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 1jsn_1_A DATA FIRST_RESID 1 DATA SEQUENCE DQICIGYHAN NSTEQVDTIM EKNVTVTHAQ DILEKTHNGK LcDLNGVKPL DATA SEQUENCE ILRDcSVAGW LLGNPMcDEF LNVPEWSYIV EKDNPVNGLc YPENFNDYEE DATA SEQUENCE LKHLLSSTNH FEKIRIIPRS SWSNHDASSG VSSAcPYNGR SSFFRNVVWL DATA SEQUENCE IKKNNAYPTI KRSYNNTNQE DLLILWGIHH PNDAAEQTKL YQNPTTYVSV DATA SEQUENCE GTSTLNQRSV PEIATRPKVN GQSGRMEFFW TILKPNDAIN FESNGNFIAP DATA SEQUENCE EYAYKIVKKG GSAIMKSGLE YGNcNTKcQT PMGAINSSMP FHNIHPLTIG DATA SEQUENCE EcPKYVKSGR LVLATGLRNV P 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.299 176.300 -0.002 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 2 Q N 0.380 120.179 119.800 -0.002 0.000 2.575 2 Q HA 0.743 5.083 4.340 0.000 0.000 0.290 2 Q C -1.705 174.294 176.000 -0.003 0.000 0.963 2 Q CA -1.154 54.648 55.803 -0.002 0.000 0.783 2 Q CB 2.193 30.929 28.738 -0.003 0.000 1.467 2 Q HN 0.374 nan 8.270 nan 0.000 0.402 3 I N 0.874 121.444 120.570 -0.002 0.000 2.436 3 I HA 0.539 4.709 4.170 0.000 0.000 0.289 3 I C -1.582 174.534 176.117 -0.002 0.000 1.010 3 I CA -0.601 60.699 61.300 -0.001 0.000 1.098 3 I CB 1.661 39.663 38.000 0.002 0.000 1.266 3 I HN 0.890 nan 8.210 nan 0.000 0.434 4 C N 7.434 126.730 119.300 -0.005 0.000 2.417 4 C HA 0.587 5.047 4.460 0.000 0.000 0.324 4 C C -0.090 174.896 174.990 -0.005 0.000 1.240 4 C CA -0.988 58.025 59.018 -0.009 0.000 1.632 4 C CB 0.848 28.575 27.740 -0.021 0.000 2.241 4 C HN 0.472 nan 8.230 nan 0.000 0.499 5 I N 3.022 123.594 120.570 0.003 0.000 2.396 5 I HA 0.623 4.793 4.170 0.000 0.000 0.292 5 I C 0.760 176.883 176.117 0.010 0.000 0.999 5 I CA 0.971 62.283 61.300 0.019 0.000 1.310 5 I CB 0.802 38.825 38.000 0.039 0.000 1.404 5 I HN 0.968 nan 8.210 nan 0.000 0.496 6 G N 5.959 114.770 108.800 0.018 0.000 2.663 6 G HA2 0.648 4.608 3.960 0.000 0.000 0.299 6 G HA3 0.648 4.608 3.960 0.000 0.000 0.299 6 G C -2.002 172.941 174.900 0.071 0.000 1.372 6 G CA -0.458 44.613 45.100 -0.048 0.000 0.781 6 G HN 0.482 nan 8.290 nan 0.000 0.491 7 Y N -1.907 118.418 120.300 0.043 0.000 2.553 7 Y HA 0.760 5.310 4.550 0.000 0.000 0.347 7 Y C -0.086 175.868 175.900 0.090 0.000 1.019 7 Y CA -1.591 56.552 58.100 0.072 0.000 1.032 7 Y CB 0.745 39.243 38.460 0.063 0.000 1.284 7 Y HN 0.830 nan 8.280 nan 0.000 0.466 8 H N 1.481 120.688 119.070 0.229 0.000 3.058 8 H HA 0.465 5.021 4.556 0.000 0.000 0.347 8 H C -0.790 174.646 175.328 0.180 0.000 1.087 8 H CA 1.121 57.267 56.048 0.162 0.000 1.375 8 H CB 0.458 30.327 29.762 0.177 0.000 1.312 8 H HN 1.059 nan 8.280 nan 0.000 0.607 9 A N 3.811 126.249 122.820 -0.636 0.000 2.589 9 A HA 0.503 4.823 4.320 0.000 0.000 0.296 9 A C -1.171 176.093 177.584 -0.533 0.000 1.062 9 A CA -0.357 51.455 52.037 -0.375 0.000 0.686 9 A CB 1.378 20.282 19.000 -0.161 0.000 1.282 9 A HN 1.013 nan 8.150 nan 0.000 0.404 10 N N -0.113 118.418 118.700 -0.282 0.000 3.439 10 N HA 0.266 5.006 4.740 0.000 0.000 0.313 10 N C -0.411 175.039 175.510 -0.099 0.000 1.598 10 N CA -0.169 52.773 53.050 -0.180 0.000 0.830 10 N CB 0.084 38.504 38.487 -0.113 0.000 1.849 10 N HN 0.427 nan 8.380 nan 0.000 0.598 11 N N -1.148 117.513 118.700 -0.065 0.000 2.322 11 N HA 0.037 4.777 4.740 0.000 0.000 0.194 11 N C -0.253 175.230 175.510 -0.046 0.000 1.126 11 N CA -0.204 52.818 53.050 -0.045 0.000 0.845 11 N CB -0.332 38.138 38.487 -0.028 0.000 0.976 11 N HN 0.490 nan 8.380 nan 0.000 0.475 12 S N 0.002 115.661 115.700 -0.068 0.000 2.558 12 S HA -0.031 4.439 4.470 0.000 0.000 0.293 12 S C 1.058 175.630 174.600 -0.047 0.000 1.292 12 S CA 0.334 58.491 58.200 -0.071 0.000 1.063 12 S CB 0.434 63.557 63.200 -0.128 0.000 0.831 12 S HN 0.452 nan 8.310 nan 0.000 0.499 13 T N 3.260 117.794 114.554 -0.032 0.000 3.001 13 T HA 0.166 4.516 4.350 0.000 0.000 0.251 13 T C 0.145 174.835 174.700 -0.017 0.000 1.040 13 T CA -0.204 61.884 62.100 -0.021 0.000 0.985 13 T CB -0.191 68.668 68.868 -0.015 0.000 1.011 13 T HN 0.706 nan 8.240 nan 0.000 0.509 14 E N 2.416 122.605 120.200 -0.018 0.000 2.568 14 E HA 0.014 4.364 4.350 0.000 0.000 0.262 14 E C -0.295 176.301 176.600 -0.007 0.000 0.961 14 E CA 0.909 57.304 56.400 -0.009 0.000 0.945 14 E CB 0.408 30.105 29.700 -0.005 0.000 0.924 14 E HN 0.615 nan 8.360 nan 0.000 0.467 15 Q N 0.737 120.535 119.800 -0.003 0.000 2.347 15 Q HA 0.464 4.804 4.340 0.000 0.000 0.271 15 Q C -0.475 175.524 176.000 -0.002 0.000 1.064 15 Q CA -0.705 55.096 55.803 -0.003 0.000 0.800 15 Q CB 2.362 31.097 28.738 -0.006 0.000 1.304 15 Q HN 0.449 nan 8.270 nan 0.000 0.438 16 V N -1.877 118.035 119.914 -0.002 0.000 3.158 16 V HA 0.694 4.814 4.120 0.000 0.000 0.315 16 V C -0.927 175.162 176.094 -0.009 0.000 1.148 16 V CA -0.757 61.541 62.300 -0.003 0.000 1.042 16 V CB 2.328 34.152 31.823 0.002 0.000 1.101 16 V HN 0.608 nan 8.190 nan 0.000 0.448 17 D N 0.395 120.787 120.400 -0.013 0.000 2.433 17 D HA 0.797 5.437 4.640 0.000 0.000 0.236 17 D C -0.320 175.970 176.300 -0.016 0.000 1.026 17 D CA 0.144 54.134 54.000 -0.016 0.000 0.884 17 D CB 2.273 43.060 40.800 -0.022 0.000 1.384 17 D HN 1.168 nan 8.370 nan 0.000 0.477 18 T N -2.410 112.134 114.554 -0.016 0.000 2.838 18 T HA 0.469 4.819 4.350 0.000 0.000 0.292 18 T C 1.423 176.113 174.700 -0.017 0.000 1.113 18 T CA -0.668 61.423 62.100 -0.016 0.000 1.008 18 T CB 0.622 69.482 68.868 -0.014 0.000 1.259 18 T HN 0.194 nan 8.240 nan 0.000 0.520 19 I N 0.395 120.955 120.570 -0.016 0.000 2.179 19 I HA -0.147 4.023 4.170 0.000 0.000 0.242 19 I C 2.613 178.721 176.117 -0.014 0.000 1.088 19 I CA 1.632 62.922 61.300 -0.016 0.000 1.357 19 I CB -0.326 37.665 38.000 -0.015 0.000 1.051 19 I HN 0.584 nan 8.210 nan 0.000 0.409 20 M N -0.798 118.794 119.600 -0.013 0.000 2.435 20 M HA 0.043 4.523 4.480 0.000 0.000 0.265 20 M C 0.678 176.971 176.300 -0.011 0.000 1.104 20 M CA 0.795 56.088 55.300 -0.011 0.000 1.140 20 M CB 0.133 32.727 32.600 -0.011 0.000 1.372 20 M HN 0.152 nan 8.290 nan 0.000 0.456 21 E N 1.035 121.228 120.200 -0.012 0.000 2.278 21 E HA 0.288 4.638 4.350 0.000 0.000 0.272 21 E C -1.302 175.291 176.600 -0.012 0.000 0.890 21 E CA -0.440 55.953 56.400 -0.011 0.000 0.770 21 E CB 1.869 31.563 29.700 -0.010 0.000 1.212 21 E HN 0.044 nan 8.360 nan 0.000 0.415 22 K N 2.658 123.051 120.400 -0.012 0.000 2.098 22 K HA 0.321 4.641 4.320 0.000 0.000 0.261 22 K C -0.341 176.252 176.600 -0.011 0.000 0.987 22 K CA -0.803 55.476 56.287 -0.012 0.000 0.916 22 K CB 0.610 33.102 32.500 -0.013 0.000 1.039 22 K HN 0.538 nan 8.250 nan 0.000 0.455 23 N N 0.154 118.848 118.700 -0.011 0.000 2.727 23 N HA -0.153 4.587 4.740 0.000 0.000 0.251 23 N C -1.117 174.389 175.510 -0.008 0.000 1.040 23 N CA 0.376 53.420 53.050 -0.009 0.000 0.712 23 N CB -1.290 37.191 38.487 -0.009 0.000 0.912 23 N HN 0.217 nan 8.380 nan 0.000 0.545 24 V N 0.906 120.816 119.914 -0.008 0.000 2.488 24 V HA 0.169 4.289 4.120 0.000 0.000 0.277 24 V C 1.003 177.094 176.094 -0.006 0.000 1.046 24 V CA -0.242 62.054 62.300 -0.007 0.000 0.986 24 V CB 1.469 33.288 31.823 -0.008 0.000 0.989 24 V HN 0.281 nan 8.190 nan 0.000 0.475 25 T N 5.476 120.026 114.554 -0.006 0.000 2.851 25 T HA 0.474 4.824 4.350 0.000 0.000 0.298 25 T C -0.094 174.602 174.700 -0.007 0.000 0.977 25 T CA -0.277 61.818 62.100 -0.009 0.000 1.126 25 T CB 1.026 69.888 68.868 -0.011 0.000 0.916 25 T HN 0.744 nan 8.240 nan 0.000 0.529 26 V N 0.475 120.384 119.914 -0.009 0.000 2.962 26 V HA 0.607 4.727 4.120 0.000 0.000 0.313 26 V C 1.284 177.357 176.094 -0.034 0.000 1.099 26 V CA -0.538 61.761 62.300 -0.002 0.000 0.971 26 V CB 1.315 33.150 31.823 0.019 0.000 1.028 26 V HN 0.870 nan 8.190 nan 0.000 0.430 27 T N 0.280 114.812 114.554 -0.036 0.000 2.720 27 T HA -0.087 4.263 4.350 0.000 