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 2wi8_1_A DATA FIRST_RESID 17 DATA SEQUENCE SEKKKIEYLD KTYEVTVPTD KIAITGSVES MEDAKLLDVH PQGAISFSGK DATA SEQUENCE FPDMFKDITD KAEPTGEKME PNIEKILEMK PDVILASTKF PEKTLQKIST DATA SEQUENCE AGTTIPVSHI SSNWKENMML LAQLTGKEKK AKKIIADYEQ DLKETKTKIN DATA SEQUENCE DKAKDSKALV IRIRQGNIYI YPEQVYFNST LYGDLGLKAP NEVKAAKAQE DATA SEQUENCE LISLEKLSEM NPDHIFVQFS DDENADKPDA LKDLEKNPIW KSLKAVKEDH DATA SEQUENCE VYVNSVDPLA QGGTAWSKVR FLKAAAEKLT QNK 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.603 174.600 0.004 0.000 1.055 17 S CA 0.000 58.202 58.200 0.003 0.000 1.107 17 S CB 0.000 63.201 63.200 0.002 0.000 0.593 18 E N 1.858 122.061 120.200 0.006 0.000 2.299 18 E HA 0.668 5.018 4.350 0.000 0.000 0.260 18 E C -0.831 175.775 176.600 0.009 0.000 0.944 18 E CA -1.080 55.324 56.400 0.007 0.000 0.815 18 E CB 0.781 30.486 29.700 0.007 0.000 1.252 18 E HN 0.508 nan 8.360 nan 0.000 0.418 19 K N 0.882 121.289 120.400 0.011 0.000 2.349 19 K HA 0.510 4.830 4.320 0.000 0.000 0.288 19 K C -0.016 176.595 176.600 0.018 0.000 1.058 19 K CA 0.040 56.337 56.287 0.015 0.000 0.953 19 K CB 0.696 33.206 32.500 0.017 0.000 0.997 19 K HN 0.631 nan 8.250 nan 0.000 0.477 20 K N 3.112 123.525 120.400 0.022 0.000 2.259 20 K HA 0.294 4.614 4.320 0.000 0.000 0.249 20 K C -0.337 176.286 176.600 0.038 0.000 0.942 20 K CA -0.859 55.443 56.287 0.025 0.000 0.816 20 K CB 0.969 33.481 32.500 0.021 0.000 1.155 20 K HN 0.336 nan 8.250 nan 0.000 0.428 21 K N 2.049 122.471 120.400 0.037 0.000 2.276 21 K HA 0.405 4.725 4.320 0.000 0.000 0.283 21 K C -0.497 176.142 176.600 0.066 0.000 1.044 21 K CA -0.582 55.735 56.287 0.050 0.000 0.944 21 K CB 0.784 33.303 32.500 0.032 0.000 1.012 21 K HN 0.539 nan 8.250 nan 0.000 0.472 22 I N 2.974 123.610 120.570 0.110 0.000 2.436 22 I HA 0.181 4.352 4.170 0.000 0.000 0.289 22 I C 0.179 176.415 176.117 0.197 0.000 1.010 22 I CA -0.668 60.715 61.300 0.138 0.000 1.098 22 I CB 1.785 39.871 38.000 0.143 0.000 1.266 22 I HN 0.343 nan 8.210 nan 0.000 0.434 23 E N 5.838 126.133 120.200 0.158 0.000 2.174 23 E HA 0.305 4.656 4.350 0.000 0.000 0.282 23 E C -1.472 175.282 176.600 0.257 0.000 0.992 23 E CA -0.471 56.027 56.400 0.163 0.000 0.803 23 E CB 2.354 32.098 29.700 0.074 0.000 1.090 23 E HN 0.420 nan 8.360 nan 0.000 0.396 24 Y N 3.330 123.734 120.300 0.173 0.000 2.332 24 Y HA 0.199 4.750 4.550 0.000 0.000 0.325 24 Y C 0.084 176.065 175.900 0.135 0.000 1.054 24 Y CA -0.780 57.405 58.100 0.142 0.000 1.119 24 Y CB 0.540 39.081 38.460 0.135 0.000 1.168 24 Y HN 0.558 nan 8.280 nan 0.000 0.439 25 L N 7.218 128.153 121.223 -0.480 0.000 3.762 25 L HA -0.362 3.979 4.340 0.000 0.000 0.460 25 L C -0.261 176.504 176.870 -0.176 0.000 1.255 25 L CA 1.191 55.782 54.840 -0.416 0.000 0.783 25 L CB -1.060 40.617 42.059 -0.638 0.000 1.600 25 L HN 0.895 nan 8.230 nan 0.000 0.862 26 D N -1.992 118.349 120.400 -0.100 0.000 3.012 26 D HA -0.166 4.474 4.640 0.000 0.000 0.222 26 D C 0.398 176.663 176.300 -0.058 0.000 1.167 26 D CA 1.500 55.462 54.000 -0.063 0.000 0.854 26 D CB -0.472 40.288 40.800 -0.066 0.000 1.107 26 D HN 0.645 nan 8.370 nan 0.000 0.421 27 K N 0.037 120.413 120.400 -0.039 0.000 2.371 27 K HA 0.499 4.819 4.320 0.000 0.000 0.251 27 K C -0.245 176.220 176.600 -0.225 0.000 0.934 27 K CA -0.533 55.665 56.287 -0.147 0.000 0.798 27 K CB 2.053 34.447 32.500 -0.176 0.000 1.204 27 K HN -0.202 nan 8.250 nan 0.000 0.427 28 T N 2.199 116.539 114.554 -0.358 0.000 2.799 28 T HA 0.417 4.768 4.350 0.000 0.000 0.286 28 T C -0.944 173.446 174.700 -0.517 0.000 0.973 28 T CA -0.279 61.659 62.100 -0.270 0.000 1.035 28 T CB 0.133 68.914 68.868 -0.144 0.000 0.932 28 T HN 0.282 nan 8.240 nan 0.000 0.469 29 Y N 0.714 121.037 120.300 0.039 0.000 2.576 29 Y HA 0.549 5.099 4.550 0.000 0.000 0.346 29 Y C 0.266 176.177 175.900 0.018 0.000 1.018 29 Y CA -1.288 56.830 58.100 0.030 0.000 1.050 29 Y CB 1.808 40.288 38.460 0.033 0.000 1.280 29 Y HN 0.549 nan 8.280 nan 0.000 0.474 30 E N 1.595 121.899 120.200 0.172 0.000 2.218 30 E HA 0.716 5.066 4.350 0.000 0.000 0.263 30 E C -2.052 174.598 176.600 0.083 0.000 0.879 30 E CA -0.549 55.908 56.400 0.095 0.000 0.762 30 E CB 1.455 31.189 29.700 0.057 0.000 1.166 30 E HN 0.480 nan 8.360 nan 0.000 0.415 31 V N 2.907 122.856 119.914 0.058 0.000 2.841 31 V HA 0.275 4.395 4.120 0.000 0.000 0.310 31 V C -0.158 175.948 176.094 0.019 0.000 1.090 31 V CA -0.991 61.328 62.300 0.032 0.000 0.930 31 V CB 2.246 34.077 31.823 0.012 0.000 1.014 31 V HN 0.740 nan 8.190 nan 0.000 0.425 32 T N 3.694 118.255 114.554 0.011 0.000 2.784 32 T HA 0.404 4.754 4.350 0.000 0.000 0.291 32 T C -0.241 174.460 174.700 0.002 0.000 0.942 32 T CA 0.256 62.360 62.100 0.007 0.000 1.161 32 T CB 0.286 69.156 68.868 0.004 0.000 0.885 32 T HN 0.424 nan 8.240 nan 0.000 0.534 33 V N 6.890 126.806 119.914 0.003 0.000 2.888 33 V HA 0.436 4.556 4.120 0.000 0.000 0.309 33 V C -2.312 173.784 176.094 0.002 0.000 1.114 33 V CA -2.107 60.193 62.300 0.001 0.000 0.940 33 V CB 2.449 34.274 31.823 0.003 0.000 1.021 33 V HN 0.615 nan 8.190 nan 0.000 0.426 34 P HA 0.454 nan 4.420 nan 0.000 0.276 34 P C -0.733 176.565 177.300 -0.003 0.000 1.244 34 P CA -0.149 62.950 63.100 -0.001 0.000 0.801 34 P CB 0.966 32.667 31.700 0.002 0.000 1.006 35 T N -1.760 112.790 114.554 -0.006 0.000 2.900 35 T HA 0.571 4.921 4.350 0.000 0.000 0.303 35 T C 0.166 174.862 174.700 -0.006 0.000 1.142 35 T CA 0.129 62.225 62.100 -0.007 0.000 1.007 35 T CB 0.783 69.645 68.868 -0.011 0.000 1.156 35 T HN 0.273 nan 8.240 nan 0.000 0.490 36 D N 1.654 122.052 120.400 -0.003 0.000 2.417 36 D HA 0.241 4.881 4.640 0.000 0.000 0.207 36 D C 0.829 177.126 176.300 -0.005 0.000 1.075 36 D CA -0.048 53.953 54.000 0.001 0.000 0.851 36 D CB 0.096 40.901 40.800 0.008 0.000 0.976 36 D HN 0.538 nan 8.370 nan 0.000 0.505 37 K N 0.882 121.277 120.400 -0.008 0.000 2.737 37 K HA 0.356 4.677 4.320 0.000 0.000 0.251 37 K C -0.612 175.976 176.600 -0.019 0.000 1.280 37 K CA 0.012 56.293 56.287 -0.010 0.000 1.219 37 K CB -0.121 32.375 32.500 -0.007 0.000 1.587 37 K HN 0.466 nan 8.250 nan 0.000 0.279 38 I N 1.279 121.834 120.570 -0.026 0.000 2.378 38 I HA 0.283 4.453 4.170 0.000 0.000 0.291 38 I C -0.154 175.940 176.117 -0.039 0.000 0.992 38 I CA -0.827 60.449 61.300 -0.040 0.000 1.154 38 I CB 1.803 39.771 38.000 -0.054 0.000 1.315 38 I HN 0.199 nan 8.210 nan 0.000 0.448 39 A N 7.933 130.731 122.820 -0.037 0.000 2.287 39 A HA 0.749 5.069 4.320 0.000 0.000 0.317 39 A C -0.567 176.994 177.584 -0.038 0.000 1.220 39 A CA -0.446 51.574 52.037 -0.027 0.000 0.835 39 A CB 0.471 19.464 19.000 -0.011 0.000 1.180 39 A HN 0.684 nan 8.150 nan 0.000 0.500 40 I N 2.052 122.593 120.570 -0.047 0.000 2.336 40 I HA 0.429 4.599 4.170 0.000 0.000 0.292 40 I C 0.354 176.456 176.117 -0.025 0.000 0.991 40 I CA -0.095 61.169 61.300 -0.060 0.000 1.227 40 I CB 1.978 39.915 38.000 -0.106 0.000 1.366 40 I HN 0.600 nan 8.210 nan 0.000 0.466 41 T N 3.613 118.174 114.554 0.011 0.000 2.886 41 T HA 0.545 4.895 4.350 0.000 0.000 0.292 41 T C 0.742 175.498 174.700 0.093 0.000 1.012 41 T CA 0.418 62.570 62.100 0.087 0.000 0.982 41 T CB 1.464 70.424 68.868 0.153 0.000 1.018 41 T HN 0.968 nan 8.240 nan 0.000 0.451 42 G N 3.407 112.246 108.800 0.066 0.000 2.562 42 G HA2 -0.287 3.673 3.960 0.000 0.000 0.241 42 G HA3 -0.287 3.673 3.960 0.000 0.000 0.241 42 G C 0.676 175.410 174.900 -0.276 0.000 1.120 42 G CA 0.785 45.760 45.100 -0.209 0.000 0.673 42 G HN 1.348 nan 8.290 nan 0.000 0.519 43 S N 0.889 116.465 115.700 -0.207 0.000 3.036 43 S HA 0.467 4.937 4.470 0.000 0.000 0.301 43 S C 1.681 176.212 174.600 -0.115 0.000 1.205 43 S CA 0.314 58.421 58.200 -0.156 0.000 0.999 43 S CB 0.587 63.708 63.200 -0.132 0.000 1.337 43 S HN 0.708 nan 8.310 nan 0.000 0.515 44 V N 4.717 124.582 119.914 -0.082 0.000 2.626 44 V HA -0.102 4.018 4.120 0.000 0.000 0.252 44 V C 2.201 178.293 176.094 -0.005 0.000 1.067 44 V CA 1.616 63.900 62.300 -0.026 0.000 1.081 44 V CB -0.775 31.113 31.823 0.108 0.000 0.686 44 V HN 0.630 nan 8.190 nan 0.000 0.468 45 E N 0.743 120.945 120.200 0.004 0.000 2.070 45 E HA -0.198 4.152 4.350 0.000 0.000 0.197 45 E C 2.437 179.038 176.600 0.002 0.000 1.004 45 E CA 1.904 58.321 56.400 0.028 0.000 0.805 45 E CB -0.531 29.191 29.700 0.036 0.000 0.744 45 E HN 0.519 nan 8.360 nan 0.000 0.451 46 S N -0.145 115.525 115.700 -0.050 0.000 2.402 46 S HA -0.089 4.381 4.470 0.000 0.000 0.229 46 S C 1.762 176.297 174.600 -0.108 0.000 1.021 46 S CA 0.829 58.983 58.200 -0.078 0.000 0.974 46 S CB -0.086 63.047 63.200 -0.111 0.000 0.800 46 S HN 0.207 nan 8.310 nan 0.000 0.484 47 M N 1.378 120.878 119.600 -0.167 0.000 2.108 47 M HA -0.087 4.393 4.480 0.000 0.000 0.261 47 M C 1.971 178.212 176.300 -0.098 0.000 1.066 47 M CA 1.472 56.588 55.300 -0.307 0.000 1.107 47 M CB -1.132 31.030 32.600 -0.730 0.000 1.356 47 M HN 0.382 nan 8.290 nan 0.000 0.406 48 E N 0.003 120.225 120.200 0.037 0.000 2.158 48 E HA -0.150 4.201 4.350 0.000 0.000 0.191 48 E C 1.529 178.153 176.600 0.041 0.000 0.982 48 E CA 0.672 57.106 56.400 0.057 0.000 0.823 48 E CB 0.005 29.779 29.700 0.124 0.000 0.766 48 E HN 0.465 nan 8.360 nan 0.000 0.468 49 D N 0.885 121.312 120.400 0.044 0.000 2.144 49 D HA -0.124 4.516 4.640 0.000 0.000 0.199 49 D C 1.870 178.175 176.300 0.007 0.000 0.984 49 D CA 1.108 55.139 54.000 0.051 0.000 0.834 49 D CB -0.125 40.692 40.800 0.029 0.000 0.955 49 D HN 0.129 nan 8.370 nan 0.000 0.465 50 A N 0.895 123.684 122.820 -0.051 0.000 1.930 50 A HA -0.186 4.134 4.320 0.000 0.000 0.217 50 A C 2.096 179.616 177.584 -0.106 0.000 1.175 50 A CA 1.429 53.409 52.037 -0.094 0.000 0.627 50 A CB -0.386 18.525 19.000 -0.149 0.000 0.815 50 A HN 0.116 nan 8.150 nan 0.000 0.443 51 K N -0.930 119.407 120.400 -0.106 0.000 2.026 51 K HA -0.125 4.195 4.320 0.000 0.000 0.208 51 K C 1.863 178.455 176.600 -0.014 0.000 