN 0.784 nan 8.250 nan 0.000 0.442 261 E N -0.408 119.777 120.200 -0.025 0.000 2.204 261 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 261 E C 0.516 177.098 176.600 -0.031 0.000 0.989 261 E CA 0.971 57.359 56.400 -0.019 0.000 0.824 261 E CB 0.186 29.869 29.700 -0.029 0.000 0.756 261 E HN 0.412 nan 8.360 nan 0.000 0.477 262 G N -0.674 108.100 108.800 -0.042 0.000 2.155 262 G HA2 0.003 3.963 3.960 -0.000 0.000 0.130 262 G HA3 0.003 3.963 3.960 -0.000 0.000 0.130 262 G C 0.499 175.365 174.900 -0.056 0.000 1.027 262 G CA -0.153 44.923 45.100 -0.042 0.000 0.705 262 G HN 0.797 nan 8.290 nan 0.000 0.496 263 G N -1.623 107.133 108.800 -0.073 0.000 2.782 263 G HA2 0.042 4.002 3.960 -0.000 0.000 0.228 263 G HA3 0.042 4.002 3.960 -0.000 0.000 0.228 263 G C 1.012 175.845 174.900 -0.111 0.000 1.372 263 G CA 0.133 45.179 45.100 -0.091 0.000 0.862 263 G HN 1.235 nan 8.290 nan 0.000 0.547 264 V N 0.830 120.667 119.914 -0.128 0.000 2.324 264 V HA -0.126 3.994 4.120 -0.000 0.000 0.250 264 V C 3.475 179.523 176.094 -0.077 0.000 1.060 264 V CA 3.573 65.789 62.300 -0.139 0.000 1.042 264 V CB -1.472 30.253 31.823 -0.165 0.000 0.650 264 V HN 1.817 nan 8.190 nan 0.000 0.450 265 A N 0.008 122.796 122.820 -0.053 0.000 1.892 265 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 265 A C 2.415 180.005 177.584 0.011 0.000 1.188 265 A CA 2.524 54.561 52.037 -0.000 0.000 0.631 265 A CB -0.803 18.190 19.000 -0.011 0.000 0.822 265 A HN 0.609 nan 8.150 nan 0.000 0.447 266 A N -0.689 122.108 122.820 -0.037 0.000 1.897 266 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 266 A C 2.231 179.748 177.584 -0.111 0.000 1.181 266 A CA 1.607 53.612 52.037 -0.053 0.000 0.620 266 A CB -0.445 18.525 19.000 -0.050 0.000 0.821 266 A HN 0.549 nan 8.150 nan 0.000 0.443 267 R N -1.056 119.337 120.500 -0.179 0.000 2.096 267 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 267 R C 2.203 178.233 176.300 -0.449 0.000 1.127 267 R CA 1.676 57.543 56.100 -0.388 0.000 0.968 267 R CB -0.545 29.479 30.300 -0.461 0.000 0.861 267 R HN 0.808 nan 8.270 nan 0.000 0.440 268 H N -0.156 118.740 119.070 -0.290 0.000 2.353 268 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 268 H C 1.499 176.785 175.328 -0.069 0.000 1.090 268 H CA 1.568 57.529 56.048 -0.146 0.000 1.327 268 H CB 0.319 30.038 29.762 -0.072 0.000 1.383 268 H HN 0.270 nan 8.280 nan 0.000 0.508 269 Q N 0.800 120.494 119.800 -0.176 0.000 2.084 269 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 269 Q C 2.558 178.480 176.000 -0.131 0.000 0.978 269 Q CA 1.227 56.923 55.803 -0.178 0.000 0.844 269 Q CB -0.424 28.274 28.738 -0.067 0.000 0.898 269 Q HN 0.522 nan 8.270 nan 0.000 0.426 270 R N -0.309 120.121 120.500 -0.117 0.000 2.062 270 R HA -0.122 4.218 4.340 -0.000 0.000 0.231 270 R C 2.231 178.558 176.300 0.045 0.000 1.136 270 R CA 1.178 57.246 56.100 -0.053 0.000 0.948 270 R CB -0.308 29.932 30.300 -0.101 0.000 0.845 270 R HN 0.314 nan 8.270 nan 0.000 0.430 271 Y N 0.403 120.634 120.300 -0.116 0.000 2.128 271 Y HA -0.329 4.221 4.550 -0.000 0.000 0.284 271 Y C 2.781 178.615 175.900 -0.110 0.000 1.154 271 Y CA 1.290 59.327 58.100 -0.105 0.000 1.149 271 Y CB -0.196 38.219 38.460 -0.075 0.000 0.976 271 Y HN 0.386 nan 8.280 nan 0.000 0.505 272 Q N 0.630 120.421 119.800 -0.014 0.000 2.061 272 Q HA -0.318 4.022 4.340 -0.000 0.000 0.204 272 Q C 2.243 178.225 176.000 -0.030 0.000 0.984 272 Q CA 1.988 57.739 55.803 -0.086 0.000 0.846 272 Q CB -0.124 28.439 28.738 -0.291 0.000 0.902 272 Q HN 0.346 nan 8.270 nan 