0.000 0.268 27 T C 0.553 174.919 174.700 -0.556 0.000 1.037 27 T CA 1.929 63.891 62.100 -0.230 0.000 1.144 27 T CB -0.660 68.186 68.868 -0.036 0.000 0.864 27 T HN 0.977 nan 8.240 nan 0.000 0.444 28 H N 0.136 119.243 119.070 0.061 0.000 2.865 28 H HA 0.783 5.339 4.556 0.000 0.000 0.362 28 H C -0.651 174.693 175.328 0.027 0.000 1.114 28 H CA -0.397 55.676 56.048 0.042 0.000 1.208 28 H CB 1.937 31.720 29.762 0.034 0.000 1.727 28 H HN 0.537 nan 8.280 nan 0.000 0.534 29 A N 2.148 125.043 122.820 0.126 0.000 2.549 29 A HA 0.563 4.883 4.320 0.000 0.000 0.297 29 A C -1.361 176.262 177.584 0.066 0.000 1.061 29 A CA -0.799 51.285 52.037 0.078 0.000 0.690 29 A CB 2.085 21.113 19.000 0.046 0.000 1.287 29 A HN 0.631 nan 8.150 nan 0.000 0.402 30 Q N 1.437 121.270 119.800 0.055 0.000 2.333 30 Q HA 0.346 4.687 4.340 0.000 0.000 0.265 30 Q C -1.294 174.735 176.000 0.048 0.000 0.989 30 Q CA -0.631 55.201 55.803 0.049 0.000 0.842 30 Q CB 1.385 30.150 28.738 0.045 0.000 1.262 30 Q HN 0.779 nan 8.270 nan 0.000 0.451 31 D N 3.526 123.953 120.400 0.047 0.000 2.341 31 D HA 0.149 4.789 4.640 0.000 0.000 0.245 31 D C 0.508 176.850 176.300 0.069 0.000 1.106 31 D CA -0.086 53.944 54.000 0.050 0.000 0.905 31 D CB 0.854 41.680 40.800 0.043 0.000 1.202 31 D HN 0.707 nan 8.370 nan 0.000 0.426 32 I N 0.008 120.635 120.570 0.096 0.000 4.390 32 I HA 0.301 4.471 4.170 0.000 0.000 0.334 32 I C -0.682 175.561 176.117 0.211 0.000 1.379 32 I CA -0.496 60.895 61.300 0.151 0.000 1.197 32 I CB 0.459 38.587 38.000 0.213 0.000 1.396 32 I HN 0.049 nan 8.210 nan 0.000 0.511 33 L N 2.409 123.718 121.223 0.144 0.000 2.294 33 L HA 0.571 4.911 4.340 0.000 0.000 0.283 33 L C -0.159 176.785 176.870 0.124 0.000 1.015 33 L CA -0.227 54.699 54.840 0.143 0.000 0.831 33 L CB 1.165 43.260 42.059 0.060 0.000 1.217 33 L HN 0.127 nan 8.230 nan 0.000 0.420 34 E N 3.774 124.071 120.200 0.162 0.000 2.180 34 E HA 0.218 4.568 4.350 0.000 0.000 0.283 34 E C -0.353 176.341 176.600 0.156 0.000 1.061 34 E CA 0.374 56.858 56.400 0.141 0.000 0.861 34 E CB 0.755 30.545 29.700 0.149 0.000 1.056 34 E HN 0.576 nan 8.360 nan 0.000 0.407 35 K N 2.461 122.928 120.400 0.111 0.000 2.414 35 K HA 0.167 4.487 4.320 0.000 0.000 0.204 35 K C -0.282 176.381 176.600 0.105 0.000 1.026 35 K CA 0.065 56.421 56.287 0.116 0.000 1.108 35 K CB 0.706 33.254 32.500 0.080 0.000 0.855 35 K HN 0.589 nan 8.250 nan 0.000 0.517 36 T N -1.032 113.570 114.554 0.080 0.000 2.906 36 T HA 0.492 4.843 4.350 0.000 0.000 0.295 36 T C -0.567 174.164 174.700 0.052 0.000 1.061 36 T CA -0.913 61.199 62.100 0.019 0.000 1.000 36 T CB 1.407 70.249 68.868 -0.044 0.000 1.103 36 T HN 0.314 nan 8.240 nan 0.000 0.486 37 H N 0.234 119.294 119.070 -0.017 0.000 2.949 37 H HA 0.698 5.254 4.556 0.000 0.000 0.310 37 H C 0.444 175.751 175.328 -0.036 0.000 1.405 37 H CA -0.952 55.071 56.048 -0.041 0.000 1.253 37 H CB 0.757 30.485 29.762 -0.055 0.000 1.932 37 H HN 0.522 nan 8.280 nan 0.000 0.602 38 N N -0.699 118.031 118.700 0.050 0.000 2.203 38 N HA 0.129 4.869 4.740 0.000 0.000 0.207 38 N C 1.017 176.542 175.510 0.024 0.000 1.130 38 N CA 0.136 53.170 53.050 -0.027 0.000 0.861 38 N CB 0.346 38.822 38.487 -0.019 0.000 1.005 38 N HN 1.176 nan 8.380 nan 0.000 0.507 39 G N 0.010 108.950 108.800 0.234 0.000 2.168 39 G HA2 -0.329 3.631 3.960 0.000 0.000 0.257 39 G HA3 -0.329 3.631 3.960 0.000 0.000 0.257 39 G C -0.311 174.627 174.900 0.064 0.000 0.997 39 G CA 0.824 46.039 45.100 0.191 0.000 0.708 39 G HN 0.556 nan 8.290 nan 0.000 0.520 40 K N -1.005 119.413 120.400 0.030 0.000 2.400 40 K HA 0.730 5.050 4.320 0.000 0.000 0.246 40 K C -0.185 176.400 176.600 -0.024 0.000 0.995 40 K CA -1.053 55.218 56.287 -0.027 0.000 0.840 40 K CB 1.802 34.256 32.500 -0.076 0.000 1.293 40 K HN 0.054 nan 8.250 nan 0.000 0.445 41 L N 2.311 123.522 121.223 -0.020 0.000 2.264 41 L HA 0.367 4.707 4.340 0.000 0.000 0.287 41 L C -0.552 176.352 176.870 0.057 0.000 1.039 41 L CA -0.789 54.105 54.840 0.090 0.000 0.829 41 L CB 0.611 42.767 42.059 0.162 0.000 1.211 41 L HN 0.633 nan 8.230 nan 0.000 0.427 42 c N 0.607 119.277 118.600 0.116 0.000 2.380 42 c HA 0.421 4.991 4.570 0.000 0.000 0.393 42 c C 0.393 174.656 174.090 0.288 0.000 1.284 42 c CA -0.871 55.501 56.329 0.072 0.000 2.033 42 c CB 1.271 43.793 42.510 0.021 0.000 2.165 42 c HN 0.607 nan 8.230 nan 0.000 0.540 43 D N 0.472 121.027 120.400 0.258 0.000 2.362 43 D HA 0.426 5.066 4.640 0.000 0.000 0.242 43 D C -0.613 175.809 176.300 0.204 0.000 1.132 43 D CA 0.058 54.204 54.000 0.244 0.000 0.907 43 D CB 0.583 41.499 40.800 0.193 0.000 1.195 43 D HN 0.325 nan 8.370 nan 0.000 0.429 44 L N 3.253 124.597 121.223 0.201 0.000 2.294 44 L HA 0.304 4.644 4.340 0.000 0.000 0.283 44 L C -0.564 176.365 176.870 0.100 0.000 1.015 44 L CA -0.455 54.487 54.840 0.171 0.000 0.831 44 L CB 0.186 42.391 42.059 0.243 0.000 1.217 44 L HN 0.320 nan 8.230 nan 0.000 0.420 45 N N 4.577 123.318 118.700 0.070 0.000 2.705 45 N HA -0.221 4.519 4.740 0.000 0.000 0.255 45 N C 1.008 176.542 175.510 0.040 0.000 1.008 45 N CA 1.190 54.267 53.050 0.045 0.000 0.742 45 N CB -1.063 37.446 38.487 0.036 0.000 0.906 45 N HN 1.178 nan 8.380 nan 0.000 0.541 46 G N -2.762 106.066 108.800 0.047 0.000 2.184 46 G HA2 -0.333 3.627 3.960 0.000 0.000 0.264 46 G HA3 -0.333 3.627 3.960 0.000 0.000 0.264 46 G C 0.032 174.950 174.900 0.030 0.000 0.975 46 G CA 0.460 45.582 45.100 0.038 0.000 0.642 46 G HN 0.531 nan 8.290 nan 0.000 0.536 47 V N 1.362 121.298 119.914 0.036 0.000 2.417 47 V HA 0.503 4.623 4.120 0.000 0.000 0.291 47 V C 0.637 176.739 176.094 0.013 0.000 1.024 47 V CA -0.919 61.386 62.300 0.008 0.000 0.861 47 V CB 1.742 33.564 31.823 -0.001 0.000 0.985 47 V HN 0.373 nan 8.190 nan 0.000 0.436 48 K N 6.910 127.286 120.400 -0.040 0.000 2.185 48 K HA 0.414 4.734 4.320 0.000 0.000 0.271 48 K C -2.365 174.128 176.600 -0.178 0.000 1.013 48 K CA -1.497 54.728 56.287 -0.104 0.000 0.943 48 K CB 1.438 33.796 32.500 -0.236 0.000 0.998 48 K HN 0.418 nan 8.250 nan 0.000 0.468 49 P HA 0.069 nan 4.420 nan 0.000 0.278 49 P C -1.034 176.050 177.300 -0.359 0.000 1.266 49 P CA -0.647 62.141 63.100 -0.521 0.000 0.807 49 P CB 0.694 31.688 31.700 -1.178 0.000 1.094 50 L N 1.973 122.959 121.223 -0.395 0.000 2.261 50 L HA 0.317 4.657 4.340 0.000 0.000 0.289 50 L C -0.524 176.083 176.870 -0.438 0.000 1.059 50 L CA -0.165 54.414 54.840 -0.434 0.000 0.816 50 L CB -0.661 40.955 42.059 -0.739 0.000 1.191 50 L HN 0.133 nan 8.230 nan 0.000 0.431 51 I N 7.190 127.593 120.570 -0.278 0.000 2.306 51 I HA 0.107 4.277 4.170 0.000 0.000 0.288 51 I C 0.945 176.930 176.117 -0.219 0.000 1.036 51 I CA -0.153 61.031 61.300 -0.194 0.000 1.221 51 I CB 1.390 39.352 38.000 -0.063 0.000 1.385 51 I HN 0.761 nan 8.210 nan 0.000 0.472 52 L N 6.211 127.173 121.223 -0.434 0.000 2.395 52 L HA -0.016 4.324 4.340 0.000 0.000 0.218 52 L C 1.517 178.231 176.870 -0.259 0.000 1.130 52 L CA 0.393 54.797 54.840 -0.727 0.000 0.826 52 L CB -0.269 41.398 42.059 -0.652 0.000 0.941 52 L HN 0.716 nan 8.230 nan 0.000 0.451 53 R N -0.389 120.068 120.500 -0.071 0.000 3.951 53 R HA -0.294 4.046 4.340 0.000 0.000 0.335 53 R C 0.597 176.905 176.300 0.013 0.000 0.258 53 R CA 1.930 58.045 56.100 0.026 0.000 1.115 53 R CB -1.405 28.975 30.300 0.134 0.000 0.967 53 R HN 0.184 nan 8.270 nan 0.000 0.574 54 D N 0.342 120.777 120.400 0.060 0.000 2.349 54 D HA 0.206 4.846 4.640 0.000 0.000 0.214 54 D C -0.086 176.240 176.300 0.044 0.000 1.063 54 D CA 0.355 54.383 54.000 0.047 0.000 0.847 54 D CB 0.077 40.914 40.800 0.061 0.000 0.933 54 D HN 0.170 nan 8.370 nan 0.000 0.513 55 c N 1.253 119.867 118.600 0.023 0.000 2.341 55 c HA 0.532 5.102 4.570 0.000 0.000 0.338 55 c C 