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 3bcz_1_D DATA FIRST_RESID 5 DATA SEQUENCE VVCREASHAG SWYTASGPQL NAQLEGWLSQ VQSTKRPARA IIAPHAGYTY DATA SEQUENCE CGSCAAHAYK QVDPSITRRI FILGPSHHVP LSRCALSSVD IYRTPLYDLR DATA SEQUENCE IDQKIYGELW KTGXFERXSL QTDEDEHSIE XHLPYTAKAX ESHKDEFTII DATA SEQUENCE PVLVGALSES KEQEFGKLFS KYLADPSNLF VVSSDFCHWG QRFRYSYYDE DATA SEQUENCE SQGEIYRSIE HLDKXGXSII EQLDPVSFSN YLKKYHNTIC GRHPIGVLLN DATA SEQUENCE AITELQKNGX NXSFSFLNYA QSSQCRNWQD SSVSYAAGAL TVH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.088 176.094 -0.009 0.000 1.182 5 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 5 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 6 V N 1.012 120.920 119.914 -0.009 0.000 3.565 6 V HA 0.104 4.228 4.120 0.005 0.000 0.260 6 V C 0.526 176.622 176.094 0.002 0.000 1.231 6 V CA 0.751 63.045 62.300 -0.009 0.000 1.100 6 V CB 0.862 32.676 31.823 -0.015 0.000 0.807 6 V HN 0.865 nan 8.190 nan 0.000 0.454 7 C N 0.886 120.188 119.300 0.003 0.000 2.379 7 C HA 0.510 4.973 4.460 0.005 0.000 0.323 7 C C 0.490 175.475 174.990 -0.009 0.000 1.262 7 C CA -1.154 57.870 59.018 0.009 0.000 1.581 7 C CB 1.149 28.889 27.740 -0.000 0.000 2.221 7 C HN 0.429 nan 8.230 nan 0.000 0.497 8 R N 2.625 123.113 120.500 -0.021 0.000 2.248 8 R HA 0.188 4.531 4.340 0.005 0.000 0.328 8 R C 0.009 176.231 176.300 -0.130 0.000 1.067 8 R CA -0.067 55.952 56.100 -0.135 0.000 0.924 8 R CB 0.443 30.503 30.300 -0.400 0.000 1.013 8 R HN 0.698 nan 8.270 nan 0.000 0.454 9 E N 2.474 122.612 120.200 -0.103 0.000 2.404 9 E HA 0.024 4.378 4.350 0.005 0.000 0.261 9 E C -0.340 176.207 176.600 -0.089 0.000 1.074 9 E CA 0.016 56.368 56.400 -0.079 0.000 0.917 9 E CB 0.950 30.607 29.700 -0.072 0.000 0.965 9 E HN 0.657 nan 8.360 nan 0.000 0.433 10 A N 2.203 124.997 122.820 -0.043 0.000 2.981 10 A HA 0.068 4.391 4.320 0.005 0.000 0.280 10 A C 1.286 178.844 177.584 -0.044 0.000 1.743 10 A CA 0.089 52.132 52.037 0.009 0.000 1.430 10 A CB -0.763 18.295 19.000 0.098 0.000 1.085 10 A HN 0.512 nan 8.150 nan 0.000 0.597 11 S N 0.617 116.256 115.700 -0.101 0.000 2.474 11 S HA -0.125 4.348 4.470 0.005 0.000 0.235 11 S C 1.045 175.371 174.600 -0.458 0.000 0.997 11 S CA 1.219 59.260 58.200 -0.265 0.000 0.949 11 S CB -0.448 62.560 63.200 -0.319 0.000 0.766 11 S HN 0.802 nan 8.310 nan 0.000 0.517 12 H N 0.951 119.945 119.070 -0.126 0.000 2.594 12 H HA 0.524 5.083 4.556 0.005 0.000 0.279 12 H C 0.817 175.904 175.328 -0.402 0.000 1.042 12 H CA 0.124 56.074 56.048 -0.165 0.000 1.177 12 H CB -0.031 29.545 29.762 -0.310 0.000 1.524 12 H HN 0.485 nan 8.280 nan 0.000 0.537 13 A N 0.654 123.184 122.820 -0.483 0.000 2.477 13 A HA 0.418 4.741 4.320 0.005 0.000 0.246 13 A C 1.529 178.860 177.584 -0.421 0.000 1.078 13 A CA 0.862 52.402 52.037 -0.828 0.000 0.770 13 A CB -0.097 18.696 19.000 -0.346 0.000 1.011 13 A HN 0.559 nan 8.150 nan 0.000 0.494 14 G N 0.891 109.460 108.800 -0.386 0.000 2.317 14 G HA2 -0.302 3.661 3.960 0.005 0.000 0.227 14 G HA3 -0.302 3.661 3.960 0.005 0.000 0.227 14 G C 1.361 176.193 174.900 -0.113 0.000 1.042 14 G CA 1.169 46.166 45.100 -0.172 0.000 0.623 14 G HN 1.920 nan 8.290 nan 0.000 0.509 15 S N -1.576 114.077 115.700 -0.078 0.000 2.506 15 S HA 0.217 4.691 4.470 0.005 0.000 0.230 15 S C 1.663 176.238 174.600 -0.042 0.000 1.066 15 S CA 1.081 59.274 58.200 -0.011 0.000 0.940 15 S CB -0.232 63.027 63.200 0.099 0.000 0.818 15 S HN 0.504 nan 8.310 nan 0.000 0.518 16 W N 2.264 123.482 121.300 -0.137 0.000 2.942 16 W HA 0.417 5.081 4.660 0.006 0.000 0.263 16 W C 0.166 176.686 176.519 0.001 0.000 1.296 16 W CA -0.425 56.902 57.345 -0.030 0.000 1.504 16 W CB 0.118 29.604 29.460 0.043 0.000 1.096 16 W HN 0.496 nan 8.180 nan 0.000 0.639 17 Y N -5.011 115.318 120.300 0.048 0.000 2.702 17 Y HA 0.486 5.039 4.550 0.005 0.000 0.336 17 Y C -0.139 175.766 175.900 0.008 0.000 1.203 17 Y CA -2.165 55.900 58.100 -0.059 0.000 1.072 17 Y CB -0.040 38.155 38.460 -0.442 0.000 1.327 17 Y HN -0.444 nan 8.280 nan 0.000 0.456 18 T N 1.805 116.490 114.554 0.219 0.000 2.867 18 T HA 0.343 4.696 4.350 0.005 0.000 0.297 18 T C 1.171 175.927 174.700 0.093 0.000 0.989 18 T CA 0.665 62.830 62.100 0.108 0.000 1.159 18 T CB 1.056 69.990 68.868 0.110 0.000 0.928 18 T HN 0.885 nan 8.240 nan 0.000 0.538 19 A N 3.517 126.330 122.820 -0.012 0.000 2.014 19 A HA 0.093 4.417 4.320 0.005 0.000 0.218 19 A C 1.683 179.284 177.584 0.028 0.000 1.163 19 A CA 0.409 52.436 52.037 -0.016 0.000 0.652 19 A CB -0.118 18.846 19.000 -0.060 0.000 0.808 19 A HN 0.681 nan 8.150 nan 0.000 0.449 20 S N 0.354 116.068 115.700 0.023 0.000 2.457 20 S HA 0.346 4.819 4.470 0.005 0.000 0.294 20 S C 1.450 176.069 174.600 0.033 0.000 1.201 20 S CA 0.074 58.286 58.200 0.020 0.000 1.112 20 S CB 0.478 63.681 63.200 0.006 0.000 1.018 20 S HN 0.511 nan 8.310 nan 0.000 0.511 21 G N 6.842 115.664 108.800 0.036 0.000 2.514 21 G HA2 -0.146 3.817 3.960 0.005 0.000 0.217 21 G HA3 -0.146 3.817 3.960 0.005 0.000 0.217 21 G C -0.974 173.940 174.900 0.023 0.000 1.198 21 G CA 0.849 45.974 45.100 0.041 0.000 0.780 21 G HN 0.642 nan 8.290 nan 0.000 0.565 22 P HA -0.097 nan 4.420 nan 0.000 0.216 22 P C 1.932 179.220 177.300 -0.022 0.000 1.150 22 P CA 1.374 64.473 63.100 -0.002 0.000 0.843 22 P CB -0.036 31.662 31.700 -0.003 0.000 0.787 23 Q N -1.298 118.490 119.800 -0.020 0.000 2.079 23 Q HA -0.132 4.211 4.340 0.005 0.000 0.200 23 Q C 2.075 178.040 176.000 -0.059 0.000 0.974 23 Q CA 0.935 56.714 55.803 -0.039 0.000 0.840 23 Q CB -0.759 27.963 28.738 -0.026 0.000 0.898 23 Q HN 0.143 nan 8.270 nan 0.000 0.430 24 L N 1.220 122.432 121.223 -0.018 0.000 2.046 24 L HA -0.198 4.145 4.340 0.005 0.000 0.208 24 L C 1.858 178.679 176.870 -0.082 0.000 1.077 24 L CA 1.959 56.794 54.840 -0.007 0.000 0.747 24 L CB -0.685 41.423 42.059 0.083 0.000 0.896 24 L HN 0.181 nan 8.230 nan 0.000 0.432 25 N N -0.208 118.456 118.700 -0.060 0.000 2.036 25 N HA -0.218 4.526 4.740 0.005 0.000 0.195 25 N C 1.818 177.255 175.510 -0.120 0.000 1.037 25 N CA 2.013 55.020 53.050 -0.071 0.000 0.855 25 N CB -0.338 38.135 38.487 -0.023 0.000 1.033 25 N HN 0.476 nan 8.380 nan 0.000 0.423 26 A N -0.072 122.674 122.820 -0.124 0.000 1.930 26 A HA -0.175 4.148 4.320 0.005 0.000 0.217 26 A C 2.185 179.608 177.584 -0.269 0.000 1.175 26 A CA 1.539 53.483 52.037 -0.155 0.000 0.627 26 A CB -0.830 18.095 19.000 -0.124 0.000 0.815 26 A HN 0.577 nan 8.150 nan 0.000 0.443 27 Q N -0.446 119.140 119.800 -0.357 0.000 2.050 27 Q HA -0.115 4.229 4.340 0.005 0.000 0.202 27 Q C 1.995 177.461 176.000 -0.890 0.000 0.980 27 Q CA 1.550 56.943 55.803 -0.684 0.000 0.840 27 Q CB -0.212 28.158 28.738 -0.614 0.000 0.898 27 Q HN 0.698 nan 8.270 nan 0.000 0.424 28 L N 0.143 121.051 121.223 -0.525 0.000 2.056 28 L HA -0.157 4.187 4.340 0.005 0.000 0.207 28 L C 2.480 179.240 176.870 -0.184 0.000 1.078 28 L CA 1.321 55.941 54.840 -0.366 0.000 0.749 28 L CB -0.473 41.324 42.059 -0.436 0.000 0.901 28 L HN 0.364 nan 8.230 nan 0.000 0.433 29 E N 0.485 120.578 120.200 -0.179 0.000 2.085 29 E HA -0.204 4.149 4.350 0.005 0.000 0.194 29 E C 2.179 178.724 176.600 -0.091 0.000 0.994 29 E CA 1.341 57.685 56.400 -0.094 0.000 0.801 29 E CB -0.196 29.451 29.700 -0.088 0.000 0.743 29 E HN 0.424 nan 8.360 nan 0.000 0.453 30 G N 0.733 109.413 108.800 -0.199 0.000 2.491 30 G HA2 -0.263 3.700 3.960 0.005 0.000 0.218 30 G HA3 -0.263 3.700 3.960 0.005 0.000 0.218 30 G C 1.107 175.975 174.900 -0.053 0.000 1.180 30 G CA 0.937 45.919 45.100 -0.195 0.000 0.774 30 G HN 0.329 nan 8.290 nan 0.000 0.562 31 W N 0.615 121.899 121.300 -0.025 0.000 2.381 31 W HA 0.152 4.815 4.660 0.005 0.000 0.301 31 W C 2.569 179.087 176.519 -0.000 0.000 1.205 31 W CA 0.227 57.571 57.345 -0.002 0.000 1.285 31 W CB -1.124 28.356 29.460 0.033 0.000 1.133 31 W HN 0.164 nan 8.180 nan 0.000 0.521 32 L N 0.941 122.319 121.223 0.257 0.000 2.131 32 L HA -0.219 4.124 4.340 0.005 0.000 0.210 32 L C 2.707 179.619 176.870 0.071 0.000 1.092 32 L CA 1.774 56.710 54.840 0.160 0.000 0.759 32 L CB -0.957 41.201 42.059 0.164 0.000 0.903 32 L HN -0.046 nan 8.230 nan 0.000 0.435 33 S N -0.796 114.938 115.700 0.057 0.000 2.423 33 S HA -0.222 4.251 4.470 0.005 0.000 0.231 33 S C 1.785 176.400 174.600 0.025 0.000 1.014 33 S CA 0.801 59.018 58.200 0.029 0.000 0.965 33 S CB -0.270 62.938 63.200 0.013 0.000 0.785 33 S HN 0.504 nan 8.310 nan 0.000 0.495 34 Q N 0.479 120.302 119.800 0.039 0.000 2.472 34 Q HA 0.222 4.565 4.340 0.005 0.000 0.208 34 Q C -0.445 175.538 176.000 -0.029 0.000 0.958 34 Q CA 0.243 56.063 55.803 0.030 0.000 0.932 34 Q CB 0.236 29.021 28.738 0.079 0.000 1.007 34 Q HN 0.429 nan 8.270 nan 0.000 0.508 35 V N 2.029 121.899 119.914 -0.073 0.000 2.459 35 V HA 0.134 4.257 4.120 0.005 0.000 0.295 35 V C -0.228 175.841 176.094 -0.042 0.000 1.029 35 V CA -0.923 61.294 62.300 -0.137 0.000 0.874 35 V CB 1.509 33.165 31.823 -0.278 0.000 0.985 35 V HN 0.208 nan 8.190 nan 0.000 0.438 36 Q N 2.782 122.576 119.800 -0.010 0.000 2.267 36 Q HA 0.518 4.861 4.340 0.005 0.000 0.255 36 Q C -0.275 175.728 176.000 0.004 0.000 0.923 36 Q CA -0.379 55.428 55.803 0.006 0.000 0.925 36 Q CB 1.172 29.920 28.738 0.018 0.000 1.195 36 Q HN 0.556 nan 8.270 nan 0.000 0.417 37 S N 2.189 117.891 115.700 0.002 0.000 2.525 37 S HA 0.063 4.537 4.470 0.005 0.000 0.285 37 S C 0.640 175.238 174.600 -0.003 0.000 1.283 37 S CA 0.371 58.570 58.200 -0.002 0.000 1.072 37 S CB 0.481 63.681 63.200 0.001 0.000 0.867 37 S HN 0.856 