0.000 0.421 273 Q N 0.543 120.326 119.800 -0.029 0.000 2.084 273 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 273 Q C 1.447 177.465 176.000 0.029 0.000 0.978 273 Q CA 2.052 57.857 55.803 0.003 0.000 0.844 273 Q CB -0.159 28.583 28.738 0.006 0.000 0.898 273 Q HN 0.447 nan 8.270 nan 0.000 0.426 274 N N -0.180 118.542 118.700 0.037 0.000 2.331 274 N HA -0.128 4.612 4.740 -0.000 0.000 0.180 274 N C 1.422 176.956 175.510 0.039 0.000 1.019 274 N CA 0.892 53.968 53.050 0.042 0.000 0.881 274 N CB -0.153 38.357 38.487 0.038 0.000 0.972 274 N HN 0.376 nan 8.380 nan 0.000 0.435 275 Q N 1.367 121.186 119.800 0.031 0.000 2.083 275 Q HA 0.031 4.371 4.340 -0.000 0.000 0.198 275 Q C 1.680 177.721 176.000 0.068 0.000 0.969 275 Q CA 0.940 56.763 55.803 0.033 0.000 0.838 275 Q CB 0.127 28.870 28.738 0.009 0.000 0.900 275 Q HN 0.317 nan 8.270 nan 0.000 0.436 276 R N -0.509 120.029 120.500 0.064 0.000 2.115 276 R HA 0.013 4.353 4.340 -0.000 0.000 0.226 276 R C 2.472 178.821 176.300 0.081 0.000 1.100 276 R CA 1.283 57.430 56.100 0.078 0.000 0.980 276 R CB 0.035 30.368 30.300 0.055 0.000 0.875 276 R HN 0.106 nan 8.270 nan 0.000 0.445 277 S N 1.006 116.747 115.700 0.067 0.000 2.406 277 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 277 S C 1.705 176.350 174.600 0.076 0.000 1.020 277 S CA 0.588 58.827 58.200 0.065 0.000 0.965 277 S CB -0.082 63.150 63.200 0.054 0.000 0.798 277 S HN 0.151 nan 8.310 nan 0.000 0.488 278 L N 1.960 123.235 121.223 0.086 0.000 2.027 278 L HA 0.005 4.345 4.340 -0.000 0.000 0.206 278 L C 2.165 179.135 176.870 0.167 0.000 1.074 278 L CA 1.612 56.513 54.840 0.102 0.000 0.745 278 L CB -0.839 41.290 42.059 0.116 0.000 0.898 278 L HN 0.100 nan 8.230 nan 0.000 0.433 279 V N 0.407 120.450 119.914 0.215 0.000 2.255 279 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 279 V C 2.845 179.076 176.094 0.227 0.000 1.051 279 V CA 1.859 64.332 62.300 0.288 0.000 1.018 279 V CB -1.474 30.487 31.823 0.231 0.000 0.641 279 V HN 0.637 nan 8.190 nan 0.000 0.445 280 A N 0.068 122.980 122.820 0.154 0.000 1.883 280 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 280 A C 1.717 179.370 177.584 0.115 0.000 1.186 280 A CA 1.556 53.666 52.037 0.122 0.000 0.624 280 A CB -1.238 17.815 19.000 0.088 0.000 0.822 280 A HN 0.599 nan 8.150 nan 0.000 0.444 284 A N 1.232 124.135 122.820 0.139 0.000 2.067 284 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 284 A C 1.731 179.371 177.584 0.092 0.000 1.158 284 A CA 1.003 53.097 52.037 0.095 0.000 0.661 284 A CB -0.290 18.755 19.000 0.075 0.000 0.801 284 A HN 0.153 nan 8.150 nan 0.000 0.452 285 L N -1.857 119.457 121.223 0.152 0.000 2.591 285 L HA 0.222 4.562 4.340 -0.000 0.000 0.228 285 L C 1.683 178.585 176.870 0.053 0.000 1.133 285 L CA 0.611 55.541 54.840 0.150 0.000 0.880 285 L CB 0.091 42.330 42.059 0.299 0.000 1.033 285 L HN 0.570 nan 8.230 nan 0.000 0.450 286 G N -0.731 108.105 108.800 0.061 0.000 2.201 286 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.212 286 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.212 286 G C 0.122 174.967 174.900 -0.092 0.000 0.994 286 G CA -0.628 44.429 45.100 -0.072 0.000 0.644 286 G HN 0.109 nan 8.290 nan 0.000 0.508 287 F N 1.629 121.655 119.950 0.126 0.000 2.382 287 F HA 0.591 5.118 4.527 -0.000 0.000 0.331 287 F C 0.755 176.706 175.800 0.252 0.000 1.121 287 F CA -0.528 57.587 58.000 0.192 0.000 1.183 287 F CB 0.747 39.851 39.000 0.173 0.000 1.207 287 F HN -0.103 nan 8.300 nan 0.000 0.555 288 N N 0.010 119.012 118.700 0.503 0.000 