1.048 51 K CA 1.497 57.694 56.287 -0.151 0.000 0.929 51 K CB -0.245 32.019 32.500 -0.392 0.000 0.713 51 K HN 0.347 nan 8.250 nan 0.000 0.439 52 L N 1.017 122.299 121.223 0.100 0.000 2.156 52 L HA -0.043 4.297 4.340 0.000 0.000 0.208 52 L C 1.640 178.585 176.870 0.124 0.000 1.095 52 L CA 1.467 56.445 54.840 0.229 0.000 0.770 52 L CB -0.049 42.188 42.059 0.296 0.000 0.914 52 L HN 0.173 nan 8.230 nan 0.000 0.439 53 L N -0.937 120.327 121.223 0.068 0.000 2.592 53 L HA 0.095 4.436 4.340 0.000 0.000 0.227 53 L C 0.339 177.229 176.870 0.033 0.000 1.127 53 L CA 0.273 55.143 54.840 0.049 0.000 0.884 53 L CB -0.284 41.794 42.059 0.033 0.000 1.065 53 L HN 0.276 nan 8.230 nan 0.000 0.457 54 D N 0.532 120.935 120.400 0.005 0.000 2.699 54 D HA -0.165 4.475 4.640 0.000 0.000 0.239 54 D C -0.624 175.679 176.300 0.005 0.000 1.136 54 D CA 0.256 54.254 54.000 -0.005 0.000 0.668 54 D CB -0.767 40.087 40.800 0.090 0.000 1.060 54 D HN -0.053 nan 8.370 nan 0.000 0.429 55 V N 2.263 122.118 119.914 -0.098 0.000 2.472 55 V HA 0.367 4.487 4.120 0.000 0.000 0.290 55 V C 0.528 176.497 176.094 -0.209 0.000 1.037 55 V CA -0.513 61.762 62.300 -0.043 0.000 0.908 55 V CB 1.873 33.668 31.823 -0.045 0.000 0.985 55 V HN 0.286 nan 8.190 nan 0.000 0.454 56 H N 5.176 124.219 119.070 -0.046 0.000 2.697 56 H HA 0.310 4.866 4.556 0.000 0.000 0.270 56 H C -2.365 172.922 175.328 -0.068 0.000 1.188 56 H CA -1.588 54.423 56.048 -0.063 0.000 1.322 56 H CB 1.384 31.118 29.762 -0.047 0.000 1.405 56 H HN 0.507 nan 8.280 nan 0.000 0.502 57 P HA -0.017 nan 4.420 nan 0.000 0.272 57 P C 0.807 178.088 177.300 -0.031 0.000 1.240 57 P CA -0.220 62.854 63.100 -0.045 0.000 0.791 57 P CB 1.721 33.364 31.700 -0.095 0.000 0.978 58 Q N 0.532 120.321 119.800 -0.019 0.000 2.245 58 Q HA 0.063 4.403 4.340 0.000 0.000 0.201 58 Q C 0.487 176.489 176.000 0.004 0.000 0.955 58 Q CA 0.889 56.691 55.803 -0.002 0.000 0.870 58 Q CB -0.106 28.633 28.738 0.001 0.000 0.945 58 Q HN 0.660 nan 8.270 nan 0.000 0.461 59 G N -0.134 108.659 108.800 -0.011 0.000 2.617 59 G HA2 0.684 4.644 3.960 0.000 0.000 0.306 59 G HA3 0.684 4.644 3.960 0.000 0.000 0.306 59 G C -1.646 173.241 174.900 -0.021 0.000 1.360 59 G CA -0.082 45.026 45.100 0.014 0.000 0.983 59 G HN 0.279 nan 8.290 nan 0.000 0.496 60 A N 1.569 124.405 122.820 0.028 0.000 2.569 60 A HA 0.816 5.136 4.320 0.000 0.000 0.290 60 A C -0.618 177.067 177.584 0.169 0.000 1.136 60 A CA -0.786 51.236 52.037 -0.025 0.000 0.710 60 A CB 1.030 19.851 19.000 -0.298 0.000 1.303 60 A HN 0.721 nan 8.150 nan 0.000 0.413 61 I N 2.045 122.671 120.570 0.093 0.000 2.496 61 I HA 0.243 4.413 4.170 0.000 0.000 0.285 61 I C 0.916 177.192 176.117 0.265 0.000 1.080 61 I CA 0.063 61.401 61.300 0.064 0.000 1.404 61 I CB 1.347 39.254 38.000 -0.156 0.000 1.403 61 I HN 0.680 nan 8.210 nan 0.000 0.539 62 S N 5.707 121.462 115.700 0.091 0.000 2.586 62 S HA 0.565 5.036 4.470 0.000 0.000 0.274 62 S C -0.722 173.852 174.600 -0.043 0.000 1.281 62 S CA -0.598 57.649 58.200 0.077 0.000 1.035 62 S CB 0.928 64.055 63.200 -0.123 0.000 0.962 62 S HN 0.313 nan 8.310 nan 0.000 0.512 63 F N 1.086 121.053 119.950 0.027 0.000 2.434 63 F HA 0.445 4.972 4.527 0.000 0.000 0.355 63 F C 0.918 176.721 175.800 0.005 0.000 1.115 63 F CA -0.812 57.210 58.000 0.037 0.000 1.010 63 F CB 0.908 39.963 39.000 0.091 0.000 1.234 63 F HN 0.789 nan 8.300 nan 0.000 0.439 64 S N 1.979 117.735 115.700 0.094 0.000 3.614 64 S HA -0.141 4.329 4.470 0.000 0.000 0.360 64 S C 1.352 175.964 174.600 0.019 0.000 1.023 64 S CA 0.970 59.199 58.200 0.047 0.000 1.114 64 S CB -1.510 61.730 63.200 0.066 0.000 0.907 64 S HN 1.635 nan 8.310 nan 0.000 0.470 65 G N -0.508 108.283 108.800 -0.015 0.000 2.199 65 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 65 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 65 G C -0.115 174.714 174.900 -0.118 0.000 0.982 65 G CA 0.746 45.806 45.100 -0.068 0.000 0.632 65 G HN 0.694 nan 8.290 nan 0.000 0.529 66 K N -0.707 119.664 120.400 -0.049 0.000 2.295 66 K HA 0.708 5.028 4.320 0.000 0.000 0.239 66 K C -0.968 175.632 176.600 0.001 0.000 0.991 66 K CA -1.050 55.193 56.287 -0.073 0.000 0.845 66 K CB 1.163 33.682 32.500 0.031 0.000 1.197 66 K HN -0.045 nan 8.250 nan 0.000 0.441 67 F N 2.255 122.278 119.950 0.122 0.000 2.404 67 F HA 0.293 4.820 4.527 0.000 0.000 0.358 67 F C -1.928 173.909 175.800 0.062 0.000 1.120 67 F CA -2.720 55.358 58.000 0.131 0.000 1.144 67 F CB 0.308 39.367 39.000 0.099 0.000 1.133 67 F HN 0.186 nan 8.300 nan 0.000 0.495 68 P HA -0.012 nan 4.420 nan 0.000 0.267 68 P C 0.530 177.829 177.300 -0.002 0.000 1.201 68 P CA 0.124 63.216 63.100 -0.013 0.000 0.775 68 P CB 0.849 32.399 31.700 -0.250 0.000 0.854 69 D N 1.520 121.896 120.400 -0.040 0.000 2.182 69 D HA -0.162 4.478 4.640 0.000 0.000 0.201 69 D C 1.649 177.877 176.300 -0.120 0.000 0.986 69 D CA 1.497 55.473 54.000 -0.041 0.000 0.847 69 D CB -0.437 40.346 40.800 -0.030 0.000 0.942 69 D HN 0.524 nan 8.370 nan 0.000 0.467 70 M N -1.903 117.541 119.600 -0.259 0.000 2.549 70 M HA -0.022 4.458 4.480 0.000 0.000 0.260 70 M C 0.581 176.487 176.300 -0.657 0.000 1.076 70 M CA 1.290 56.309 55.300 -0.469 0.000 1.090 70 M CB -0.061 32.169 32.600 -0.616 0.000 1.418 70 M HN -0.200 nan 8.290 nan 0.000 0.486 71 F N 0.304 120.121 119.950 -0.221 0.000 2.682 71 F HA 0.380 4.907 4.527 0.000 0.000 0.308 71 F C 1.607 177.290 175.800 -0.194 0.000 1.093 71 F CA -0.261 57.592 58.000 -0.245 0.000 1.244 71 F CB -0.009 38.839 39.000 -0.254 0.000 1.052 71 F HN 0.055 nan 8.300 nan 0.000 0.573 72 K N 0.697 121.111 120.400 0.023 0.000 2.362 72 K HA -0.146 4.174 4.320 0.000 0.000 0.200 72 K C 1.537 178.137 176.600 0.000 0.000 1.046 72 K CA 1.401 57.704 56.287 0.027 0.000 0.952 72 K CB -0.179 32.352 32.500 0.053 0.000 0.753 72 K HN 0.301 nan 8.250 nan 0.000 0.466 73 D N 1.158 121.544 120.400 -0.024 0.000 2.144 73 D HA -0.173 4.468 4.640 0.000 0.000 0.200 73 D C 1.518 177.784 176.300 -0.057 0.000 0.978 73 D CA 1.074 55.066 54.000 -0.013 0.000 0.833 73 D CB -0.265 40.516 40.800 -0.033 0.000 0.961 73 D HN 0.386 nan 8.370 nan 0.000 0.470 74 I N -2.028 118.448 120.570 -0.156 0.000 4.018 74 I HA 0.264 4.434 4.170 0.000 0.000 0.337 74 I C 1.260 177.239 176.117 -0.231 0.000 1.327 74 I CA 0.105 61.209 61.300 -0.327 0.000 1.100 74 I CB -0.010 37.754 38.000 -0.392 0.000 1.025 74 I HN -0.039 nan 8.210 nan 0.000 0.396 75 T N -2.534 111.880 114.554 -0.234 0.000 3.163 75 T HA 0.080 4.430 4.350 0.000 0.000 0.252 75 T C 1.195 175.804 174.700 -0.151 0.000 1.056 75 T CA 0.296 62.156 62.100 -0.402 0.000 0.947 75 T CB -0.608 67.654 68.868 -1.010 0.000 1.016 75 T HN 0.489 nan 8.240 nan 0.000 0.554 76 D N 2.169 122.575 120.400 0.010 0.000 2.263 76 D HA -0.129 4.511 4.640 0.000 0.000 0.208 76 D C 1.304 177.637 176.300 0.054 0.000 0.971 76 D CA 0.795 54.832 54.000 0.063 0.000 0.867 76 D CB -0.095 40.761 40.800 0.093 0.000 0.929 76 D HN 0.422 nan 8.370 nan 0.000 0.492 77 K N -0.176 120.252 120.400 0.047 0.000 2.478 77 K HA 0.456 4.777 4.320 0.000 0.000 0.205 77 K C -0.008 176.609 176.600 0.029 0.000 1.033 77 K CA -0.288 56.020 56.287 0.035 0.000 1.091 77 K CB 1.770 34.285 32.500 0.025 0.000 0.844 77 K HN 0.094 nan 8.250 nan 0.000 0.507 78 A N 1.347 124.171 122.820 0.007 0.000 2.312 78 A HA 0.459 4.779 4.320 0.000 0.000 0.328 78 A C -0.312 177.380 177.584 0.180 0.000 1.158 78 A CA -0.514 51.528 52.037 0.008 0.000 0.821 78 A CB 1.005 19.887 19.000 -0.197 0.000 1.170 78 A HN 0.010 nan 8.150 nan 0.000 0.490 79 E N 1.372 121.688 120.200 0.193 0.000 2.221 79 E HA 0.461 4.811 4.350 0.000 0.000 0.268 79 E C -2.650 174.141 176.600 0.317 0.000 0.933 79 E CA -1.896 54.649 56.400 0.243 0.000 0.809 79 E CB 1.626 31.395 29.700 0.115 0.000 1.190 79 E HN 0.442 nan 8.360 nan 0.000 0.406 80 P HA 0.024 nan 4.420 nan 0.000 0.271 80 P C 0.468 177.825 177.300 0.095 0.000 1.218 80 P CA 0.076 63.280 63.100 0.173 0.000 0.780 80 P CB 0.483 32.140 31.700 -0.071 0.000 0.901 81 T N -1.324 113.281 114.554 0.085 0.000 3.105 81 T HA 0.481 4.831 4.350 0.000 0.000 0.253 81 T C 0.749 175.451 174.700 0.003 0.000 1.047 81 T CA 0.181 62.302 62.100 0.035 0.000 0.944 81 T CB -0.657 68.231 68.868 0.033 0.000 1.016 81 T HN 0.810 nan 8.240 nan 0.000 0.544 82 G N 0.942 109.736 108.800 -0.010 0.000 2.479 82 G HA2 0.043 4.003 3.960 0.000 0.000 0.686 82 G HA3 0.043 4.003 3.960 0.000 0.000 0.686 82 G C -1.076 173.786 174.900 -0.063 0.000 1.295 82 G CA -1.038 44.038 45.100 -0.040 0.000 0.922 82 G HN 0.256 nan 8.290 nan 0.000 0.582 83 E N 0.138 120.287 120.200 -0.085 0.000 2.410 83 E HA 0.132 4.482 4.350 0.000 0.000 0.255 83 E C 1.577 178.099 176.600 -0.131 0.000 1.194 83 E CA -0.157 56.159 56.400 -0.139 0.000 0.955 83 E CB 0.805 30.438 29.700 -0.112 0.000 0.988 83 E HN 0.635 nan 8.360 nan 0.000 0.461 84 K N 0.696 120.964 120.400 -0.220 0.000 2.020 84 K HA -0.135 4.185 4.320 0.000 0.000 0.212 84 K C 1.316 177.940 176.600 0.040 0.000 1.050 84 K CA 1.402 57.585 56.287 -0.174 0.000 0.929 84 K CB 0.101 32.440 32.500 -0.268 0.000 0.714 84 K HN 0.327 nan 8.250 nan 0.000 0.443 85 M N 0.806 120.434 119.600 0.048 0.000 2.453 85 M HA 0.109 4.589 4.480 0.000 0.000 0.239 85 M C -0.537 175.806 176.300 0.072 0.000 1.151 85 M CA 0.607 56.025 55.300 0.195 0.000 0.989 85 M CB 0.682 33.344 32.600 0.103 0.000 1.548 85 M HN 0.054 nan 8.290 nan 0.000 0.479 86 E N 2.158 122.355 120.200 -0.004 0.000 3.303 86 E HA 0.237 4.587 4.350 0.000 0.000 0.215 86 E C -2.344 174.201 176.600 -0.093 0.000 1.181 86 E CA -1.699 54.655 56.400 -0.076 0.000 0.998 86 E CB 0.998 30.660 29.700 -0.063 0.000 1.312 86 E HN 0.111 nan 8.360 nan 0.000 0.412 87 P HA -0.120 nan 4.420 nan 0.000 0.262 87 P C -0.376 176.859 177.300 -0.107 0.000 1.182 87 P CA 0.152 63.173 63.100 -0.131 0.000 0.761 87 P CB 0.508 32.048 31.700 -0.267 0.000 0.795 88 N N 4.457 123.118 118.700 -0.065 0.000 2.521 88 N HA 0.058 4.798 