nan 8.310 nan 0.000 0.492 38 T N -0.507 114.040 114.554 -0.012 0.000 3.009 38 T HA 0.281 4.634 4.350 0.005 0.000 0.267 38 T C 0.610 175.292 174.700 -0.030 0.000 0.942 38 T CA -0.424 61.667 62.100 -0.015 0.000 0.883 38 T CB 0.194 69.056 68.868 -0.009 0.000 1.192 38 T HN 0.344 nan 8.240 nan 0.000 0.524 39 K N 1.122 121.492 120.400 -0.050 0.000 2.536 39 K HA 0.399 4.722 4.320 0.005 0.000 0.203 39 K C 0.171 176.725 176.600 -0.077 0.000 1.063 39 K CA -0.268 55.972 56.287 -0.078 0.000 1.063 39 K CB 0.896 33.312 32.500 -0.140 0.000 0.843 39 K HN 0.342 nan 8.250 nan 0.000 0.521 40 R N 2.261 122.731 120.500 -0.049 0.000 2.643 40 R HA 0.107 4.451 4.340 0.005 0.000 0.270 40 R C -2.054 174.225 176.300 -0.035 0.000 1.061 40 R CA -1.084 54.992 56.100 -0.041 0.000 1.107 40 R CB 0.070 30.357 30.300 -0.021 0.000 0.999 40 R HN -0.051 nan 8.270 nan 0.000 0.460 41 P HA 0.181 nan 4.420 nan 0.000 0.292 41 P C -1.113 176.148 177.300 -0.064 0.000 1.326 41 P CA -0.461 62.613 63.100 -0.042 0.000 0.787 41 P CB 1.456 33.139 31.700 -0.029 0.000 0.903 42 A N 3.640 126.412 122.820 -0.080 0.000 2.498 42 A HA 0.109 4.432 4.320 0.005 0.000 0.239 42 A C 1.346 178.892 177.584 -0.064 0.000 1.068 42 A CA -0.091 51.882 52.037 -0.107 0.000 0.766 42 A CB 0.157 19.070 19.000 -0.144 0.000 1.003 42 A HN 0.516 nan 8.150 nan 0.000 0.497 43 R N 0.740 121.205 120.500 -0.059 0.000 2.237 43 R HA 0.439 4.782 4.340 0.005 0.000 0.195 43 R C 0.281 176.613 176.300 0.053 0.000 0.956 43 R CA 1.345 57.446 56.100 0.002 0.000 1.029 43 R CB 0.166 30.453 30.300 -0.022 0.000 0.972 43 R HN 1.011 nan 8.270 nan 0.000 0.493 44 A N 0.267 123.092 122.820 0.007 0.000 2.606 44 A HA 0.626 4.950 4.320 0.005 0.000 0.293 44 A C -1.238 176.333 177.584 -0.020 0.000 1.082 44 A CA -0.825 51.243 52.037 0.052 0.000 0.685 44 A CB 1.021 20.070 19.000 0.082 0.000 1.284 44 A HN 0.269 nan 8.150 nan 0.000 0.408 45 I N -1.346 119.209 120.570 -0.024 0.000 2.865 45 I HA 0.768 4.941 4.170 0.005 0.000 0.302 45 I C -1.318 174.813 176.117 0.022 0.000 1.140 45 I CA -1.057 60.191 61.300 -0.086 0.000 1.021 45 I CB 2.068 39.894 38.000 -0.289 0.000 1.233 45 I HN 0.512 nan 8.210 nan 0.000 0.427 46 I N 3.954 124.593 120.570 0.116 0.000 2.377 46 I HA 0.796 4.969 4.170 0.005 0.000 0.293 46 I C 0.017 176.227 176.117 0.156 0.000 0.987 46 I CA -0.468 60.933 61.300 0.169 0.000 1.185 46 I CB 1.804 39.991 38.000 0.311 0.000 1.341 46 I HN 0.870 nan 8.210 nan 0.000 0.455 47 A N 7.926 130.859 122.820 0.188 0.000 2.549 47 A HA 0.842 5.166 4.320 0.005 0.000 0.297 47 A C -2.868 174.968 177.584 0.420 0.000 1.061 47 A CA -1.453 50.742 52.037 0.263 0.000 0.690 47 A CB 1.792 20.915 19.000 0.205 0.000 1.287 47 A HN 0.360 nan 8.150 nan 0.000 0.402 48 P HA 0.224 nan 4.420 nan 0.000 0.272 48 P C -0.469 176.988 177.300 0.261 0.000 1.240 48 P CA 0.232 63.485 63.100 0.255 0.000 0.791 48 P CB 0.205 31.995 31.700 0.149 0.000 0.978 49 H N -1.016 118.259 119.070 0.343 0.000 2.510 49 H HA 0.601 5.160 4.556 0.005 0.000 0.266 49 H C -0.131 175.445 175.328 0.413 0.000 1.146 49 H CA -0.781 55.432 56.048 0.276 0.000 0.993 49 H CB -0.184 29.742 29.762 0.274 0.000 1.727 49 H HN 0.326 nan 8.280 nan 0.000 0.590 50 A N 0.972 124.007 122.820 0.358 0.000 2.259 50 A HA 0.553 4.876 4.320 0.005 0.000 0.278 50 A C 1.030 178.908 177.584 0.490 0.000 1.107 50 A CA 0.021 52.321 52.037 0.439 0.000 0.828 50 A CB -0.092 19.039 19.000 0.219 0.000 1.111 50 A HN 0.510 nan 8.150 nan 0.000 0.498 51 G N -1.369 107.704 108.800 0.456 0.000 2.474 51 G HA2 0.177 4.141 3.960 0.005 0.000 0.233 51 G HA3 0.177 4.141 3.960 0.005 0.000 0.233 51 G C 0.455 175.603 174.900 0.412 0.000 1.278 51 G CA 0.091 45.425 45.100 0.391 0.000 0.861 51 G HN 0.707 nan 8.290 nan 0.000 0.567 52 Y N 0.679 121.103 120.300 0.207 0.000 2.207 52 Y HA -0.277 4.277 4.550 0.005 0.000 0.287 52 Y C 3.292 179.204 175.900 0.019 0.000 1.156 52 Y CA 1.196 59.375 58.100 0.132 0.000 1.182 52 Y CB -0.080 38.576 38.460 0.327 0.000 0.979 52 Y HN 0.738 nan 8.280 nan 0.000 0.521 53 T N -1.946 112.701 114.554 0.154 0.000 2.699 53 T HA -0.311 4.042 4.350 0.005 0.000 0.268 53 T C 1.376 175.984 174.700 -0.154 0.000 1.036 53 T CA 1.823 63.890 62.100 -0.056 0.000 1.147 53 T CB -1.058 67.641 68.868 -0.283 0.000 0.862 53 T HN 0.400 nan 8.240 nan 0.000 0.446 54 Y N 1.253 121.542 120.300 -0.018 0.000 2.153 54 Y HA 0.063 4.616 4.550 0.005 0.000 0.289 54 Y C 3.127 178.844 175.900 -0.304 0.000 1.127 54 Y CA 0.977 59.025 58.100 -0.087 0.000 1.131 54 Y CB -0.241 38.196 38.460 -0.039 0.000 0.995 54 Y HN 0.605 nan 8.280 nan 0.000 0.505 55 C N -1.897 117.234 119.300 -0.283 0.000 3.385 55 C HA 0.575 5.038 4.460 0.005 0.000 0.288 55 C C 2.360 177.083 174.990 -0.446 0.000 1.429 55 C CA -0.286 58.402 59.018 -0.550 0.000 1.778 55 C CB -0.694 26.499 27.740 -0.911 0.000 2.503 55 C HN 0.544 nan 8.230 nan 0.000 0.646 56 G N 2.686 111.136 108.800 -0.582 0.000 2.476 56 G HA2 -0.237 3.726 3.960 0.005 0.000 0.218 56 G HA3 -0.237 3.726 3.960 0.005 0.000 0.218 56 G C 1.841 175.974 174.900 -1.278 0.000 1.164 56 G CA 1.891 46.304 45.100 -1.146 0.000 0.768 56 G HN 0.835 nan 8.290 nan 0.000 0.560 57 S N -0.825 114.063 115.700 -1.354 0.000 2.428 57 S HA -0.126 4.348 4.470 0.005 0.000 0.230 57 S C 2.346 176.812 174.600 -0.224 0.000 1.014 57 S CA 1.191 58.885 58.200 -0.844 0.000 0.957 57 S CB -0.803 62.030 63.200 -0.611 0.000 0.784 57 S HN 0.457 nan 8.310 nan 0.000 0.499 58 C N 2.218 121.403 119.300 -0.192 0.000 2.436 58 C HA 0.156 4.619 4.460 0.005 0.000 0.277 58 C C 3.146 178.144 174.990 0.014 0.000 1.241 58 C CA 0.983 59.996 59.018 -0.009 0.000 1.721 58 C CB -1.687 26.024 27.740 -0.047 0.000 2.043 58 C HN 0.692 nan 8.230 nan 0.000 0.472 59 A N 0.415 123.157 122.820 -0.130 0.000 1.978 59 A HA 0.061 4.384 4.320 0.005 0.000 0.220 59 A C 2.471 179.887 177.584 -0.279 0.000 1.170 59 A CA 2.235 54.158 52.037 -0.190 0.000 0.636 59 A CB -1.104 17.701 19.000 -0.325 0.000 0.810 59 A HN 0.947 nan 8.150 nan 0.000 0.448 60 A N -0.748 121.937 122.820 -0.224 0.000 1.948 60 A HA -0.268 4.055 4.320 0.005 0.000 0.220 60 A C 1.994 179.547 177.584 -0.051 0.000 1.177 60 A CA 1.719 53.739 52.037 -0.029 0.000 0.636 60 A CB -1.056 18.016 19.000 0.120 0.000 0.815 60 A HN 0.726 nan 8.150 nan 0.000 0.449 61 H N -0.755 118.297 119.070 -0.031 0.000 2.387 61 H HA -0.096 4.463 4.556 0.005 0.000 0.299 61 H C 2.530 177.812 175.328 -0.075 0.000 1.099 61 H CA 1.551 57.582 56.048 -0.029 0.000 1.315 61 H CB -0.215 29.535 29.762 -0.019 0.000 1.380 61 H HN 0.581 nan 8.280 nan 0.000 0.513 62 A N 0.555 123.364 122.820 -0.018 0.000 1.874 62 A HA -0.131 4.192 4.320 0.005 0.000 0.214 62 A C 2.045 179.477 177.584 -0.253 0.000 1.189 62 A CA 0.842 52.769 52.037 -0.183 0.000 0.615 62 A CB -0.863 17.977 19.000 -0.267 0.000 0.830 62 A HN 0.289 nan 8.150 nan 0.000 0.443 63 Y N 0.013 120.225 120.300 -0.147 0.000 2.274 63 Y HA -0.154 4.399 4.550 0.005 0.000 0.290 63 Y C 2.312 178.196 175.900 -0.027 0.000 1.145 63 Y CA 1.772 59.818 58.100 -0.091 0.000 1.203 63 Y CB -0.105 38.287 38.460 -0.114 0.000 0.984 63 Y HN 0.242 nan 8.280 nan 0.000 0.533 64 K N 0.338 120.792 120.400 0.090 0.000 2.281 64 K HA -0.151 4.172 4.320 0.005 0.000 0.203 64 K C 1.426 178.032 176.600 0.010 0.000 1.046 64 K CA 1.198 57.516 56.287 0.053 0.000 0.938 64 K CB -0.075 32.432 32.500 0.011 0.000 0.737 64 K HN 0.213 nan 8.250 nan 0.000 0.458 65 Q N -0.181 119.599 119.800 -0.034 0.000 2.403 65 Q HA 0.087 4.431 4.340 0.005 0.000 0.203 65 Q C -0.176 175.789 176.000 -0.058 0.000 0.932 65 Q CA 0.150 55.915 55.803 -0.064 0.000 0.945 65 Q CB 0.156 28.824 28.738 -0.117 0.000 1.045 65 Q HN 0.042 nan 8.270 nan 0.000 0.511 66 V N 2.733 122.628 119.914 -0.032 0.000 2.488 66 V HA 0.064 4.187 4.120 0.005 0.000 0.277 66 V C 0.135 176.228 176.094 -0.002 0.000 1.046 66 V CA -0.600 61.689 62.300 -0.019 0.000 0.986 66 V CB 1.156 32.989 31.823 0.018 0.000 0.989 66 V HN 0.026 nan 8.190 nan 0.000 0.475 67 D N 7.920 128.311 120.400 -0.015 0.000 2.380 67 D HA 0.262 4.905 4.640 0.005 0.000 0.230 67 D C -1.355 174.928 176.300 -0.028 0.000 1.154 67 D CA -2.144 51.849 54.000 -0.010 0.000 0.859 67 D CB 1.982 42.773 40.800 -0.015 0.000 1.045 67 D HN 0.262 nan 8.370 nan 0.000 0.495 68 P HA -0.063 nan 4.420 nan 0.000 0.230 68 P C 1.139 178.317 177.300 -0.203 0.000 1.158 68 P CA 0.356 63.434 63.100 -0.036 0.000 0.769 68 P CB 0.484 32.242 31.700 0.098 0.000 0.807 69 S N -1.472 114.143 115.700 -0.141 0.000 2.496 69 S HA 0.118 4.591 4.470 0.005 0.000 0.224 69 S C 1.615 176.101 174.600 -0.188 0.000 0.996 69 S CA 0.261 58.325 58.200 -0.226 0.000 0.927 69 S CB -0.501 62.691 63.200 -0.015 0.000 0.774 69 S HN 0.026 nan 8.310 nan 0.000 0.524 70 I N -0.462 120.036 120.570 -0.121 0.000 3.366 70 I HA 0.081 4.254 4.170 0.005 0.000 0.267 70 I C 0.434 176.520 176.117 -0.053 0.000 1.149 70 I CA 0.254 61.514 61.300 -0.067 0.000 1.436 70 I CB -0.125 37.856 38.000 -0.032 0.000 1.379 70 I HN 0.008 nan 8.210 nan 0.000 0.460 71 T N 2.883 117.407 114.554 -0.051 0.000 2.867 71 T HA 0.081 4.434 4.350 0.005 0.000 0.297 71 T C 0.953 175.643 174.700 -0.017 0.000 0.989 71 T CA 0.222 62.309 62.100 -0.022 0.000 1.159 71 T CB 0.898 69.746 68.868 -0.032 0.000 0.928 71 T HN 0.141 nan 8.240 nan 0.000 0.538 72 R N 1.662 122.194 120.500 0.052 0.000 2.412 72 R HA 0.181 4.525 4.340 0.005 0.000 0.212 72 R C 0.108 176.516 176.300 0.180 0.000 0.878 72 R CA 0.285 56.455 56.100 0.116 0.000 1.022 72 R CB 0.603 30.958 30.300 0.093 0.000 1.265 72 R HN 0.431 