2.284 288 N HA 0.237 4.977 4.740 -0.000 0.000 0.300 288 N C -0.807 174.970 175.510 0.445 0.000 1.047 288 N CA -0.496 52.807 53.050 0.421 0.000 0.821 288 N CB 2.027 40.700 38.487 0.309 0.000 1.337 288 N HN 0.623 nan 8.380 nan 0.000 0.482 289 T N -0.919 113.785 114.554 0.250 0.000 2.918 289 T HA 0.116 4.466 4.350 -0.000 0.000 0.302 289 T C 1.492 176.135 174.700 -0.095 0.000 1.045 289 T CA -0.533 61.520 62.100 -0.079 0.000 1.114 289 T CB 0.949 69.787 68.868 -0.049 0.000 0.965 289 T HN 0.342 nan 8.240 nan 0.000 0.540 290 L N 2.133 123.097 121.223 -0.431 0.000 2.056 290 L HA 0.308 4.648 4.340 -0.000 0.000 0.207 290 L C 0.475 177.250 176.870 -0.158 0.000 1.078 290 L CA 1.448 55.948 54.840 -0.567 0.000 0.749 290 L CB -0.491 41.209 42.059 -0.598 0.000 0.901 290 L HN 0.692 nan 8.230 nan 0.000 0.433 291 L N -0.543 120.641 121.223 -0.066 0.000 2.322 291 L HA 0.386 4.726 4.340 -0.000 0.000 0.269 291 L C -0.434 176.518 176.870 0.137 0.000 1.012 291 L CA -1.220 53.658 54.840 0.064 0.000 0.815 291 L CB 0.944 43.053 42.059 0.083 0.000 1.295 291 L HN -0.139 nan 8.230 nan 0.000 0.438 292 D N 0.212 120.621 120.400 0.015 0.000 2.372 292 D HA 0.045 4.685 4.640 -0.000 0.000 0.243 292 D C 0.466 176.518 176.300 -0.414 0.000 1.121 292 D CA -0.042 53.894 54.000 -0.107 0.000 0.898 292 D CB 0.995 41.757 40.800 -0.062 0.000 1.202 292 D HN 0.449 nan 8.370 nan 0.000 0.428 293 D N 0.586 120.630 120.400 -0.593 0.000 2.158 293 D HA -0.218 4.422 4.640 -0.000 0.000 0.197 293 D C 1.686 177.707 176.300 -0.466 0.000 0.995 293 D CA 1.275 54.734 54.000 -0.903 0.000 0.846 293 D CB -0.078 40.488 40.800 -0.389 0.000 0.941 293 D HN 0.683 nan 8.370 nan 0.000 0.456 294 E N 0.108 120.175 120.200 -0.223 0.000 2.265 294 E HA -0.154 4.195 4.350 -0.000 0.000 0.196 294 E C 1.202 177.781 176.600 -0.035 0.000 0.996 294 E CA 0.708 57.055 56.400 -0.088 0.000 0.832 294 E CB -0.102 29.571 29.700 -0.046 0.000 0.756 294 E HN 0.216 nan 8.360 nan 0.000 0.491 295 L N 1.034 122.235 121.223 -0.037 0.000 2.607 295 L HA 0.162 4.502 4.340 -0.000 0.000 0.228 295 L C 0.135 177.098 176.870 0.154 0.000 1.123 295 L CA 0.267 55.141 54.840 0.057 0.000 0.890 295 L CB -0.381 41.713 42.059 0.057 0.000 1.103 295 L HN 0.089 nan 8.230 nan 0.000 0.468 296 H N -0.605 118.449 119.070 -0.027 0.000 2.790 296 H HA 0.368 4.924 4.556 -0.000 0.000 0.358 296 H C 0.755 176.068 175.328 -0.024 0.000 1.103 296 H CA -0.489 55.533 56.048 -0.043 0.000 1.426 296 H CB 0.629 30.363 29.762 -0.046 0.000 1.424 296 H HN 0.148 nan 8.280 nan 0.000 0.599 297 S N 2.703 118.433 115.700 0.049 0.000 2.664 297 S HA 0.400 4.870 4.470 -0.000 0.000 0.304 297 S C -2.270 172.334 174.600 0.006 0.000 1.099 297 S CA -1.522 56.685 58.200 0.013 0.000 1.003 297 S CB 2.644 65.813 63.200 -0.051 0.000 1.092 297 S HN 0.479 nan 8.310 nan 0.000 0.525 298 P HA 0.286 nan 4.420 nan 0.000 0.253 298 P C 0.391 177.669 177.300 -0.036 0.000 1.459 298 P CA -0.148 62.970 63.100 0.030 0.000 0.908 298 P CB -0.045 31.711 31.700 0.093 0.000 1.470 299 I N -0.659 119.856 120.570 -0.091 0.000 2.947 299 I HA 0.305 4.475 4.170 -0.000 0.000 0.263 299 I C 1.420 177.423 176.117 -0.190 0.000 1.130 299 I CA 0.213 61.404 61.300 -0.181 0.000 1.448 299 I CB 0.077 37.991 38.000 -0.144 0.000 1.222 299 I HN -0.025 nan 8.210 nan 0.000 0.453 300 I N -0.708 119.771 120.570 -0.152 0.000 3.004 300 I HA 0.361 4.531 4.170 -0.000 0.000 0.305 300 I C -1.399 174.605 176.117 -0.188 0.000 1.312 300 I CA -0.088 61.130 61.300 -0.136 0.000 0.992 300 I CB 2.591 40.522 38.000 -0.115 0.000 1.282 