1.021 175.072 174.090 -0.066 0.000 1.257 55 c CA -0.882 55.450 56.329 0.005 0.000 1.883 55 c CB 1.039 43.574 42.510 0.041 0.000 2.334 55 c HN 0.250 nan 8.230 nan 0.000 0.524 56 S N 1.955 117.650 115.700 -0.008 0.000 2.707 56 S HA 0.391 4.861 4.470 0.000 0.000 0.276 56 S C 0.941 175.555 174.600 0.024 0.000 1.179 56 S CA -0.570 57.628 58.200 -0.003 0.000 0.992 56 S CB 0.607 63.829 63.200 0.037 0.000 1.030 56 S HN 0.486 nan 8.310 nan 0.000 0.554 57 V N 1.326 121.262 119.914 0.037 0.000 2.392 57 V HA -0.178 3.942 4.120 0.000 0.000 0.249 57 V C 2.955 179.022 176.094 -0.046 0.000 1.059 57 V CA 2.403 64.723 62.300 0.034 0.000 1.051 57 V CB -1.862 29.887 31.823 -0.123 0.000 0.658 57 V HN 0.978 nan 8.190 nan 0.000 0.455 58 A N 0.588 123.385 122.820 -0.038 0.000 1.855 58 A HA -0.070 4.250 4.320 0.000 0.000 0.215 58 A C 2.476 180.002 177.584 -0.096 0.000 1.191 58 A CA 1.881 53.799 52.037 -0.199 0.000 0.613 58 A CB -1.365 17.409 19.000 -0.377 0.000 0.829 58 A HN 0.518 nan 8.150 nan 0.000 0.442 59 G N -1.296 107.509 108.800 0.009 0.000 2.469 59 G HA2 -0.309 3.652 3.960 0.000 0.000 0.220 59 G HA3 -0.309 3.652 3.960 0.000 0.000 0.220 59 G C 1.365 176.361 174.900 0.160 0.000 1.136 59 G CA 1.337 46.500 45.100 0.106 0.000 0.759 59 G HN 0.725 nan 8.290 nan 0.000 0.562 60 W N 1.364 122.635 121.300 -0.049 0.000 2.380 60 W HA 0.080 4.740 4.660 0.000 0.000 0.317 60 W C 2.235 178.771 176.519 0.029 0.000 1.196 60 W CA 1.119 58.450 57.345 -0.023 0.000 1.307 60 W CB -0.847 28.508 29.460 -0.176 0.000 1.157 60 W HN 0.131 nan 8.180 nan 0.000 0.483 61 L N 0.501 121.382 121.223 -0.570 0.000 2.131 61 L HA -0.193 4.147 4.340 0.000 0.000 0.210 61 L C 2.485 179.248 176.870 -0.178 0.000 1.092 61 L CA 1.131 55.584 54.840 -0.645 0.000 0.759 61 L CB -0.875 40.735 42.059 -0.748 0.000 0.903 61 L HN 0.061 nan 8.230 nan 0.000 0.435 62 L N -0.512 120.595 121.223 -0.194 0.000 2.446 62 L HA 0.126 4.466 4.340 0.000 0.000 0.219 62 L C 1.098 177.950 176.870 -0.030 0.000 1.116 62 L CA 0.490 55.163 54.840 -0.278 0.000 0.844 62 L CB -0.272 41.292 42.059 -0.826 0.000 0.970 62 L HN 0.475 nan 8.230 nan 0.000 0.457 63 G N 1.474 110.327 108.800 0.089 0.000 2.370 63 G HA2 -0.259 3.701 3.960 0.000 0.000 0.268 63 G HA3 -0.259 3.701 3.960 0.000 0.000 0.268 63 G C -0.074 174.928 174.900 0.169 0.000 1.122 63 G CA -0.131 45.055 45.100 0.143 0.000 0.963 63 G HN 0.349 nan 8.290 nan 0.000 0.500 64 N N 0.542 119.374 118.700 0.219 0.000 2.447 64 N HA 0.183 4.923 4.740 0.000 0.000 0.263 64 N C -0.395 175.133 175.510 0.029 0.000 1.226 64 N CA -1.239 51.878 53.050 0.112 0.000 0.906 64 N CB 1.116 39.695 38.487 0.155 0.000 1.060 64 N HN 0.101 nan 8.380 nan 0.000 0.468 65 P HA -0.116 nan 4.420 nan 0.000 0.218 65 P C 1.222 178.539 177.300 0.029 0.000 1.146 65 P CA 1.296 64.344 63.100 -0.086 0.000 0.813 65 P CB 0.180 31.852 31.700 -0.045 0.000 0.778 66 M N -2.264 117.390 119.600 0.090 0.000 2.659 66 M HA -0.002 4.478 4.480 0.000 0.000 0.243 66 M C 0.498 176.875 176.300 0.127 0.000 1.111 66 M CA 0.724 56.101 55.300 0.127 0.000 1.070 66 M CB -1.106 31.558 32.600 0.107 0.000 1.525 66 M HN 0.018 nan 8.290 nan 0.000 0.517 67 c N 0.376 119.055 118.600 0.132 0.000 2.742 67 c HA 0.178 4.749 4.570 0.000 0.000 0.283 67 c C 1.373 175.552 174.090 0.150 0.000 1.451 67 c CA -0.780 55.682 56.329 0.222 0.000 1.785 67 c CB -0.823 41.880 42.510 0.322 0.000 2.664 67 c HN 0.412 nan 8.230 nan 0.000 0.544 68 D N 1.593 122.008 120.400 0.025 0.000 2.354 68 D HA -0.171 4.469 4.640 0.000 0.000 0.216 68 D C 1.976 178.203 176.300 -0.122 0.000 0.970 68 D CA 1.019 54.995 54.000 -0.041 0.000 0.905 68 D CB -0.089 40.663 40.800 -0.080 0.000 0.903 68 D HN 0.679 nan 8.370 nan 0.000 0.508 69 E N -0.587 119.443 120.200 -0.284 0.000 2.333 69 E HA -0.146 4.204 4.350 0.000 0.000 0.198 69 E C 0.366 176.471 176.600 -0.825 0.000 1.007 69 E CA 0.611 56.623 56.400 -0.647 0.000 0.845 69 E CB 0.024 29.106 29.700 -1.030 0.000 0.766 69 E HN 0.268 nan 8.360 nan 0.000 0.507 70 F N -0.306 119.627 119.950 -0.029 0.000 2.791 70 F HA 0.260 4.787 4.527 0.000 0.000 0.308 70 F C 1.067 176.948 175.800 0.136 0.000 1.138 70 F CA -0.434 57.532 58.000 -0.057 0.000 1.294 70 F CB 0.325 39.169 39.000 -0.261 0.000 0.975 70 F HN -0.066 nan 8.300 nan 0.000 0.512 71 L N 0.187 121.511 121.223 0.168 0.000 2.079 71 L HA -0.152 4.189 4.340 0.000 0.000 0.210 71 L C 0.578 177.548 176.870 0.167 0.000 1.081 71 L CA 1.411 56.334 54.840 0.138 0.000 0.752 71 L CB -0.138 41.921 42.059 -0.000 0.000 0.896 71 L HN 0.251 nan 8.230 nan 0.000 0.433 72 N N -0.161 118.636 118.700 0.162 0.000 2.722 72 N HA 0.156 4.896 4.740 0.000 0.000 0.242 72 N C -0.803 174.831 175.510 0.208 0.000 1.398 72 N CA -0.056 53.112 53.050 0.195 0.000 0.755 72 N CB 1.701 40.248 38.487 0.099 0.000 1.268 72 N HN -0.106 nan 8.380 nan 0.000 0.522 73 V N 0.395 120.489 119.914 0.300 0.000 2.686 73 V HA 0.585 4.705 4.120 0.000 0.000 0.295 73 V C -1.822 174.399 176.094 0.211 0.000 1.055 73 V CA -0.997 61.422 62.300 0.200 0.000 1.050 73 V CB 0.745 32.635 31.823 0.111 0.000 0.984 73 V HN 0.248 nan 8.190 nan 0.000 0.482 74 P HA 0.263 nan 4.420 nan 0.000 0.293 74 P C -0.375 176.663 177.300 -0.438 0.000 1.304 74 P CA -0.618 62.366 63.100 -0.193 0.000 0.767 74 P CB 0.645 32.271 31.700 -0.124 0.000 1.247 75 E N -0.092 119.698 120.200 -0.683 0.000 2.452 75 E HA 0.056 4.406 4.350 0.000 0.000 0.261 75 E C -0.877 175.535 176.600 -0.313 0.000 0.987 75 E CA -0.243 55.765 56.400 -0.655 0.000 0.926 75 E CB 0.098 29.545 29.700 -0.422 0.000 0.934 75 E HN 0.343 nan 8.360 nan 0.000 0.452 76 W N 3.105 124.278 121.300 -0.211 0.000 2.820 76 W HA 0.511 5.172 4.660 0.000 0.000 0.350 76 W C 0.395 176.825 176.519 -0.148 0.000 1.116 76 W CA -0.234 56.985 57.345 -0.211 0.000 1.146 76 W CB 0.280 29.587 29.460 -0.255 0.000 1.433 76 W HN 0.395 nan 8.180 nan 0.000 0.561 77 S N 0.416 116.206 115.700 0.151 0.000 2.438 77 S HA 0.235 4.705 4.470 0.000 0.000 0.220 77 S C 0.106 174.915 174.600 0.348 0.000 1.045 77 S CA 0.861 59.158 58.200 0.161 0.000 0.940 77 S CB -0.795 62.492 63.200 0.146 0.000 0.863 77 S HN 0.727 nan 8.310 nan 0.000 0.539 78 Y N -0.165 120.253 120.300 0.196 0.000 2.698 78 Y HA 0.855 5.405 4.550 0.000 0.000 0.332 78 Y C -0.944 174.897 175.900 -0.097 0.000 1.119 78 Y CA -1.943 56.209 58.100 0.086 0.000 1.109 78 Y CB 0.911 39.378 38.460 0.011 0.000 1.308 78 Y HN 0.031 nan 8.280 nan 0.000 0.499 79 I N 1.903 122.418 120.570 -0.091 0.000 2.545 79 I HA 0.537 4.707 4.170 0.000 0.000 0.292 79 I C -1.328 174.701 176.117 -0.146 0.000 1.040 79 I CA -1.233 59.849 61.300 -0.364 0.000 1.068 79 I CB 2.217 39.875 38.000 -0.570 0.000 1.251 79 I HN 0.418 nan 8.210 nan 0.000 0.424 80 V N 4.945 124.741 119.914 -0.195 0.000 2.540 80 V HA 0.461 4.581 4.120 0.000 0.000 0.302 80 V C -0.407 175.586 176.094 -0.168 0.000 1.035 80 V CA -0.554 61.689 62.300 -0.096 0.000 0.873 80 V CB 1.944 33.757 31.823 -0.018 0.000 0.992 80 V HN 0.760 nan 8.190 nan 0.000 0.428 81 E N 3.407 123.528 120.200 -0.132 0.000 2.293 81 E HA 0.490 4.840 4.350 0.000 0.000 0.270 81 E C -0.851 175.699 176.600 -0.083 0.000 0.879 81 E CA -0.819 55.501 56.400 -0.134 0.000 0.756 81 E CB 2.153 31.770 29.700 -0.139 0.000 1.208 81 E HN 0.614 nan 8.360 nan 0.000 0.428 82 K N 1.839 122.200 120.400 -0.065 0.000 2.132 82 K HA 0.056 4.376 4.320 0.000 0.000 0.240 82 K C 0.425 177.006 176.600 -0.031 0.000 1.036 82 K CA -0.386 55.878 56.287 -0.039 0.000 0.888 82 K CB 0.423 32.908 32.500 -0.024 0.000 1.071 82 K HN 0.485 nan 8.250 nan 0.000 0.502 83 D N 0.724 121.112 120.400 -0.020 0.000 2.117 83 D HA -0.095 4.545 4.640 0.000 0.000 0.198 83 D C -0.026 176.272 176.300 -0.003 0.000 0.982 83 D CA 1.427 55.420 54.000 -0.012 