4.740 0.000 0.000 0.236 88 N C 1.274 176.755 175.510 -0.048 0.000 1.067 88 N CA -0.342 52.675 53.050 -0.055 0.000 0.939 88 N CB 0.086 38.549 38.487 -0.040 0.000 1.201 88 N HN 0.149 nan 8.380 nan 0.000 0.511 89 I N 1.814 122.349 120.570 -0.059 0.000 2.286 89 I HA -0.224 3.947 4.170 0.000 0.000 0.248 89 I C 2.077 178.174 176.117 -0.033 0.000 1.115 89 I CA 0.958 62.229 61.300 -0.049 0.000 1.392 89 I CB -0.770 37.196 38.000 -0.056 0.000 1.065 89 I HN 0.630 nan 8.210 nan 0.000 0.418 90 E N 1.753 121.934 120.200 -0.031 0.000 2.051 90 E HA -0.239 4.111 4.350 0.000 0.000 0.192 90 E C 2.178 178.769 176.600 -0.016 0.000 0.991 90 E CA 1.417 57.804 56.400 -0.022 0.000 0.799 90 E CB 0.096 29.783 29.700 -0.022 0.000 0.748 90 E HN 0.423 nan 8.360 nan 0.000 0.449 91 K N 0.116 120.507 120.400 -0.016 0.000 2.057 91 K HA -0.140 4.180 4.320 0.000 0.000 0.207 91 K C 2.247 178.846 176.600 -0.002 0.000 1.049 91 K CA 1.514 57.797 56.287 -0.007 0.000 0.931 91 K CB -0.153 32.344 32.500 -0.005 0.000 0.714 91 K HN 0.255 nan 8.250 nan 0.000 0.440 92 I N 1.133 121.698 120.570 -0.008 0.000 2.202 92 I HA -0.272 3.898 4.170 0.000 0.000 0.242 92 I C 2.363 178.477 176.117 -0.006 0.000 1.091 92 I CA 0.697 61.993 61.300 -0.005 0.000 1.368 92 I CB -0.231 37.763 38.000 -0.010 0.000 1.058 92 I HN 0.184 nan 8.210 nan 0.000 0.410 93 L N 1.369 122.587 121.223 -0.010 0.000 2.042 93 L HA -0.264 4.076 4.340 0.000 0.000 0.210 93 L C 2.867 179.734 176.870 -0.004 0.000 1.076 93 L CA 2.746 57.581 54.840 -0.008 0.000 0.749 93 L CB -1.162 40.891 42.059 -0.011 0.000 0.893 93 L HN 0.392 nan 8.230 nan 0.000 0.432 94 E N -0.438 119.760 120.200 -0.003 0.000 2.204 94 E HA -0.250 4.100 4.350 0.000 0.000 0.195 94 E C 1.941 178.543 176.600 0.003 0.000 0.990 94 E CA 1.668 58.067 56.400 -0.000 0.000 0.821 94 E CB -0.686 29.014 29.700 0.000 0.000 0.750 94 E HN 0.664 nan 8.360 nan 0.000 0.477 95 M N -0.477 119.125 119.600 0.004 0.000 2.492 95 M HA 0.069 4.550 4.480 0.000 0.000 0.262 95 M C 0.276 176.577 176.300 0.002 0.000 1.090 95 M CA 0.723 56.027 55.300 0.006 0.000 1.110 95 M CB 0.085 32.690 32.600 0.007 0.000 1.407 95 M HN 0.119 nan 8.290 nan 0.000 0.470 96 K N 0.293 120.693 120.400 0.000 0.000 3.451 96 K HA -0.146 4.175 4.320 0.000 0.000 0.273 96 K C -2.482 174.117 176.600 -0.001 0.000 0.944 96 K CA -0.124 56.163 56.287 -0.000 0.000 0.734 96 K CB -1.733 30.767 32.500 0.000 0.000 1.437 96 K HN 0.275 nan 8.250 nan 0.000 0.454 97 P HA 0.027 nan 4.420 nan 0.000 0.272 97 P C 0.124 177.420 177.300 -0.007 0.000 1.223 97 P CA -0.093 63.003 63.100 -0.007 0.000 0.784 97 P CB 0.673 32.367 31.700 -0.011 0.000 0.923 98 D N -0.093 120.301 120.400 -0.010 0.000 2.183 98 D HA 0.005 4.645 4.640 0.000 0.000 0.203 98 D C 0.431 176.722 176.300 -0.015 0.000 0.969 98 D CA 1.200 55.194 54.000 -0.009 0.000 0.842 98 D CB 0.267 41.062 40.800 -0.009 0.000 0.957 98 D HN 0.105 nan 8.370 nan 0.000 0.484 99 V N 0.381 120.279 119.914 -0.027 0.000 2.969 99 V HA 0.350 4.471 4.120 0.000 0.000 0.304 99 V C -1.676 174.388 176.094 -0.050 0.000 1.192 99 V CA -0.826 61.448 62.300 -0.044 0.000 0.962 99 V CB 2.301 34.082 31.823 -0.070 0.000 1.045 99 V HN -0.161 nan 8.190 nan 0.000 0.428 100 I N 6.634 127.173 120.570 -0.052 0.000 2.362 100 I HA 0.424 4.594 4.170 0.000 0.000 0.289 100 I C -0.441 175.631 176.117 -0.075 0.000 0.994 100 I CA -0.488 60.785 61.300 -0.044 0.000 1.158 100 I CB 1.632 39.625 38.000 -0.013 0.000 1.315 100 I HN 0.389 nan 8.210 nan 0.000 0.451 101 L N 6.772 127.943 121.223 -0.086 0.000 2.312 101 L HA 0.537 4.877 4.340 0.000 0.000 0.287 101 L C 0.609 177.442 176.870 -0.062 0.000 1.091 101 L CA -0.087 54.683 54.840 -0.118 0.000 0.846 101 L CB 0.590 42.561 42.059 -0.146 0.000 1.219 101 L HN 0.720 nan 8.230 nan 0.000 0.439 102 A N 3.003 125.805 122.820 -0.030 0.000 2.580 102 A HA 0.785 5.106 4.320 0.000 0.000 0.275 102 A C -0.163 177.353 177.584 -0.114 0.000 1.321 102 A CA -0.406 51.661 52.037 0.050 0.000 0.924 102 A CB 1.577 20.709 19.000 0.220 0.000 1.512 102 A HN 0.490 nan 8.150 nan 0.000 0.492 103 S N -2.300 113.202 115.700 -0.331 0.000 2.568 103 S HA 0.452 4.923 4.470 0.000 0.000 0.293 103 S C 0.930 175.406 174.600 -0.208 0.000 1.089 103 S CA 0.251 58.233 58.200 -0.363 0.000 0.945 103 S CB 1.234 64.005 63.200 -0.715 0.000 1.077 103 S HN 1.161 nan 8.310 nan 0.000 0.485 104 T N 1.168 115.710 114.554 -0.019 0.000 3.098 104 T HA 0.056 4.406 4.350 0.000 0.000 0.266 104 T C 1.166 175.888 174.700 0.037 0.000 1.145 104 T CA 0.758 62.911 62.100 0.088 0.000 1.092 104 T CB -0.332 68.646 68.868 0.184 0.000 0.908 104 T HN 0.641 nan 8.240 nan 0.000 0.526 105 K N -0.042 120.261 120.400 -0.161 0.000 2.365 105 K HA 0.134 4.454 4.320 0.000 0.000 0.199 105 K C -0.229 176.342 176.600 -0.049 0.000 1.045 105 K CA 0.224 56.364 56.287 -0.246 0.000 0.962 105 K CB -0.053 32.202 32.500 -0.409 0.000 0.759 105 K HN 0.333 nan 8.250 nan 0.000 0.469 106 F N 1.972 121.908 119.950 -0.023 0.000 2.443 106 F HA 0.204 4.732 4.527 0.000 0.000 0.353 106 F C -1.820 173.978 175.800 -0.003 0.000 1.101 106 F CA -3.618 54.371 58.000 -0.019 0.000 1.226 106 F CB -0.123 38.869 39.000 -0.013 0.000 1.140 106 F HN -0.150 nan 8.300 nan 0.000 0.557 107 P HA 0.037 nan 4.420 nan 0.000 0.270 107 P C 0.688 178.042 177.300 0.090 0.000 1.223 107 P CA -0.084 63.077 63.100 0.101 0.000 0.785 107 P CB 0.747 32.479 31.700 0.053 0.000 0.923 108 E N 2.103 122.343 120.200 0.067 0.000 2.085 108 E HA -0.252 4.098 4.350 0.000 0.000 0.194 108 E C 2.188 178.809 176.600 0.035 0.000 0.994 108 E CA 2.525 58.960 56.400 0.057 0.000 0.801 108 E CB -0.822 28.905 29.700 0.045 0.000 0.743 108 E HN 0.386 nan 8.360 nan 0.000 0.453 109 K N -0.377 120.033 120.400 0.016 0.000 2.074 109 K HA -0.169 4.151 4.320 0.000 0.000 0.209 109 K C 2.367 178.950 176.600 -0.028 0.000 1.048 109 K CA 2.095 58.379 56.287 -0.005 0.000 0.926 109 K CB -1.621 30.871 32.500 -0.013 0.000 0.713 109 K HN 0.294 nan 8.250 nan 0.000 0.444 110 T N 1.185 115.711 114.554 -0.047 0.000 2.777 110 T HA 0.018 4.368 4.350 0.000 0.000 0.266 110 T C 2.063 176.706 174.700 -0.095 0.000 1.040 110 T CA 1.252 63.274 62.100 -0.129 0.000 1.141 110 T CB -0.237 68.489 68.868 -0.237 0.000 0.868 110 T HN 0.353 nan 8.240 nan 0.000 0.444 111 L N 0.747 121.977 121.223 0.012 0.000 2.083 111 L HA -0.153 4.187 4.340 0.000 0.000 0.209 111 L C 2.901 179.792 176.870 0.035 0.000 1.083 111 L CA 1.378 56.259 54.840 0.068 0.000 0.752 111 L CB -0.600 41.535 42.059 0.127 0.000 0.899 111 L HN 0.314 nan 8.230 nan 0.000 0.433 112 Q N -0.132 119.681 119.800 0.021 0.000 2.084 112 Q HA -0.269 4.071 4.340 0.000 0.000 0.202 112 Q C 2.190 178.187 176.000 -0.005 0.000 0.978 112 Q CA 1.670 57.482 55.803 0.014 0.000 0.844 112 Q CB -0.081 28.663 28.738 0.010 0.000 0.898 112 Q HN 0.208 nan 8.270 nan 0.000 0.426 113 K N 1.271 121.654 120.400 -0.029 0.000 2.032 113 K HA -0.145 4.175 4.320 0.000 0.000 0.209 113 K C 1.688 178.262 176.600 -0.043 0.000 1.048 113 K CA 1.387 57.647 56.287 -0.044 0.000 0.927 113 K CB -0.348 32.108 32.500 -0.074 0.000 0.712 113 K HN 0.151 nan 8.250 nan 0.000 0.441 114 I N 1.007 121.546 120.570 -0.053 0.000 2.264 114 I HA -0.299 3.871 4.170 0.000 0.000 0.248 114 I C 2.077 178.190 176.117 -0.006 0.000 1.111 114 I CA 1.580 62.858 61.300 -0.036 0.000 1.382 114 I CB -0.441 37.543 38.000 -0.026 0.000 1.060 114 I HN 0.306 nan 8.210 nan 0.000 0.418 115 S N -0.170 115.535 115.700 0.009 0.000 2.474 115 S HA -0.146 4.324 4.470 0.000 0.000 0.235 115 S C 1.963 176.570 174.600 0.012 0.000 0.997 115 S CA 1.219 59.431 58.200 0.021 0.000 0.949 115 S CB -1.084 62.139 63.200 0.038 0.000 0.766 115 S HN 0.605 nan 8.310 nan 0.000 0.517 116 T N -1.447 113.107 114.554 0.001 0.000 3.072 116 T HA 0.326 4.676 4.350 0.000 0.000 0.266 116 T C 1.604 176.302 174.700 -0.003 0.000 1.127 116 T CA 0.662 62.761 62.100 -0.002 0.000 1.107 116 T CB -0.331 68.531 68.868 -0.009 0.000 0.910 116 T HN 0.538 nan 8.240 nan 0.000 0.513 117 A N 0.535 123.353 122.820 -0.005 0.000 2.220 117 A HA 0.720 5.041 4.320 0.000 0.000 0.211 117 A C 1.193 178.777 177.584 -0.001 0.000 1.176 117 A CA 0.322 52.355 52.037 -0.005 0.000 0.834 117 A CB -0.056 18.937 19.000 -0.011 0.000 0.868 117 A HN 1.013 nan 8.150 nan 0.000 0.488 118 G N -2.120 106.683 108.800 0.005 0.000 2.339 118 G HA2 0.353 4.314 3.960 0.000 0.000 0.302 118 G HA3 0.353 4.314 3.960 0.000 0.000 0.302 118 G C -0.721 174.188 174.900 0.015 0.000 1.425 118 G CA -0.250 44.855 45.100 0.007 0.000 0.899 118 G HN 0.142 nan 8.290 nan 0.000 0.619 119 T N 1.858 116.424 114.554 0.019 0.000 2.831 119 T HA 0.436 4.786 4.350 0.000 0.000 0.291 119 T C 0.253 174.960 174.700 0.011 0.000 0.981 119 T CA 0.842 62.963 62.100 0.035 0.000 1.174 119 T CB 0.255 69.146 68.868 0.039 0.000 0.929 119 T HN 0.598 nan 8.240 nan 0.000 0.532 120 T N 4.954 119.527 114.554 0.032 0.000 2.792 120 T HA 0.533 4.884 4.350 0.000 0.000 0.280 120 T C 0.104 174.773 174.700 -0.052 0.000 0.990 120 T CA -0.544 61.556 62.100 0.000 0.000 0.960 120 T CB 0.626 69.519 68.868 0.042 0.000 0.939 120 T HN 0.425 nan 8.240 nan 0.000 0.439 121 I N 5.349 125.800 120.570 -0.198 0.000 2.355 121 I HA 0.318 4.489 4.170 0.000 0.000 0.288 121 I C -2.431 173.586 176.117 -0.167 0.000 0.999 121 I CA -2.764 58.296 61.300 -0.399 0.000 1.163 121 I CB 2.063 39.625 38.000 -0.730 0.000 1.316 121 I HN 0.284 nan 8.210 nan 0.000 0.454 122 P HA 0.133 nan 4.420 nan 0.000 0.279 122 P C -0.347 177.019 177.300 0.110 0.000 1.318 122 P CA -0.168 62.971 63.100 0.066 0.000 0.819 122 P CB 0.592 32.373 31.700 0.135 0.000 0.927 123 V N 3.387 123.306 119.914 0.008 0.000 2.530 123 V HA 0.121 4.241 4.120 0.000 0.000 0.282 123 V C 1.079 177.248 176.094 0.126 0.000 1.048 123 V CA -0.106 62.227 62.300 0.055 0.000 0.997 123 V CB 1.087 32.859 31.823 -0.086 0.000 0.987 123 V HN 0.512 nan 8.190 nan 0.000 0.477 124 S N 3.449 119.279 115.700 0.216 0.000 2.549 124 S HA 