300 I HN -0.105 nan 8.210 nan 0.000 0.449 301 T N 4.399 118.840 114.554 -0.189 0.000 2.916 301 T HA 0.734 5.084 4.350 -0.000 0.000 0.298 301 T C -0.931 173.484 174.700 -0.476 0.000 1.031 301 T CA -0.480 61.359 62.100 -0.435 0.000 0.993 301 T CB 1.674 70.210 68.868 -0.552 0.000 1.045 301 T HN 0.683 nan 8.240 nan 0.000 0.454 302 A N 2.687 125.121 122.820 -0.643 0.000 2.304 302 A HA 0.861 5.181 4.320 -0.000 0.000 0.323 302 A C -1.141 175.932 177.584 -0.852 0.000 1.195 302 A CA -0.537 51.172 52.037 -0.547 0.000 0.826 302 A CB 0.166 18.941 19.000 -0.375 0.000 1.184 302 A HN 0.672 nan 8.150 nan 0.000 0.496 303 F N 0.401 119.960 119.950 -0.652 0.000 2.546 303 F HA 0.472 4.999 4.527 -0.000 0.000 0.320 303 F C -0.269 175.246 175.800 -0.475 0.000 1.076 303 F CA -0.609 57.040 58.000 -0.585 0.000 0.928 303 F CB 1.257 39.825 39.000 -0.720 0.000 1.189 303 F HN 0.540 nan 8.300 nan 0.000 0.465 304 Y N 0.841 121.173 120.300 0.054 0.000 2.511 304 Y HA 0.151 4.701 4.550 -0.000 0.000 0.332 304 Y C 0.903 176.903 175.900 0.166 0.000 1.177 304 Y CA 0.186 58.328 58.100 0.069 0.000 1.422 304 Y CB 0.426 38.919 38.460 0.055 0.000 1.271 304 Y HN 0.472 nan 8.280 nan 0.000 0.550 305 S N 5.322 121.207 115.700 0.310 0.000 2.564 305 S HA 0.171 4.641 4.470 -0.000 0.000 0.278 305 S C -2.265 172.227 174.600 -0.180 0.000 1.333 305 S CA -1.220 57.082 58.200 0.171 0.000 1.048 305 S CB 0.412 63.762 63.200 0.250 0.000 0.900 305 S HN 0.379 nan 8.310 nan 0.000 0.505 306 P HA 0.069 nan 4.420 nan 0.000 0.267 306 P C 0.248 177.262 177.300 -0.477 0.000 1.200 306 P CA 0.015 62.700 63.100 -0.692 0.000 0.772 306 P CB 0.400 31.318 31.700 -1.304 0.000 0.855 307 E N 0.067 120.103 120.200 -0.274 0.000 2.474 307 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 307 E C 0.276 176.800 176.600 -0.128 0.000 1.041 307 E CA -0.047 56.265 56.400 -0.147 0.000 0.874 307 E CB 0.098 29.740 29.700 -0.098 0.000 0.914 307 E HN 0.546 nan 8.360 nan 0.000 0.498 308 D N 2.458 122.738 120.400 -0.199 0.000 2.531 308 D HA -0.060 4.580 4.640 -0.000 0.000 0.239 308 D C -1.210 175.051 176.300 -0.066 0.000 1.144 308 D CA -1.152 52.778 54.000 -0.118 0.000 0.869 308 D CB 1.175 41.896 40.800 -0.132 0.000 1.160 308 D HN -0.031 nan 8.370 nan 0.000 0.484 309 P HA -0.179 nan 4.420 nan 0.000 0.220 309 P C 0.960 178.285 177.300 0.042 0.000 1.144 309 P CA 1.166 64.277 63.100 0.018 0.000 0.800 309 P CB 0.328 32.043 31.700 0.024 0.000 0.772 310 Q N -1.842 117.993 119.800 0.058 0.000 2.311 310 Q HA -0.071 4.269 4.340 -0.000 0.000 0.203 310 Q C 0.680 176.750 176.000 0.115 0.000 0.954 310 Q CA 0.027 55.908 55.803 0.129 0.000 0.885 310 Q CB -0.276 28.577 28.738 0.193 0.000 0.963 310 Q HN 0.290 nan 8.270 nan 0.000 0.471 311 Y N 1.795 121.958 120.300 -0.228 0.000 2.610 311 Y HA 0.018 4.568 4.550 -0.000 0.000 0.332 311 Y C -0.398 175.453 175.900 -0.081 0.000 1.201 311 Y CA 0.289 58.145 58.100 -0.407 0.000 1.465 311 Y CB 0.453 38.402 38.460 -0.852 0.000 1.283 311 Y HN -0.159 nan 8.280 nan 0.000 0.563 312 R N 6.870 126.864 120.500 -0.844 0.000 2.508 312 R HA 0.067 4.407 4.340 -0.000 0.000 0.283 312 R C -0.046 175.859 176.300 -0.657 0.000 1.120 312 R CA -0.713 55.070 56.100 -0.528 0.000 0.958 312 R CB 0.611 30.838 30.300 -0.121 0.000 1.215 312 R HN 0.915 nan 8.270 nan 0.000 0.427 313 F N 2.634 122.256 119.950 -0.547 0.000 2.126 313 F HA -0.298 4.229 4.527 -0.000 0.000 0.299 313 F C 2.061 177.859 175.800 -0.003 0.000 1.096 313 F CA 2.506 60.415 58.000 -0.152 0.000 1.255 313 F CB 0.294 39.319 39.000 0.042 0.000 0.997 313 