0.000 0.828 83 D CB 0.112 40.909 40.800 -0.006 0.000 0.967 83 D HN 0.393 nan 8.370 nan 0.000 0.464 84 N N 1.209 119.909 118.700 0.001 0.000 2.752 84 N HA 0.225 4.966 4.740 0.000 0.000 0.260 84 N C -2.678 172.837 175.510 0.009 0.000 1.562 84 N CA -0.812 52.244 53.050 0.009 0.000 0.788 84 N CB 1.827 40.321 38.487 0.012 0.000 1.192 84 N HN -0.032 nan 8.380 nan 0.000 0.503 85 P HA -0.072 nan 4.420 nan 0.000 0.264 85 P C 1.483 178.795 177.300 0.021 0.000 1.179 85 P CA -0.151 62.953 63.100 0.008 0.000 0.763 85 P CB 0.990 32.690 31.700 -0.000 0.000 0.806 86 V N -0.117 119.813 119.914 0.027 0.000 2.878 86 V HA 0.063 4.183 4.120 0.000 0.000 0.250 86 V C 0.291 176.410 176.094 0.041 0.000 1.075 86 V CA 0.852 63.171 62.300 0.031 0.000 1.096 86 V CB -0.982 30.859 31.823 0.030 0.000 0.724 86 V HN 0.363 nan 8.190 nan 0.000 0.467 87 N N 1.235 119.965 118.700 0.050 0.000 2.527 87 N HA 0.643 5.383 4.740 0.000 0.000 0.236 87 N C 0.283 175.835 175.510 0.070 0.000 0.999 87 N CA 0.390 53.480 53.050 0.066 0.000 0.935 87 N CB 1.553 40.090 38.487 0.084 0.000 1.132 87 N HN 0.453 nan 8.380 nan 0.000 0.511 88 G N 1.159 110.004 108.800 0.075 0.000 3.088 88 G HA2 0.250 4.210 3.960 0.000 0.000 0.197 88 G HA3 0.250 4.210 3.960 0.000 0.000 0.197 88 G C -0.466 174.525 174.900 0.151 0.000 1.611 88 G CA -0.522 44.619 45.100 0.068 0.000 0.771 88 G HN 0.334 nan 8.290 nan 0.000 0.789 89 L N 3.006 124.321 121.223 0.153 0.000 2.401 89 L HA 0.140 4.480 4.340 0.000 0.000 0.283 89 L C 2.016 179.054 176.870 0.280 0.000 1.151 89 L CA -0.788 54.252 54.840 0.333 0.000 0.942 89 L CB 0.264 42.481 42.059 0.264 0.000 1.283 89 L HN 0.685 nan 8.230 nan 0.000 0.442 90 c N 1.340 120.045 118.600 0.175 0.000 2.413 90 c HA -0.213 4.357 4.570 0.000 0.000 0.276 90 c C 1.270 175.407 174.090 0.080 0.000 1.236 90 c CA -0.003 56.336 56.329 0.016 0.000 1.735 90 c CB -0.977 41.444 42.510 -0.148 0.000 2.031 90 c HN 0.625 nan 8.230 nan 0.000 0.474 91 Y N 5.301 125.603 120.300 0.004 0.000 2.365 91 Y HA 0.427 4.977 4.550 0.000 0.000 0.340 91 Y C -1.827 174.204 175.900 0.218 0.000 1.016 91 Y CA -2.787 55.395 58.100 0.137 0.000 1.196 91 Y CB 0.530 39.121 38.460 0.219 0.000 1.167 91 Y HN 0.247 nan 8.280 nan 0.000 0.509 92 P HA 0.226 nan 4.420 nan 0.000 0.266 92 P C -0.397 177.021 177.300 0.197 0.000 1.193 92 P CA 1.033 64.179 63.100 0.077 0.000 0.770 92 P CB 1.298 32.963 31.700 -0.059 0.000 0.836 93 E N 1.292 121.582 120.200 0.151 0.000 1.018 93 E HA 0.239 4.589 4.350 0.000 0.000 0.173 93 E C -1.582 175.060 176.600 0.070 0.000 2.316 93 E CA -0.559 55.911 56.400 0.117 0.000 1.355 93 E CB -0.596 nan 29.700 nan 0.000 0.989 93 E HN 0.650 nan 8.360 nan 0.000 0.803 94 N N -0.922 117.786 118.700 0.014 0.000 2.405 94 N HA 0.790 5.530 4.740 0.000 0.000 0.285 94 N C -1.392 174.125 175.510 0.011 0.000 1.262 94 N CA -0.633 52.425 53.050 0.013 0.000 0.773 94 N CB 2.041 40.519 38.487 -0.014 0.000 1.490 94 N HN 0.625 nan 8.380 nan 0.000 0.486 95 F N 0.569 120.455 119.950 -0.106 0.000 2.646 95 F HA 0.404 4.931 4.527 0.000 0.000 0.364 95 F C -0.268 175.546 175.800 0.024 0.000 1.137 95 F CA -0.772 57.173 58.000 -0.092 0.000 1.085 95 F CB 0.571 39.401 39.000 -0.284 0.000 1.331 95 F HN 0.379 nan 8.300 nan 0.000 0.472 96 N N 5.177 123.976 118.700 0.165 0.000 2.294 96 N HA -0.109 4.631 4.740 0.000 0.000 0.248 96 N C -0.428 175.384 175.510 0.505 0.000 1.242 96 N CA 0.706 53.900 53.050 0.241 0.000 0.848 96 N CB 0.239 38.794 38.487 0.113 0.000 1.084 96 N HN 0.617 nan 8.380 nan 0.000 0.457 97 D N 0.758 121.386 120.400 0.379 0.000 2.713 97 D HA -0.257 4.383 4.640 0.000 0.000 0.231 97 D C 0.502 177.178 176.300 0.625 0.000 1.173 97 D CA 0.696 54.964 54.000 0.447 0.000 0.628 97 D CB -0.836 40.205 40.800 0.401 0.000 1.033 97 D HN 0.583 nan 8.370 nan 0.000 0.419 98 Y N 0.833 121.320 120.300 0.311 0.000 2.165 98 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 98 Y C 2.018 177.893 175.900 -0.041 0.000 1.155 98 Y CA 2.137 60.251 58.100 0.022 0.000 1.164 98 Y CB 0.066 38.464 38.460 -0.103 0.000 0.978 98 Y HN -0.026 nan 8.280 nan 0.000 0.513 99 E N 0.059 120.268 120.200 0.016 0.000 2.204 99 E HA -0.138 4.212 4.350 0.000 0.000 0.194 99 E C 2.063 178.659 176.600 -0.007 0.000 0.989 99 E CA 1.239 57.581 56.400 -0.097 0.000 0.824 99 E CB -0.164 29.532 29.700 -0.006 0.000 0.756 99 E HN 0.461 nan 8.360 nan 0.000 0.477 100 E N -0.128 120.162 120.200 0.150 0.000 2.152 100 E HA -0.098 4.253 4.350 0.000 0.000 0.192 100 E C 1.916 178.630 176.600 0.190 0.000 0.983 100 E CA 0.337 56.891 56.400 0.255 0.000 0.818 100 E CB -0.057 29.893 29.700 0.416 0.000 0.758 100 E HN 0.187 nan 8.360 nan 0.000 0.467 101 L N 1.668 122.870 121.223 -0.035 0.000 2.072 101 L HA -0.097 4.243 4.340 0.000 0.000 0.205 101 L C 1.910 178.555 176.870 -0.376 0.000 1.079 101 L CA 1.778 56.279 54.840 -0.564 0.000 0.752 101 L CB -0.307 41.140 42.059 -1.021 0.000 0.906 101 L HN -0.117 nan 8.230 nan 0.000 0.436 102 K N -1.338 118.827 120.400 -0.391 0.000 2.097 102 K HA -0.256 4.065 4.320 0.000 0.000 0.206 102 K C 2.155 178.648 176.600 -0.179 0.000 1.049 102 K CA 1.661 57.736 56.287 -0.354 0.000 0.933 102 K CB -0.381 31.850 32.500 -0.448 0.000 0.717 102 K HN 0.483 nan 8.250 nan 0.000 0.442 103 H N 0.714 119.694 119.070 -0.149 0.000 2.423 103 H HA -0.067 4.489 4.556 0.000 0.000 0.297 103 H C 1.879 177.188 175.328 -0.033 0.000 1.075 103 H CA 1.015 57.023 56.048 -0.067 0.000 1.342 103 H CB 0.045 29.796 29.762 -0.019 0.000 1.395 103 H HN 0.066 nan 8.280 nan 0.000 0.530 104 L N 0.190 121.394 121.223 -0.032 0.000 2.017 104 L HA -0.107 4.233 4.340 0.000 0.000 0.208 104 L C 2.063 178.890 176.870 -0.072 0.000 1.073 104 L CA 1.459 56.291 54.840 -0.013 0.000 0.745 104 L CB -0.800 41.279 42.059 0.033 0.000 0.894 104 L HN 0.412 nan 8.230 nan 0.000 0.432 105 L N -0.519 120.625 121.223 -0.130 0.000 2.197 105 L HA -0.284 4.056 4.340 0.000 0.000 0.215 105 L C 2.191 179.002 176.870 -0.098 0.000 1.095 105 L CA 1.531 56.266 54.840 -0.174 0.000 0.764 105 L CB -0.537 41.377 42.059 -0.243 0.000 0.897 105 L HN 0.359 nan 8.230 nan 0.000 0.436 106 S N -1.194 114.415 115.700 -0.152 0.000 2.555 106 S HA -0.065 4.405 4.470 0.000 0.000 0.230 106 S C 1.666 176.212 174.600 -0.089 0.000 0.978 106 S CA 0.921 59.041 58.200 -0.134 0.000 0.934 106 S CB -0.074 62.971 63.200 -0.258 0.000 0.766 106 S HN 0.602 nan 8.310 nan 0.000 0.533 107 S N 0.305 115.965 115.700 -0.066 0.000 2.568 107 S HA 0.271 4.742 4.470 0.000 0.000 0.232 107 S C 0.291 174.905 174.600 0.022 0.000 0.975 107 S CA -0.399 57.793 58.200 -0.013 0.000 0.949 107 S CB 0.327 63.535 63.200 0.013 0.000 0.829 107 S HN 0.232 nan 8.310 nan 0.000 0.479 108 T N 0.445 115.015 114.554 0.026 0.000 2.900 108 T HA 0.533 4.883 4.350 0.000 0.000 0.303 108 T C -0.764 173.913 174.700 -0.038 0.000 1.142 108 T CA -0.625 61.479 62.100 0.006 0.000 1.007 108 T CB 1.558 70.438 68.868 0.021 0.000 1.156 108 T HN 0.145 nan 8.240 nan 0.000 0.490 109 N N 0.788 119.297 118.700 -0.318 0.000 2.171 109 N HA 0.267 5.007 4.740 0.000 0.000 0.212 109 N C -0.689 173.849 175.510 -1.620 0.000 1.184 109 N CA -0.261 52.252 53.050 -0.893 0.000 0.888 109 N CB 0.506 38.697 38.487 -0.495 0.000 1.038 109 N HN 0.627 nan 8.380 nan 0.000 0.517 110 H N -0.541 117.843 119.070 -1.143 0.000 3.129 110 H HA 0.215 4.771 4.556 0.000 0.000 0.342 110 H C -1.706 173.649 175.328 0.046 0.000 1.092 110 H CA -0.643 54.913 56.048 -0.819 0.000 1.310 110 H CB 0.824 30.349 29.762 -0.396 0.000 1.932 110 H HN -0.180 nan 8.280 nan 0.000 0.507 111 F N 3.167 123.349 119.950 0.387 0.000 2.434 111 F HA 0.218 4.745 4.527 0.000 0.000 0.355 111 F C 0.085 176.075 175.800 0.316 0.000 1.115 111 F CA -0.671 57.557 58.000 0.379 0.000 1.010 