0.063 4.533 4.470 0.000 0.000 0.283 124 S C 1.127 175.754 174.600 0.044 0.000 1.320 124 S CA -0.411 57.838 58.200 0.082 0.000 1.058 124 S CB 0.128 63.334 63.200 0.010 0.000 0.882 124 S HN 0.951 nan 8.310 nan 0.000 0.498 125 H N 4.031 123.102 119.070 0.002 0.000 2.529 125 H HA 0.322 4.878 4.556 0.000 0.000 0.277 125 H C 0.050 175.385 175.328 0.011 0.000 1.004 125 H CA -0.313 55.729 56.048 -0.010 0.000 1.167 125 H CB -0.368 29.368 29.762 -0.042 0.000 1.445 125 H HN 0.456 nan 8.280 nan 0.000 0.554 126 I N 1.657 122.004 120.570 -0.372 0.000 2.371 126 I HA -0.046 4.125 4.170 0.000 0.000 0.290 126 I C 1.599 177.688 176.117 -0.048 0.000 1.028 126 I CA -0.219 60.939 61.300 -0.236 0.000 1.345 126 I CB 1.713 39.557 38.000 -0.260 0.000 1.407 126 I HN 0.093 nan 8.210 nan 0.000 0.501 127 S N 3.614 119.317 115.700 0.005 0.000 2.399 127 S HA -0.169 4.301 4.470 0.000 0.000 0.231 127 S C 2.095 176.798 174.600 0.173 0.000 1.022 127 S CA 1.891 60.131 58.200 0.067 0.000 0.983 127 S CB -0.101 63.108 63.200 0.015 0.000 0.803 127 S HN 0.873 nan 8.310 nan 0.000 0.480 128 S N 0.802 116.569 115.700 0.111 0.000 2.500 128 S HA 0.002 4.472 4.470 0.000 0.000 0.239 128 S C 1.009 175.642 174.600 0.056 0.000 0.989 128 S CA 1.021 59.298 58.200 0.128 0.000 0.951 128 S CB -0.813 62.421 63.200 0.057 0.000 0.759 128 S HN 0.721 nan 8.310 nan 0.000 0.523 129 N N 1.228 119.947 118.700 0.031 0.000 2.313 129 N HA 0.156 4.896 4.740 0.000 0.000 0.207 129 N C 1.245 176.757 175.510 0.003 0.000 1.141 129 N CA 0.224 53.255 53.050 -0.032 0.000 0.830 129 N CB -0.036 38.429 38.487 -0.036 0.000 1.008 129 N HN 0.722 nan 8.380 nan 0.000 0.481 130 W N 1.430 122.711 121.300 -0.032 0.000 2.342 130 W HA -0.117 4.544 4.660 0.000 0.000 0.297 130 W C 0.837 177.342 176.519 -0.023 0.000 1.213 130 W CA 0.600 57.922 57.345 -0.038 0.000 1.251 130 W CB -0.451 28.959 29.460 -0.084 0.000 1.136 130 W HN 0.008 nan 8.180 nan 0.000 0.526 131 K N 0.686 120.572 120.400 -0.858 0.000 2.062 131 K HA -0.130 4.190 4.320 0.000 0.000 0.205 131 K C 1.893 178.317 176.600 -0.293 0.000 1.051 131 K CA 1.854 57.656 56.287 -0.808 0.000 0.941 131 K CB -0.187 31.705 32.500 -1.013 0.000 0.719 131 K HN -0.058 nan 8.250 nan 0.000 0.440 132 E N 0.971 121.054 120.200 -0.197 0.000 2.110 132 E HA -0.152 4.199 4.350 0.000 0.000 0.193 132 E C 1.651 178.342 176.600 0.153 0.000 0.988 132 E CA 1.130 57.526 56.400 -0.007 0.000 0.804 132 E CB -0.146 29.540 29.700 -0.023 0.000 0.745 132 E HN 0.214 nan 8.360 nan 0.000 0.458 133 N N 0.058 118.840 118.700 0.138 0.000 2.142 133 N HA -0.153 4.587 4.740 0.000 0.000 0.186 133 N C 1.741 177.267 175.510 0.027 0.000 1.023 133 N CA 1.325 54.442 53.050 0.112 0.000 0.852 133 N CB -0.329 38.224 38.487 0.110 0.000 0.998 133 N HN 0.267 nan 8.380 nan 0.000 0.424 134 M N -0.228 119.400 119.600 0.046 0.000 2.080 134 M HA -0.102 4.378 4.480 0.000 0.000 0.260 134 M C 1.606 177.910 176.300 0.007 0.000 1.068 134 M CA 1.500 56.827 55.300 0.044 0.000 1.109 134 M CB -0.020 32.633 32.600 0.089 0.000 1.342 134 M HN -0.055 nan 8.290 nan 0.000 0.405 135 M N 0.196 119.792 119.600 -0.007 0.000 2.175 135 M HA -0.083 4.397 4.480 0.000 0.000 0.264 135 M C 2.239 178.534 176.300 -0.008 0.000 1.063 135 M CA 1.272 56.569 55.300 -0.006 0.000 1.119 135 M CB -1.623 30.968 32.600 -0.013 0.000 1.377 135 M HN 0.505 nan 8.290 nan 0.000 0.415 136 L N 0.706 121.917 121.223 -0.020 0.000 1.989 136 L HA -0.181 4.159 4.340 0.000 0.000 0.211 136 L C 2.234 179.035 176.870 -0.116 0.000 1.071 136 L CA 1.713 56.487 54.840 -0.110 0.000 0.749 136 L CB -1.097 40.743 42.059 -0.364 0.000 0.890 136 L HN 0.232 nan 8.230 nan 0.000 0.431 137 L N -0.126 121.035 121.223 -0.102 0.000 2.093 137 L HA -0.035 4.305 4.340 0.000 0.000 0.208 137 L C 2.503 179.346 176.870 -0.045 0.000 1.085 137 L CA 1.954 56.744 54.840 -0.083 0.000 0.755 137 L CB -1.102 40.917 42.059 -0.067 0.000 0.904 137 L HN 0.333 nan 8.230 nan 0.000 0.435 138 A N -1.052 121.753 122.820 -0.024 0.000 1.908 138 A HA -0.278 4.042 4.320 0.000 0.000 0.218 138 A C 2.193 179.772 177.584 -0.009 0.000 1.181 138 A CA 1.924 53.957 52.037 -0.007 0.000 0.627 138 A CB -0.585 18.418 19.000 0.004 0.000 0.818 138 A HN 0.638 nan 8.150 nan 0.000 0.445 139 Q N -0.538 119.253 119.800 -0.014 0.000 2.167 139 Q HA -0.016 4.324 4.340 0.000 0.000 0.202 139 Q C 1.917 177.908 176.000 -0.016 0.000 0.970 139 Q CA 1.214 57.012 55.803 -0.009 0.000 0.855 139 Q CB -0.282 28.455 28.738 -0.001 0.000 0.911 139 Q HN 0.686 nan 8.270 nan 0.000 0.438 140 L N -0.081 121.121 121.223 -0.034 0.000 2.291 140 L HA -0.071 4.269 4.340 0.000 0.000 0.214 140 L C 1.982 178.839 176.870 -0.022 0.000 1.120 140 L CA 1.320 56.138 54.840 -0.037 0.000 0.799 140 L CB -0.184 41.836 42.059 -0.065 0.000 0.925 140 L HN 0.331 nan 8.230 nan 0.000 0.446 141 T N -5.000 109.544 114.554 -0.016 0.000 3.040 141 T HA 0.320 4.670 4.350 0.000 0.000 0.266 141 T C 1.277 175.979 174.700 0.003 0.000 1.005 141 T CA 0.303 62.400 62.100 -0.005 0.000 0.906 141 T CB 0.857 69.724 68.868 -0.003 0.000 1.082 141 T HN 0.323 nan 8.240 nan 0.000 0.531 142 G N 2.127 110.929 108.800 0.003 0.000 2.160 142 G HA2 -0.264 3.696 3.960 0.000 0.000 0.251 142 G HA3 -0.264 3.696 3.960 0.000 0.000 0.251 142 G C 0.297 175.204 174.900 0.011 0.000 1.008 142 G CA 0.318 45.422 45.100 0.007 0.000 0.724 142 G HN 0.580 nan 8.290 nan 0.000 0.514 143 K N -0.436 119.971 120.400 0.012 0.000 2.699 143 K HA 0.276 4.596 4.320 0.000 0.000 0.210 143 K C 1.448 178.059 176.600 0.018 0.000 1.076 143 K CA 0.045 56.343 56.287 0.018 0.000 1.109 143 K CB 0.358 32.871 32.500 0.022 0.000 0.862 143 K HN 0.357 nan 8.250 nan 0.000 0.470 144 E N 1.008 121.216 120.200 0.014 0.000 2.097 144 E HA -0.212 4.138 4.350 0.000 0.000 0.196 144 E C 1.514 178.125 176.600 0.018 0.000 1.000 144 E CA 1.281 57.689 56.400 0.013 0.000 0.804 144 E CB 0.144 29.850 29.700 0.010 0.000 0.740 144 E HN 0.032 nan 8.360 nan 0.000 0.454 145 K N 0.867 121.278 120.400 0.019 0.000 2.026 145 K HA -0.140 4.181 4.320 0.000 0.000 0.208 145 K C 2.003 178.621 176.600 0.029 0.000 1.048 145 K CA 1.210 57.510 56.287 0.022 0.000 0.929 145 K CB -0.392 32.120 32.500 0.020 0.000 0.713 145 K HN 0.100 nan 8.250 nan 0.000 0.439 146 K N 0.704 121.124 120.400 0.032 0.000 2.026 146 K HA -0.093 4.227 4.320 0.000 0.000 0.208 146 K C 2.081 178.712 176.600 0.051 0.000 1.048 146 K CA 1.379 57.691 56.287 0.042 0.000 0.929 146 K CB -0.123 32.403 32.500 0.043 0.000 0.713 146 K HN 0.068 nan 8.250 nan 0.000 0.439 147 A N 1.547 124.395 122.820 0.046 0.000 1.908 147 A HA -0.197 4.123 4.320 0.000 0.000 0.218 147 A C 1.951 179.566 177.584 0.051 0.000 1.181 147 A CA 1.836 53.905 52.037 0.053 0.000 0.627 147 A CB -0.407 18.614 19.000 0.035 0.000 0.818 147 A HN 0.353 nan 8.150 nan 0.000 0.445 148 K N -0.618 119.803 120.400 0.035 0.000 2.097 148 K HA -0.168 4.152 4.320 0.000 0.000 0.206 148 K C 2.174 178.804 176.600 0.051 0.000 1.049 148 K CA 1.631 57.937 56.287 0.032 0.000 0.933 148 K CB -0.108 32.404 32.500 0.020 0.000 0.717 148 K HN 0.399 nan 8.250 nan 0.000 0.442 149 K N 1.547 121.979 120.400 0.053 0.000 2.057 149 K HA -0.071 4.249 4.320 0.000 0.000 0.207 149 K C 1.764 178.416 176.600 0.087 0.000 1.049 149 K CA 1.130 57.453 56.287 0.060 0.000 0.931 149 K CB -0.110 32.420 32.500 0.049 0.000 0.714 149 K HN 0.047 nan 8.250 nan 0.000 0.440 150 I N 0.271 120.902 120.570 0.101 0.000 2.226 150 I HA -0.253 3.918 4.170 0.000 0.000 0.245 150 I C 2.080 178.323 176.117 0.209 0.000 1.100 150 I CA 1.151 62.535 61.300 0.139 0.000 1.374 150 I CB -0.176 37.907 38.000 0.138 0.000 1.057 150 I HN 0.155 nan 8.210 nan 0.000 0.413 151 I N 0.622 121.311 120.570 0.199 0.000 2.179 151 I HA -0.280 3.890 4.170 0.000 0.000 0.242 151 I C 2.784 179.048 176.117 0.246 0.000 1.088 151 I CA 1.351 62.806 61.300 0.257 0.000 1.357 151 I CB -0.451 37.599 38.000 0.082 0.000 1.051 151 I HN 0.171 nan 8.210 nan 0.000 0.409 152 A N 0.469 123.376 122.820 0.146 0.000 1.902 152 A HA -0.247 4.073 4.320 0.000 0.000 0.217 152 A C 1.945 179.596 177.584 0.112 0.000 1.181 152 A CA 2.161 54.264 52.037 0.110 0.000 0.623 152 A CB -0.608 18.433 19.000 0.068 0.000 0.818 152 A HN 0.344 nan 8.150 nan 0.000 0.443 153 D N -1.867 118.605 120.400 0.119 0.000 2.144 153 D HA -0.132 4.508 4.640 0.000 0.000 0.200 153 D C 1.666 178.028 176.300 0.102 0.000 0.978 153 D CA 1.424 55.478 54.000 0.089 0.000 0.833 153 D CB -0.443 40.406 40.800 0.082 0.000 0.961 153 D HN 0.617 nan 8.370 nan 0.000 0.470 154 Y N 1.979 122.324 120.300 0.075 0.000 2.145 154 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 154 Y C 2.092 178.037 175.900 0.075 0.000 1.145 154 Y CA 1.507 59.648 58.100 0.067 0.000 1.148 154 Y CB 0.098 38.632 38.460 0.123 0.000 0.981 154 Y HN -0.174 nan 8.280 nan 0.000 0.507 155 E N 0.124 120.426 120.200 0.170 0.000 2.085 155 E HA -0.291 4.059 4.350 0.000 0.000 0.194 155 E C 2.092 178.662 176.600 -0.049 0.000 0.994 155 E CA 1.639 58.077 56.400 0.064 0.000 0.801 155 E CB -0.479 29.306 29.700 0.141 0.000 0.743 155 E HN 0.534 nan 8.360 nan 0.000 0.453 156 Q N 1.161 120.946 119.800 -0.025 0.000 2.079 156 Q HA -0.132 4.209 4.340 0.000 0.000 0.200 156 Q C 1.487 177.432 176.000 -0.092 0.000 0.974 156 Q CA 1.692 57.470 55.803 -0.042 0.000 0.840 156 Q CB -0.145 28.584 28.738 -0.015 0.000 0.898 156 Q HN 0.112 nan 8.270 nan 0.000 0.430 157 D N -0.310 120.011 120.400 -0.132 0.000 2.178 157 D HA -0.124 4.516 4.640 0.000 0.000 0.202 157 D C 1.769 177.928 176.300 -0.235 0.000 0.974 157 D CA 0.816 54.715 54.000 -0.167 0.000 0.841 157 D CB -0.178 40.519 40.800 -0.172 0.000 0.953 157 D HN 0.287 nan 8.370 nan 0.000 0.478 158 L N 1.204 122.216 121.223 -0.352 0.000 2.056 158 L HA -0.120 4.220 4.340 0.000 0.000 0.207 158 L C 2.358 179.123 176.870 -0.175 0.000 1.078 158 L CA 2.381 57.015 54.840 -0.343 0.000 0.749 158 L CB -0.856 40.917 42.059 -0.476 0.000 0.901 158 L HN -0.049 nan 8.230 