F HN 0.615 nan 8.300 nan 0.000 0.479 314 S N -0.398 115.284 115.700 -0.030 0.000 2.365 314 S HA -0.336 4.134 4.470 -0.000 0.000 0.225 314 S C 2.012 176.566 174.600 -0.076 0.000 1.039 314 S CA 1.586 59.741 58.200 -0.074 0.000 1.033 314 S CB -1.004 62.187 63.200 -0.015 0.000 0.887 314 S HN 0.705 nan 8.310 nan 0.000 0.447 315 E N 0.479 120.644 120.200 -0.058 0.000 2.047 315 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 315 E C 1.871 178.513 176.600 0.071 0.000 0.987 315 E CA 0.871 57.233 56.400 -0.064 0.000 0.799 315 E CB -0.300 29.276 29.700 -0.206 0.000 0.752 315 E HN 0.669 nan 8.360 nan 0.000 0.449 316 F N 0.108 120.072 119.950 0.023 0.000 2.095 316 F HA -0.309 4.218 4.527 -0.000 0.000 0.298 316 F C 2.277 178.032 175.800 -0.075 0.000 1.104 316 F CA 1.532 59.625 58.000 0.154 0.000 1.232 316 F CB -0.204 38.907 39.000 0.184 0.000 0.987 316 F HN 0.167 nan 8.300 nan 0.000 0.475 317 Y N 1.246 121.227 120.300 -0.531 0.000 2.145 317 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 317 Y C 2.745 178.439 175.900 -0.343 0.000 1.145 317 Y CA 2.144 59.848 58.100 -0.659 0.000 1.148 317 Y CB -0.659 37.269 38.460 -0.888 0.000 0.981 317 Y HN -0.005 nan 8.280 nan 0.000 0.507 318 R N 0.315 120.768 120.500 -0.079 0.000 2.073 318 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 318 R C 2.392 178.619 176.300 -0.121 0.000 1.134 318 R CA 1.896 57.943 56.100 -0.089 0.000 0.952 318 R CB -0.252 30.038 30.300 -0.016 0.000 0.850 318 R HN 0.332 nan 8.270 nan 0.000 0.433 319 R N 0.140 120.597 120.500 -0.071 0.000 2.127 319 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 319 R C 2.355 178.625 176.300 -0.050 0.000 1.134 319 R CA 1.430 57.518 56.100 -0.020 0.000 0.975 319 R CB -0.268 30.083 30.300 0.086 0.000 0.865 319 R HN 0.288 nan 8.270 nan 0.000 0.447 320 L N 0.388 121.507 121.223 -0.172 0.000 2.109 320 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 320 L C 2.334 179.152 176.870 -0.086 0.000 1.086 320 L CA 1.240 55.977 54.840 -0.173 0.000 0.760 320 L CB -0.262 41.557 42.059 -0.401 0.000 0.910 320 L HN 0.108 nan 8.230 nan 0.000 0.437 321 K N 0.234 120.487 120.400 -0.245 0.000 2.032 321 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 321 K C 1.944 178.595 176.600 0.085 0.000 1.048 321 K CA 1.540 57.713 56.287 -0.190 0.000 0.927 321 K CB -0.096 32.170 32.500 -0.391 0.000 0.712 321 K HN 0.341 nan 8.250 nan 0.000 0.441 322 E N 0.579 120.803 120.200 0.039 0.000 2.171 322 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 322 E C 1.709 178.354 176.600 0.074 0.000 0.997 322 E CA 1.183 57.624 56.400 0.069 0.000 0.810 322 E CB 0.033 29.751 29.700 0.030 0.000 0.738 322 E HN 0.365 nan 8.360 nan 0.000 0.467 323 Q N -1.074 118.791 119.800 0.109 0.000 2.403 323 Q HA 0.093 4.433 4.340 -0.000 0.000 0.203 323 Q C 0.792 176.862 176.000 0.116 0.000 0.932 323 Q CA 0.401 56.305 55.803 0.168 0.000 0.945 323 Q CB 1.047 29.941 28.738 0.260 0.000 1.045 323 Q HN 0.375 nan 8.270 nan 0.000 0.511 324 G N 0.516 109.333 108.800 0.030 0.000 2.134 324 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.209 324 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.209 324 G C -0.458 174.126 174.900 -0.527 0.000 0.993 324 G CA -0.510 44.450 45.100 -0.233 0.000 0.669 324 G HN 0.216 nan 8.290 nan 0.000 0.519 325 F N -0.250 119.711 119.950 0.019 0.000 2.518 325 F HA 0.630 5.157 4.527 -0.000 0.000 0.323 325 F C 0.152 175.841 175.800 -0.186 0.000 1.129 325 F CA -1.192 56.774 58.000 -0.056 0.000 0.920 325 F CB 2.417 41.367 39.000 -0.083 0.000 1.160 