111 F CB 1.638 40.962 39.000 0.540 0.000 1.234 111 F HN 0.531 nan 8.300 nan 0.000 0.439 112 E N 3.985 124.243 120.200 0.096 0.000 2.146 112 E HA 0.180 4.530 4.350 0.000 0.000 0.282 112 E C -0.589 176.060 176.600 0.082 0.000 0.989 112 E CA -0.607 55.797 56.400 0.006 0.000 0.799 112 E CB 1.113 30.691 29.700 -0.204 0.000 1.088 112 E HN 0.507 nan 8.360 nan 0.000 0.397 113 K N 5.101 125.535 120.400 0.058 0.000 2.298 113 K HA 0.307 4.627 4.320 0.000 0.000 0.280 113 K C -0.264 176.303 176.600 -0.055 0.000 1.032 113 K CA -0.220 55.944 56.287 -0.205 0.000 0.958 113 K CB 0.514 32.873 32.500 -0.235 0.000 0.978 113 K HN 0.565 nan 8.250 nan 0.000 0.472 114 I N 0.173 120.721 120.570 -0.038 0.000 2.827 114 I HA 0.409 4.579 4.170 0.000 0.000 0.298 114 I C -1.320 174.810 176.117 0.021 0.000 1.235 114 I CA -1.122 60.208 61.300 0.050 0.000 1.021 114 I CB 2.154 40.156 38.000 0.003 0.000 1.259 114 I HN 0.507 nan 8.210 nan 0.000 0.427 115 R N 4.706 125.161 120.500 -0.075 0.000 2.210 115 R HA 0.431 4.771 4.340 0.000 0.000 0.338 115 R C 0.922 177.060 176.300 -0.269 0.000 1.062 115 R CA -0.074 55.806 56.100 -0.366 0.000 0.902 115 R CB 0.718 30.761 30.300 -0.428 0.000 1.050 115 R HN 0.812 nan 8.270 nan 0.000 0.461 116 I N 0.913 121.274 120.570 -0.349 0.000 3.645 116 I HA 0.263 4.433 4.170 0.000 0.000 0.300 116 I C 0.057 176.008 176.117 -0.278 0.000 1.260 116 I CA 0.333 61.351 61.300 -0.469 0.000 1.365 116 I CB 0.516 37.893 38.000 -1.039 0.000 1.077 116 I HN 0.312 nan 8.210 nan 0.000 0.439 117 I N 2.572 122.999 120.570 -0.238 0.000 2.563 117 I HA 0.402 4.572 4.170 0.000 0.000 0.281 117 I C -2.708 173.295 176.117 -0.190 0.000 1.110 117 I CA -1.717 59.479 61.300 -0.173 0.000 1.073 117 I CB 1.666 39.616 38.000 -0.084 0.000 1.215 117 I HN -0.208 nan 8.210 nan 0.000 0.460 118 P HA 0.071 nan 4.420 nan 0.000 0.265 118 P C 0.586 177.821 177.300 -0.108 0.000 1.187 118 P CA -0.110 62.890 63.100 -0.167 0.000 0.766 118 P CB 0.752 32.364 31.700 -0.146 0.000 0.820 119 R N 2.180 122.675 120.500 -0.009 0.000 2.237 119 R HA -0.096 4.244 4.340 0.000 0.000 0.219 119 R C 1.527 177.924 176.300 0.161 0.000 1.080 119 R CA 1.634 57.826 56.100 0.153 0.000 0.995 119 R CB -0.207 30.165 30.300 0.119 0.000 0.875 119 R HN 0.580 nan 8.270 nan 0.000 0.462 120 S N -1.554 114.158 115.700 0.021 0.000 2.528 120 S HA 0.053 4.523 4.470 0.000 0.000 0.219 120 S C 1.566 176.120 174.600 -0.077 0.000 0.985 120 S CA 0.420 58.622 58.200 0.004 0.000 0.914 120 S CB 0.514 63.704 63.200 -0.017 0.000 0.776 120 S HN 0.118 nan 8.310 nan 0.000 0.526 121 S N 0.818 116.363 115.700 -0.258 0.000 2.507 121 S HA 0.056 4.526 4.470 0.000 0.000 0.235 121 S C -0.335 173.968 174.600 -0.495 0.000 0.988 121 S CA 0.257 58.190 58.200 -0.445 0.000 0.944 121 S CB -0.378 62.415 63.200 -0.678 0.000 0.762 121 S HN 0.779 nan 8.310 nan 0.000 0.526 122 W N 2.406 123.700 121.300 -0.010 0.000 1.738 122 W HA 0.288 4.948 4.660 0.000 0.000 0.399 122 W C 1.402 177.939 176.519 0.032 0.000 0.744 122 W CA -0.585 56.767 57.345 0.011 0.000 1.695 122 W CB -0.518 28.938 29.460 -0.006 0.000 1.820 122 W HN 0.183 nan 8.180 nan 0.000 0.262 123 S N -0.231 115.556 115.700 0.146 0.000 2.447 123 S HA -0.173 4.297 4.470 0.000 0.000 0.233 123 S C 1.232 175.893 174.600 0.101 0.000 1.006 123 S CA 0.977 59.233 58.200 0.094 0.000 0.957 123 S CB -0.044 63.177 63.200 0.036 0.000 0.773 123 S HN 0.430 nan 8.310 nan 0.000 0.507 124 N N 0.708 119.512 118.700 0.172 0.000 2.205 124 N HA 0.234 4.974 4.740 0.000 0.000 0.201 124 N C -0.748 174.671 175.510 -0.151 0.000 1.128 124 N CA 0.153 53.228 53.050 0.042 0.000 0.867 124 N CB 0.358 38.869 38.487 0.040 0.000 0.996 124 N HN 0.533 nan 8.380 nan 0.000 0.503 125 H N -0.797 118.286 119.070 0.022 0.000 2.834 125 H HA 0.254 4.810 4.556 0.000 0.000 0.369 125 H C -0.823 174.477 175.328 -0.046 0.000 1.174 125 H CA -0.771 55.227 56.048 -0.084 0.000 1.165 125 H CB 1.351 30.981 29.762 -0.219 0.000 1.820 125 H HN -0.178 nan 8.280 nan 0.000 0.558 126 D N 1.076 121.482 120.400 0.010 0.000 2.393 126 D HA 0.226 4.867 4.640 0.000 0.000 0.232 126 D C -0.017 176.247 176.300 -0.061 0.000 1.192 126 D CA -0.133 53.849 54.000 -0.029 0.000 0.882 126 D CB 0.520 41.276 40.800 -0.073 0.000 1.038 126 D HN 0.655 nan 8.370 nan 0.000 0.499 127 A N 2.847 125.654 122.820 -0.023 0.000 2.415 127 A HA 0.171 4.492 4.320 0.000 0.000 0.248 127 A C 1.411 178.972 177.584 -0.039 0.000 1.299 127 A CA -0.192 51.812 52.037 -0.055 0.000 0.899 127 A CB 0.317 19.347 19.000 0.049 0.000 0.997 127 A HN 0.414 nan 8.150 nan 0.000 0.506 128 S N -0.897 114.767 115.700 -0.060 0.000 2.524 128 S HA 0.030 4.500 4.470 0.000 0.000 0.222 128 S C 1.470 176.006 174.600 -0.107 0.000 1.040 128 S CA 0.618 58.785 58.200 -0.055 0.000 0.915 128 S CB 0.372 63.552 63.200 -0.034 0.000 0.831 128 S HN 0.525 nan 8.310 nan 0.000 0.492 129 S N 1.339 116.932 115.700 -0.180 0.000 2.556 129 S HA 0.184 4.654 4.470 0.000 0.000 0.216 129 S C 1.233 175.570 174.600 -0.437 0.000 0.970 129 S CA -0.104 57.941 58.200 -0.258 0.000 0.912 129 S CB 0.342 63.384 63.200 -0.264 0.000 0.790 129 S HN 0.487 nan 8.310 nan 0.000 0.504 130 G N 2.817 111.341 108.800 -0.459 0.000 3.102 130 G HA2 0.415 4.375 3.960 0.000 0.000 0.264 130 G HA3 0.415 4.375 3.960 0.000 0.000 0.264 130 G C 0.036 174.663 174.900 -0.456 0.000 0.788 130 G CA -0.174 44.498 45.100 -0.713 0.000 2.029 130 G HN 0.381 nan 8.290 nan 0.000 0.608 131 V N -1.723 117.969 119.914 -0.371 0.000 2.962 131 V HA 0.935 5.055 4.120 0.000 0.000 0.313 131 V C -0.418 175.697 176.094 0.036 0.000 1.099 131 V CA -1.074 61.207 62.300 -0.032 0.000 0.971 131 V CB 1.877 33.704 31.823 0.006 0.000 1.028 131 V HN 0.339 nan 8.190 nan 0.000 0.430 132 S N 0.734 116.593 115.700 0.266 0.000 2.595 132 S HA 0.529 4.999 4.470 0.000 0.000 0.281 132 S C 0.974 175.705 174.600 0.218 0.000 1.117 132 S CA 0.126 58.515 58.200 0.314 0.000 0.873 132 S CB 2.042 65.643 63.200 0.669 0.000 1.108 132 S HN 2.064 nan 8.310 nan 0.000 0.477 133 S N 2.302 118.098 115.700 0.160 0.000 2.515 133 S HA 0.061 4.531 4.470 0.000 0.000 0.231 133 S C 1.589 176.249 174.600 0.099 0.000 0.987 133 S CA 0.734 58.996 58.200 0.104 0.000 0.936 133 S CB -0.469 62.773 63.200 0.069 0.000 0.766 133 S HN 1.023 nan 8.310 nan 0.000 0.528 134 A N -0.248 122.652 122.820 0.133 0.000 2.206 134 A HA 0.286 4.606 4.320 0.000 0.000 0.211 134 A C 1.026 178.653 177.584 0.072 0.000 1.158 134 A CA 0.285 52.370 52.037 0.081 0.000 0.761 134 A CB -0.651 18.369 19.000 0.034 0.000 0.801 134 A HN 0.639 nan 8.150 nan 0.000 0.473 135 c N 1.649 120.310 118.600 0.101 0.000 3.273 135 c HA 0.339 4.909 4.570 0.000 0.000 0.227 135 c C -2.613 171.529 174.090 0.087 0.000 1.409 135 c CA -1.666 54.682 56.329 0.033 0.000 1.516 135 c CB 0.089 42.573 42.510 -0.044 0.000 1.853 135 c HN 0.397 nan 8.230 nan 0.000 0.472 136 P HA 0.106 nan 4.420 nan 0.000 0.271 136 P C -1.177 176.224 177.300 0.168 0.000 1.220 136 P CA 0.463 63.623 63.100 0.100 0.000 0.768 136 P CB 0.960 32.695 31.700 0.059 0.000 0.848 137 Y N 3.483 123.796 120.300 0.022 0.000 2.330 137 Y HA 0.234 4.784 4.550 0.000 0.000 0.324 137 Y C 0.074 175.985 175.900 0.018 0.000 1.093 137 Y CA -0.564 57.547 58.100 0.020 0.000 1.103 137 Y CB 0.886 39.361 38.460 0.026 0.000 1.183 137 Y HN 0.396 nan 8.280 nan 0.000 0.433 138 N N 3.840 122.138 118.700 -0.670 0.000 2.754 138 N HA -0.171 4.570 4.740 0.000 0.000 0.248 138 N C 0.827 176.229 175.510 -0.179 0.000 1.093 138 N CA 1.883 54.671 53.050 -0.438 0.000 0.699 138 N CB -1.147 37.092 38.487 -0.413 0.000 1.016 138 N HN 1.470 nan 8.380 nan 0.000 0.552 139 G N -1.344 107.382 108.800 -0.123 0.000 2.166 139 G HA2 -0.377 3.583 3.960 0.000 0.000 0.260 139 G HA3 -0.377 3.583 