nan 8.270 nan 0.000 0.620 73 R N 0.709 121.293 120.500 0.140 0.000 2.513 73 R HA 0.478 4.821 4.340 0.005 0.000 0.301 73 R C -0.695 175.664 176.300 0.098 0.000 0.968 73 R CA -0.562 55.603 56.100 0.108 0.000 0.872 73 R CB 1.743 32.103 30.300 0.099 0.000 1.177 73 R HN -0.081 nan 8.270 nan 0.000 0.444 74 I N 3.702 124.292 120.570 0.033 0.000 2.390 74 I HA 0.295 4.468 4.170 0.005 0.000 0.283 74 I C -0.535 175.507 176.117 -0.124 0.000 1.016 74 I CA -0.569 60.741 61.300 0.017 0.000 1.151 74 I CB 0.756 38.794 38.000 0.064 0.000 1.293 74 I HN 0.296 nan 8.210 nan 0.000 0.458 75 F N 6.744 126.443 119.950 -0.418 0.000 2.427 75 F HA 0.447 4.977 4.527 0.005 0.000 0.352 75 F C 0.383 175.974 175.800 -0.348 0.000 1.100 75 F CA -0.373 57.310 58.000 -0.528 0.000 1.191 75 F CB 0.613 38.895 39.000 -1.197 0.000 1.128 75 F HN 0.206 nan 8.300 nan 0.000 0.533 76 I N 5.189 125.730 120.570 -0.048 0.000 2.439 76 I HA 0.270 4.443 4.170 0.005 0.000 0.283 76 I C -1.097 175.037 176.117 0.028 0.000 1.023 76 I CA -0.377 60.922 61.300 -0.001 0.000 1.100 76 I CB 1.196 39.234 38.000 0.063 0.000 1.238 76 I HN 0.300 nan 8.210 nan 0.000 0.445 77 L N 6.171 127.405 121.223 0.019 0.000 2.276 77 L HA 0.716 5.059 4.340 0.005 0.000 0.286 77 L C 0.385 177.290 176.870 0.058 0.000 1.024 77 L CA -0.499 54.362 54.840 0.036 0.000 0.826 77 L CB 1.242 43.303 42.059 0.004 0.000 1.211 77 L HN 0.629 nan 8.230 nan 0.000 0.422 78 G N 3.401 112.244 108.800 0.072 0.000 2.448 78 G HA2 0.728 4.691 3.960 0.005 0.000 0.324 78 G HA3 0.728 4.691 3.960 0.005 0.000 0.324 78 G C -2.902 172.010 174.900 0.020 0.000 1.203 78 G CA -1.307 43.833 45.100 0.067 0.000 0.954 78 G HN 0.272 nan 8.290 nan 0.000 0.480 79 P HA 0.217 nan 4.420 nan 0.000 0.277 79 P C 0.082 177.317 177.300 -0.109 0.000 1.240 79 P CA -0.296 62.770 63.100 -0.056 0.000 0.798 79 P CB 1.412 33.058 31.700 -0.089 0.000 0.979 80 S N 0.855 116.494 115.700 -0.101 0.000 2.537 80 S HA 0.254 4.727 4.470 0.005 0.000 0.275 80 S C 0.427 174.901 174.600 -0.211 0.000 1.272 80 S CA -0.222 57.926 58.200 -0.087 0.000 1.050 80 S CB 0.289 63.475 63.200 -0.024 0.000 0.961 80 S HN 0.427 nan 8.310 nan 0.000 0.496 81 H N 0.246 119.138 119.070 -0.296 0.000 2.654 81 H HA 0.253 4.812 4.556 0.005 0.000 0.264 81 H C 0.992 176.061 175.328 -0.431 0.000 0.954 81 H CA 0.569 56.362 56.048 -0.426 0.000 1.199 81 H CB 0.293 29.652 29.762 -0.671 0.000 1.446 81 H HN 0.750 nan 8.280 nan 0.000 0.516 82 H N -1.059 118.088 119.070 0.129 0.000 3.457 82 H HA 0.257 4.817 4.556 0.005 0.000 0.255 82 H C 0.090 175.457 175.328 0.065 0.000 1.082 82 H CA 0.520 56.629 56.048 0.102 0.000 1.189 82 H CB 0.989 30.811 29.762 0.100 0.000 1.511 82 H HN 0.090 nan 8.280 nan 0.000 0.527 83 V N 0.963 120.963 119.914 0.143 0.000 2.555 83 V HA 0.511 4.634 4.120 0.005 0.000 0.302 83 V C -2.572 173.554 176.094 0.053 0.000 1.038 83 V CA -2.355 60.005 62.300 0.099 0.000 0.887 83 V CB 2.411 34.292 31.823 0.097 0.000 0.991 83 V HN -0.104 nan 8.190 nan 0.000 0.434 84 P HA 0.421 nan 4.420 nan 0.000 0.271 84 P C -1.073 176.237 177.300 0.018 0.000 1.233 84 P CA 0.027 63.139 63.100 0.020 0.000 0.764 84 P CB 1.376 33.088 31.700 0.021 0.000 0.825 85 L N 3.290 124.512 121.223 -0.002 0.000 2.438 85 L HA 0.328 4.671 4.340 0.005 0.000 0.270 85 L C 0.772 177.619 176.870 -0.037 0.000 0.972 85 L CA 0.020 54.858 54.840 -0.003 0.000 0.831 85 L CB 1.896 43.959 42.059 0.006 0.000 1.273 85 L HN 0.379 nan 8.230 nan 0.000 0.405 86 S N 2.875 118.559 115.700 -0.027 0.000 2.556 86 S HA 0.426 4.900 4.470 0.005 0.000 0.216 86 S C 0.798 175.375 174.600 -0.037 0.000 0.970 86 S CA -0.312 57.860 58.200 -0.046 0.000 0.912 86 S CB 0.235 63.418 63.200 -0.027 0.000 0.790 86 S HN 0.710 nan 8.310 nan 0.000 0.504 87 R N -0.782 119.702 120.500 -0.026 0.000 3.416 87 R HA 0.718 5.062 4.340 0.005 0.000 0.236 87 R C -0.972 175.240 176.300 -0.146 0.000 1.576 87 R CA -0.581 55.512 56.100 -0.012 0.000 1.011 87 R CB 0.269 30.614 30.300 0.075 0.000 1.670 87 R HN 0.208 nan 8.270 nan 0.000 0.519 88 C N 0.336 119.486 119.300 -0.250 0.000 2.486 88 C HA 0.938 5.401 4.460 0.005 0.000 0.348 88 C C -0.347 174.768 174.990 0.208 0.000 1.203 88 C CA -0.508 58.419 59.018 -0.151 0.000 1.911 88 C CB 1.394 28.903 27.740 -0.384 0.000 2.340 88 C HN 0.741 nan 8.230 nan 0.000 0.511 89 A N 1.291 124.289 122.820 0.297 0.000 2.449 89 A HA 0.853 5.177 4.320 0.005 0.000 0.302 89 A C -1.220 176.524 177.584 0.266 0.000 1.048 89 A CA -0.392 51.835 52.037 0.317 0.000 0.708 89 A CB 0.727 19.847 19.000 0.201 0.000 1.274 89 A HN 0.831 nan 8.150 nan 0.000 0.410 90 L N 1.064 122.399 121.223 0.186 0.000 2.334 90 L HA 0.563 4.906 4.340 0.005 0.000 0.272 90 L C 0.945 177.889 176.870 0.123 0.000 1.020 90 L CA -0.746 54.077 54.840 -0.027 0.000 0.812 90 L CB 1.881 43.632 42.059 -0.513 0.000 1.264 90 L HN 0.743 nan 8.230 nan 0.000 0.439 91 S N 0.121 116.009 115.700 0.313 0.000 2.572 91 S HA 0.062 4.535 4.470 0.005 0.000 0.279 91 S C 1.073 175.791 174.600 0.197 0.000 1.341 91 S CA -0.442 57.931 58.200 0.288 0.000 1.043 91 S CB 0.988 64.395 63.200 0.344 0.000 0.887 91 S HN 0.642 nan 8.310 nan 0.000 0.516 92 S N 1.743 117.501 115.700 0.096 0.000 2.496 92 S HA 0.061 4.534 4.470 0.005 0.000 0.224 92 S C 0.777 175.391 174.600 0.023 0.000 0.996 92 S CA 0.383 58.594 58.200 0.019 0.000 0.927 92 S CB -0.294 62.909 63.200 0.005 0.000 0.774 92 S HN 0.700 nan 8.310 nan 0.000 0.524 93 V N -0.390 119.562 119.914 0.064 0.000 3.463 93 V HA 0.533 4.657 4.120 0.005 0.000 0.302 93 V C 0.224 176.308 176.094 -0.017 0.000 1.097 93 V CA -0.617 61.705 62.300 0.037 0.000 1.003 93 V CB 0.711 32.581 31.823 0.078 0.000 1.229 93 V HN -0.062 nan 8.190 nan 0.000 0.444 94 D N -0.461 119.919 120.400 -0.032 0.000 2.454 94 D HA 0.391 5.034 4.640 0.005 0.000 0.214 94 D C 0.088 176.327 176.300 -0.101 0.000 1.088 94 D CA 0.669 54.609 54.000 -0.100 0.000 0.855 94 D CB 1.057 41.809 40.800 -0.079 0.000 1.025 94 D HN 0.508 nan 8.370 nan 0.000 0.502 95 I N 0.782 121.350 120.570 -0.003 0.000 2.569 95 I HA 0.171 4.344 4.170 0.005 0.000 0.290 95 I C -1.392 174.859 176.117 0.224 0.000 1.088 95 I CA -0.878 60.442 61.300 0.034 0.000 1.047 95 I CB 2.451 40.458 38.000 0.011 0.000 1.237 95 I HN -0.270 nan 8.210 nan 0.000 0.421 96 Y N 5.576 125.831 120.300 -0.076 0.000 2.353 96 Y HA 0.448 5.001 4.550 0.006 0.000 0.340 96 Y C 0.455 176.333 175.900 -0.037 0.000 0.972 96 Y CA -0.922 57.150 58.100 -0.047 0.000 1.157 96 Y CB 0.894 39.328 38.460 -0.043 0.000 1.157 96 Y HN 0.340 nan 8.280 nan 0.000 0.495 97 R N 1.535 122.073 120.500 0.063 0.000 2.582 97 R HA 0.559 4.903 4.340 0.005 0.000 0.271 97 R C -0.358 175.958 176.300 0.027 0.000 1.078 97 R CA -0.141 55.978 56.100 0.032 0.000 1.127 97 R CB 0.754 31.059 30.300 0.010 0.000 1.038 97 R HN 0.521 nan 8.270 nan 0.000 0.500 98 T N 1.647 116.209 114.554 0.013 0.000 2.900 98 T HA 0.228 4.582 4.350 0.005 0.000 0.303 98 T C -2.121 172.594 174.700 0.025 0.000 1.142 98 T CA -1.242 60.858 62.100 0.001 0.000 1.007 98 T CB 2.073 70.878 68.868 -0.105 0.000 1.156 98 T HN 0.325 nan 8.240 nan 0.000 0.490 99 P HA 0.080 nan 4.420 nan 0.000 0.222 99 P C 1.267 178.596 177.300 0.048 0.000 1.147 99 P CA 0.637 63.779 63.100 0.071 0.000 0.790 99 P CB 0.248 32.022 31.700 0.123 0.000 0.780 100 L N -2.139 119.088 121.223 0.007 0.000 2.013 100 L HA 0.040 4.383 4.340 0.005 0.000 0.204 100 L C 0.940 177.911 176.870 0.170 0.000 1.081 100 L CA 1.164 56.031 54.840 0.045 0.000 0.751 100 L CB -0.714 41.327 42.059 -0.030 0.000 0.901 100 L HN 0.068 nan 8.230 nan 0.000 0.440 101 Y N -3.177 117.154 120.300 0.050 0.000 2.656 101 Y HA 0.494 5.047 4.550 0.005 0.000 0.334 101 Y C -1.437 174.490 175.900 0.045 0.000 1.179 101 Y CA -1.826 56.298 58.100 0.041 0.000 1.050 101 Y CB 0.369 38.852 38.460 0.038 0.000 1.308 101 Y HN -0.141 nan 8.280 nan 0.000 0.456 102 D N 2.057 122.550 120.400 0.155 0.000 2.304 102 D HA 0.432 5.075 4.640 0.005 0.000 0.247 102 D C -0.548 175.789 176.300 0.062 0.000 1.089 102 D CA -0.030 54.008 54.000 0.063 0.000 0.910 102 D CB 1.570 42.405 40.800 0.058 0.000 1.199 102 D HN 0.560 nan 8.370 nan 0.000 0.426 103 L N 1.430 122.656 121.223 0.005 0.000 2.317 103 L HA 0.462 4.805 4.340 0.005 0.000 0.281 103 L C 0.585 177.388 176.870 -0.112 0.000 1.024 103 L CA -0.849 53.954 54.840 -0.061 0.000 0.810 103 L CB 1.590 43.639 42.059 -0.017 0.000 1.240 103 L HN 0.104 nan 8.230 nan 0.000 0.427 104 R N 2.869 123.242 120.500 -0.212 0.000 2.265 104 R HA 0.484 4.827 4.340 0.005 0.000 0.319 104 R C -0.463 175.656 176.300 -0.301 0.000 1.006 104 R CA -0.587 55.380 56.100 -0.221 0.000 0.880 104 R CB 0.877 31.050 30.300 -0.211 0.000 1.077 104 R HN 0.558 nan 8.270 nan 0.000 0.454 105 I N 3.205 123.560 120.570 -0.358 0.000 2.648 105 I HA -0.078 4.095 4.170 0.005 0.000 0.284 105 I C 0.635 176.498 176.117 -0.423 0.000 1.153 105 I CA 0.381 61.367 61.300 -0.523 0.000 1.426 105 I CB 0.595 38.140 38.000 -0.759 0.000 1.381 105 I HN 0.528 nan 8.210 nan 0.000 0.571 106 D N 6.777 126.926 120.400 -0.419 0.000 2.348 106 D HA -0.030 4.613 4.640 0.005 0.000 0.259 106 D C 0.814 176.988 176.300 -0.210 0.000 1.296 106 D CA -0.129 53.710 54.000 -0.269 0.000 0.931 106 D CB 1.014 41.667 40.800 -0.244 0.000 1.067 106 D HN 0.478 nan 8.370 nan 0.000 0.503 107 Q N 3.288 123.003 119.800 -0.142 0.000 2.123 107 Q HA -0.139 4.204 4.340 0.005 0.000 0.199 107 Q C 1.790 177.799 176.000 0.016 0.000 0.966 107 Q CA 0.839 56.605 55.803 -0.061 0.000 0.845 107 Q CB -0.100 28.602 28.738 -0.061 0.000 