325 F HN -0.029 nan 8.300 nan 0.000 0.440 326 V N 5.390 125.297 119.914 -0.012 0.000 2.333 326 V HA 0.333 4.453 4.120 -0.000 0.000 0.274 326 V C 0.104 176.234 176.094 0.059 0.000 1.028 326 V CA -0.408 61.815 62.300 -0.129 0.000 0.851 326 V CB 0.922 32.696 31.823 -0.082 0.000 1.000 326 V HN 0.550 nan 8.190 nan 0.000 0.456 327 I N 4.375 124.983 120.570 0.064 0.000 3.223 327 I HA 0.424 4.594 4.170 -0.000 0.000 0.317 327 I C -0.445 176.054 176.117 0.637 0.000 1.050 327 I CA -0.530 60.945 61.300 0.292 0.000 1.069 327 I CB 1.018 39.096 38.000 0.131 0.000 1.406 327 I HN 0.527 nan 8.210 nan 0.000 0.596 328 Y N 3.481 124.055 120.300 0.457 0.000 2.462 328 Y HA 0.460 5.010 4.550 -0.000 0.000 0.346 328 Y C -2.261 173.824 175.900 0.309 0.000 0.976 328 Y CA -2.237 56.088 58.100 0.376 0.000 1.044 328 Y CB 2.193 40.783 38.460 0.216 0.000 1.230 328 Y HN 0.361 nan 8.280 nan 0.000 0.455 329 P HA 0.167 nan 4.420 nan 0.000 0.272 329 P C -0.709 176.421 177.300 -0.283 0.000 1.230 329 P CA -0.141 62.555 63.100 -0.674 0.000 0.788 329 P CB 1.155 32.418 31.700 -0.728 0.000 0.949 330 G N 1.446 110.099 108.800 -0.246 0.000 2.417 330 G HA2 0.353 4.313 3.960 -0.000 0.000 0.320 330 G HA3 0.353 4.313 3.960 -0.000 0.000 0.320 330 G C -0.397 174.430 174.900 -0.122 0.000 1.204 330 G CA -0.338 44.705 45.100 -0.095 0.000 0.923 330 G HN 0.301 nan 8.290 nan 0.000 0.466 331 K N 3.302 123.644 120.400 -0.097 0.000 2.724 331 K HA 0.296 4.616 4.320 -0.000 0.000 0.198 331 K C -0.533 176.015 176.600 -0.087 0.000 1.099 331 K CA -0.376 55.852 56.287 -0.099 0.000 1.025 331 K CB 0.779 33.215 32.500 -0.108 0.000 1.509 331 K HN 0.254 nan 8.250 nan 0.000 0.564 332 V N 1.980 121.847 119.914 -0.078 0.000 2.348 332 V HA 0.072 4.192 4.120 -0.000 0.000 0.270 332 V C 1.750 177.810 176.094 -0.056 0.000 1.037 332 V CA -0.137 62.118 62.300 -0.075 0.000 0.872 332 V CB 1.179 32.949 31.823 -0.089 0.000 1.002 332 V HN 0.577 nan 8.190 nan 0.000 0.464 333 S N 3.625 119.291 115.700 -0.057 0.000 2.368 333 S HA -0.295 4.175 4.470 -0.000 0.000 0.226 333 S C 1.835 176.419 174.600 -0.025 0.000 1.044 333 S CA 2.559 60.733 58.200 -0.044 0.000 1.062 333 S CB -0.088 63.083 63.200 -0.048 0.000 0.931 333 S HN 0.866 nan 8.310 nan 0.000 0.440 334 Q N 0.208 119.995 119.800 -0.021 0.000 2.297 334 Q HA -0.007 4.333 4.340 -0.000 0.000 0.204 334 Q C 0.252 176.266 176.000 0.024 0.000 0.962 334 Q CA 1.000 56.803 55.803 -0.001 0.000 0.879 334 Q CB 0.088 28.826 28.738 -0.000 0.000 0.947 334 Q HN 0.686 nan 8.270 nan 0.000 0.462 335 S N -1.150 114.563 115.700 0.022 0.000 2.651 335 S HA 0.286 4.756 4.470 -0.000 0.000 0.279 335 S C -1.317 173.312 174.600 0.050 0.000 1.148 335 S CA -1.115 57.126 58.200 0.069 0.000 0.837 335 S CB 1.622 64.904 63.200 0.136 0.000 1.138 335 S HN 0.101 nan 8.310 nan 0.000 0.478 336 D N 0.703 121.166 120.400 0.104 0.000 2.396 336 D HA 0.540 5.180 4.640 -0.000 0.000 0.225 336 D C -0.696 175.676 176.300 0.119 0.000 1.121 336 D CA -0.002 54.057 54.000 0.099 0.000 0.853 336 D CB 0.321 41.193 40.800 0.120 0.000 1.043 336 D HN 0.629 nan 8.370 nan 0.000 0.500 337 C N 2.987 122.319 119.300 0.053 0.000 3.259 337 C HA 0.778 5.238 4.460 -0.000 0.000 0.328 337 C C -0.634 174.434 174.990 0.131 0.000 1.425 337 C CA -0.846 58.187 59.018 0.024 0.000 1.465 337 C CB 1.239 28.876 27.740 -0.171 0.000 1.890 337 C HN 0.598 nan 8.230 nan 0.000 0.450 338 F N -0.474 119.554 119.950 0.130 0.000 2.643 338 F HA 0.889 5.416 4.527 -0.000 0.000 0.314 338 F C -0.703 175.241 175.800 0.241 0.000 1.096 338 F CA -1.140 56.954 