3.960 0.000 0.000 0.260 139 G C 0.126 175.014 174.900 -0.021 0.000 0.986 139 G CA 0.963 46.030 45.100 -0.056 0.000 0.683 139 G HN 0.701 nan 8.290 nan 0.000 0.527 140 R N -0.592 119.906 120.500 -0.003 0.000 2.912 140 R HA 0.675 5.015 4.340 0.000 0.000 0.262 140 R C -0.388 175.951 176.300 0.065 0.000 1.057 140 R CA -0.678 55.439 56.100 0.028 0.000 0.981 140 R CB 1.039 31.358 30.300 0.033 0.000 1.201 140 R HN 0.105 nan 8.270 nan 0.000 0.484 141 S N 0.614 116.353 115.700 0.064 0.000 2.528 141 S HA 0.214 4.684 4.470 0.000 0.000 0.277 141 S C -0.170 174.501 174.600 0.120 0.000 1.297 141 S CA -0.202 58.052 58.200 0.089 0.000 1.052 141 S CB 1.221 64.460 63.200 0.065 0.000 0.917 141 S HN 0.534 nan 8.310 nan 0.000 0.492 142 S N 1.160 116.957 115.700 0.161 0.000 3.516 142 S HA 0.909 5.379 4.470 0.000 0.000 0.288 142 S C -1.616 173.156 174.600 0.287 0.000 1.051 142 S CA -0.491 57.821 58.200 0.187 0.000 1.109 142 S CB 0.692 64.002 63.200 0.183 0.000 1.338 142 S HN 0.550 nan 8.310 nan 0.000 0.743 143 F N -0.173 119.774 119.950 -0.005 0.000 2.807 143 F HA 0.474 5.001 4.527 0.000 0.000 0.316 143 F C -1.819 173.926 175.800 -0.091 0.000 1.162 143 F CA -1.509 56.454 58.000 -0.062 0.000 0.910 143 F CB 0.429 39.493 39.000 0.106 0.000 1.314 143 F HN 0.569 nan 8.300 nan 0.000 0.454 144 F N 4.022 123.597 119.950 -0.625 0.000 2.612 144 F HA 0.140 4.667 4.527 0.000 0.000 0.389 144 F C 1.662 177.413 175.800 -0.081 0.000 1.055 144 F CA 0.406 58.170 58.000 -0.394 0.000 1.232 144 F CB 0.341 38.978 39.000 -0.606 0.000 1.044 144 F HN 0.355 nan 8.300 nan 0.000 0.560 145 R N 1.664 122.241 120.500 0.129 0.000 2.115 145 R HA -0.116 4.224 4.340 0.000 0.000 0.230 145 R C 1.321 177.741 176.300 0.201 0.000 1.111 145 R CA 1.058 57.239 56.100 0.135 0.000 0.976 145 R CB -0.148 30.174 30.300 0.037 0.000 0.870 145 R HN 0.599 nan 8.270 nan 0.000 0.445 146 N N 0.486 119.292 118.700 0.177 0.000 2.467 146 N HA -0.026 4.714 4.740 0.000 0.000 0.184 146 N C 0.447 176.088 175.510 0.220 0.000 1.106 146 N CA 0.555 53.752 53.050 0.245 0.000 0.892 146 N CB 0.432 39.010 38.487 0.152 0.000 0.969 146 N HN 0.069 nan 8.380 nan 0.000 0.454 147 V N -3.111 116.925 119.914 0.204 0.000 3.141 147 V HA 0.714 4.834 4.120 0.000 0.000 0.312 147 V C -0.229 176.024 176.094 0.265 0.000 1.157 147 V CA -1.024 61.385 62.300 0.182 0.000 1.041 147 V CB 2.218 34.139 31.823 0.163 0.000 1.071 147 V HN -0.280 nan 8.190 nan 0.000 0.441 148 V N 0.727 120.719 119.914 0.130 0.000 2.531 148 V HA 0.380 4.500 4.120 0.000 0.000 0.301 148 V C -1.124 174.960 176.094 -0.016 0.000 1.034 148 V CA -0.278 62.064 62.300 0.070 0.000 0.865 148 V CB 1.853 33.624 31.823 -0.087 0.000 0.995 148 V HN 1.004 nan 8.190 nan 0.000 0.424 149 W N 6.853 127.979 121.300 -0.290 0.000 2.360 149 W HA 0.553 5.213 4.660 0.000 0.000 0.344 149 W C -0.652 175.674 176.519 -0.322 0.000 1.025 149 W CA -1.490 55.596 57.345 -0.430 0.000 1.480 149 W CB 0.241 29.131 29.460 -0.949 0.000 1.350 149 W HN 0.467 nan 8.180 nan 0.000 0.382 150 L N 7.092 128.323 121.223 0.013 0.000 2.397 150 L HA 0.295 4.635 4.340 0.000 0.000 0.271 150 L C 0.302 177.266 176.870 0.157 0.000 1.148 150 L CA -0.507 54.279 54.840 -0.091 0.000 0.825 150 L CB 0.576 42.424 42.059 -0.351 0.000 1.117 150 L HN 0.073 nan 8.230 nan 0.000 0.456 151 I N 2.005 122.598 120.570 0.039 0.000 2.689 151 I HA 0.241 4.411 4.170 0.000 0.000 0.299 151 I C -0.037 176.147 176.117 0.113 0.000 1.059 151 I CA -0.956 60.377 61.300 0.056 0.000 1.055 151 I CB 2.018 39.893 38.000 -0.208 0.000 1.243 151 I HN 0.621 nan 8.210 nan 0.000 0.425 152 K N 4.298 124.836 120.400 0.230 0.000 2.559 152 K HA 0.044 4.364 4.320 0.000 0.000 0.279 152 K C -0.445 176.137 176.600 -0.029 0.000 0.967 152 K CA 0.105 56.484 56.287 0.152 0.000 1.000 152 K CB 1.044 33.653 32.500 0.182 0.000 0.890 152 K HN 0.560 nan 8.250 nan 0.000 0.501 153 K N 2.162 122.498 120.400 -0.107 0.000 2.426 153 K HA 0.098 4.418 4.320 0.000 0.000 0.254 153 K C -0.849 175.704 176.600 -0.079 0.000 0.936 153 K CA -0.580 55.646 56.287 -0.102 0.000 0.801 153 K CB 0.829 33.248 32.500 -0.135 0.000 1.139 153 K HN 0.822 nan 8.250 nan 0.000 0.424 154 N N 3.689 122.358 118.700 -0.052 0.000 2.735 154 N HA -0.230 4.510 4.740 0.000 0.000 0.248 154 N C -1.012 174.483 175.510 -0.026 0.000 1.083 154 N CA 1.046 54.074 53.050 -0.037 0.000 0.703 154 N CB -1.148 37.317 38.487 -0.037 0.000 1.005 154 N HN 0.974 nan 8.380 nan 0.000 0.550 155 N N -2.165 116.523 118.700 -0.020 0.000 2.754 155 N HA -0.215 4.526 4.740 0.000 0.000 0.248 155 N C -0.383 175.137 175.510 0.016 0.000 1.093 155 N CA 1.333 54.383 53.050 -0.000 0.000 0.699 155 N CB -0.957 37.529 38.487 -0.001 0.000 1.016 155 N HN 0.706 nan 8.380 nan 0.000 0.552 156 A N 0.271 123.097 122.820 0.009 0.000 2.520 156 A HA 0.589 4.910 4.320 0.000 0.000 0.298 156 A C -1.407 176.193 177.584 0.027 0.000 1.051 156 A CA -0.511 51.540 52.037 0.024 0.000 0.690 156 A CB 1.383 20.371 19.000 -0.019 0.000 1.281 156 A HN 0.270 nan 8.150 nan 0.000 0.402 157 Y N 3.752 124.037 120.300 -0.025 0.000 2.748 157 Y HA 0.404 4.954 4.550 0.000 0.000 0.359 157 Y C -2.359 173.581 175.900 0.068 0.000 1.030 157 Y CA -2.146 55.960 58.100 0.010 0.000 1.169 157 Y CB 1.286 39.837 38.460 0.152 0.000 1.127 157 Y HN 0.521 nan 8.280 nan 0.000 0.644 158 P HA -0.010 nan 4.420 nan 0.000 0.266 158 P C -0.084 177.396 177.300 0.300 0.000 1.195 158 P CA 0.222 63.398 63.100 0.127 0.000 0.768 158 P CB 0.967 32.686 31.700 0.031 0.000 0.838 159 T N 3.902 118.601 114.554 0.242 0.000 2.891 159 T HA 0.046 4.396 4.350 0.000 0.000 0.296 159 T C 0.820 175.644 174.700 0.206 0.000 1.025 159 T CA 0.569 62.799 62.100 0.217 0.000 1.149 159 T CB -0.380 68.582 68.868 0.157 0.000 1.007 159 T HN 0.209 nan 8.240 nan 0.000 0.528 160 I N 3.615 124.285 120.570 0.168 0.000 2.428 160 I HA 0.388 4.558 4.170 0.000 0.000 0.296 160 I C 0.561 176.757 176.117 0.133 0.000 0.985 160 I CA -0.426 60.962 61.300 0.148 0.000 1.260 160 I CB 1.113 39.188 38.000 0.125 0.000 1.389 160 I HN 0.390 nan 8.210 nan 0.000 0.484 161 K N 5.990 126.477 120.400 0.145 0.000 2.690 161 K HA 0.465 4.785 4.320 0.000 0.000 0.243 161 K C -1.292 175.379 176.600 0.118 0.000 0.982 161 K CA -0.885 55.469 56.287 0.112 0.000 0.955 161 K CB 1.528 34.074 32.500 0.077 0.000 1.185 161 K HN 0.367 nan 8.250 nan 0.000 0.467 162 R N 0.770 121.372 120.500 0.170 0.000 2.686 162 R HA 0.490 4.830 4.340 0.000 0.000 0.286 162 R C -0.830 175.569 176.300 0.165 0.000 0.969 162 R CA -0.901 55.300 56.100 0.168 0.000 0.898 162 R CB 2.003 32.458 30.300 0.258 0.000 1.183 162 R HN 0.449 nan 8.270 nan 0.000 0.456 163 S N 1.400 117.165 115.700 0.108 0.000 2.536 163 S HA 0.622 5.093 4.470 0.000 0.000 0.287 163 S C -1.870 172.803 174.600 0.122 0.000 1.101 163 S CA -0.596 57.644 58.200 0.067 0.000 0.950 163 S CB 0.869 64.067 63.200 -0.003 0.000 1.056 163 S HN 0.492 nan 8.310 nan 0.000 0.481 164 Y N 4.729 125.027 120.300 -0.002 0.000 2.354 164 Y HA 0.519 5.069 4.550 0.000 0.000 0.330 164 Y C -0.778 175.113 175.900 -0.014 0.000 1.011 164 Y CA -0.824 57.281 58.100 0.008 0.000 1.099 164 Y CB 1.102 39.596 38.460 0.056 0.000 1.179 164 Y HN 0.647 nan 8.280 nan 0.000 0.442 165 N N 4.560 122.750 118.700 -0.849 0.000 2.455 165 N HA 0.095 4.835 4.740 0.000 0.000 0.280 165 N C -1.052 173.927 175.510 -0.886 0.000 1.055 165 N CA -0.162 52.509 53.050 -0.631 0.000 0.961 165 N CB 0.921 39.202 38.487 -0.344 0.000 1.121 165 N HN 0.805 nan 8.380 nan 0.000 0.476 166 N N 2.120 120.562 118.700 -0.431 0.000 2.508 166 N HA 0.005 4.746 4.740 0.000 0.000 0.253 166 N C 0.644 176.090 175.510 -0.107 0.000 1.145 166 N CA -0.069 52.875 53.050 -0.177 0.000 0.973 166 N CB 0.015 38.517 38.487 0.025 0.000 1.305 