0.907 107 Q HN 0.578 nan 8.270 nan 0.000 0.439 108 K N 0.704 121.110 120.400 0.010 0.000 2.009 108 K HA -0.135 4.188 4.320 0.005 0.000 0.210 108 K C 2.055 178.708 176.600 0.089 0.000 1.049 108 K CA 1.297 57.616 56.287 0.053 0.000 0.929 108 K CB -0.159 32.374 32.500 0.054 0.000 0.714 108 K HN 0.122 nan 8.250 nan 0.000 0.440 109 I N -0.112 120.495 120.570 0.062 0.000 2.353 109 I HA -0.232 3.941 4.170 0.005 0.000 0.248 109 I C 2.043 178.215 176.117 0.091 0.000 1.119 109 I CA 0.764 62.105 61.300 0.068 0.000 1.417 109 I CB -0.293 37.654 38.000 -0.087 0.000 1.078 109 I HN 0.194 nan 8.210 nan 0.000 0.421 110 Y N 1.636 121.862 120.300 -0.123 0.000 2.207 110 Y HA -0.212 4.340 4.550 0.005 0.000 0.287 110 Y C 2.536 178.437 175.900 0.001 0.000 1.156 110 Y CA 1.372 59.405 58.100 -0.110 0.000 1.182 110 Y CB -1.096 37.278 38.460 -0.143 0.000 0.979 110 Y HN 0.120 nan 8.280 nan 0.000 0.521 111 G N -0.802 108.092 108.800 0.156 0.000 2.404 111 G HA2 -0.214 3.749 3.960 0.005 0.000 0.215 111 G HA3 -0.214 3.749 3.960 0.005 0.000 0.215 111 G C 1.537 176.539 174.900 0.169 0.000 1.174 111 G CA 0.863 46.057 45.100 0.156 0.000 0.780 111 G HN 0.423 nan 8.290 nan 0.000 0.537 112 E N 0.095 120.389 120.200 0.156 0.000 2.077 112 E HA -0.065 4.288 4.350 0.005 0.000 0.193 112 E C 2.560 179.258 176.600 0.164 0.000 0.989 112 E CA 0.629 57.134 56.400 0.176 0.000 0.800 112 E CB -0.185 29.666 29.700 0.252 0.000 0.746 112 E HN 0.384 nan 8.360 nan 0.000 0.452 113 L N 0.176 121.460 121.223 0.101 0.000 2.027 113 L HA -0.145 4.199 4.340 0.005 0.000 0.206 113 L C 2.505 179.394 176.870 0.031 0.000 1.074 113 L CA 0.985 55.818 54.840 -0.012 0.000 0.745 113 L CB -0.543 41.272 42.059 -0.406 0.000 0.898 113 L HN 0.421 nan 8.230 nan 0.000 0.433 114 W N 1.868 123.066 121.300 -0.170 0.000 2.325 114 W HA -0.237 4.426 4.660 0.004 0.000 0.299 114 W C 1.807 178.360 176.519 0.056 0.000 1.215 114 W CA 1.411 58.721 57.345 -0.060 0.000 1.244 114 W CB 0.045 29.455 29.460 -0.084 0.000 1.140 114 W HN 0.125 nan 8.180 nan 0.000 0.523 115 K N -0.067 120.369 120.400 0.059 0.000 2.551 115 K HA -0.057 4.267 4.320 0.005 0.000 0.192 115 K C 1.722 178.291 176.600 -0.052 0.000 1.027 115 K CA 1.268 57.547 56.287 -0.013 0.000 1.059 115 K CB -0.076 32.471 32.500 0.078 0.000 0.831 115 K HN 0.135 nan 8.250 nan 0.000 0.508 116 T N -2.482 112.052 114.554 -0.033 0.000 3.067 116 T HA 0.146 4.499 4.350 0.005 0.000 0.257 116 T C 1.100 175.713 174.700 -0.144 0.000 1.105 116 T CA 0.126 62.198 62.100 -0.048 0.000 1.104 116 T CB -0.079 68.802 68.868 0.021 0.000 0.925 116 T HN 0.288 nan 8.240 nan 0.000 0.498 120 E N 0.724 121.151 120.200 0.379 0.000 2.254 120 E HA 0.718 5.071 4.350 0.005 0.000 0.261 120 E C -0.733 176.178 176.600 0.518 0.000 1.051 120 E CA -1.177 55.461 56.400 0.397 0.000 0.902 120 E CB 1.791 31.631 29.700 0.235 0.000 1.168 120 E HN 0.375 nan 8.360 nan 0.000 0.423 124 L N 1.273 122.509 121.223 0.022 0.000 2.093 124 L HA 0.073 4.416 4.340 0.005 0.000 0.208 124 L C 2.673 179.543 176.870 -0.001 0.000 1.085 124 L CA 2.243 57.089 54.840 0.010 0.000 0.755 124 L CB -0.935 41.123 42.059 -0.002 0.000 0.904 124 L HN 0.908 nan 8.230 nan 0.000 0.435 125 Q N -0.782 119.018 119.800 0.001 0.000 2.096 125 Q HA -0.201 4.142 4.340 0.005 0.000 0.204 125 Q C 1.959 177.960 176.000 0.001 0.000 0.982 125 Q CA 2.462 58.260 55.803 -0.008 0.000 0.850 125 Q CB -0.225 28.509 28.738 -0.006 0.000 0.901 125 Q HN 0.571 nan 8.270 nan 0.000 0.422 126 T N 1.497 116.067 114.554 0.026 0.000 2.746 126 T HA -0.145 4.208 4.350 0.005 0.000 0.267 126 T C 1.397 176.133 174.700 0.060 0.000 1.039 126 T CA 1.407 63.539 62.100 0.053 0.000 1.142 126 T CB -0.368 68.543 68.868 0.072 0.000 0.866 126 T HN 0.349 nan 8.240 nan 0.000 0.444 127 D N 0.968 121.396 120.400 0.047 0.000 2.084 127 D HA -0.089 4.554 4.640 0.005 0.000 0.194 127 D C 2.163 178.457 176.300 -0.011 0.000 0.990 127 D CA 1.184 55.207 54.000 0.038 0.000 0.826 127 D CB -0.080 40.743 40.800 0.039 0.000 0.971 127 D HN 0.465 nan 8.370 nan 0.000 0.453 128 E N -0.190 119.990 120.200 -0.032 0.000 2.208 128 E HA -0.144 4.210 4.350 0.005 0.000 0.193 128 E C 1.478 178.087 176.600 0.015 0.000 0.988 128 E CA 0.616 56.985 56.400 -0.051 0.000 0.828 128 E CB 0.090 29.741 29.700 -0.082 0.000 0.763 128 E HN 0.237 nan 8.360 nan 0.000 0.478 129 D N 1.095 121.509 120.400 0.023 0.000 2.149 129 D HA -0.113 4.530 4.640 0.005 0.000 0.201 129 D C 0.581 176.995 176.300 0.190 0.000 0.972 129 D CA 0.593 54.606 54.000 0.022 0.000 0.835 129 D CB 0.097 40.836 40.800 -0.102 0.000 0.966 129 D HN -0.067 nan 8.370 nan 0.000 0.476 130 E N -0.389 119.919 120.200 0.181 0.000 2.392 130 E HA -0.041 4.312 4.350 0.005 0.000 0.264 130 E C 0.936 177.464 176.600 -0.120 0.000 1.024 130 E CA 0.301 56.763 56.400 0.102 0.000 0.903 130 E CB 0.342 30.069 29.700 0.045 0.000 0.963 130 E HN 0.383 nan 8.360 nan 0.000 0.432 131 H N 1.506 120.297 119.070 -0.464 0.000 2.874 131 H HA 0.134 4.693 4.556 0.006 0.000 0.264 131 H C 1.082 176.130 175.328 -0.466 0.000 1.007 131 H CA 0.759 56.320 56.048 -0.812 0.000 1.207 131 H CB 0.027 28.799 29.762 -1.650 0.000 1.487 131 H HN 0.416 nan 8.280 nan 0.000 0.505 132 S N 0.990 116.168 115.700 -0.870 0.000 2.453 132 S HA 0.002 4.475 4.470 0.005 0.000 0.231 132 S C 1.869 176.451 174.600 -0.029 0.000 1.005 132 S CA 0.536 58.401 58.200 -0.558 0.000 0.949 132 S CB -0.455 62.364 63.200 -0.634 0.000 0.774 132 S HN 0.368 nan 8.310 nan 0.000 0.510 133 I N 1.192 121.767 120.570 0.008 0.000 2.429 133 I HA 0.097 4.270 4.170 0.005 0.000 0.247 133 I C 1.729 177.961 176.117 0.191 0.000 1.099 133 I CA 0.362 61.778 61.300 0.193 0.000 1.422 133 I CB -0.346 37.776 38.000 0.203 0.000 1.112 133 I HN 0.398 nan 8.210 nan 0.000 0.430 137 L N 1.219 122.531 121.223 0.150 0.000 2.005 137 L HA -0.030 4.313 4.340 0.005 0.000 0.207 137 L C -0.572 176.279 176.870 -0.031 0.000 1.072 137 L CA 1.416 56.305 54.840 0.080 0.000 0.744 137 L CB -1.469 40.640 42.059 0.082 0.000 0.895 137 L HN 0.103 nan 8.230 nan 0.000 0.433 138 P HA -0.192 nan 4.420 nan 0.000 0.217 138 P C 1.419 178.632 177.300 -0.145 0.000 1.150 138 P CA 1.461 64.471 63.100 -0.150 0.000 0.832 138 P CB -0.039 31.538 31.700 -0.206 0.000 0.787 139 Y N -0.438 119.737 120.300 -0.208 0.000 2.242 139 Y HA -0.193 4.360 4.550 0.005 0.000 0.291 139 Y C 2.402 177.997 175.900 -0.507 0.000 1.137 139 Y CA 1.537 59.324 58.100 -0.522 0.000 1.181 139 Y CB -0.797 37.001 38.460 -1.103 0.000 0.989 139 Y HN -0.056 nan 8.280 nan 0.000 0.527 140 T N -0.334 114.150 114.554 -0.117 0.000 2.674 140 T HA -0.243 4.110 4.350 0.005 0.000 0.265 140 T C 2.134 176.828 174.700 -0.009 0.000 1.039 140 T CA 1.315 63.438 62.100 0.039 0.000 1.150 140 T CB -0.654 68.303 68.868 0.149 0.000 0.864 140 T HN 0.452 nan 8.240 nan 0.000 0.427 141 A N 1.543 124.344 122.820 -0.032 0.000 1.908 141 A HA -0.154 4.169 4.320 0.005 0.000 0.218 141 A C 2.188 179.819 177.584 0.079 0.000 1.181 141 A CA 2.124 54.108 52.037 -0.090 0.000 0.627 141 A CB -0.503 18.161 19.000 -0.560 0.000 0.818 141 A HN 0.363 nan 8.150 nan 0.000 0.445 142 K N 0.354 120.754 120.400 0.000 0.000 2.025 142 K HA 0.161 4.484 4.320 0.005 0.000 0.207 142 K C 1.164 177.809 176.600 0.074 0.000 1.049 142 K CA 1.032 57.341 56.287 0.036 0.000 0.933 142 K CB -0.804 31.653 32.500 -0.071 0.000 0.714 142 K HN 0.443 nan 8.250 nan 0.000 0.438 146 S N 0.028 115.759 115.700 0.052 0.000 2.507 146 S HA -0.061 4.412 4.470 0.005 0.000 0.235 146 S C 0.719 175.177 174.600 -0.236 0.000 0.988 146 S CA 1.255 59.416 58.200 -0.065 0.000 0.944 146 S CB -0.489 62.688 63.200 -0.040 0.000 0.762 146 S HN 0.473 nan 8.310 nan 0.000 0.526 147 H N 0.426 119.533 119.070 0.062 0.000 2.637 147 H HA 0.311 4.871 4.556 0.005 0.000 0.245 147 H C 1.229 176.693 175.328 0.226 0.000 1.190 147 H CA -0.239 55.872 56.048 0.105 0.000 0.934 147 H CB 0.462 30.287 29.762 0.104 0.000 1.950 147 H HN 0.523 nan 8.280 nan 0.000 0.614 148 K N -0.181 120.340 120.400 0.201 0.000 2.218 148 K HA -0.159 4.164 4.320 0.005 0.000 0.205 148 K C 0.283 176.905 176.600 0.036 0.000 1.046 148 K CA 1.950 58.332 56.287 0.158 0.000 0.933 148 K CB 0.191 32.397 32.500 -0.491 0.000 0.728 148 K HN 0.124 nan 8.250 nan 0.000 0.454 149 D N 0.758 121.166 120.400 0.014 0.000 2.349 149 D HA 0.025 4.668 4.640 0.005 0.000 0.214 149 D C 0.165 176.470 176.300 0.007 0.000 1.063 149 D CA 0.444 54.422 54.000 -0.036 0.000 0.847 149 D CB 0.570 41.341 40.800 -0.049 0.000 0.933 149 D HN 0.476 nan 8.370 nan 0.000 0.513 150 E N -0.201 120.069 120.200 0.117 0.000 2.758 150 E HA 0.144 4.498 4.350 0.005 0.000 0.215 150 E C -0.251 176.470 176.600 0.200 0.000 0.985 150 E CA -0.332 56.151 56.400 0.138 0.000 1.102 150 E CB 0.697 30.511 29.700 0.190 0.000 1.042 150 E HN 0.150 nan 8.360 nan 0.000 0.480 151 F N -0.544 119.437 119.950 0.052 0.000 2.629 151 F HA 0.723 5.254 4.527 0.005 0.000 0.316 151 F C -0.475 175.328 175.800 0.006 0.000 1.081 151 F CA -0.901 57.119 58.000 0.033 0.000 0.954 151 F CB 1.374 40.407 39.000 0.056 0.000 1.337 151 F HN -0.201 nan 8.300 nan 0.000 0.474 152 T N 0.237 114.801 114.554 0.016 0.000 2.887 152 T HA 0.803 5.156 4.350 0.005 0.000 0.292 152 T C -0.642 174.041 174.700 -0.027 0.000 1.087 152 T CA -0.763 61.245 62.100 -0.154 0.000 1.009 152 T CB 1.928 70.693 68.868 -0.172 0.000 1.203 152 T HN 1.066 nan 8.240 nan 0.000 0.518 153 I N -1.332 119.127 120.570 -0.185 0.000 2.693 153 I HA 0.699 4.872 4.170 0.005 0.000 0.303 153 I C -1.032 174.825 176.117 -0.434 0.000 