58.000 0.157 0.000 0.953 338 F CB 1.016 40.274 39.000 0.428 0.000 1.345 338 F HN 0.445 nan 8.300 nan 0.000 0.468 339 R N 1.510 122.305 120.500 0.492 0.000 2.854 339 R HA 0.803 5.143 4.340 -0.000 0.000 0.271 339 R C -1.594 175.007 176.300 0.503 0.000 0.994 339 R CA -1.058 55.257 56.100 0.359 0.000 0.945 339 R CB 2.741 33.189 30.300 0.247 0.000 1.194 339 R HN 0.768 nan 8.270 nan 0.000 0.476 340 I N 1.219 122.008 120.570 0.366 0.000 2.503 340 I HA 0.293 4.463 4.170 -0.000 0.000 0.282 340 I C 0.251 176.447 176.117 0.131 0.000 1.059 340 I CA -0.640 60.834 61.300 0.289 0.000 1.081 340 I CB 2.097 40.287 38.000 0.318 0.000 1.210 340 I HN 0.713 nan 8.210 nan 0.000 0.450 341 G N 3.201 112.023 108.800 0.037 0.000 2.537 341 G HA2 0.310 4.270 3.960 -0.000 0.000 0.273 341 G HA3 0.310 4.270 3.960 -0.000 0.000 0.273 341 G C 0.096 174.952 174.900 -0.075 0.000 1.189 341 G CA -0.367 44.690 45.100 -0.071 0.000 0.881 341 G HN 0.855 nan 8.290 nan 0.000 0.535 342 N N -1.175 117.428 118.700 -0.162 0.000 2.387 342 N HA 0.137 4.877 4.740 -0.000 0.000 0.259 342 N C 0.096 175.394 175.510 -0.353 0.000 1.369 342 N CA -0.462 52.487 53.050 -0.168 0.000 0.867 342 N CB 0.119 38.542 38.487 -0.106 0.000 1.341 342 N HN 0.616 nan 8.380 nan 0.000 0.495 343 I N -3.777 116.519 120.570 -0.455 0.000 2.947 343 I HA 0.943 5.113 4.170 -0.000 0.000 0.314 343 I C 0.795 176.768 176.117 -0.240 0.000 1.028 343 I CA -0.523 60.353 61.300 -0.706 0.000 1.077 343 I CB 1.415 38.908 38.000 -0.845 0.000 1.274 343 I HN 0.163 nan 8.210 nan 0.000 0.485 344 G N 2.394 111.168 108.800 -0.044 0.000 2.508 344 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 344 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 344 G C -0.292 174.612 174.900 0.007 0.000 1.287 344 G CA -0.303 44.812 45.100 0.027 0.000 0.916 344 G HN 0.798 nan 8.290 nan 0.000 0.574 345 E N 0.679 120.897 120.200 0.028 0.000 2.467 345 E HA 0.360 4.710 4.350 -0.000 0.000 0.321 345 E C 0.098 176.709 176.600 0.018 0.000 1.388 345 E CA 0.247 56.689 56.400 0.070 0.000 1.508 345 E CB 0.035 29.838 29.700 0.172 0.000 1.250 345 E HN 0.515 nan 8.360 nan 0.000 0.500 346 V N 2.446 122.229 119.914 -0.220 0.000 2.409 346 V HA 0.359 4.479 4.120 -0.000 0.000 0.291 346 V C -0.605 175.259 176.094 -0.383 0.000 1.020 346 V CA -0.749 61.469 62.300 -0.136 0.000 0.848 346 V CB 0.670 32.449 31.823 -0.073 0.000 0.990 346 V HN 0.245 nan 8.190 nan 0.000 0.430 347 Y N 1.513 121.863 120.300 0.084 0.000 2.662 347 Y HA 0.650 5.200 4.550 -0.000 0.000 0.335 347 Y C 1.390 177.331 175.900 0.067 0.000 1.066 347 Y CA -0.268 57.876 58.100 0.072 0.000 1.116 347 Y CB 1.547 40.040 38.460 0.055 0.000 1.308 347 Y HN 0.553 nan 8.280 nan 0.000 0.502 348 A N 0.883 123.836 122.820 0.222 0.000 1.896 348 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 348 A C 2.185 179.846 177.584 0.127 0.000 1.206 348 A CA 3.005 55.124 52.037 0.137 0.000 0.647 348 A CB -1.503 17.563 19.000 0.111 0.000 0.828 348 A HN 0.950 nan 8.150 nan 0.000 0.455 349 A N -0.654 122.249 122.820 0.138 0.000 2.024 349 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 349 A C 1.762 179.431 177.584 0.142 0.000 1.164 349 A CA 1.832 53.937 52.037 0.113 0.000 0.643 349 A CB -0.550 18.504 19.000 0.090 0.000 0.806 349 A HN 0.594 nan 8.150 nan 0.000 0.451 350 D N -0.034 120.477 120.400 0.184 0.000 2.123 350 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 350 D C 1.893 178.307 176.300 0.190 0.000 0.976 350 D CA 0.956 55.093 54.000 0.229 0.000 0.831 350 D CB -0.172 40.769 40.800 0.234 0.000 