nan 0.000 0.433 159 K N -0.263 120.061 120.400 -0.127 0.000 2.057 159 K HA -0.200 4.120 4.320 0.000 0.000 0.207 159 K C 2.011 178.569 176.600 -0.070 0.000 1.049 159 K CA 1.938 58.182 56.287 -0.072 0.000 0.931 159 K CB -1.137 31.335 32.500 -0.045 0.000 0.714 159 K HN 0.674 nan 8.250 nan 0.000 0.440 160 E N -0.225 119.927 120.200 -0.080 0.000 2.051 160 E HA -0.118 4.232 4.350 0.000 0.000 0.192 160 E C 2.425 178.978 176.600 -0.079 0.000 0.991 160 E CA 1.688 58.045 56.400 -0.071 0.000 0.799 160 E CB -0.197 29.461 29.700 -0.071 0.000 0.748 160 E HN 0.596 nan 8.360 nan 0.000 0.449 161 T N 1.230 115.722 114.554 -0.104 0.000 2.720 161 T HA -0.170 4.180 4.350 0.000 0.000 0.268 161 T C 1.714 176.362 174.700 -0.086 0.000 1.037 161 T CA 1.348 63.383 62.100 -0.109 0.000 1.144 161 T CB -0.127 68.655 68.868 -0.144 0.000 0.864 161 T HN 0.096 nan 8.240 nan 0.000 0.444 162 K N 0.512 120.866 120.400 -0.077 0.000 2.097 162 K HA -0.059 4.261 4.320 0.000 0.000 0.206 162 K C 2.600 179.177 176.600 -0.039 0.000 1.049 162 K CA 1.418 57.675 56.287 -0.051 0.000 0.933 162 K CB -0.323 32.154 32.500 -0.039 0.000 0.717 162 K HN 0.247 nan 8.250 nan 0.000 0.442 163 T N 1.442 115.972 114.554 -0.040 0.000 2.720 163 T HA -0.141 4.209 4.350 0.000 0.000 0.268 163 T C 1.519 176.199 174.700 -0.033 0.000 1.037 163 T CA 1.395 63.477 62.100 -0.032 0.000 1.144 163 T CB -0.072 68.778 68.868 -0.031 0.000 0.864 163 T HN 0.240 nan 8.240 nan 0.000 0.444 164 K N 0.152 120.525 120.400 -0.045 0.000 2.432 164 K HA 0.194 4.514 4.320 0.000 0.000 0.196 164 K C 0.331 176.903 176.600 -0.047 0.000 1.038 164 K CA 0.311 56.571 56.287 -0.046 0.000 0.986 164 K CB 0.077 32.542 32.500 -0.058 0.000 0.782 164 K HN 0.366 nan 8.250 nan 0.000 0.485 165 I N 3.334 123.876 120.570 -0.047 0.000 2.325 165 I HA -0.016 4.154 4.170 0.000 0.000 0.291 165 I C 0.169 176.273 176.117 -0.022 0.000 1.019 165 I CA -0.863 60.411 61.300 -0.043 0.000 1.302 165 I CB 0.609 38.579 38.000 -0.050 0.000 1.401 165 I HN 0.190 nan 8.210 nan 0.000 0.485 166 N N 4.813 123.504 118.700 -0.014 0.000 2.408 166 N HA 0.047 4.787 4.740 0.000 0.000 0.260 166 N C 0.329 175.844 175.510 0.009 0.000 1.242 166 N CA -0.326 52.723 53.050 -0.001 0.000 0.959 166 N CB 0.617 39.106 38.487 0.003 0.000 1.201 166 N HN 0.394 nan 8.380 nan 0.000 0.511 167 D N -0.307 120.101 120.400 0.013 0.000 2.178 167 D HA -0.173 4.467 4.640 0.000 0.000 0.201 167 D C 1.521 177.839 176.300 0.030 0.000 0.980 167 D CA 1.275 55.287 54.000 0.020 0.000 0.842 167 D CB -0.026 40.784 40.800 0.017 0.000 0.948 167 D HN 0.755 nan 8.370 nan 0.000 0.472 168 K N 0.870 121.289 120.400 0.032 0.000 2.032 168 K HA -0.126 4.194 4.320 0.000 0.000 0.209 168 K C 2.006 178.644 176.600 0.063 0.000 1.048 168 K CA 1.513 57.826 56.287 0.044 0.000 0.927 168 K CB -0.077 32.449 32.500 0.042 0.000 0.712 168 K HN 0.007 nan 8.250 nan 0.000 0.441 169 A N 1.208 124.063 122.820 0.058 0.000 1.933 169 A HA -0.174 4.147 4.320 0.000 0.000 0.218 169 A C 2.033 179.656 177.584 0.064 0.000 1.175 169 A CA 1.898 53.977 52.037 0.069 0.000 0.628 169 A CB -0.501 18.506 19.000 0.011 0.000 0.814 169 A HN 0.375 nan 8.150 nan 0.000 0.444 170 K N 0.363 120.790 120.400 0.046 0.000 2.097 170 K HA -0.144 4.177 4.320 0.000 0.000 0.206 170 K C 0.553 177.197 176.600 0.073 0.000 1.049 170 K CA 1.821 58.139 56.287 0.052 0.000 0.933 170 K CB -0.194 32.328 32.500 0.035 0.000 0.717 170 K HN 0.380 nan 8.250 nan 0.000 0.442 171 D N 0.128 120.570 120.400 0.069 0.000 2.328 171 D HA 0.008 4.648 4.640 0.000 0.000 0.221 171 D C 0.075 176.428 176.300 0.088 0.000 1.072 171 D CA 0.252 54.294 54.000 0.070 0.000 0.850 171 D CB 0.161 40.992 40.800 0.051 0.000 0.922 171 D HN 0.301 nan 8.370 nan 0.000 0.516 172 S N -0.157 115.616 115.700 0.120 0.000 2.645 172 S HA 0.350 4.820 4.470 0.000 0.000 0.266 172 S C 0.210 174.917 174.600 0.177 0.000 1.258 172 S CA -0.716 57.575 58.200 0.151 0.000 0.990 172 S CB 1.641 64.977 63.200 0.227 0.000 0.967 172 S HN -0.205 nan 8.310 nan 0.000 0.556 173 K N 1.076 121.577 120.400 0.169 0.000 2.262 173 K HA 0.639 4.959 4.320 0.000 0.000 0.282 173 K C -0.440 176.319 176.600 0.265 0.000 1.066 173 K CA -0.081 56.315 56.287 0.181 0.000 0.901 173 K CB 1.260 33.828 32.500 0.113 0.000 1.089 173 K HN 0.732 nan 8.250 nan 0.000 0.476 174 A N 3.263 126.296 122.820 0.356 0.000 2.355 174 A HA 0.799 5.119 4.320 0.000 0.000 0.324 174 A C -1.609 176.255 177.584 0.467 0.000 1.117 174 A CA -0.728 51.571 52.037 0.437 0.000 0.785 174 A CB 0.950 20.231 19.000 0.468 0.000 1.254 174 A HN 0.583 nan 8.150 nan 0.000 0.453 175 L N 1.887 123.378 121.223 0.448 0.000 2.445 175 L HA 0.682 5.022 4.340 0.000 0.000 0.262 175 L C -1.422 175.724 176.870 0.459 0.000 0.974 175 L CA -0.328 54.765 54.840 0.422 0.000 0.822 175 L CB 2.412 44.661 42.059 0.315 0.000 1.339 175 L HN 0.455 nan 8.230 nan 0.000 0.409 176 V N 5.678 125.840 119.914 0.413 0.000 2.370 176 V HA 0.522 4.643 4.120 0.000 0.000 0.283 176 V C 0.073 176.466 176.094 0.497 0.000 1.023 176 V CA -0.442 62.122 62.300 0.440 0.000 0.857 176 V CB 1.170 33.166 31.823 0.287 0.000 0.985 176 V HN 0.697 nan 8.190 nan 0.000 0.443 177 I N 2.371 123.231 120.570 0.484 0.000 2.693 177 I HA 0.825 4.995 4.170 0.000 0.000 0.303 177 I C -0.458 175.973 176.117 0.523 0.000 1.025 177 I CA -0.991 60.593 61.300 0.473 0.000 1.086 177 I CB 1.987 40.202 38.000 0.358 0.000 1.268 177 I HN 0.611 nan 8.210 nan 0.000 0.440 178 R N 5.079 125.905 120.500 0.543 0.000 2.621 178 R HA 0.692 5.032 4.340 0.000 0.000 0.292 178 R C -1.747 174.792 176.300 0.399 0.000 0.969 178 R CA -0.660 55.722 56.100 0.470 0.000 0.887 178 R CB 2.000 32.556 30.300 0.427 0.000 1.180 178 R HN 0.812 nan 8.270 nan 0.000 0.450 179 I N 4.298 125.052 120.570 0.306 0.000 2.321 179 I HA 0.437 4.608 4.170 0.000 0.000 0.291 179 I C -0.107 176.071 176.117 0.101 0.000 0.998 179 I CA -0.527 60.915 61.300 0.237 0.000 1.227 179 I CB 1.497 39.686 38.000 0.316 0.000 1.368 179 I HN 0.462 nan 8.210 nan 0.000 0.466 180 R N 4.848 125.474 120.500 0.210 0.000 2.538 180 R HA 0.385 4.725 4.340 0.000 0.000 0.292 180 R C -0.795 175.602 176.300 0.161 0.000 1.008 180 R CA -0.904 55.270 56.100 0.122 0.000 0.896 180 R CB 1.759 32.130 30.300 0.118 0.000 1.187 180 R HN 0.467 nan 8.270 nan 0.000 0.440 181 Q N 0.725 120.553 119.800 0.046 0.000 2.457 181 Q HA -0.229 4.111 4.340 0.000 0.000 0.283 181 Q C 0.789 176.830 176.000 0.068 0.000 1.234 181 Q CA 1.419 57.255 55.803 0.056 0.000 0.877 181 Q CB -1.698 27.086 28.738 0.076 0.000 1.250 181 Q HN 1.226 nan 8.270 nan 0.000 0.481 182 G N -1.748 107.093 108.800 0.069 0.000 2.184 182 G HA2 -0.386 3.575 3.960 0.000 0.000 0.264 182 G HA3 -0.386 3.575 3.960 0.000 0.000 0.264 182 G C 0.027 174.949 174.900 0.037 0.000 0.975 182 G CA 0.285 45.433 45.100 0.079 0.000 0.642 182 G HN 0.551 nan 8.290 nan 0.000 0.536 183 N N -0.559 118.151 118.700 0.017 0.000 2.472 183 N HA 0.684 5.424 4.740 0.000 0.000 0.289 183 N C -0.109 175.262 175.510 -0.231 0.000 1.156 183 N CA -0.819 52.135 53.050 -0.159 0.000 0.940 183 N CB 1.412 39.708 38.487 -0.318 0.000 1.200 183 N HN 0.197 nan 8.380 nan 0.000 0.511 184 I N 1.866 122.246 120.570 -0.317 0.000 2.331 184 I HA 0.283 4.454 4.170 0.000 0.000 0.292 184 I C -0.992 174.880 176.117 -0.408 0.000 0.998 184 I CA -0.464 60.728 61.300 -0.181 0.000 1.267 184 I CB 0.364 38.343 38.000 -0.034 0.000 1.386 184 I HN 0.366 nan 8.210 nan 0.000 0.476 185 Y N 5.928 126.258 120.300 0.050 0.000 2.446 185 Y HA 0.643 5.193 4.550 0.000 0.000 0.345 185 Y C 0.213 176.061 175.900 -0.087 0.000 0.984 185 Y CA -0.925 57.122 58.100 -0.088 0.000 1.058 185 Y CB 1.824 40.173 38.460 -0.185 0.000 1.220 185 Y HN 0.403 nan 8.280 nan 0.000 0.455 186 I N -1.165 119.366 120.570 -0.064 0.000 3.237 186 I HA 0.766 4.936 4.170 0.000 0.000 0.308 186 I C -1.679 174.152 176.117 -0.476 0.000 1.093 186 I CA -1.267 60.015 61.300 -0.030 0.000 1.001 186 I CB 2.366 40.436 38.000 0.116 0.000 1.245 186 I HN 0.421 nan 8.210 nan 0.000 0.485 187 Y N -0.265 120.148 120.300 0.189 0.000 2.553 187 Y HA 0.572 5.122 4.550 0.000 0.000 0.347 187 Y C -2.573 173.419 175.900 0.154 0.000 1.019 187 Y CA -2.256 55.932 58.100 0.147 0.000 1.032 187 Y CB 1.663 40.221 38.460 0.163 0.000 1.284 187 Y HN 0.336 nan 8.280 nan 0.000 0.466 188 P HA -0.017 nan 4.420 nan 0.000 0.270 188 P C 0.659 178.093 177.300 0.223 0.000 1.227 188 P CA 0.135 63.346 63.100 0.185 0.000 0.788 188 P CB 0.749 32.535 31.700 0.143 0.000 0.926 189 E N 0.436 120.743 120.200 0.179 0.000 2.130 189 E HA -0.263 4.088 4.350 0.000 0.000 0.196 189 E C 0.843 177.568 176.600 0.209 0.000 0.998 189 E CA 1.272 57.803 56.400 0.217 0.000 0.806 189 E CB 0.058 29.827 29.700 0.115 0.000 0.738 189 E HN 0.226 nan 8.360 nan 0.000 0.459 190 Q N -0.576 119.309 119.800 0.142 0.000 2.204 190 Q HA 0.224 4.564 4.340 0.000 0.000 0.209 190 Q C -0.406 175.641 176.000 0.079 0.000 0.861 190 Q CA -0.074 55.790 55.803 0.101 0.000 0.971 190 Q CB 1.153 29.938 28.738 0.079 0.000 1.095 190 Q HN 0.101 nan 8.270 nan 0.000 0.486 191 V N 0.643 120.623 119.914 0.110 0.000 2.864 191 V HA 0.544 4.665 4.120 0.000 0.000 0.314 191 V C -0.115 176.029 176.094 0.083 0.000 1.073 191 V CA -0.941 61.421 62.300 0.103 0.000 0.956 191 V CB 1.533 33.458 31.823 0.171 0.000 1.023 191 V HN 0.531 nan 8.190 nan 0.000 0.435 192 Y N 3.117 123.276 120.300 -0.235 0.000 2.916 192 Y HA -0.360 4.190 4.550 0.000 0.000 0.465 192 Y C 0.799 176.367 175.900 -0.554 0.000 1.210 192 Y CA 1.135 58.946 58.100 -0.481 0.000 2.458 192 Y CB -1.289 36.800 38.460 -0.617 0.000 1.246 192 Y HN 0.519 nan 8.280 nan 0.000 0.635 193 F N 1.150 120.602 119.950 -0.830 0.000 2.780 193 F HA 0.039 4.566 4.527 0.000 0.000 0.299 193 F C 1.821 177.114 175.800 -0.845 0.000 1.146 193 F CA 1.006 58.374 58.000 -1.053 0.000 1.428 193 F CB -0.404 37.615 39.000 -1.635 0.000 1.115 193 F HN 0.281 nan 8.300 nan 0.000 0.583 194 N N -0.026 118.484 