1.025 153 I CA -1.605 59.561 61.300 -0.223 0.000 1.086 153 I CB 1.840 39.743 38.000 -0.162 0.000 1.268 153 I HN 0.495 nan 8.210 nan 0.000 0.440 154 I N 4.298 124.573 120.570 -0.491 0.000 2.555 154 I HA 0.391 4.564 4.170 0.005 0.000 0.275 154 I C -2.579 173.394 176.117 -0.241 0.000 1.082 154 I CA -1.736 59.253 61.300 -0.518 0.000 1.167 154 I CB 0.502 37.846 38.000 -1.093 0.000 1.312 154 I HN 0.342 nan 8.210 nan 0.000 0.493 155 P HA 0.284 nan 4.420 nan 0.000 0.281 155 P C -0.454 176.937 177.300 0.151 0.000 1.252 155 P CA -0.207 62.877 63.100 -0.028 0.000 0.778 155 P CB 1.562 33.153 31.700 -0.182 0.000 0.895 156 V N 4.780 124.779 119.914 0.142 0.000 2.524 156 V HA 0.223 4.346 4.120 0.005 0.000 0.297 156 V C -0.160 176.027 176.094 0.155 0.000 1.035 156 V CA -0.788 61.625 62.300 0.189 0.000 0.867 156 V CB 1.834 33.807 31.823 0.250 0.000 1.004 156 V HN 0.370 nan 8.190 nan 0.000 0.426 157 L N 6.580 127.898 121.223 0.159 0.000 2.281 157 L HA 0.538 4.881 4.340 0.005 0.000 0.285 157 L C -0.208 176.698 176.870 0.061 0.000 1.074 157 L CA 0.390 55.293 54.840 0.105 0.000 0.817 157 L CB 1.322 43.446 42.059 0.107 0.000 1.168 157 L HN 0.486 nan 8.230 nan 0.000 0.434 158 V N 6.491 126.416 119.914 0.017 0.000 2.364 158 V HA 0.534 4.657 4.120 0.005 0.000 0.272 158 V C 1.076 177.135 176.094 -0.058 0.000 1.036 158 V CA -0.162 62.111 62.300 -0.045 0.000 0.880 158 V CB 0.444 32.254 31.823 -0.021 0.000 0.991 158 V HN 0.943 nan 8.190 nan 0.000 0.460 159 G N 3.343 112.079 108.800 -0.107 0.000 2.525 159 G HA2 0.441 4.404 3.960 0.005 0.000 0.276 159 G HA3 0.441 4.404 3.960 0.005 0.000 0.276 159 G C 0.339 175.097 174.900 -0.236 0.000 1.388 159 G CA -0.057 44.970 45.100 -0.121 0.000 1.050 159 G HN 1.055 nan 8.290 nan 0.000 0.520 160 A N -0.045 122.606 122.820 -0.281 0.000 3.004 160 A HA 0.521 4.844 4.320 0.005 0.000 0.286 160 A C 0.402 177.603 177.584 -0.639 0.000 1.632 160 A CA -0.359 51.345 52.037 -0.556 0.000 1.339 160 A CB -0.731 18.141 19.000 -0.214 0.000 1.136 160 A HN 0.425 nan 8.150 nan 0.000 0.577 161 L N 2.127 122.841 121.223 -0.849 0.000 2.416 161 L HA 0.188 4.531 4.340 0.005 0.000 0.272 161 L C 1.278 178.047 176.870 -0.169 0.000 1.161 161 L CA -0.374 54.275 54.840 -0.318 0.000 0.845 161 L CB 0.978 42.967 42.059 -0.117 0.000 1.119 161 L HN 0.781 nan 8.230 nan 0.000 0.464 162 S N 0.994 116.668 115.700 -0.044 0.000 2.580 162 S HA -0.024 4.449 4.470 0.005 0.000 0.266 162 S C 0.952 175.593 174.600 0.068 0.000 1.354 162 S CA -0.413 57.798 58.200 0.018 0.000 1.008 162 S CB 1.008 64.215 63.200 0.011 0.000 0.898 162 S HN 0.759 nan 8.310 nan 0.000 0.555 163 E N 0.797 121.040 120.200 0.072 0.000 2.097 163 E HA -0.221 4.133 4.350 0.005 0.000 0.196 163 E C 2.229 178.868 176.600 0.066 0.000 1.000 163 E CA 1.725 58.171 56.400 0.077 0.000 0.804 163 E CB -0.303 29.429 29.700 0.053 0.000 0.740 163 E HN 0.871 nan 8.360 nan 0.000 0.454 164 S N 0.153 115.878 115.700 0.041 0.000 2.406 164 S HA -0.087 4.387 4.470 0.005 0.000 0.228 164 S C 1.801 176.418 174.600 0.029 0.000 1.020 164 S CA 0.585 58.799 58.200 0.023 0.000 0.965 164 S CB -0.051 63.148 63.200 -0.001 0.000 0.798 164 S HN 0.079 nan 8.310 nan 0.000 0.488 165 K N 1.462 121.897 120.400 0.058 0.000 2.057 165 K HA -0.028 4.296 4.320 0.005 0.000 0.207 165 K C 2.170 178.925 176.600 0.258 0.000 1.049 165 K CA 1.557 57.927 56.287 0.138 0.000 0.931 165 K CB -0.508 32.107 32.500 0.190 0.000 0.714 165 K HN 0.651 nan 8.250 nan 0.000 0.440 166 E N 0.969 121.287 120.200 0.196 0.000 2.085 166 E HA -0.214 4.140 4.350 0.005 0.000 0.194 166 E C 2.231 178.935 176.600 0.175 0.000 0.994 166 E CA 1.217 57.743 56.400 0.210 0.000 0.801 166 E CB -0.054 29.755 29.700 0.182 0.000 0.743 166 E HN 0.379 nan 8.360 nan 0.000 0.453 167 Q N 0.651 120.516 119.800 0.108 0.000 2.050 167 Q HA -0.190 4.153 4.340 0.005 0.000 0.202 167 Q C 2.080 178.100 176.000 0.034 0.000 0.980 167 Q CA 1.422 57.262 55.803 0.061 0.000 0.840 167 Q CB -0.079 28.677 28.738 0.029 0.000 0.898 167 Q HN 0.325 nan 8.270 nan 0.000 0.424 168 E N 0.049 120.242 120.200 -0.012 0.000 2.077 168 E HA -0.157 4.196 4.350 0.005 0.000 0.193 168 E C 1.738 178.232 176.600 -0.177 0.000 0.989 168 E CA 0.933 57.249 56.400 -0.140 0.000 0.800 168 E CB -0.104 29.441 29.700 -0.258 0.000 0.746 168 E HN 0.248 nan 8.360 nan 0.000 0.452 169 F N 0.855 120.793 119.950 -0.021 0.000 2.186 169 F HA -0.041 4.489 4.527 0.005 0.000 0.299 169 F C 2.443 178.346 175.800 0.172 0.000 1.090 169 F CA 1.222 59.241 58.000 0.033 0.000 1.307 169 F CB -0.920 38.153 39.000 0.122 0.000 1.019 169 F HN 0.057 nan 8.300 nan 0.000 0.489 170 G N 0.308 109.293 108.800 0.308 0.000 2.553 170 G HA2 -0.320 3.644 3.960 0.005 0.000 0.218 170 G HA3 -0.320 3.644 3.960 0.005 0.000 0.218 170 G C 1.763 176.733 174.900 0.117 0.000 1.195 170 G CA 1.210 46.424 45.100 0.190 0.000 0.779 170 G HN 0.272 nan 8.290 nan 0.000 0.577 171 K N -0.243 120.184 120.400 0.046 0.000 2.044 171 K HA -0.087 4.237 4.320 0.005 0.000 0.210 171 K C 2.421 179.015 176.600 -0.010 0.000 1.049 171 K CA 1.276 57.561 56.287 -0.003 0.000 0.927 171 K CB -0.409 32.068 32.500 -0.038 0.000 0.713 171 K HN 0.283 nan 8.250 nan 0.000 0.443 172 L N 0.474 121.673 121.223 -0.041 0.000 2.012 172 L HA -0.147 4.196 4.340 0.005 0.000 0.210 172 L C 1.883 178.780 176.870 0.045 0.000 1.073 172 L CA 1.779 56.572 54.840 -0.079 0.000 0.748 172 L CB -0.459 41.459 42.059 -0.234 0.000 0.891 172 L HN 0.024 nan 8.230 nan 0.000 0.431 173 F N -0.156 119.931 119.950 0.228 0.000 2.558 173 F HA -0.037 4.493 4.527 0.005 0.000 0.298 173 F C 2.738 178.560 175.800 0.037 0.000 1.119 173 F CA 0.885 59.049 58.000 0.273 0.000 1.451 173 F CB -1.033 38.073 39.000 0.177 0.000 1.091 173 F HN 0.326 nan 8.300 nan 0.000 0.563 174 S N 0.974 116.735 115.700 0.101 0.000 2.399 174 S HA -0.278 4.195 4.470 0.005 0.000 0.231 174 S C 2.026 176.597 174.600 -0.049 0.000 1.022 174 S CA 1.356 59.535 58.200 -0.035 0.000 0.983 174 S CB -0.759 62.417 63.200 -0.039 0.000 0.803 174 S HN 0.613 nan 8.310 nan 0.000 0.480 175 K N 0.400 120.750 120.400 -0.083 0.000 2.147 175 K HA -0.134 4.189 4.320 0.005 0.000 0.205 175 K C 1.682 178.160 176.600 -0.205 0.000 1.049 175 K CA 1.508 57.682 56.287 -0.189 0.000 0.936 175 K CB -0.632 31.687 32.500 -0.301 0.000 0.722 175 K HN 0.525 nan 8.250 nan 0.000 0.446 176 Y N 0.550 120.921 120.300 0.119 0.000 2.286 176 Y HA -0.023 4.530 4.550 0.005 0.000 0.293 176 Y C 2.185 178.165 175.900 0.134 0.000 1.124 176 Y CA 0.277 58.478 58.100 0.170 0.000 1.178 176 Y CB -0.132 38.449 38.460 0.202 0.000 1.010 176 Y HN 0.003 nan 8.280 nan 0.000 0.536 177 L N 0.443 121.734 121.223 0.114 0.000 2.131 177 L HA -0.117 4.227 4.340 0.005 0.000 0.210 177 L C 2.352 179.217 176.870 -0.009 0.000 1.092 177 L CA 1.665 56.458 54.840 -0.079 0.000 0.759 177 L CB -0.832 40.975 42.059 -0.421 0.000 0.903 177 L HN 0.162 nan 8.230 nan 0.000 0.435 178 A N -1.335 121.481 122.820 -0.008 0.000 2.024 178 A HA -0.195 4.128 4.320 0.005 0.000 0.220 178 A C 1.064 178.666 177.584 0.029 0.000 1.164 178 A CA 1.256 53.291 52.037 -0.004 0.000 0.643 178 A CB -0.740 18.247 19.000 -0.022 0.000 0.806 178 A HN 0.508 nan 8.150 nan 0.000 0.451 179 D N -1.259 119.188 120.400 0.078 0.000 2.295 179 D HA 0.333 4.977 4.640 0.005 0.000 0.248 179 D C -1.849 174.510 176.300 0.098 0.000 1.154 179 D CA -2.377 51.681 54.000 0.096 0.000 0.857 179 D CB 1.309 42.199 40.800 0.150 0.000 1.117 179 D HN -0.054 nan 8.370 nan 0.000 0.468 180 P HA -0.132 nan 4.420 nan 0.000 0.219 180 P C 1.070 178.407 177.300 0.062 0.000 1.146 180 P CA 1.041 64.170 63.100 0.048 0.000 0.808 180 P CB 0.074 31.791 31.700 0.029 0.000 0.779 181 S N -2.769 112.980 115.700 0.082 0.000 2.555 181 S HA 0.007 4.480 4.470 0.005 0.000 0.230 181 S C 0.853 175.530 174.600 0.128 0.000 0.978 181 S CA 0.078 58.330 58.200 0.087 0.000 0.934 181 S CB -0.902 62.350 63.200 0.088 0.000 0.766 181 S HN 0.028 nan 8.310 nan 0.000 0.533 182 N N 1.490 120.294 118.700 0.172 0.000 2.443 182 N HA 0.579 5.322 4.740 0.005 0.000 0.295 182 N C -1.325 174.299 175.510 0.190 0.000 1.076 182 N CA -0.570 52.622 53.050 0.236 0.000 0.919 182 N CB 1.691 40.389 38.487 0.353 0.000 1.176 182 N HN 0.267 nan 8.380 nan 0.000 0.487 183 L N 1.909 123.226 121.223 0.157 0.000 2.356 183 L HA 0.567 4.911 4.340 0.005 0.000 0.277 183 L C -1.522 175.380 176.870 0.054 0.000 0.996 183 L CA -0.472 54.438 54.840 0.116 0.000 0.822 183 L CB 0.703 42.790 42.059 0.047 0.000 1.256 183 L HN 0.372 nan 8.230 nan 0.000 0.413 184 F N 5.011 124.953 119.950 -0.013 0.000 2.391 184 F HA 0.462 4.992 4.527 0.005 0.000 0.359 184 F C 0.071 175.834 175.800 -0.063 0.000 1.122 184 F CA -0.649 57.324 58.000 -0.045 0.000 1.120 184 F CB 1.542 40.456 39.000 -0.143 0.000 1.142 184 F HN 0.132 nan 8.300 nan 0.000 0.483 185 V N 5.559 125.481 119.914 0.012 0.000 2.364 185 V HA 0.249 4.373 4.120 0.005 0.000 0.272 185 V C -0.196 175.851 176.094 -0.077 0.000 1.036 185 V CA -0.663 61.586 62.300 -0.086 0.000 0.880 185 V CB 1.210 32.951 31.823 -0.136 0.000 0.991 185 V HN 0.402 nan 8.190 nan 0.000 0.460 186 V N 4.512 124.395 119.914 -0.052 0.000 2.333 186 V HA 0.320 4.443 4.120 0.005 0.000 0.274 186 V C 0.474 176.576 176.094 0.013 0.000 1.028 186 V CA -0.155 62.143 62.300 -0.003 0.000 0.851 186 V CB 1.615 33.450 31.823 0.021 0.000 1.000 186 V HN 0.839 nan 8.190 nan 0.000 0.456 187 S N 4.118 119.859 115.700 0.068 0.000 2.465 187 S HA 0.628 5.101 4.470 0.005 0.000 0.279 187 S C -0.197 174.638 174.600 0.392 0.000 1.201 