166 N HN 0.540 nan 8.380 nan 0.000 0.506 167 T N -1.003 113.487 114.554 -0.106 0.000 3.148 167 T HA 0.118 4.468 4.350 0.000 0.000 0.253 167 T C 0.673 175.376 174.700 0.004 0.000 1.134 167 T CA -0.112 61.958 62.100 -0.051 0.000 1.051 167 T CB -0.172 68.665 68.868 -0.051 0.000 0.959 167 T HN 0.265 nan 8.240 nan 0.000 0.525 168 N N 1.718 120.442 118.700 0.039 0.000 2.347 168 N HA 0.176 4.916 4.740 0.000 0.000 0.253 168 N C 0.880 176.413 175.510 0.039 0.000 1.274 168 N CA -0.305 52.776 53.050 0.051 0.000 0.941 168 N CB 0.810 39.346 38.487 0.081 0.000 1.200 168 N HN 0.368 nan 8.380 nan 0.000 0.514 169 Q N 0.046 119.869 119.800 0.038 0.000 2.339 169 Q HA 0.039 4.379 4.340 0.000 0.000 0.205 169 Q C -0.368 175.657 176.000 0.042 0.000 0.925 169 Q CA 0.657 56.480 55.803 0.033 0.000 0.898 169 Q CB 0.242 28.997 28.738 0.028 0.000 1.013 169 Q HN 0.520 nan 8.270 nan 0.000 0.504 170 E N 1.142 121.372 120.200 0.050 0.000 2.314 170 E HA 0.117 4.467 4.350 0.000 0.000 0.262 170 E C -0.736 175.909 176.600 0.076 0.000 1.093 170 E CA -0.413 56.024 56.400 0.061 0.000 0.908 170 E CB 0.486 30.221 29.700 0.058 0.000 1.091 170 E HN -0.040 nan 8.360 nan 0.000 0.425 171 D N 0.287 120.740 120.400 0.088 0.000 2.382 171 D HA 0.145 4.785 4.640 0.000 0.000 0.240 171 D C -0.659 175.704 176.300 0.105 0.000 1.146 171 D CA -0.141 53.922 54.000 0.104 0.000 0.897 171 D CB 0.558 41.432 40.800 0.124 0.000 1.197 171 D HN 0.054 nan 8.370 nan 0.000 0.432 172 L N 2.534 123.832 121.223 0.125 0.000 2.325 172 L HA 0.288 4.628 4.340 0.000 0.000 0.281 172 L C -1.141 175.814 176.870 0.142 0.000 1.004 172 L CA -0.821 54.095 54.840 0.126 0.000 0.823 172 L CB 1.523 43.689 42.059 0.179 0.000 1.236 172 L HN 0.203 nan 8.230 nan 0.000 0.415 173 L N 6.759 128.026 121.223 0.073 0.000 2.283 173 L HA 0.510 4.850 4.340 0.000 0.000 0.287 173 L C -0.769 176.226 176.870 0.207 0.000 1.073 173 L CA 0.457 55.359 54.840 0.104 0.000 0.822 173 L CB 0.078 42.019 42.059 -0.197 0.000 1.186 173 L HN 0.462 nan 8.230 nan 0.000 0.436 174 I N 6.320 127.093 120.570 0.339 0.000 2.377 174 I HA 0.357 4.527 4.170 0.000 0.000 0.293 174 I C -0.695 175.784 176.117 0.603 0.000 0.987 174 I CA -0.605 60.940 61.300 0.408 0.000 1.185 174 I CB 1.440 39.684 38.000 0.406 0.000 1.341 174 I HN 0.488 nan 8.210 nan 0.000 0.455 175 L N 6.276 127.805 121.223 0.510 0.000 2.346 175 L HA 0.633 4.973 4.340 0.000 0.000 0.276 175 L C -0.834 176.375 176.870 0.563 0.000 1.006 175 L CA -0.502 54.619 54.840 0.468 0.000 0.817 175 L CB 1.457 43.633 42.059 0.196 0.000 1.272 175 L HN 0.721 nan 8.230 nan 0.000 0.421 176 W N 1.744 123.199 121.300 0.257 0.000 3.018 176 W HA 0.933 5.593 4.660 0.000 0.000 0.382 176 W C -0.637 176.058 176.519 0.293 0.000 1.161 176 W CA -0.742 56.742 57.345 0.232 0.000 1.144 176 W CB 1.299 30.936 29.460 0.296 0.000 1.499 176 W HN 0.634 nan 8.180 nan 0.000 0.596 177 G N 0.177 109.164 108.800 0.312 0.000 2.600 177 G HA2 0.616 4.576 3.960 0.000 0.000 0.293 177 G HA3 0.616 4.576 3.960 0.000 0.000 0.293 177 G C -2.500 172.436 174.900 0.060 0.000 1.408 177 G CA -0.861 44.142 45.100 -0.160 0.000 0.782 177 G HN 1.096 nan 8.290 nan 0.000 0.482 178 I N -0.815 119.623 120.570 -0.220 0.000 2.865 178 I HA 0.570 4.741 4.170 0.000 0.000 0.302 178 I C -0.929 174.923 176.117 -0.441 0.000 1.140 178 I CA -1.063 60.141 61.300 -0.160 0.000 1.021 178 I CB 2.499 40.486 38.000 -0.021 0.000 1.233 178 I HN 0.699 nan 8.210 nan 0.000 0.427 179 H N 5.834 124.622 119.070 -0.471 0.000 2.476 179 H HA 0.385 4.942 4.556 0.000 0.000 0.328 179 H C -1.270 173.857 175.328 -0.335 0.000 1.073 179 H CA -0.757 55.024 56.048 -0.445 0.000 1.229 179 H CB 0.854 30.445 29.762 -0.284 0.000 1.432 179 H HN 0.568 nan 8.280 nan 0.000 0.477 180 H N 6.941 125.787 119.070 -0.374 0.000 2.685 180 H HA 0.184 4.740 4.556 0.000 0.000 0.286 180 H C -2.180 172.842 175.328 -0.509 0.000 1.102 180 H CA -1.993 53.854 56.048 -0.335 0.000 1.254 180 H CB 0.995 30.678 29.762 -0.132 0.000 1.397 180 H HN 0.570 nan 8.280 nan 0.000 0.473 181 P HA 0.011 nan 4.420 nan 0.000 0.274 181 P C 0.657 177.979 177.300 0.036 0.000 1.260 181 P CA -0.406 62.590 63.100 -0.173 0.000 0.793 181 P CB 1.587 33.303 31.700 0.027 0.000 1.048 182 N N 0.012 118.779 118.700 0.112 0.000 2.250 182 N HA -0.050 4.690 4.740 0.000 0.000 0.181 182 N C 0.102 175.650 175.510 0.062 0.000 1.017 182 N CA 1.236 54.340 53.050 0.089 0.000 0.866 182 N CB -0.219 38.330 38.487 0.103 0.000 0.985 182 N HN 0.621 nan 8.380 nan 0.000 0.429 183 D N -2.957 117.482 120.400 0.066 0.000 2.671 183 D HA 0.436 5.076 4.640 0.000 0.000 0.273 183 D C 0.204 176.538 176.300 0.056 0.000 1.264 183 D CA -0.494 53.537 54.000 0.052 0.000 0.788 183 D CB 0.504 41.330 40.800 0.044 0.000 1.324 183 D HN -0.078 nan 8.370 nan 0.000 0.424 184 A N 0.431 123.279 122.820 0.046 0.000 1.958 184 A HA 0.001 4.321 4.320 0.000 0.000 0.221 184 A C 2.133 179.747 177.584 0.049 0.000 1.178 184 A CA 2.916 54.981 52.037 0.047 0.000 0.642 184 A CB -1.319 17.703 19.000 0.036 0.000 0.816 184 A HN 0.827 nan 8.150 nan 0.000 0.453 185 A N -0.828 122.017 122.820 0.041 0.000 1.930 185 A HA -0.152 4.168 4.320 0.000 0.000 0.217 185 A C 2.024 179.630 177.584 0.036 0.000 1.175 185 A CA 1.734 53.791 52.037 0.034 0.000 0.627 185 A CB -0.466 18.550 19.000 0.027 0.000 0.815 185 A HN 0.671 nan 8.150 nan 0.000 0.443 186 E N -0.793 119.440 120.200 0.054 0.000 2.106 186 E HA -0.262 4.088 4.350 0.000 0.000 0.192 186 E C 2.162 178.799 176.600 0.062 0.000 0.984 186 E CA 1.265 57.702 56.400 0.063 0.000 0.806 186 E CB -0.094 29.673 29.700 0.112 0.000 0.750 186 E HN 0.622 nan 8.360 nan 0.000 0.458 187 Q N 0.290 120.153 119.800 0.106 0.000 2.077 187 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 187 Q C 1.885 177.961 176.000 0.126 0.000 0.989 187 Q CA 3.021 58.931 55.803 0.179 0.000 0.853 187 Q CB -0.580 28.247 28.738 0.147 0.000 0.907 187 Q HN 0.301 nan 8.270 nan 0.000 0.418 188 T N -0.542 114.051 114.554 0.065 0.000 2.942 188 T HA -0.031 4.320 4.350 0.000 0.000 0.265 188 T C 1.607 176.301 174.700 -0.010 0.000 1.062 188 T CA 1.113 63.237 62.100 0.041 0.000 1.139 188 T CB -0.202 68.688 68.868 0.036 0.000 0.883 188 T HN 0.348 nan 8.240 nan 0.000 0.468 189 K N 0.391 120.769 120.400 -0.036 0.000 2.148 189 K HA 0.006 4.326 4.320 0.000 0.000 0.204 189 K C 1.813 178.319 176.600 -0.156 0.000 1.050 189 K CA 0.796 57.040 56.287 -0.071 0.000 0.942 189 K CB -0.107 32.358 32.500 -0.059 0.000 0.724 189 K HN 0.146 nan 8.250 nan 0.000 0.446 190 L N -0.537 120.519 121.223 -0.278 0.000 2.130 190 L HA -0.027 4.313 4.340 0.000 0.000 0.200 190 L C 1.408 177.946 176.870 -0.553 0.000 1.075 190 L CA 1.512 55.993 54.840 -0.598 0.000 0.768 190 L CB -0.268 41.133 42.059 -1.098 0.000 0.933 190 L HN 0.189 nan 8.230 nan 0.000 0.451 191 Y N -2.935 117.397 120.300 0.054 0.000 2.445 191 Y HA 0.200 4.750 4.550 0.000 0.000 0.247 191 Y C 1.758 177.681 175.900 0.038 0.000 1.129 191 Y CA 0.130 58.247 58.100 0.028 0.000 1.251 191 Y CB 0.361 38.685 38.460 -0.227 0.000 1.176 191 Y HN 0.088 nan 8.280 nan 0.000 0.522 192 Q N 0.189 120.066 119.800 0.130 0.000 2.858 192 Q HA -0.246 4.094 4.340 0.000 0.000 0.191 192 Q C -0.801 175.251 176.000 0.086 0.000 2.796 192 Q CA 1.975 57.835 55.803 0.096 0.000 0.359 192 Q CB -1.489 27.314 28.738 0.107 0.000 0.330 192 Q HN 0.449 nan 8.270 nan 0.000 0.511 193 N N 1.459 120.210 118.700 0.085 0.000 2.497 193 N HA 0.173 4.913 4.740 0.000 0.000 0.271 193 N C -1.865 173.669 175.510 0.040 0.000 1.142 193 N CA -0.264 52.815 53.050 0.049 0.000 0.965 193 N CB 1.006 39.503 38.487 0.017 0.000 1.077 193 N HN 0.356 nan 8.380 nan 0.000 0.462 194 P HA -0.003 nan 4.420 nan 0.000 0.222 194 P C -0.244 177.076 177.300 0.033 