118.700 -0.316 0.000 2.289 194 N HA -0.153 4.587 4.740 0.000 0.000 0.184 194 N C 2.067 177.484 175.510 -0.156 0.000 1.016 194 N CA 1.465 54.366 53.050 -0.247 0.000 0.872 194 N CB -0.572 37.995 38.487 0.133 0.000 0.973 194 N HN 0.293 nan 8.380 nan 0.000 0.433 195 S N -1.125 114.496 115.700 -0.131 0.000 2.447 195 S HA -0.013 4.457 4.470 0.000 0.000 0.233 195 S C 1.811 176.354 174.600 -0.095 0.000 1.006 195 S CA 1.027 59.190 58.200 -0.062 0.000 0.957 195 S CB -0.372 62.794 63.200 -0.056 0.000 0.773 195 S HN 0.180 nan 8.310 nan 0.000 0.507 196 T N 2.149 116.577 114.554 -0.210 0.000 2.901 196 T HA 0.232 4.582 4.350 0.000 0.000 0.252 196 T C 1.597 176.237 174.700 -0.099 0.000 1.035 196 T CA 0.718 62.747 62.100 -0.117 0.000 1.142 196 T CB -0.421 68.399 68.868 -0.081 0.000 0.869 196 T HN 0.252 nan 8.240 nan 0.000 0.442 197 L N 0.476 121.520 121.223 -0.299 0.000 2.017 197 L HA -0.047 4.293 4.340 0.000 0.000 0.208 197 L C 1.878 178.625 176.870 -0.206 0.000 1.073 197 L CA 1.938 56.600 54.840 -0.297 0.000 0.745 197 L CB -0.611 41.055 42.059 -0.654 0.000 0.894 197 L HN 0.262 nan 8.230 nan 0.000 0.432 198 Y N -1.395 118.920 120.300 0.025 0.000 2.396 198 Y HA 0.323 4.873 4.550 0.000 0.000 0.292 198 Y C 2.414 178.338 175.900 0.040 0.000 1.128 198 Y CA 0.415 58.541 58.100 0.043 0.000 1.194 198 Y CB -1.293 37.196 38.460 0.049 0.000 1.124 198 Y HN 0.102 nan 8.280 nan 0.000 0.543 199 G N -0.514 108.386 108.800 0.167 0.000 2.430 199 G HA2 -0.117 3.843 3.960 0.000 0.000 0.216 199 G HA3 -0.117 3.843 3.960 0.000 0.000 0.216 199 G C 0.978 175.943 174.900 0.108 0.000 1.146 199 G CA 1.047 46.224 45.100 0.129 0.000 0.793 199 G HN 0.240 nan 8.290 nan 0.000 0.537 200 D N 0.036 120.490 120.400 0.089 0.000 2.566 200 D HA 0.108 4.749 4.640 0.000 0.000 0.253 200 D C 2.568 178.902 176.300 0.056 0.000 0.992 200 D CA 0.099 54.153 54.000 0.090 0.000 0.940 200 D CB -0.136 40.735 40.800 0.119 0.000 1.095 200 D HN 0.191 nan 8.370 nan 0.000 0.480 201 L N 0.032 121.281 121.223 0.043 0.000 2.291 201 L HA 0.125 4.465 4.340 0.000 0.000 0.214 201 L C 1.391 178.293 176.870 0.054 0.000 1.120 201 L CA 0.897 55.752 54.840 0.026 0.000 0.799 201 L CB -0.169 41.898 42.059 0.012 0.000 0.925 201 L HN 0.226 nan 8.230 nan 0.000 0.446 202 G N -0.014 108.842 108.800 0.093 0.000 2.132 202 G HA2 -0.250 3.710 3.960 0.000 0.000 0.234 202 G HA3 -0.250 3.710 3.960 0.000 0.000 0.234 202 G C -0.018 174.960 174.900 0.130 0.000 0.989 202 G CA -0.313 44.849 45.100 0.103 0.000 0.676 202 G HN 0.102 nan 8.290 nan 0.000 0.522 203 L N 0.281 121.618 121.223 0.190 0.000 2.464 203 L HA 0.449 4.790 4.340 0.000 0.000 0.264 203 L C 1.083 178.119 176.870 0.278 0.000 1.199 203 L CA 0.152 55.139 54.840 0.244 0.000 0.818 203 L CB 0.697 42.935 42.059 0.299 0.000 1.102 203 L HN 0.228 nan 8.230 nan 0.000 0.473 204 K N 1.903 122.393 120.400 0.150 0.000 2.258 204 K HA 0.554 4.874 4.320 0.000 0.000 0.284 204 K C -0.601 175.836 176.600 -0.273 0.000 1.051 204 K CA -0.619 55.659 56.287 -0.016 0.000 0.923 204 K CB 0.868 33.367 32.500 -0.001 0.000 1.046 204 K HN 0.694 nan 8.250 nan 0.000 0.474 205 A N 6.335 128.782 122.820 -0.622 0.000 2.450 205 A HA 0.299 4.620 4.320 0.000 0.000 0.255 205 A C -2.160 175.188 177.584 -0.394 0.000 1.096 205 A CA -1.276 50.117 52.037 -1.074 0.000 0.778 205 A CB -0.172 18.311 19.000 -0.860 0.000 1.031 205 A HN 0.626 nan 8.150 nan 0.000 0.494 206 P HA 0.076 nan 4.420 nan 0.000 0.272 206 P C 0.173 177.438 177.300 -0.059 0.000 1.230 206 P CA -0.244 62.813 63.100 -0.073 0.000 0.788 206 P CB 0.485 32.193 31.700 0.014 0.000 0.949 207 N N 0.468 119.153 118.700 -0.025 0.000 2.149 207 N HA -0.212 4.528 4.740 0.000 0.000 0.188 207 N C 1.337 176.849 175.510 0.003 0.000 1.019 207 N CA 1.173 54.215 53.050 -0.013 0.000 0.857 207 N CB -0.209 38.276 38.487 -0.003 0.000 0.997 207 N HN 0.521 nan 8.380 nan 0.000 0.426 208 E N 0.393 120.604 120.200 0.017 0.000 2.110 208 E HA -0.105 4.245 4.350 0.000 0.000 0.193 208 E C 1.968 178.594 176.600 0.043 0.000 0.988 208 E CA 0.614 57.034 56.400 0.032 0.000 0.804 208 E CB -0.165 29.562 29.700 0.046 0.000 0.745 208 E HN 0.138 nan 8.360 nan 0.000 0.458 209 V N 0.804 120.747 119.914 0.048 0.000 2.453 209 V HA -0.201 3.919 4.120 0.000 0.000 0.247 209 V C 1.908 178.030 176.094 0.046 0.000 1.048 209 V CA 1.543 63.889 62.300 0.077 0.000 1.049 209 V CB -0.270 31.620 31.823 0.112 0.000 0.672 209 V HN 0.201 nan 8.190 nan 0.000 0.457 210 K N 0.284 120.686 120.400 0.002 0.000 2.147 210 K HA -0.079 4.241 4.320 0.000 0.000 0.205 210 K C 2.128 178.740 176.600 0.020 0.000 1.049 210 K CA 1.385 57.673 56.287 0.003 0.000 0.936 210 K CB -0.270 32.218 32.500 -0.020 0.000 0.722 210 K HN 0.478 nan 8.250 nan 0.000 0.446 211 A N 1.385 124.218 122.820 0.020 0.000 2.067 211 A HA 0.170 4.491 4.320 0.000 0.000 0.217 211 A C 1.081 178.682 177.584 0.028 0.000 1.156 211 A CA 0.432 52.482 52.037 0.022 0.000 0.683 211 A CB -0.126 18.884 19.000 0.018 0.000 0.808 211 A HN 0.263 nan 8.150 nan 0.000 0.455 212 A N 0.091 122.934 122.820 0.037 0.000 2.477 212 A HA 0.379 4.699 4.320 0.000 0.000 0.246 212 A C 0.848 178.458 177.584 0.043 0.000 1.078 212 A CA 0.084 52.143 52.037 0.037 0.000 0.770 212 A CB 0.161 19.186 19.000 0.043 0.000 1.011 212 A HN 0.424 nan 8.150 nan 0.000 0.494 213 K N 0.720 121.141 120.400 0.034 0.000 2.354 213 K HA 0.422 4.742 4.320 0.000 0.000 0.194 213 K C 0.358 176.984 176.600 0.044 0.000 1.038 213 K CA 0.880 57.191 56.287 0.039 0.000 1.052 213 K CB 0.443 32.961 32.500 0.030 0.000 0.861 213 K HN 0.860 nan 8.250 nan 0.000 0.535 214 A N 0.579 123.419 122.820 0.033 0.000 2.467 214 A HA 0.171 4.492 4.320 0.000 0.000 0.301 214 A C -1.489 176.079 177.584 -0.026 0.000 1.126 214 A CA -0.741 51.314 52.037 0.030 0.000 0.632 214 A CB 0.531 19.538 19.000 0.012 0.000 1.331 214 A HN 0.101 nan 8.150 nan 0.000 0.482 215 Q N -0.048 119.707 119.800 -0.075 0.000 2.398 215 Q HA 0.166 4.506 4.340 0.000 0.000 0.329 215 Q C -0.560 175.344 176.000 -0.160 0.000 1.079 215 Q CA 1.162 56.764 55.803 -0.334 0.000 1.041 215 Q CB 0.185 28.733 28.738 -0.317 0.000 1.084 215 Q HN 0.561 nan 8.270 nan 0.000 0.386 216 E N 4.091 124.222 120.200 -0.114 0.000 2.263 216 E HA 0.311 4.661 4.350 0.000 0.000 0.268 216 E C -1.568 175.096 176.600 0.106 0.000 0.884 216 E CA -0.552 55.869 56.400 0.034 0.000 0.766 216 E CB 1.079 30.770 29.700 -0.016 0.000 1.196 216 E HN 0.666 nan 8.360 nan 0.000 0.416 217 L N 5.091 126.363 121.223 0.083 0.000 2.490 217 L HA 0.289 4.629 4.340 0.000 0.000 0.274 217 L C 0.257 177.067 176.870 -0.101 0.000 1.201 217 L CA 0.121 54.858 54.840 -0.172 0.000 0.869 217 L CB 0.089 42.054 42.059 -0.157 0.000 1.123 217 L HN 0.597 nan 8.230 nan 0.000 0.484 218 I N -0.561 119.935 120.570 -0.124 0.000 2.846 218 I HA 0.646 4.816 4.170 0.000 0.000 0.307 218 I C 0.016 176.103 176.117 -0.049 0.000 1.053 218 I CA -0.651 60.620 61.300 -0.047 0.000 1.050 218 I CB 2.197 40.202 38.000 0.008 0.000 1.239 218 I HN 0.542 nan 8.210 nan 0.000 0.439 219 S N 3.338 119.030 115.700 -0.014 0.000 2.672 219 S HA 0.351 4.821 4.470 0.000 0.000 0.276 219 S C 0.704 175.324 174.600 0.033 0.000 1.207 219 S CA -0.735 57.463 58.200 -0.002 0.000 1.002 219 S CB 1.813 65.013 63.200 0.001 0.000 0.998 219 S HN 0.848 nan 8.310 nan 0.000 0.542 220 L N 1.366 122.616 121.223 0.045 0.000 2.083 220 L HA -0.097 4.243 4.340 0.000 0.000 0.209 220 L C 2.658 179.571 176.870 0.072 0.000 1.083 220 L CA 2.244 57.136 54.840 0.088 0.000 0.752 220 L CB -1.205 40.913 42.059 0.097 0.000 0.899 220 L HN 0.951 nan 8.230 nan 0.000 0.433 221 E N -0.274 119.953 120.200 0.046 0.000 2.110 221 E HA -0.314 4.036 4.350 0.000 0.000 0.193 221 E C 2.008 178.626 176.600 0.031 0.000 0.988 221 E CA 1.494 57.914 56.400 0.034 0.000 0.804 221 E CB -0.473 29.241 29.700 0.023 0.000 0.745 221 E HN 0.399 nan 8.360 nan 0.000 0.458 222 K N 1.035 121.454 120.400 0.032 0.000 2.103 222 K HA -0.051 4.269 4.320 0.000 0.000 0.204 222 K C 2.168 178.793 176.600 0.041 0.000 1.052 222 K CA 0.645 56.950 56.287 0.031 0.000 0.945 222 K CB -0.561 31.956 32.500 0.027 0.000 0.722 222 K HN 0.198 nan 8.250 nan 0.000 0.443 223 L N 0.460 121.717 121.223 0.057 0.000 2.046 223 L HA -0.084 4.257 4.340 0.000 0.000 0.208 223 L C 2.214 179.106 176.870 0.035 0.000 1.077 223 L CA 2.176 57.057 54.840 0.069 0.000 0.747 223 L CB -1.149 40.980 42.059 0.116 0.000 0.896 223 L HN 0.307 nan 8.230 nan 0.000 0.432 224 S N -1.249 114.469 115.700 0.030 0.000 2.387 224 S HA -0.210 4.260 4.470 0.000 0.000 0.226 224 S C 2.046 176.646 174.600 -0.000 0.000 1.026 224 S CA 1.285 59.487 58.200 0.004 0.000 0.972 224 S CB -0.384 62.824 63.200 0.012 0.000 0.814 224 S HN 0.635 nan 8.310 nan 0.000 0.477 225 E N 0.182 120.389 120.200 0.011 0.000 2.072 225 E HA -0.123 4.227 4.350 0.000 0.000 0.191 225 E C 2.088 178.695 176.600 0.010 0.000 0.985 225 E CA 1.195 57.601 56.400 0.009 0.000 0.801 225 E CB -0.166 29.542 29.700 0.013 0.000 0.750 225 E HN 0.611 nan 8.360 nan 0.000 0.452 226 M N 0.271 119.883 119.600 0.020 0.000 2.117 226 M HA -0.151 4.329 4.480 0.000 0.000 0.262 226 M C 0.880 177.189 176.300 0.015 0.000 1.065 226 M CA 0.757 56.074 55.300 0.027 0.000 1.114 226 M CB -0.397 32.232 32.600 0.048 0.000 1.361 226 M HN -0.016 nan 8.290 nan 0.000 0.408 227 N N 0.748 119.445 118.700 -0.005 0.000 2.669 227 N HA -0.091 4.649 4.740 0.000 0.000 0.266 227 N C -2.623 172.869 175.510 -0.030 0.000 1.024 227 N CA 0.223 53.252 53.050 -0.035 0.000 0.766 227 N CB -0.681 37.783 38.487 -0.040 0.000 0.898 227 N HN 0.139 nan 8.380 nan 0.000 0.548 228 P HA 0.100 nan 4.420 nan 0.000 0.272 228 P C 0.595 177.870 177.300 -0.042 0.000 1.230 228 P CA -0.226 62.886 63.100 0.019 0.000 0.788 228 P CB 0.588 32.332 31.700 0.074 0.000 0.949 229 D N -0.608 119.774 120.400 -0.030 0.000 2.178 229 D HA -0.085 4.555 4.640 0.000 0.000 0.202 229 D C 0.225 176.271 176.300 -0.422 0.000 0.974 229 D CA 1.644 55.536 