187 S CA -0.107 58.288 58.200 0.323 0.000 1.053 187 S CB 0.705 64.201 63.200 0.494 0.000 0.953 187 S HN 0.872 nan 8.310 nan 0.000 0.488 188 S N 3.551 119.471 115.700 0.366 0.000 2.535 188 S HA 0.431 4.904 4.470 0.005 0.000 0.272 188 S C -1.893 172.765 174.600 0.098 0.000 1.149 188 S CA -0.796 57.532 58.200 0.212 0.000 0.888 188 S CB 1.082 64.306 63.200 0.040 0.000 1.110 188 S HN 0.744 nan 8.310 nan 0.000 0.463 189 D N 1.617 121.998 120.400 -0.031 0.000 2.387 189 D HA 0.587 5.230 4.640 0.005 0.000 0.255 189 D C -0.122 176.229 176.300 0.084 0.000 1.081 189 D CA -0.139 53.934 54.000 0.122 0.000 0.994 189 D CB 0.491 41.358 40.800 0.111 0.000 1.127 189 D HN 0.316 nan 8.370 nan 0.000 0.513 190 F N -0.357 119.612 119.950 0.031 0.000 2.616 190 F HA 0.223 4.753 4.527 0.005 0.000 0.278 190 F C 0.840 176.653 175.800 0.021 0.000 1.125 190 F CA -0.916 57.120 58.000 0.059 0.000 1.056 190 F CB 0.102 39.154 39.000 0.088 0.000 1.992 190 F HN 0.191 nan 8.300 nan 0.000 0.571 191 C N 2.975 122.422 119.300 0.244 0.000 2.298 191 C HA -0.051 4.412 4.460 0.005 0.000 0.395 191 C C 0.141 175.121 174.990 -0.018 0.000 1.526 191 C CA -0.040 59.078 59.018 0.166 0.000 1.458 191 C CB -2.129 25.793 27.740 0.303 0.000 2.506 191 C HN 0.412 nan 8.230 nan 0.000 0.604 192 H N 4.837 123.780 119.070 -0.212 0.000 2.761 192 H HA 0.202 4.761 4.556 0.005 0.000 0.284 192 H C -0.451 174.856 175.328 -0.034 0.000 1.105 192 H CA -0.030 55.687 56.048 -0.552 0.000 1.352 192 H CB 0.491 29.494 29.762 -1.265 0.000 1.423 192 H HN 0.833 nan 8.280 nan 0.000 0.464 193 W N 3.278 124.730 121.300 0.253 0.000 2.475 193 W HA 0.462 5.125 4.660 0.005 0.000 0.317 193 W C -0.282 176.581 176.519 0.573 0.000 1.046 193 W CA 0.157 57.787 57.345 0.475 0.000 1.215 193 W CB 1.590 31.241 29.460 0.319 0.000 1.335 193 W HN 0.839 nan 8.180 nan 0.000 0.471 194 G N 3.395 112.206 108.800 0.017 0.000 2.333 194 G HA2 -0.115 3.848 3.960 0.005 0.000 0.330 194 G HA3 -0.115 3.848 3.960 0.005 0.000 0.330 194 G C -0.029 174.786 174.900 -0.142 0.000 1.465 194 G CA -0.792 44.266 45.100 -0.071 0.000 0.996 194 G HN 0.357 nan 8.290 nan 0.000 0.655 195 Q N -0.171 119.542 119.800 -0.146 0.000 2.181 195 Q HA -0.167 4.176 4.340 0.005 0.000 0.205 195 Q C 2.672 178.604 176.000 -0.113 0.000 0.980 195 Q CA 2.010 57.749 55.803 -0.107 0.000 0.862 195 Q CB -0.102 28.598 28.738 -0.064 0.000 0.905 195 Q HN 0.771 nan 8.270 nan 0.000 0.429 196 R N -0.625 119.745 120.500 -0.217 0.000 2.193 196 R HA -0.084 4.260 4.340 0.005 0.000 0.229 196 R C 1.279 177.370 176.300 -0.349 0.000 1.110 196 R CA 1.419 57.318 56.100 -0.336 0.000 0.988 196 R CB -0.579 29.419 30.300 -0.504 0.000 0.871 196 R HN 0.155 nan 8.270 nan 0.000 0.458 197 F N 0.559 120.540 119.950 0.050 0.000 2.653 197 F HA 0.401 4.932 4.527 0.005 0.000 0.304 197 F C 0.076 175.911 175.800 0.058 0.000 1.092 197 F CA -0.910 57.133 58.000 0.073 0.000 1.279 197 F CB 0.339 39.421 39.000 0.136 0.000 1.044 197 F HN -0.195 nan 8.300 nan 0.000 0.564 198 R N 0.264 120.848 120.500 0.139 0.000 3.322 198 R HA -0.272 4.072 4.340 0.005 0.000 0.253 198 R C -1.292 175.099 176.300 0.152 0.000 0.987 198 R CA 0.459 56.611 56.100 0.086 0.000 0.666 198 R CB -2.326 28.015 30.300 0.070 0.000 1.072 198 R HN 0.426 nan 8.270 nan 0.000 0.447 199 Y N -0.337 119.928 120.300 -0.058 0.000 2.307 199 Y HA 0.269 4.822 4.550 0.006 0.000 0.323 199 Y C -0.196 175.437 175.900 -0.445 0.000 1.100 199 Y CA -0.543 57.496 58.100 -0.101 0.000 1.140 199 Y CB 1.553 40.022 38.460 0.015 0.000 1.159 199 Y HN 0.123 nan 8.280 nan 0.000 0.436 200 S N 4.012 119.264 115.700 -0.747 0.000 3.021 200 S HA 0.143 4.616 4.470 0.005 0.000 0.252 200 S C -0.647 173.966 174.600 0.021 0.000 0.996 200 S CA -0.434 57.361 58.200 -0.676 0.000 1.084 200 S CB -0.637 62.361 63.200 -0.337 0.000 1.021 200 S HN 0.563 nan 8.310 nan 0.000 0.566 201 Y N 2.509 122.590 120.300 -0.364 0.000 2.811 201 Y HA 0.338 4.891 4.550 0.005 0.000 0.334 201 Y C -0.628 175.610 175.900 0.563 0.000 1.247 201 Y CA 0.269 58.413 58.100 0.073 0.000 1.526 201 Y CB 0.199 38.629 38.460 -0.050 0.000 1.284 201 Y HN 0.484 nan 8.280 nan 0.000 0.586 202 Y N 6.342 126.280 120.300 -0.603 0.000 2.330 202 Y HA 0.256 4.809 4.550 0.005 0.000 0.324 202 Y C -1.699 173.856 175.900 -0.575 0.000 1.093 202 Y CA -1.660 56.209 58.100 -0.386 0.000 1.103 202 Y CB 0.858 39.355 38.460 0.060 0.000 1.183 202 Y HN 0.684 nan 8.280 nan 0.000 0.433 203 D N 4.986 124.833 120.400 -0.922 0.000 2.428 203 D HA 0.108 4.751 4.640 0.005 0.000 0.221 203 D C 0.793 176.519 176.300 -0.957 0.000 1.123 203 D CA 0.046 53.642 54.000 -0.674 0.000 0.869 203 D CB 1.110 41.782 40.800 -0.213 0.000 1.032 203 D HN 0.902 nan 8.370 nan 0.000 0.506 204 E N 2.000 121.631 120.200 -0.948 0.000 2.268 204 E HA -0.168 4.185 4.350 0.005 0.000 0.195 204 E C 1.282 177.665 176.600 -0.361 0.000 0.995 204 E CA 0.796 56.750 56.400 -0.742 0.000 0.836 204 E CB 0.285 29.810 29.700 -0.293 0.000 0.763 204 E HN 0.474 nan 8.360 nan 0.000 0.491 205 S N -0.165 115.358 115.700 -0.296 0.000 2.507 205 S HA -0.093 4.380 4.470 0.005 0.000 0.235 205 S C 1.639 176.093 174.600 -0.245 0.000 0.988 205 S CA 0.426 58.500 58.200 -0.210 0.000 0.944 205 S CB 0.094 63.195 63.200 -0.166 0.000 0.762 205 S HN 0.210 nan 8.310 nan 0.000 0.526 206 Q N 0.889 120.500 119.800 -0.315 0.000 2.398 206 Q HA 0.345 4.688 4.340 0.005 0.000 0.204 206 Q C 1.551 177.408 176.000 -0.237 0.000 0.932 206 Q CA 0.815 56.439 55.803 -0.299 0.000 0.916 206 Q CB -0.025 28.525 28.738 -0.313 0.000 1.024 206 Q HN 0.709 nan 8.270 nan 0.000 0.504 207 G N 0.861 109.543 108.800 -0.197 0.000 2.715 207 G HA2 -0.194 3.769 3.960 0.005 0.000 0.221 207 G HA3 -0.194 3.769 3.960 0.005 0.000 0.221 207 G C -0.640 174.206 174.900 -0.089 0.000 1.204 207 G CA -0.550 44.469 45.100 -0.135 0.000 1.063 207 G HN 0.155 nan 8.290 nan 0.000 0.586 208 E N 0.467 120.522 120.200 -0.242 0.000 2.436 208 E HA 0.186 4.540 4.350 0.005 0.000 0.262 208 E C 1.825 178.227 176.600 -0.330 0.000 1.063 208 E CA 0.334 56.536 56.400 -0.329 0.000 0.944 208 E CB 0.755 30.117 29.700 -0.564 0.000 0.950 208 E HN 0.412 nan 8.360 nan 0.000 0.444 209 I N 1.529 121.870 120.570 -0.383 0.000 2.194 209 I HA -0.373 3.800 4.170 0.005 0.000 0.246 209 I C 2.315 178.193 176.117 -0.398 0.000 1.093 209 I CA 1.627 62.626 61.300 -0.503 0.000 1.355 209 I CB -0.521 36.896 38.000 -0.971 0.000 1.046 209 I HN 0.630 nan 8.210 nan 0.000 0.413 210 Y N 0.718 120.840 120.300 -0.296 0.000 2.256 210 Y HA -0.154 4.399 4.550 0.005 0.000 0.288 210 Y C 2.462 178.308 175.900 -0.090 0.000 1.155 210 Y CA 0.792 58.778 58.100 -0.190 0.000 1.203 210 Y CB -0.773 37.609 38.460 -0.130 0.000 0.980 210 Y HN -0.081 nan 8.280 nan 0.000 0.530 211 R N 0.683 120.826 120.500 -0.596 0.000 2.075 211 R HA -0.132 4.211 4.340 0.005 0.000 0.232 211 R C 2.680 178.885 176.300 -0.157 0.000 1.126 211 R CA 1.269 57.154 56.100 -0.358 0.000 0.963 211 R CB -1.221 28.803 30.300 -0.461 0.000 0.858 211 R HN 0.522 nan 8.270 nan 0.000 0.435 212 S N 0.683 116.290 115.700 -0.155 0.000 2.368 212 S HA -0.069 4.404 4.470 0.005 0.000 0.225 212 S C 2.077 176.704 174.600 0.045 0.000 1.030 212 S CA 0.871 59.030 58.200 -0.068 0.000 0.999 212 S CB -0.116 63.017 63.200 -0.112 0.000 0.844 212 S HN 0.229 nan 8.310 nan 0.000 0.459 213 I N 1.327 121.893 120.570 -0.006 0.000 2.179 213 I HA -0.153 4.021 4.170 0.005 0.000 0.242 213 I C 2.728 178.927 176.117 0.137 0.000 1.088 213 I CA 1.756 63.114 61.300 0.095 0.000 1.357 213 I CB -0.487 37.524 38.000 0.018 0.000 1.051 213 I HN 0.476 nan 8.210 nan 0.000 0.409 214 E N 0.526 120.794 120.200 0.113 0.000 2.058 214 E HA -0.353 4.001 4.350 0.005 0.000 0.194 214 E C 2.215 178.739 176.600 -0.127 0.000 0.997 214 E CA 1.860 58.262 56.400 0.004 0.000 0.801 214 E CB -0.126 29.614 29.700 0.068 0.000 0.746 214 E HN 0.505 nan 8.360 nan 0.000 0.450 215 H N 0.621 119.617 119.070 -0.122 0.000 2.319 215 H HA -0.111 4.448 4.556 0.005 0.000 0.299 215 H C 2.149 177.424 175.328 -0.089 0.000 1.092 215 H CA 1.867 57.843 56.048 -0.120 0.000 1.302 215 H CB -0.350 29.356 29.762 -0.093 0.000 1.373 215 H HN 0.185 nan 8.280 nan 0.000 0.497 216 L N 0.019 121.235 121.223 -0.012 0.000 2.012 216 L HA -0.203 4.140 4.340 0.005 0.000 0.210 216 L C 1.636 178.530 176.870 0.041 0.000 1.073 216 L CA 2.139 56.976 54.840 -0.005 0.000 0.748 216 L CB -0.405 41.770 42.059 0.194 0.000 0.891 216 L HN 0.396 nan 8.230 nan 0.000 0.431 217 D N 0.014 120.436 120.400 0.035 0.000 2.097 217 D HA -0.109 4.534 4.640 0.005 0.000 0.195 217 D C 1.143 177.279 176.300 -0.274 0.000 0.989 217 D CA 0.908 54.920 54.000 0.020 0.000 0.827 217 D CB 0.055 40.868 40.800 0.023 0.000 0.966 217 D HN 0.334 nan 8.370 nan 0.000 0.456 223 I N 2.532 123.033 120.570 -0.116 0.000 2.252 223 I HA -0.127 4.046 4.170 0.005 0.000 0.245 223 I C 1.959 178.032 176.117 -0.074 0.000 1.102 223 I CA 1.392 62.649 61.300 -0.072 0.000 1.385 223 I CB -0.276 37.684 38.000 -0.067 0.000 1.064 223 I HN 0.288 nan 8.210 nan 0.000 0.414 224 I N 0.713 121.200 120.570 -0.140 0.000 2.208 224 I HA -0.310 3.864 4.170 0.005 0.000 0.245 224 I C 2.320 178.348 176.117 -0.149 0.000 1.097 224 I CA 1.600 62.747 61.300 -0.255 0.000 1.363 224 I CB -0.424 37.397 38.000 -0.299 0.000 1.051 224 I HN 0.255 nan 8.210 nan 0.000 0.413 225 E N 0.244 120.460 120.200 0.027 0.000 2.265 225 E HA -0.228 4.125 4.350 0.005 0.000 0.196 225 E C 1.931 178.558 176.600 0.045 0.000 0.996 225 E CA 0.658 57.122 56.400 0.107 0.000 0.832 225 E CB -0.027 