0.974 350 D HN 0.332 nan 8.370 nan 0.000 0.469 351 I N 1.497 122.139 120.570 0.119 0.000 2.179 351 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 351 I C 2.421 178.549 176.117 0.018 0.000 1.088 351 I CA 1.131 62.465 61.300 0.057 0.000 1.357 351 I CB -1.472 36.561 38.000 0.055 0.000 1.051 351 I HN -0.039 nan 8.210 nan 0.000 0.409 352 T N 1.508 116.087 114.554 0.042 0.000 2.684 352 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 352 T C 2.049 176.748 174.700 -0.002 0.000 1.036 352 T CA 1.725 63.839 62.100 0.023 0.000 1.148 352 T CB -0.344 68.549 68.868 0.042 0.000 0.863 352 T HN 0.460 nan 8.240 nan 0.000 0.436 353 A N 1.729 124.577 122.820 0.047 0.000 1.933 353 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 353 A C 2.275 179.722 177.584 -0.228 0.000 1.175 353 A CA 1.015 53.093 52.037 0.068 0.000 0.628 353 A CB -0.749 18.430 19.000 0.299 0.000 0.814 353 A HN 0.430 nan 8.150 nan 0.000 0.444 354 L N -0.016 120.972 121.223 -0.392 0.000 2.046 354 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 354 L C 2.273 178.846 176.870 -0.494 0.000 1.077 354 L CA 1.904 56.219 54.840 -0.875 0.000 0.747 354 L CB -1.009 40.778 42.059 -0.453 0.000 0.896 354 L HN 0.460 nan 8.230 nan 0.000 0.432 355 L N -0.350 120.729 121.223 -0.241 0.000 2.042 355 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 355 L C 2.470 179.270 176.870 -0.117 0.000 1.076 355 L CA 1.805 56.563 54.840 -0.138 0.000 0.749 355 L CB -1.130 40.893 42.059 -0.060 0.000 0.893 355 L HN 0.273 nan 8.230 nan 0.000 0.432 356 T N -0.037 114.445 114.554 -0.120 0.000 2.746 356 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 356 T C 2.036 176.681 174.700 -0.092 0.000 1.039 356 T CA 1.318 63.374 62.100 -0.074 0.000 1.142 356 T CB -0.232 68.612 68.868 -0.039 0.000 0.866 356 T HN 0.458 nan 8.240 nan 0.000 0.444 357 A N 1.454 124.154 122.820 -0.199 0.000 1.933 357 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 357 A C 2.240 179.763 177.584 -0.100 0.000 1.175 357 A CA 0.948 52.879 52.037 -0.176 0.000 0.628 357 A CB -0.607 18.143 19.000 -0.417 0.000 0.814 357 A HN 0.389 nan 8.150 nan 0.000 0.444 358 I N -0.460 120.041 120.570 -0.115 0.000 2.179 358 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 358 I C 2.561 178.750 176.117 0.121 0.000 1.088 358 I CA 1.802 63.135 61.300 0.055 0.000 1.357 358 I CB -1.175 36.837 38.000 0.020 0.000 1.051 358 I HN 0.430 nan 8.210 nan 0.000 0.409 359 R N 0.484 121.007 120.500 0.039 0.000 2.091 359 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 359 R C 2.259 178.546 176.300 -0.023 0.000 1.136 359 R CA 2.116 58.216 56.100 0.001 0.000 0.959 359 R CB -0.164 30.130 30.300 -0.011 0.000 0.856 359 R HN 0.276 nan 8.270 nan 0.000 0.437 360 T N 0.490 115.045 114.554 0.003 0.000 2.915 360 T HA 0.044 4.394 4.350 -0.000 0.000 0.269 360 T C 0.730 175.463 174.700 0.054 0.000 1.071 360 T CA 0.901 63.010 62.100 0.014 0.000 1.132 360 T CB -0.049 68.832 68.868 0.021 0.000 0.878 360 T HN 0.423 nan 8.240 nan 0.000 0.479 364 W N 3.243 124.210 121.300 -0.555 0.000 3.077 364 W HA 0.617 5.277 4.660 -0.000 0.000 0.245 364 W C -0.146 176.265 176.519 -0.180 0.000 1.316 364 W CA 0.627 57.758 57.345 -0.357 0.000 1.537 364 W CB -0.603 28.584 29.460 -0.456 0.000 1.131 364 W HN -0.094 nan 8.180 nan 0.000 0.695 365 T N 0.000 114.235 114.554 -0.532 0.000 3.816 365 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 365 T CA 0.000 61.883 62.100 -0.362 0.000 1.349 365 T CB 0.000 68.582 68.868 -0.476 0.000 0.612 365 T HN 0.000 nan 8.240 nan 0.000 0.658