54.000 -0.179 0.000 0.841 229 D CB 0.054 40.775 40.800 -0.131 0.000 0.953 229 D HN 0.500 nan 8.370 nan 0.000 0.478 230 H N -0.688 118.400 119.070 0.030 0.000 2.759 230 H HA 0.463 5.019 4.556 0.000 0.000 0.354 230 H C -0.367 174.936 175.328 -0.041 0.000 1.074 230 H CA -0.453 55.571 56.048 -0.040 0.000 1.226 230 H CB 1.949 31.770 29.762 0.097 0.000 1.648 230 H HN -0.137 nan 8.280 nan 0.000 0.529 231 I N 3.565 124.043 120.570 -0.153 0.000 2.447 231 I HA 0.190 4.360 4.170 0.000 0.000 0.287 231 I C -0.738 175.315 176.117 -0.106 0.000 1.023 231 I CA -0.590 60.703 61.300 -0.010 0.000 1.083 231 I CB 1.330 39.318 38.000 -0.021 0.000 1.245 231 I HN 0.257 nan 8.210 nan 0.000 0.434 232 F N 5.779 125.874 119.950 0.242 0.000 2.411 232 F HA 0.450 4.977 4.527 0.000 0.000 0.350 232 F C 0.195 176.147 175.800 0.255 0.000 1.114 232 F CA -0.642 57.521 58.000 0.271 0.000 1.135 232 F CB 1.371 40.546 39.000 0.292 0.000 1.120 232 F HN 0.034 nan 8.300 nan 0.000 0.495 233 V N 4.210 124.349 119.914 0.374 0.000 2.448 233 V HA 0.377 4.497 4.120 0.000 0.000 0.295 233 V C -0.474 175.828 176.094 0.347 0.000 1.025 233 V CA -0.812 61.701 62.300 0.355 0.000 0.859 233 V CB 1.518 33.523 31.823 0.304 0.000 0.988 233 V HN 0.536 nan 8.190 nan 0.000 0.431 234 Q N 4.042 124.075 119.800 0.389 0.000 2.322 234 Q HA 0.557 4.897 4.340 0.000 0.000 0.265 234 Q C -1.353 174.876 176.000 0.382 0.000 0.985 234 Q CA -0.372 55.656 55.803 0.376 0.000 0.849 234 Q CB 2.789 31.799 28.738 0.453 0.000 1.274 234 Q HN 0.691 nan 8.270 nan 0.000 0.449 235 F N 1.348 121.403 119.950 0.176 0.000 2.617 235 F HA 0.327 4.854 4.527 0.000 0.000 0.325 235 F C -0.905 174.963 175.800 0.113 0.000 1.179 235 F CA -0.544 57.537 58.000 0.134 0.000 0.965 235 F CB 1.641 40.697 39.000 0.092 0.000 1.232 235 F HN 0.340 nan 8.300 nan 0.000 0.461 236 S N 4.541 120.142 115.700 -0.165 0.000 2.451 236 S HA 0.248 4.719 4.470 0.000 0.000 0.301 236 S C 0.719 175.182 174.600 -0.229 0.000 1.116 236 S CA -0.594 57.572 58.200 -0.058 0.000 1.093 236 S CB 0.878 64.060 63.200 -0.030 0.000 1.017 236 S HN 0.764 nan 8.310 nan 0.000 0.482 237 D N 2.958 123.397 120.400 0.066 0.000 2.182 237 D HA -0.106 4.534 4.640 0.000 0.000 0.201 237 D C 0.887 177.185 176.300 -0.003 0.000 0.986 237 D CA 1.203 55.267 54.000 0.106 0.000 0.847 237 D CB 0.046 40.955 40.800 0.182 0.000 0.942 237 D HN 0.663 nan 8.370 nan 0.000 0.467 238 D N 0.433 120.829 120.400 -0.007 0.000 2.309 238 D HA -0.099 4.541 4.640 0.000 0.000 0.212 238 D C 1.037 177.323 176.300 -0.025 0.000 0.968 238 D CA 0.663 54.662 54.000 -0.001 0.000 0.882 238 D CB 0.011 40.819 40.800 0.013 0.000 0.918 238 D HN 0.448 nan 8.370 nan 0.000 0.503 239 E N -0.379 119.765 120.200 -0.092 0.000 2.538 239 E HA 0.146 4.496 4.350 0.000 0.000 0.207 239 E C 0.406 176.919 176.600 -0.145 0.000 1.002 239 E CA -0.105 56.236 56.400 -0.098 0.000 0.952 239 E CB 0.527 30.166 29.700 -0.102 0.000 1.031 239 E HN 0.121 nan 8.360 nan 0.000 0.476 240 N N 0.003 118.605 118.700 -0.163 0.000 2.240 240 N HA 0.126 4.866 4.740 0.000 0.000 0.240 240 N C 1.044 176.556 175.510 0.003 0.000 1.277 240 N CA 0.209 53.188 53.050 -0.120 0.000 0.873 240 N CB 1.165 39.467 38.487 -0.309 0.000 1.222 240 N HN 0.015 nan 8.380 nan 0.000 0.507 241 A N 1.183 124.007 122.820 0.006 0.000 1.971 241 A HA -0.263 4.057 4.320 0.000 0.000 0.222 241 A C 1.868 179.477 177.584 0.041 0.000 1.182 241 A CA 2.688 54.745 52.037 0.033 0.000 0.649 241 A CB -0.882 18.132 19.000 0.025 0.000 0.818 241 A HN 0.477 nan 8.150 nan 0.000 0.458 242 D N -1.478 118.944 120.400 0.036 0.000 2.354 242 D HA 0.184 4.824 4.640 0.000 0.000 0.209 242 D C 1.030 177.358 176.300 0.047 0.000 1.015 242 D CA 0.715 54.737 54.000 0.036 0.000 0.867 242 D CB -0.032 40.785 40.800 0.028 0.000 0.933 242 D HN 0.308 nan 8.370 nan 0.000 0.520 243 K N 0.350 120.789 120.400 0.066 0.000 3.206 243 K HA 0.196 4.516 4.320 0.000 0.000 0.180 243 K C -2.218 174.472 176.600 0.150 0.000 1.088 243 K CA -0.962 55.377 56.287 0.087 0.000 0.872 243 K CB 1.912 34.463 32.500 0.085 0.000 0.976 243 K HN 0.207 nan 8.250 nan 0.000 0.564 244 P HA -0.073 nan 4.420 nan 0.000 0.226 244 P C 0.092 177.476 177.300 0.140 0.000 1.153 244 P CA 0.901 64.119 63.100 0.197 0.000 0.777 244 P CB 0.413 32.184 31.700 0.119 0.000 0.794 245 D N -0.623 119.817 120.400 0.068 0.000 2.340 245 D HA 0.180 4.820 4.640 0.000 0.000 0.217 245 D C 1.813 178.096 176.300 -0.027 0.000 1.081 245 D CA 0.091 54.084 54.000 -0.012 0.000 0.842 245 D CB -0.027 40.764 40.800 -0.015 0.000 0.934 245 D HN 0.060 nan 8.370 nan 0.000 0.511 246 A N 0.710 123.568 122.820 0.064 0.000 1.940 246 A HA -0.169 4.151 4.320 0.000 0.000 0.219 246 A C 2.044 179.597 177.584 -0.052 0.000 1.176 246 A CA 0.954 53.028 52.037 0.061 0.000 0.631 246 A CB -0.388 18.725 19.000 0.188 0.000 0.814 246 A HN 0.281 nan 8.150 nan 0.000 0.446 247 L N -0.576 120.547 121.223 -0.167 0.000 2.072 247 L HA -0.010 4.330 4.340 0.000 0.000 0.205 247 L C 2.191 178.845 176.870 -0.360 0.000 1.079 247 L CA 2.551 57.184 54.840 -0.345 0.000 0.752 247 L CB -0.523 41.146 42.059 -0.650 0.000 0.906 247 L HN 0.284 nan 8.230 nan 0.000 0.436 248 K N -0.028 120.196 120.400 -0.294 0.000 2.097 248 K HA -0.154 4.166 4.320 0.000 0.000 0.206 248 K C 1.703 178.184 176.600 -0.198 0.000 1.049 248 K CA 1.698 57.849 56.287 -0.227 0.000 0.933 248 K CB -0.442 31.960 32.500 -0.163 0.000 0.717 248 K HN 0.381 nan 8.250 nan 0.000 0.442 249 D N 0.031 120.334 120.400 -0.163 0.000 2.144 249 D HA -0.142 4.498 4.640 0.000 0.000 0.200 249 D C 1.725 177.918 176.300 -0.177 0.000 0.978 249 D CA 0.786 54.709 54.000 -0.127 0.000 0.833 249 D CB -0.170 40.582 40.800 -0.080 0.000 0.961 249 D HN 0.158 nan 8.370 nan 0.000 0.470 250 L N 1.403 122.461 121.223 -0.276 0.000 2.027 250 L HA -0.114 4.226 4.340 0.000 0.000 0.206 250 L C 1.800 178.270 176.870 -0.666 0.000 1.074 250 L CA 1.782 56.371 54.840 -0.418 0.000 0.745 250 L CB -0.577 41.157 42.059 -0.541 0.000 0.898 250 L HN -0.071 nan 8.230 nan 0.000 0.433 251 E N -0.566 119.173 120.200 -0.768 0.000 2.204 251 E HA -0.227 4.123 4.350 0.000 0.000 0.195 251 E C 1.892 178.396 176.600 -0.160 0.000 0.990 251 E CA 1.106 57.076 56.400 -0.716 0.000 0.821 251 E CB -0.048 29.422 29.700 -0.385 0.000 0.750 251 E HN 0.498 nan 8.360 nan 0.000 0.477 252 K N 0.614 120.936 120.400 -0.130 0.000 2.418 252 K HA 0.020 4.340 4.320 0.000 0.000 0.195 252 K C 0.671 177.283 176.600 0.019 0.000 1.035 252 K CA -0.140 56.131 56.287 -0.027 0.000 1.003 252 K CB 0.131 32.605 32.500 -0.044 0.000 0.793 252 K HN -0.015 nan 8.250 nan 0.000 0.494 253 N N 1.605 120.318 118.700 0.021 0.000 2.475 253 N HA 0.004 4.745 4.740 0.000 0.000 0.267 253 N C -2.128 173.456 175.510 0.122 0.000 1.169 253 N CA -1.406 51.682 53.050 0.064 0.000 0.947 253 N CB 1.284 39.809 38.487 0.064 0.000 1.061 253 N HN -0.173 nan 8.380 nan 0.000 0.466 254 P HA -0.125 nan 4.420 nan 0.000 0.217 254 P C 1.413 178.760 177.300 0.078 0.000 1.148 254 P CA 0.805 63.946 63.100 0.068 0.000 0.828 254 P CB 0.332 32.056 31.700 0.039 0.000 0.783 255 I N -1.768 118.857 120.570 0.091 0.000 2.353 255 I HA -0.182 3.989 4.170 0.000 0.000 0.248 255 I C 2.306 178.495 176.117 0.120 0.000 1.119 255 I CA 1.009 62.358 61.300 0.082 0.000 1.417 255 I CB -1.743 36.301 38.000 0.075 0.000 1.078 255 I HN 0.200 nan 8.210 nan 0.000 0.421 256 W N 3.094 124.383 121.300 -0.017 0.000 2.355 256 W HA -0.232 4.428 4.660 0.000 0.000 0.309 256 W C 2.190 178.690 176.519 -0.032 0.000 1.206 256 W CA 1.395 58.727 57.345 -0.022 0.000 1.284 256 W CB -0.191 29.256 29.460 -0.020 0.000 1.145 256 W HN 0.149 nan 8.180 nan 0.000 0.502 257 K N 0.414 120.909 120.400 0.158 0.000 2.211 257 K HA -0.166 4.154 4.320 0.000 0.000 0.204 257 K C 2.117 178.667 176.600 -0.084 0.000 1.047 257 K CA 1.867 58.170 56.287 0.026 0.000 0.935 257 K CB -0.386 32.163 32.500 0.081 0.000 0.728 257 K HN 0.130 nan 8.250 nan 0.000 0.452 258 S N 0.538 116.197 115.700 -0.068 0.000 2.562 258 S HA 0.047 4.517 4.470 0.000 0.000 0.221 258 S C 0.792 175.312 174.600 -0.134 0.000 0.975 258 S CA -0.213 57.938 58.200 -0.081 0.000 0.918 258 S CB -0.297 62.879 63.200 -0.041 0.000 0.772 258 S HN 0.093 nan 8.310 nan 0.000 0.531 259 L N 2.268 123.360 121.223 -0.219 0.000 2.490 259 L HA 0.172 4.513 4.340 0.000 0.000 0.274 259 L C 1.872 178.587 176.870 -0.258 0.000 1.201 259 L CA -0.221 54.459 54.840 -0.267 0.000 0.869 259 L CB 0.478 42.261 42.059 -0.460 0.000 1.123 259 L HN 0.235 nan 8.230 nan 0.000 0.484 260 K N 2.751 123.032 120.400 -0.200 0.000 2.063 260 K HA -0.232 4.088 4.320 0.000 0.000 0.208 260 K C 1.814 178.268 176.600 -0.244 0.000 1.048 260 K CA 1.714 57.890 56.287 -0.185 0.000 0.928 260 K CB -0.013 32.407 32.500 -0.133 0.000 0.713 260 K HN 0.832 nan 8.250 nan 0.000 0.442 261 A N 0.672 123.327 122.820 -0.275 0.000 1.940 261 A HA -0.119 4.201 4.320 0.000 0.000 0.219 261 A C 2.228 179.590 177.584 -0.370 0.000 1.176 261 A CA 1.745 53.596 52.037 -0.309 0.000 0.631 261 A CB -0.571 18.236 19.000 -0.322 0.000 0.814 261 A HN 0.197 nan 8.150 nan 0.000 0.446 262 V N 0.094 119.743 119.914 -0.442 0.000 2.307 262 V HA -0.252 3.868 4.120 0.000 0.000 0.245 262 V C 2.380 178.309 176.094 -0.275 0.000 1.045 262 V CA 2.264 64.319 62.300 -0.409 0.000 1.024 262 V CB -0.690 30.787 31.823 -0.577 0.000 0.651 262 V HN 0.541 nan 8.190 nan 0.000 0.449 263 K N -0.105 120.142 120.400 -0.255 0.000 2.147 263 K HA -0.140 4.180 4.320 0.000 0.000 0.205 263 K C 1.764 178.224 176.600 -0.234 0.000 1.049 263 K CA 1.131 57.298 56.287 -0.199 0.000 0.936 263 K CB -0.085 32.315 32.500 -0.168 0.000 0.722 263 K HN 0.427 nan 8.250 nan 0.000 0.446 264 E N 0.692 120.690 120.200 -0.337 0.000 2.463 264 E HA -0.029 4.321 4.350 0.000 0.000 0.193 264 E C -0.655 175.566 176.600 -0.632 0.000 1.041 264 E CA 0.203 56.290 56.400 -0.521 0.000 0.879 264 E CB 0.282 29.556 29.700 -0.710 0.000 0.997 264 E HN 0.178 nan 8.360 nan 0.000 