29.777 29.700 0.174 0.000 0.756 225 E HN 0.452 nan 8.360 nan 0.000 0.491 226 Q N -0.058 119.746 119.800 0.006 0.000 2.488 226 Q HA 0.014 4.357 4.340 0.005 0.000 0.211 226 Q C 0.682 176.678 176.000 -0.007 0.000 0.967 226 Q CA 0.369 56.173 55.803 0.003 0.000 0.926 226 Q CB -0.123 28.615 28.738 -0.001 0.000 0.992 226 Q HN 0.354 nan 8.270 nan 0.000 0.506 227 L N 1.474 122.677 121.223 -0.034 0.000 3.597 227 L HA -0.219 4.125 4.340 0.005 0.000 0.440 227 L C -0.312 176.533 176.870 -0.040 0.000 1.277 227 L CA 0.313 55.121 54.840 -0.054 0.000 0.852 227 L CB -1.605 40.441 42.059 -0.022 0.000 1.708 227 L HN 0.082 nan 8.230 nan 0.000 0.885 228 D N 0.506 120.885 120.400 -0.034 0.000 2.440 228 D HA 0.326 4.969 4.640 0.005 0.000 0.252 228 D C -1.231 175.097 176.300 0.047 0.000 1.180 228 D CA -1.833 52.172 54.000 0.008 0.000 0.894 228 D CB 1.699 42.511 40.800 0.020 0.000 1.111 228 D HN -0.065 nan 8.370 nan 0.000 0.544 229 P HA -0.086 nan 4.420 nan 0.000 0.220 229 P C 1.485 178.867 177.300 0.137 0.000 1.152 229 P CA 0.302 63.466 63.100 0.107 0.000 0.812 229 P CB 0.768 32.508 31.700 0.067 0.000 0.792 230 V N 0.418 120.383 119.914 0.085 0.000 2.379 230 V HA -0.155 3.968 4.120 0.005 0.000 0.245 230 V C 2.966 179.106 176.094 0.077 0.000 1.044 230 V CA 2.276 64.616 62.300 0.068 0.000 1.036 230 V CB -1.525 30.322 31.823 0.041 0.000 0.664 230 V HN 0.220 nan 8.190 nan 0.000 0.453 231 S N -0.584 115.168 115.700 0.087 0.000 2.382 231 S HA -0.205 4.268 4.470 0.005 0.000 0.228 231 S C 1.903 176.599 174.600 0.161 0.000 1.027 231 S CA 1.692 59.950 58.200 0.097 0.000 0.991 231 S CB -0.422 62.824 63.200 0.076 0.000 0.823 231 S HN 0.548 nan 8.310 nan 0.000 0.469 232 F N 2.798 122.760 119.950 0.021 0.000 2.102 232 F HA -0.077 4.453 4.527 0.005 0.000 0.298 232 F C 2.650 178.512 175.800 0.103 0.000 1.105 232 F CA 1.876 59.904 58.000 0.046 0.000 1.239 232 F CB -0.931 38.069 39.000 0.000 0.000 0.991 232 F HN 0.375 nan 8.300 nan 0.000 0.474 233 S N 0.140 115.846 115.700 0.009 0.000 2.402 233 S HA -0.184 4.289 4.470 0.005 0.000 0.229 233 S C 1.819 176.354 174.600 -0.108 0.000 1.021 233 S CA 1.147 59.280 58.200 -0.112 0.000 0.974 233 S CB -0.828 62.357 63.200 -0.024 0.000 0.800 233 S HN 0.431 nan 8.310 nan 0.000 0.484 234 N N 1.332 120.011 118.700 -0.034 0.000 2.120 234 N HA -0.117 4.626 4.740 0.005 0.000 0.188 234 N C 1.446 176.916 175.510 -0.065 0.000 1.024 234 N CA 1.648 54.668 53.050 -0.049 0.000 0.852 234 N CB -0.885 37.597 38.487 -0.009 0.000 1.003 234 N HN 0.679 nan 8.380 nan 0.000 0.424 235 Y N 1.802 122.026 120.300 -0.127 0.000 2.114 235 Y HA -0.150 4.403 4.550 0.005 0.000 0.282 235 Y C 2.141 177.931 175.900 -0.183 0.000 1.165 235 Y CA 1.471 59.524 58.100 -0.078 0.000 1.148 235 Y CB -0.489 37.952 38.460 -0.031 0.000 0.972 235 Y HN -0.023 nan 8.280 nan 0.000 0.504 236 L N 0.150 121.146 121.223 -0.378 0.000 2.056 236 L HA -0.205 4.138 4.340 0.005 0.000 0.207 236 L C 2.423 178.974 176.870 -0.532 0.000 1.078 236 L CA 1.687 56.217 54.840 -0.517 0.000 0.749 236 L CB -0.523 41.249 42.059 -0.478 0.000 0.901 236 L HN 0.133 nan 8.230 nan 0.000 0.433 237 K N -0.112 120.039 120.400 -0.416 0.000 2.211 237 K HA -0.177 4.146 4.320 0.005 0.000 0.203 237 K C 2.103 178.297 176.600 -0.677 0.000 1.050 237 K CA 0.958 56.986 56.287 -0.432 0.000 0.945 237 K CB 0.043 32.420 32.500 -0.205 0.000 0.732 237 K HN 0.204 nan 8.250 nan 0.000 0.451 238 K N -0.026 119.996 120.400 -0.628 0.000 2.029 238 K HA -0.068 4.255 4.320 0.005 0.000 0.205 238 K C 1.306 177.366 176.600 -0.899 0.000 1.042 238 K CA 1.154 57.007 56.287 -0.724 0.000 0.949 238 K CB 0.126 32.175 32.500 -0.752 0.000 0.740 238 K HN 0.067 nan 8.250 nan 0.000 0.442 239 Y N -0.652 119.286 120.300 -0.603 0.000 2.458 239 Y HA 0.156 4.709 4.550 0.005 0.000 0.254 239 Y C -0.245 175.508 175.900 -0.245 0.000 1.120 239 Y CA 0.191 57.992 58.100 -0.498 0.000 1.282 239 Y CB 0.107 38.188 38.460 -0.632 0.000 1.109 239 Y HN 0.236 nan 8.280 nan 0.000 0.526 240 H N -0.150 118.826 119.070 -0.155 0.000 2.741 240 H HA -0.256 4.303 4.556 0.005 0.000 0.305 240 H C 0.247 175.403 175.328 -0.286 0.000 1.169 240 H CA 0.588 56.544 56.048 -0.153 0.000 1.144 240 H CB -1.840 27.910 29.762 -0.020 0.000 1.397 240 H HN 0.452 nan 8.280 nan 0.000 0.409 241 N N 1.136 119.647 118.700 -0.314 0.000 2.412 241 N HA -0.005 4.738 4.740 0.005 0.000 0.254 241 N C 0.429 175.673 175.510 -0.445 0.000 1.232 241 N CA 0.600 53.403 53.050 -0.413 0.000 0.880 241 N CB 0.585 38.963 38.487 -0.182 0.000 1.076 241 N HN 0.392 nan 8.380 nan 0.000 0.458 242 T N 2.475 116.682 114.554 -0.578 0.000 4.309 242 T HA 0.249 4.602 4.350 0.005 0.000 0.242 242 T C 0.467 175.044 174.700 -0.205 0.000 1.142 242 T CA -0.290 61.571 62.100 -0.400 0.000 1.042 242 T CB -0.949 67.660 68.868 -0.431 0.000 1.366 242 T HN 0.330 nan 8.240 nan 0.000 0.942 243 I N 2.285 122.729 120.570 -0.209 0.000 2.312 243 I HA 0.130 4.303 4.170 0.005 0.000 0.291 243 I C 1.782 177.781 176.117 -0.196 0.000 1.031 243 I CA -1.055 60.110 61.300 -0.224 0.000 1.293 243 I CB 0.855 38.682 38.000 -0.288 0.000 1.403 243 I HN 0.666 nan 8.210 nan 0.000 0.484 244 C N 2.468 121.699 119.300 -0.115 0.000 2.450 244 C HA 0.079 4.543 4.460 0.005 0.000 0.279 244 C C 1.710 176.677 174.990 -0.038 0.000 1.335 244 C CA 0.316 59.285 59.018 -0.082 0.000 1.749 244 C CB -1.432 26.345 27.740 0.062 0.000 1.963 244 C HN 0.846 nan 8.230 nan 0.000 0.501 245 G N 1.228 110.035 108.800 0.011 0.000 4.125 245 G HA2 0.314 4.277 3.960 0.005 0.000 0.301 245 G HA3 0.314 4.277 3.960 0.005 0.000 0.301 245 G C 1.362 176.255 174.900 -0.013 0.000 1.273 245 G CA -0.231 44.890 45.100 0.036 0.000 1.095 245 G HN 0.767 nan 8.290 nan 0.000 0.582 246 R N -0.814 119.634 120.500 -0.087 0.000 2.120 246 R HA -0.095 4.248 4.340 0.005 0.000 0.234 246 R C 1.510 177.779 176.300 -0.050 0.000 1.123 246 R CA 1.042 57.122 56.100 -0.034 0.000 0.975 246 R CB -0.523 29.638 30.300 -0.233 0.000 0.866 246 R HN 0.340 nan 8.270 nan 0.000 0.446 247 H N 1.181 120.290 119.070 0.064 0.000 2.307 247 H HA 0.058 4.617 4.556 0.005 0.000 0.303 247 H C -0.604 174.750 175.328 0.043 0.000 1.073 247 H CA 0.922 56.999 56.048 0.049 0.000 1.338 247 H CB -1.401 28.362 29.762 0.001 0.000 1.389 247 H HN 0.202 nan 8.280 nan 0.000 0.503 248 P HA -0.129 nan 4.420 nan 0.000 0.216 248 P C 1.849 179.166 177.300 0.027 0.000 1.153 248 P CA 1.168 64.307 63.100 0.065 0.000 0.858 248 P CB -0.197 31.537 31.700 0.057 0.000 0.789 249 I N -0.583 119.991 120.570 0.006 0.000 2.127 249 I HA -0.211 3.962 4.170 0.005 0.000 0.241 249 I C 2.611 178.677 176.117 -0.085 0.000 1.075 249 I CA 2.007 63.243 61.300 -0.107 0.000 1.334 249 I CB -1.435 36.432 38.000 -0.222 0.000 1.040 249 I HN 0.004 nan 8.210 nan 0.000 0.405 250 G N 0.417 109.264 108.800 0.078 0.000 2.469 250 G HA2 -0.206 3.757 3.960 0.005 0.000 0.220 250 G HA3 -0.206 3.757 3.960 0.005 0.000 0.220 250 G C 1.705 176.660 174.900 0.091 0.000 1.136 250 G CA 1.048 46.229 45.100 0.135 0.000 0.759 250 G HN 0.263 nan 8.290 nan 0.000 0.562 251 V N 0.689 120.663 119.914 0.100 0.000 2.295 251 V HA -0.154 3.969 4.120 0.005 0.000 0.246 251 V C 2.676 178.792 176.094 0.037 0.000 1.049 251 V CA 1.719 64.093 62.300 0.124 0.000 1.024 251 V CB -0.523 31.402 31.823 0.170 0.000 0.648 251 V HN 0.382 nan 8.190 nan 0.000 0.447 252 L N -0.336 120.862 121.223 -0.043 0.000 2.042 252 L HA -0.153 4.190 4.340 0.005 0.000 0.210 252 L C 2.183 178.975 176.870 -0.129 0.000 1.076 252 L CA 1.883 56.645 54.840 -0.131 0.000 0.749 252 L CB -0.512 41.456 42.059 -0.151 0.000 0.893 252 L HN 0.211 nan 8.230 nan 0.000 0.432 253 L N -0.495 120.657 121.223 -0.118 0.000 2.046 253 L HA -0.199 4.144 4.340 0.005 0.000 0.208 253 L C 2.388 179.230 176.870 -0.047 0.000 1.077 253 L CA 1.333 56.109 54.840 -0.106 0.000 0.747 253 L CB -0.855 41.133 42.059 -0.117 0.000 0.896 253 L HN 0.389 nan 8.230 nan 0.000 0.432 254 N N 0.270 118.966 118.700 -0.006 0.000 2.166 254 N HA -0.157 4.586 4.740 0.005 0.000 0.186 254 N C 1.894 177.400 175.510 -0.007 0.000 1.019 254 N CA 1.484 54.541 53.050 0.011 0.000 0.856 254 N CB -0.104 38.412 38.487 0.048 0.000 0.993 254 N HN 0.331 nan 8.380 nan 0.000 0.426 255 A N 1.543 124.348 122.820 -0.024 0.000 1.902 255 A HA -0.079 4.244 4.320 0.005 0.000 0.217 255 A C 2.308 179.841 177.584 -0.085 0.000 1.181 255 A CA 0.877 52.877 52.037 -0.062 0.000 0.623 255 A CB -0.603 18.315 19.000 -0.138 0.000 0.818 255 A HN 0.167 nan 8.150 nan 0.000 0.443 256 I N 0.259 120.773 120.570 -0.094 0.000 2.179 256 I HA -0.250 3.924 4.170 0.005 0.000 0.242 256 I C 2.898 178.985 176.117 -0.050 0.000 1.088 256 I CA 1.891 63.144 61.300 -0.079 0.000 1.357 256 I CB -0.522 37.431 38.000 -0.079 0.000 1.051 256 I HN 0.563 nan 8.210 nan 0.000 0.409 257 T N -1.924 112.607 114.554 -0.039 0.000 2.867 257 T HA -0.202 4.152 4.350 0.005 0.000 0.268 257 T C 1.702 176.389 174.700 -0.022 0.000 1.057 257 T CA 1.424 63.510 62.100 -0.023 0.000 1.136 257 T CB -0.259 68.601 68.868 -0.013 0.000 0.874 257 T HN 0.232 nan 8.240 nan 0.000 0.466 258 E N 1.145 121.330 120.200 -0.026 0.000 2.106 258 E HA 0.033 4.386 4.350 0.005 0.000 0.192 258 E C 2.039 178.621 176.600 -0.031 0.000 0.984 258 E CA 0.847 57.231 56.400 -0.026 0.000 0.806 258 E CB -0.606 29.078 29.700 -0.026 0.000 0.750 258 E HN 0.596 nan 8.360 nan 0.000 0.458 259 L N 0.062 121.262 121.223 -0.038 0.000 2.109 259 L HA -0.160 4.183 4.340 0.005 0.000 0.207 259 L C 2.556 179.410 176.870 -0.025 0.000 1.086 259 L CA 1.234 56.051 54.840 -0.037 0.000 0.760 259 L CB -0.488 41.541 42.059 -0.049 0.000 0.910 259 L HN 0.226 nan 8.230 nan 0.000 0.437 260 Q N 0.348 120.135 119.800 -0.021 0.000 2.096 260 Q HA -0.247 4.097 4.340 0.005 0.000 0.204 260 Q C 2.100 178.094 176.000 -0.010 0.000 0.982 260 Q CA 1.574 57.370 55.803 -0.012 0.000 0.850 260 Q CB -0.121 28.612 28.738 -0.008 0.000 0.901 260 Q HN 0.439 nan 8.270 nan 0.000 0.422 261 K N 0.334 120.726 120.400 -0.013 0.000 2.360 261 K HA -0.068 4.255 4.320 0.005 0.000 0.201 261 K C 0.989 177.581 176.600 -0.013 0.000 1.046 261 K CA 0.706 56.986 56.287 -0.012 0.000 0.945 261 K CB 0.098 32.590 32.500 -0.014 0.000 0.750 261 K HN 0.164 nan 8.250 nan 0.000 0.464 262 N N 0.126 118.817 118.700 -0.015 0.000 2.270 262 N HA 0.073 4.816 4.740 0.005 0.000 0.198 262 N C 0.351 175.854 175.510 -0.011 0.000 1.117 262 N CA 0.668 53.709 53.050 -0.015 0.000 0.845 262 N CB 1.170 39.644 38.487 -0.021 0.000 0.980 262 N HN 0.263 nan 8.380 nan 0.000 0.486 268 F N 3.190 123.091 119.950 -0.081 0.000 2.420 268 F HA 0.738 5.268 4.527 0.005 0.000 0.342 268 F C 0.250 175.970 175.800 -0.133 0.000 1.113 268 F CA 0.334 58.246 58.000 -0.147 0.000 1.059 268 F CB 1.789 40.678 39.000 -0.184 0.000 1.128 268 F HN 0.956 nan 8.300 nan 0.000 0.475 269 S N 5.186 120.552 115.700 -0.556 0.000 2.557 269 S HA 0.581 5.054 4.470 0.005 0.000 0.291 269 S C -1.022 173.313 174.600 -0.443 0.000 1.116 269 S CA -0.723 57.319 58.200 -0.264 0.000 0.992 269 S CB 0.722 63.838 63.200 -0.140 0.000 1.028 269 S HN 0.423 nan 8.310 nan 0.000 0.484 270 F N 2.446 122.388 119.950 -0.013 0.000 2.471 270 F HA 0.355 4.885 4.527 0.006 0.000 0.353 270 F C 1.062 176.820 175.800 -0.070 0.000 1.113 270 F CA -0.608 57.384 58.000 -0.015 0.000 1.262 270 F CB 0.771 39.778 39.000 0.010 0.000 1.146 270 F HN 0.450 nan 8.300 nan 0.000 0.578 271 L N 1.781 123.050 121.223 0.077 0.000 2.749 271 L HA 0.243 4.586 4.340 0.005 0.000 0.242 271 L C -0.224 176.607 176.870 -0.065 0.000 1.103 271 L CA 0.294 55.139 54.840 0.007 0.000 0.906 271 L CB -0.944 41.117 42.059 0.004 0.000 1.228 271 L HN 0.669 nan 8.230 nan 0.000 0.517 272 N N -0.783 117.892 118.700 -0.043 0.000 2.504 272 N HA 0.323 5.066 4.740 0.005 0.000 0.268 272 N C -1.780 173.747 175.510 0.028 0.000 1.184 272 N CA -0.444 52.502 53.050 -0.174 0.000 0.875 272 N CB 1.745 39.860 38.487 -0.620 0.000 1.630 272 N HN -0.041 nan 8.380 nan 0.000 0.486 273 Y N 1.840 122.066 120.300 -0.124 0.000 2.470 273 Y HA 0.783 5.336 4.550 0.005 0.000 0.341 273 Y C -1.631 174.236 175.900 -0.054 0.000 1.021 273 Y CA -0.535 57.503 58.100 -0.105 0.000 1.025 273 Y CB 1.673 40.044 38.460 -0.147 0.000 1.266 273 Y HN 0.773 nan 8.280 nan 0.000 0.448 274 A N 5.067 127.489 122.820 -0.663 0.000 2.549 274 A HA 0.689 5.012 4.320 0.005 0.000 0.297 274 A C -1.864 175.383 177.584 -0.562 0.000 1.061 274 A CA -0.892 50.900 52.037 -0.408 0.000 0.690 274 A CB 2.027 20.985 19.000 -0.069 0.000 1.287 274 A HN 0.753 nan 8.150 nan 0.000 0.402 275 Q N 0.474 120.064 119.800 -0.349 0.000 2.365 275 Q HA 0.429 4.772 4.340 0.005 0.000 0.269 275 Q C 0.998 176.931 176.000 -0.111 0.000 1.061 275 Q CA -0.166 55.456 55.803 -0.302 0.000 0.816 275 Q CB 2.049 30.660 28.738 -0.211 0.000 1.325 275 Q HN 0.977 nan 8.270 nan 0.000 0.446 276 S N 0.737 116.372 115.700 -0.109 0.000 2.383 276 S HA -0.134 4.339 4.470 0.005 0.000 0.229 276 S C 0.878 175.513 174.600 0.059 0.000 1.030 276 S CA 1.226 59.477 58.200 0.086 0.000 1.002 276 S CB -0.101 63.118 63.200 0.033 0.000 0.829 276 S HN 0.664 nan 8.310 nan 0.000 0.467 277 S N -0.758 114.939 115.700 -0.004 0.000 2.688 277 S HA 0.509 4.982 4.470 0.005 0.000 0.275 277 S C -1.760 172.796 174.600 -0.073 0.000 1.175 277 S CA -1.127 57.061 58.200 -0.020 0.000 0.818 277 S CB 1.286 64.497 63.200 0.017 0.000 1.157 277 S HN 0.308 nan 8.310 nan 0.000 0.482 278 Q N 0.538 120.260 119.800 -0.129 0.000 2.400 278 Q HA 0.401 4.745 4.340 0.005 0.000 0.255 278 Q C -0.969 174.970 176.000 -0.101 0.000 1.008 278 Q CA -0.579 55.092 55.803 -0.220 0.000 0.841 278 Q CB 1.075 29.468 28.738 -0.574 0.000 1.220 278 Q HN 0.686 nan 8.270 nan 0.000 0.474 279 C N 2.523 121.800 119.300 -0.039 0.000 2.633 279 C HA 0.087 4.551 4.460 0.005 0.000 0.415 279 C C 1.562 176.496 174.990 -0.093 0.000 1.393 279 C CA 0.107 59.072 59.018 -0.088 0.000 1.700 279 C CB -0.511 27.078 27.740 -0.250 0.000 2.541 279 C HN 0.888 nan 8.230 nan 0.000 0.603 280 R N 1.355 121.788 120.500 -0.112 0.000 2.435 280 R HA 0.150 4.493 4.340 0.005 0.000 0.221 280 R C -0.006 176.141 176.300 -0.255 0.000 0.885 280 R CA 0.042 56.059 56.100 -0.138 0.000 1.018 280 R CB 0.253 30.529 30.300 -0.040 0.000 1.259 280 R HN 0.671 nan 8.270 nan 0.000 0.597 281 N N -0.878 117.705 118.700 -0.196 0.000 2.453 281 N HA 0.101 4.844 4.740 0.005 0.000 0.290 281 N C -0.067 175.372 175.510 -0.120 0.000 1.250 281 N CA -0.500 52.443 53.050 -0.177 0.000 0.815 281 N CB 0.533 39.011 38.487 -0.014 0.000 1.381 281 N HN -0.001 nan 8.380 nan 0.000 0.510 282 W N 0.324 121.677 121.300 0.090 0.000 2.699 282 W HA 0.024 4.688 4.660 0.005 0.000 0.249 282 W C 1.454 178.060 176.519 0.146 0.000 1.280 282 W CA 0.052 57.499 57.345 0.171 0.000 1.345 282 W CB 0.235 29.742 29.460 0.077 0.000 1.128 282 W HN 0.333 nan 8.180 nan 0.000 0.642 283 Q N -0.085 119.874 119.800 0.266 0.000 2.392 283 Q HA 0.048 4.391 4.340 0.005 0.000 0.203 283 Q C -0.124 175.969 176.000 0.156 0.000 0.917 283 Q CA 0.728 56.635 55.803 0.174 0.000 0.939 283 Q CB -0.323 28.485 28.738 0.117 0.000 1.063 283 Q HN 0.215 nan 8.270 nan 0.000 0.516 284 D N 1.449 121.966 120.400 0.196 0.000 2.354 284 D HA 0.302 4.946 4.640 0.005 0.000 0.247 284 D C 0.159 176.642 176.300 0.306 0.000 1.138 284 D CA 0.102 54.215 54.000 0.188 0.000 0.958 284 D CB 1.190 42.062 40.800 0.119 0.000 1.144 284 D HN 0.035 nan 8.370 nan 0.000 0.458 285 S N -1.163 114.692 115.700 0.258 0.000 2.556 285 S HA 0.763 5.236 4.470 0.005 0.000 0.271 285 S C -0.808 173.977 174.600 0.309 0.000 1.135 285 S CA -0.822 57.595 58.200 0.361 0.000 0.858 285 S CB 1.727 65.049 63.200 0.203 0.000 1.114 285 S HN 0.473 nan 8.310 nan 0.000 0.468 286 S N 0.147 116.081 115.700 0.390 0.000 2.596 286 S HA 0.828 5.301 4.470 0.005 0.000 0.270 286 S C -1.350 173.292 174.600 0.070 0.000 1.155 286 S CA -0.830 57.477 58.200 0.178 0.000 0.827 286 S CB 1.132 64.375 63.200 0.072 0.000 1.130 286 S HN 1.082 nan 8.310 nan 0.000 0.467 287 V N 1.465 121.256 119.914 -0.204 0.000 2.604 287 V HA 0.698 4.821 4.120 0.005 0.000 0.305 287 V C -0.133 175.493 176.094 -0.780 0.000 1.043 287 V CA -0.566 61.396 62.300 -0.563 0.000 0.888 287 V CB 1.878 33.292 31.823 -0.682 0.000 0.995 287 V HN 0.993 nan 8.190 nan 0.000 0.429 288 S N 2.742 118.046 115.700 -0.660 0.000 2.608 288 S HA 0.818 5.291 4.470 0.005 0.000 0.291 288 S C -1.389 172.861 174.600 -0.584 0.000 1.146 288 S CA -0.393 57.448 58.200 -0.600 0.000 1.043 288 S CB 1.042 64.168 63.200 -0.122 0.000 1.037 288 S HN 0.540 nan 8.310 nan 0.000 0.520 289 Y N 0.277 120.491 120.300 -0.143 0.000 2.442 289 Y HA 0.692 5.246 4.550 0.005 0.000 0.344 289 Y C -0.011 175.858 175.900 -0.051 0.000 0.976 289 Y CA -1.140 56.949 58.100 -0.019 0.000 1.040 289 Y CB 1.597 40.025 38.460 -0.054 0.000 1.228 289 Y HN 0.766 nan 8.280 nan 0.000 0.451 290 A N 1.583 124.545 122.820 0.237 0.000 2.422 290 A HA 0.950 5.274 4.320 0.005 0.000 0.302 290 A C -1.395 176.389 177.584 0.335 0.000 1.041 290 A CA -0.589 51.533 52.037 0.142 0.000 0.708 290 A CB 1.109 19.869 19.000 -0.400 0.000 1.257 290 A HN 0.963 nan 8.150 nan 0.000 0.414 291 A N 1.120 124.125 122.820 0.309 0.000 2.318 291 A HA 0.903 5.226 4.320 0.005 0.000 0.317 291 A C 0.152 177.825 177.584 0.147 0.000 1.159 291 A CA 0.068 52.234 52.037 0.213 0.000 0.799 291 A CB 1.178 20.243 19.000 0.108 0.000 1.194 291 A HN 2.119 nan 8.150 nan 0.000 0.479 292 G N -0.266 108.486 108.800 -0.079 0.000 2.695 292 G HA2 0.842 4.805 3.960 0.005 0.000 0.290 292 G HA3 0.842 4.805 3.960 0.005 0.000 0.290 292 G C -0.970 173.509 174.900 -0.702 0.000 1.410 292 G CA 0.014 44.776 45.100 -0.563 0.000 0.844 292 G HN 1.722 nan 8.290 nan 0.000 0.478 293 A N -0.391 121.705 122.820 -1.206 0.000 2.449 293 A HA 0.724 5.048 4.320 0.005 0.000 0.302 293 A C -1.408 175.456 177.584 -1.200 0.000 1.048 293 A CA -0.593 50.901 52.037 -0.905 0.000 0.708 293 A CB 1.964 20.679 19.000 -0.474 0.000 1.274 293 A HN 1.364 nan 8.150 nan 0.000 0.410 294 L N 1.372 122.248 121.223 -0.578 0.000 2.312 294 L HA 0.739 5.082 4.340 0.005 0.000 0.281 294 L C -0.264 176.470 176.870 -0.226 0.000 1.070 294 L CA 0.689 55.383 54.840 -0.244 0.000 0.805 294 L CB 1.504 43.587 42.059 0.042 0.000 1.174 294 L HN 0.640 nan 8.230 nan 0.000 0.434 295 T N 4.449 118.861 114.554 -0.237 0.000 2.840 295 T HA 0.480 4.833 4.350 0.005 0.000 0.287 295 T C -0.763 173.659 174.700 -0.464 0.000 0.991 295 T CA -0.394 61.538 62.100 -0.281 0.000 0.964 295 T CB 1.437 70.170 68.868 -0.226 0.000 0.954 295 T HN 0.337 nan 8.240 nan 0.000 0.438 296 V N 4.685 124.379 119.914 -0.367 0.000 2.465 296 V HA 0.364 4.487 4.120 0.005 0.000 0.279 296 V C -0.015 175.843 176.094 -0.394 0.000 1.045 296 V CA -0.513 61.575 62.300 -0.354 0.000 0.938 296 V CB 0.587 32.318 31.823 -0.153 0.000 0.986 296 V HN 0.880 nan 8.190 nan 0.000 0.467 297 H N 0.000 119.060 119.070 -0.017 0.000 2.539 297 H HA 0.000 4.559 4.556 0.005 0.000 0.296 297 H CA 0.000 56.039 56.048 -0.014 0.000 1.023 297 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 297 H HN 0.000 nan 8.280 nan 0.000 0.496