0.478 265 D N 0.683 120.863 120.400 -0.367 0.000 2.723 265 D HA -0.196 4.444 4.640 0.000 0.000 0.236 265 D C -0.246 175.981 176.300 -0.123 0.000 1.138 265 D CA 0.777 54.651 54.000 -0.210 0.000 0.676 265 D CB -2.014 38.718 40.800 -0.113 0.000 1.069 265 D HN 0.554 nan 8.370 nan 0.000 0.430 266 H N -1.328 117.573 119.070 -0.281 0.000 2.467 266 H HA 0.363 4.919 4.556 0.000 0.000 0.275 266 H C 0.008 174.713 175.328 -1.038 0.000 1.131 266 H CA -0.467 55.301 56.048 -0.466 0.000 0.989 266 H CB 0.875 30.428 29.762 -0.348 0.000 1.696 266 H HN -0.094 nan 8.280 nan 0.000 0.574 267 V N 1.811 121.279 119.914 -0.744 0.000 2.398 267 V HA 0.155 4.275 4.120 0.000 0.000 0.286 267 V C -0.899 174.797 176.094 -0.664 0.000 1.026 267 V CA -0.698 61.191 62.300 -0.684 0.000 0.868 267 V CB 0.728 32.408 31.823 -0.238 0.000 0.982 267 V HN 0.293 nan 8.190 nan 0.000 0.443 268 Y N 3.629 123.856 120.300 -0.121 0.000 2.447 268 Y HA 0.560 5.111 4.550 0.000 0.000 0.325 268 Y C -0.082 175.833 175.900 0.025 0.000 0.976 268 Y CA -1.153 56.880 58.100 -0.112 0.000 1.280 268 Y CB 1.205 39.478 38.460 -0.311 0.000 1.104 268 Y HN 0.332 nan 8.280 nan 0.000 0.486 269 V N 3.614 123.626 119.914 0.163 0.000 2.432 269 V HA 0.175 4.295 4.120 0.000 0.000 0.275 269 V C 0.094 176.286 176.094 0.162 0.000 1.043 269 V CA -0.942 61.458 62.300 0.167 0.000 0.925 269 V CB 0.822 32.715 31.823 0.116 0.000 0.985 269 V HN 0.880 nan 8.190 nan 0.000 0.466 270 N N 2.832 121.644 118.700 0.188 0.000 2.725 270 N HA -0.189 4.551 4.740 0.000 0.000 0.251 270 N C 1.527 177.100 175.510 0.106 0.000 1.031 270 N CA 1.091 54.235 53.050 0.157 0.000 0.720 270 N CB -0.978 37.600 38.487 0.153 0.000 0.930 270 N HN 1.028 nan 8.380 nan 0.000 0.543 271 S N -2.692 113.071 115.700 0.105 0.000 2.419 271 S HA 0.027 4.497 4.470 0.000 0.000 0.233 271 S C 0.850 175.421 174.600 -0.049 0.000 1.016 271 S CA 0.847 59.063 58.200 0.027 0.000 0.974 271 S CB 0.486 63.716 63.200 0.051 0.000 0.786 271 S HN 0.156 nan 8.310 nan 0.000 0.492 272 V N 1.841 121.732 119.914 -0.038 0.000 2.914 272 V HA 0.372 4.492 4.120 0.000 0.000 0.314 272 V C -0.316 175.846 176.094 0.114 0.000 1.084 272 V CA -1.218 61.072 62.300 -0.017 0.000 0.963 272 V CB 1.751 33.530 31.823 -0.073 0.000 1.025 272 V HN 0.289 nan 8.190 nan 0.000 0.432 273 D N 4.791 125.301 120.400 0.183 0.000 2.586 273 D HA -0.006 4.634 4.640 0.000 0.000 0.234 273 D C -1.409 175.021 176.300 0.216 0.000 1.132 273 D CA -0.765 53.353 54.000 0.197 0.000 0.860 273 D CB 1.766 42.710 40.800 0.240 0.000 1.159 273 D HN 0.301 nan 8.370 nan 0.000 0.490 274 P HA -0.076 nan 4.420 nan 0.000 0.230 274 P C 1.460 178.873 177.300 0.189 0.000 1.158 274 P CA 0.498 63.726 63.100 0.213 0.000 0.769 274 P CB 0.289 32.105 31.700 0.193 0.000 0.807 275 L N -1.040 120.250 121.223 0.112 0.000 2.591 275 L HA 0.183 4.524 4.340 0.000 0.000 0.228 275 L C 1.258 178.186 176.870 0.098 0.000 1.133 275 L CA -0.419 54.455 54.840 0.057 0.000 0.880 275 L CB -0.487 41.523 42.059 -0.081 0.000 1.033 275 L HN -0.122 nan 8.230 nan 0.000 0.450 276 A N -0.099 122.844 122.820 0.206 0.000 2.531 276 A HA -0.026 4.294 4.320 0.000 0.000 0.236 276 A C 1.169 178.866 177.584 0.189 0.000 1.062 276 A CA -0.093 52.109 52.037 0.277 0.000 0.760 276 A CB 0.386 19.708 19.000 0.537 0.000 0.995 276 A HN 0.235 nan 8.150 nan 0.000 0.501 277 Q N 1.316 121.184 119.800 0.112 0.000 2.167 277 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 277 Q C 1.755 177.662 176.000 -0.155 0.000 0.970 277 Q CA 1.833 57.659 55.803 0.038 0.000 0.855 277 Q CB -0.146 28.629 28.738 0.061 0.000 0.911 277 Q HN 1.638 nan 8.270 nan 0.000 0.438 278 G N -1.173 107.299 108.800 -0.547 0.000 2.397 278 G HA2 -0.238 3.722 3.960 0.000 0.000 0.211 278 G HA3 -0.238 3.722 3.960 0.000 0.000 0.211 278 G C 0.882 175.259 174.900 -0.871 0.000 1.077 278 G CA 0.257 44.456 45.100 -1.502 0.000 0.649 278 G HN 0.545 nan 8.290 nan 0.000 0.511 279 G N 0.640 109.196 108.800 -0.407 0.000 3.159 279 G HA2 0.477 4.437 3.960 0.000 0.000 0.232 279 G HA3 0.477 4.437 3.960 0.000 0.000 0.232 279 G C 0.794 175.592 174.900 -0.170 0.000 1.116 279 G CA 1.642 46.581 45.100 -0.269 0.000 0.767 279 G HN 1.459 nan 8.290 nan 0.000 0.547 280 T N -2.479 112.008 114.554 -0.111 0.000 2.816 280 T HA 0.561 4.912 4.350 0.000 0.000 0.282 280 T C 1.861 176.504 174.700 -0.095 0.000 0.993 280 T CA 0.358 62.461 62.100 0.004 0.000 0.994 280 T CB 1.708 70.634 68.868 0.096 0.000 1.025 280 T HN 0.174 nan 8.240 nan 0.000 0.529 281 A N 0.250 123.103 122.820 0.054 0.000 1.892 281 A HA -0.087 4.233 4.320 0.000 0.000 0.218 281 A C 1.990 179.527 177.584 -0.079 0.000 1.188 281 A CA 1.863 53.862 52.037 -0.064 0.000 0.631 281 A CB -1.620 17.556 19.000 0.294 0.000 0.822 281 A HN 1.034 nan 8.150 nan 0.000 0.447 282 W N 0.909 122.164 121.300 -0.076 0.000 2.379 282 W HA -0.142 4.519 4.660 0.000 0.000 0.307 282 W C 2.527 179.013 176.519 -0.054 0.000 1.200 282 W CA 2.055 59.373 57.345 -0.045 0.000 1.297 282 W CB -0.349 29.110 29.460 -0.002 0.000 1.140 282 W HN 0.275 nan 8.180 nan 0.000 0.507 283 S N 0.451 116.263 115.700 0.186 0.000 2.370 283 S HA -0.222 4.248 4.470 0.000 0.000 0.226 283 S C 1.675 176.240 174.600 -0.060 0.000 1.033 283 S CA 1.811 60.044 58.200 0.055 0.000 1.011 283 S CB -0.377 62.821 63.200 -0.004 0.000 0.852 283 S HN 0.290 nan 8.310 nan 0.000 0.457 284 K N 0.529 120.786 120.400 -0.239 0.000 2.057 284 K HA -0.011 4.309 4.320 0.000 0.000 0.206 284 K C 2.045 178.560 176.600 -0.141 0.000 1.050 284 K CA 1.033 57.142 56.287 -0.297 0.000 0.935 284 K CB -0.336 31.653 32.500 -0.853 0.000 0.715 284 K HN 0.145 nan 8.250 nan 0.000 0.439 285 V N 1.642 121.406 119.914 -0.250 0.000 2.295 285 V HA -0.238 3.882 4.120 0.000 0.000 0.246 285 V C 2.317 178.299 176.094 -0.186 0.000 1.049 285 V CA 1.620 63.853 62.300 -0.112 0.000 1.024 285 V CB -0.376 31.353 31.823 -0.157 0.000 0.648 285 V HN 0.274 nan 8.190 nan 0.000 0.447 286 R N -1.016 119.269 120.500 -0.359 0.000 2.075 286 R HA -0.081 4.259 4.340 0.000 0.000 0.232 286 R C 2.133 178.288 176.300 -0.241 0.000 1.126 286 R CA 1.443 57.310 56.100 -0.388 0.000 0.963 286 R CB -1.044 28.862 30.300 -0.657 0.000 0.858 286 R HN 0.545 nan 8.270 nan 0.000 0.435 287 F N 1.474 121.266 119.950 -0.264 0.000 2.186 287 F HA -0.165 4.362 4.527 0.000 0.000 0.299 287 F C 2.101 177.736 175.800 -0.275 0.000 1.090 287 F CA 0.876 58.681 58.000 -0.324 0.000 1.307 287 F CB -0.238 38.605 39.000 -0.262 0.000 1.019 287 F HN -0.068 nan 8.300 nan 0.000 0.489 288 L N 1.628 122.795 121.223 -0.094 0.000 2.046 288 L HA -0.117 4.223 4.340 0.000 0.000 0.208 288 L C 2.564 179.280 176.870 -0.257 0.000 1.077 288 L CA 2.832 57.582 54.840 -0.149 0.000 0.747 288 L CB -1.503 40.533 42.059 -0.038 0.000 0.896 288 L HN 0.148 nan 8.230 nan 0.000 0.432 289 K N -0.404 119.857 120.400 -0.232 0.000 2.026 289 K HA -0.020 4.301 4.320 0.000 0.000 0.208 289 K C 2.191 178.622 176.600 -0.281 0.000 1.048 289 K CA 1.786 57.939 56.287 -0.224 0.000 0.929 289 K CB -1.668 30.717 32.500 -0.192 0.000 0.713 289 K HN 0.656 nan 8.250 nan 0.000 0.439 290 A N 1.007 123.605 122.820 -0.370 0.000 1.877 290 A HA 0.250 4.570 4.320 0.000 0.000 0.216 290 A C 2.810 180.121 177.584 -0.455 0.000 1.186 290 A CA 2.262 54.057 52.037 -0.403 0.000 0.620 290 A CB -0.932 17.792 19.000 -0.460 0.000 0.822 290 A HN 0.944 nan 8.150 nan 0.000 0.443 291 A N -0.160 122.270 122.820 -0.651 0.000 1.902 291 A HA 0.160 4.481 4.320 0.000 0.000 0.217 291 A C 2.510 179.891 177.584 -0.338 0.000 1.181 291 A CA 2.115 53.838 52.037 -0.525 0.000 0.623 291 A CB -1.075 17.526 19.000 -0.665 0.000 0.818 291 A HN 1.096 nan 8.150 nan 0.000 0.443 292 A N -0.601 122.039 122.820 -0.301 0.000 1.873 292 A HA -0.076 4.245 4.320 0.000 0.000 0.218 292 A C 2.201 179.656 177.584 -0.215 0.000 1.193 292 A CA 2.894 54.798 52.037 -0.222 0.000 0.629 292 A CB -1.246 17.638 19.000 -0.193 0.000 0.826 292 A HN 0.810 nan 8.150 nan 0.000 0.447 293 E N -0.168 119.891 120.200 -0.236 0.000 2.110 293 E HA -0.196 4.154 4.350 0.000 0.000 0.193 293 E C 1.961 178.409 176.600 -0.254 0.000 0.988 293 E CA 1.723 57.995 56.400 -0.213 0.000 0.804 293 E CB -0.458 29.120 29.700 -0.203 0.000 0.745 293 E HN 0.555 nan 8.360 nan 0.000 0.458 294 K N -0.641 119.534 120.400 -0.374 0.000 2.166 294 K HA 0.251 4.572 4.320 0.000 0.000 0.201 294 K C 2.060 178.435 176.600 -0.375 0.000 1.052 294 K CA 0.685 56.664 56.287 -0.513 0.000 0.969 294 K CB 0.271 32.101 32.500 -1.117 0.000 0.761 294 K HN 0.426 nan 8.250 nan 0.000 0.459 295 L N 1.500 122.527 121.223 -0.327 0.000 2.616 295 L HA 0.085 4.425 4.340 0.000 0.000 0.229 295 L C 0.716 177.482 176.870 -0.173 0.000 1.110 295 L CA -0.095 54.567 54.840 -0.297 0.000 0.884 295 L CB -0.152 41.737 42.059 -0.283 0.000 1.115 295 L HN 0.046 nan 8.230 nan 0.000 0.481 296 T N -3.607 110.858 114.554 -0.148 0.000 2.868 296 T HA 0.021 4.371 4.350 0.000 0.000 0.292 296 T C 0.807 175.467 174.700 -0.068 0.000 1.028 296 T CA -0.421 61.620 62.100 -0.099 0.000 1.059 296 T CB 1.798 70.607 68.868 -0.098 0.000 0.991 296 T HN 0.072 nan 8.240 nan 0.000 0.531 297 Q N 0.657 120.430 119.800 -0.045 0.000 2.135 297 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 297 Q C 1.772 177.763 176.000 -0.015 0.000 0.981 297 Q CA 1.588 57.378 55.803 -0.023 0.000 0.856 297 Q CB -0.186 28.543 28.738 -0.016 0.000 0.902 297 Q HN 0.674 nan 8.270 nan 0.000 0.425 298 N N 0.383 119.069 118.700 -0.024 0.000 2.272 298 N HA -0.118 4.622 4.740 0.000 0.000 0.185 298 N C -0.186 175.317 175.510 -0.011 0.000 1.014 298 N CA 1.055 54.094 53.050 -0.018 0.000 0.870 298 N CB 0.028 38.500 38.487 -0.026 0.000 0.975 298 N HN 0.104 nan 8.380 nan 0.000 0.433 299 K N 0.000 120.386 120.400 -0.023 0.000 2.780 299 K HA 0.000 4.320 4.320 0.000 0.000 0.191 299 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 299 K CB 0.000 32.528 32.500 0.047 0.000 1.064 299 K HN 0.000 nan 8.250 nan 0.000 0.543