0.000 1.157 194 P CA 0.780 63.905 63.100 0.042 0.000 0.816 194 P CB 0.388 32.113 31.700 0.041 0.000 0.813 195 T N 1.376 115.950 114.554 0.033 0.000 2.821 195 T HA 0.431 4.781 4.350 0.000 0.000 0.307 195 T C 0.150 174.878 174.700 0.047 0.000 1.034 195 T CA -0.369 61.757 62.100 0.044 0.000 0.953 195 T CB 1.104 70.006 68.868 0.057 0.000 0.968 195 T HN 0.140 nan 8.240 nan 0.000 0.462 196 T N 0.477 115.036 114.554 0.008 0.000 2.910 196 T HA 0.871 5.221 4.350 0.000 0.000 0.287 196 T C -1.065 173.649 174.700 0.024 0.000 1.050 196 T CA -0.976 61.076 62.100 -0.081 0.000 1.011 196 T CB 1.659 70.363 68.868 -0.274 0.000 1.195 196 T HN 0.659 nan 8.240 nan 0.000 0.540 197 Y N -2.499 117.742 120.300 -0.098 0.000 2.677 197 Y HA 0.711 5.262 4.550 0.000 0.000 0.334 197 Y C -2.093 173.748 175.900 -0.098 0.000 1.196 197 Y CA -1.663 56.390 58.100 -0.078 0.000 1.059 197 Y CB 0.816 39.242 38.460 -0.057 0.000 1.315 197 Y HN 0.516 nan 8.280 nan 0.000 0.455 198 V N 2.813 122.767 119.914 0.067 0.000 2.419 198 V HA 0.519 4.639 4.120 0.000 0.000 0.287 198 V C -0.639 175.500 176.094 0.074 0.000 1.017 198 V CA -0.364 61.910 62.300 -0.043 0.000 0.844 198 V CB 1.186 33.005 31.823 -0.008 0.000 1.011 198 V HN 0.927 nan 8.190 nan 0.000 0.429 199 S N 4.509 120.271 115.700 0.103 0.000 2.489 199 S HA 0.856 5.326 4.470 0.000 0.000 0.291 199 S C -0.731 173.813 174.600 -0.093 0.000 1.151 199 S CA -0.658 57.559 58.200 0.030 0.000 1.082 199 S CB 1.919 65.147 63.200 0.045 0.000 1.019 199 S HN 0.390 nan 8.310 nan 0.000 0.492 200 V N 2.036 121.859 119.914 -0.152 0.000 2.638 200 V HA 0.857 4.977 4.120 0.000 0.000 0.306 200 V C 0.394 176.315 176.094 -0.289 0.000 1.052 200 V CA -0.406 61.683 62.300 -0.352 0.000 0.885 200 V CB 1.801 33.358 31.823 -0.443 0.000 0.999 200 V HN 1.212 nan 8.190 nan 0.000 0.424 201 G N 1.816 110.406 108.800 -0.350 0.000 2.719 201 G HA2 0.708 4.668 3.960 0.000 0.000 0.298 201 G HA3 0.708 4.668 3.960 0.000 0.000 0.298 201 G C -0.422 174.337 174.900 -0.234 0.000 1.433 201 G CA 0.177 45.136 45.100 -0.235 0.000 1.034 201 G HN 0.861 nan 8.290 nan 0.000 0.517 202 T N -1.671 112.785 114.554 -0.163 0.000 2.619 202 T HA 0.520 4.870 4.350 0.000 0.000 0.244 202 T C 1.378 176.028 174.700 -0.084 0.000 0.893 202 T CA 0.280 62.305 62.100 -0.125 0.000 1.093 202 T CB 1.125 69.938 68.868 -0.091 0.000 1.567 202 T HN 0.182 nan 8.240 nan 0.000 0.549 203 S N 0.447 116.113 115.700 -0.056 0.000 2.478 203 S HA 0.104 4.574 4.470 0.000 0.000 0.222 203 S C 1.874 176.453 174.600 -0.034 0.000 1.008 203 S CA 1.096 59.270 58.200 -0.042 0.000 0.928 203 S CB -0.413 62.769 63.200 -0.030 0.000 0.781 203 S HN 0.935 nan 8.310 nan 0.000 0.518 204 T N -1.577 112.959 114.554 -0.030 0.000 2.959 204 T HA 0.357 4.707 4.350 0.000 0.000 0.254 204 T C 0.115 174.797 174.700 -0.030 0.000 1.003 204 T CA -0.281 61.806 62.100 -0.022 0.000 0.950 204 T CB -0.044 68.820 68.868 -0.006 0.000 1.090 204 T HN 0.104 nan 8.240 nan 0.000 0.503 205 L N 3.003 124.201 121.223 -0.042 0.000 2.275 205 L HA 0.728 5.068 4.340 0.000 0.000 0.288 205 L C -1.019 175.809 176.870 -0.069 0.000 1.046 205 L CA -0.543 54.268 54.840 -0.047 0.000 0.805 205 L CB 1.305 43.341 42.059 -0.038 0.000 1.193 205 L HN 0.227 nan 8.230 nan 0.000 0.426 206 N N 4.174 122.839 118.700 -0.060 0.000 2.410 206 N HA 0.516 5.256 4.740 0.000 0.000 0.287 206 N C -1.709 173.763 175.510 -0.065 0.000 1.044 206 N CA -0.440 52.568 53.050 -0.069 0.000 0.881 206 N CB 1.229 39.680 38.487 -0.059 0.000 1.405 206 N HN 0.694 nan 8.380 nan 0.000 0.490 207 Q N 2.798 122.553 119.800 -0.075 0.000 2.403 207 Q HA 0.396 4.736 4.340 0.000 0.000 0.267 207 Q C -1.719 174.239 176.000 -0.071 0.000 0.991 207 Q CA -0.678 55.080 55.803 -0.074 0.000 0.906 207 Q CB 1.365 30.060 28.738 -0.073 0.000 1.422 207 Q HN 0.534 nan 8.270 nan 0.000 0.400 208 R N 1.857 122.319 120.500 -0.064 0.000 2.502 208 R HA 0.556 4.896 4.340 0.000 0.000 0.300 208 R C -1.498 174.792 176.300 -0.016 0.000 0.984 208 R CA -0.434 55.647 56.100 -0.032 0.000 0.882 208 R CB 2.346 32.611 30.300 -0.058 0.000 1.180 208 R HN 0.665 nan 8.270 nan 0.000 0.444 209 S N 1.707 117.419 115.700 0.020 0.000 2.473 209 S HA 0.379 4.850 4.470 0.000 0.000 0.307 209 S C -0.947 173.715 174.600 0.103 0.000 1.094 209 S CA -0.647 57.584 58.200 0.052 0.000 1.070 209 S CB 2.388 65.611 63.200 0.039 0.000 1.019 209 S HN 0.340 nan 8.310 nan 0.000 0.480 210 V N 5.117 125.097 119.914 0.110 0.000 2.459 210 V HA 0.563 4.683 4.120 0.000 0.000 0.295 210 V C -2.325 173.850 176.094 0.135 0.000 1.029 210 V CA -2.424 59.937 62.300 0.102 0.000 0.874 210 V CB 1.760 33.630 31.823 0.079 0.000 0.985 210 V HN 0.706 nan 8.190 nan 0.000 0.438 211 P HA 0.151 nan 4.420 nan 0.000 0.267 211 P C -0.792 176.629 177.300 0.202 0.000 1.209 211 P CA 0.091 63.307 63.100 0.193 0.000 0.763 211 P CB 0.462 32.171 31.700 0.016 0.000 0.816 212 E N 3.513 123.847 120.200 0.223 0.000 2.014 212 E HA 0.297 4.647 4.350 0.000 0.000 0.275 212 E C 0.168 176.734 176.600 -0.055 0.000 0.997 212 E CA -0.519 55.854 56.400 -0.046 0.000 0.804 212 E CB 0.482 30.037 29.700 -0.241 0.000 1.090 212 E HN 0.455 nan 8.360 nan 0.000 0.401 213 I N 2.474 123.042 120.570 -0.002 0.000 2.519 213 I HA 0.432 4.602 4.170 0.000 0.000 0.287 213 I C 0.404 176.512 176.117 -0.014 0.000 1.047 213 I CA -0.074 61.227 61.300 0.002 0.000 1.381 213 I CB 1.090 39.103 38.000 0.021 0.000 1.417 213 I HN 0.528 nan 8.210 nan 0.000 0.540 214 A N 3.816 126.632 122.820 -0.006 0.000 2.581 214 A HA 0.693 5.013 4.320 0.000 0.000 0.290 214 A C -0.891 176.699 177.584 0.010 0.000 1.119 214 A CA -0.515 51.518 52.037 -0.007 0.000 0.670 214 A CB 1.619 20.604 19.000 -0.025 0.000 1.280 214 A HN 0.503 nan 8.150 nan 0.000 0.425 215 T N 1.971 116.530 114.554 0.009 0.000 2.788 215 T HA 0.591 4.941 4.350 0.000 0.000 0.296 215 T C -0.315 174.392 174.700 0.011 0.000 1.009 215 T CA -0.441 61.668 62.100 0.016 0.000 0.949 215 T CB 0.160 69.037 68.868 0.014 0.000 0.946 215 T HN 0.668 nan 8.240 nan 0.000 0.453 216 R N 2.991 123.500 120.500 0.016 0.000 2.854 216 R HA 0.673 5.013 4.340 0.000 0.000 0.271 216 R C -3.006 173.301 176.300 0.011 0.000 0.994 216 R CA -2.333 53.773 56.100 0.010 0.000 0.945 216 R CB 0.620 30.925 30.300 0.009 0.000 1.194 216 R HN 0.274 nan 8.270 nan 0.000 0.476 217 P HA 0.087 nan 4.420 nan 0.000 0.272 217 P C -0.968 176.331 177.300 -0.001 0.000 1.230 217 P CA -0.333 62.770 63.100 0.004 0.000 0.788 217 P CB 0.721 32.423 31.700 0.003 0.000 0.949 218 K N 0.636 121.034 120.400 -0.003 0.000 2.322 218 K HA 0.368 4.688 4.320 0.000 0.000 0.283 218 K C -0.466 176.122 176.600 -0.021 0.000 1.042 218 K CA -0.510 55.769 56.287 -0.014 0.000 0.958 218 K CB 0.612 33.107 32.500 -0.008 0.000 0.984 218 K HN 0.198 nan 8.250 nan 0.000 0.473 219 V N 3.979 123.868 119.914 -0.041 0.000 2.487 219 V HA 0.114 4.234 4.120 0.000 0.000 0.298 219 V C -0.049 176.011 176.094 -0.056 0.000 1.028 219 V CA -1.034 61.244 62.300 -0.037 0.000 0.860 219 V CB 1.394 33.198 31.823 -0.031 0.000 0.991 219 V HN 0.873 nan 8.190 nan 0.000 0.427 220 N N 3.639 122.321 118.700 -0.030 0.000 2.708 220 N HA -0.224 4.516 4.740 0.000 0.000 0.249 220 N C 1.187 176.678 175.510 -0.031 0.000 1.097 220 N CA 1.615 54.651 53.050 -0.024 0.000 0.710 220 N CB -1.105 37.368 38.487 -0.024 0.000 1.032 220 N HN 1.614 nan 8.380 nan 0.000 0.551 221 G N -1.760 107.024 108.800 -0.028 0.000 2.162 221 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 221 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 221 G C -0.309 174.572 174.900 -0.031 0.000 0.976 221 G CA 0.574 45.663 45.100 -0.018 0.000 0.655 221 G HN 0.439 nan 8.290 nan 0.000 0.533 222 Q N -0.308 119.440 119.800 -0.086 0.000 2.340 222 Q HA 0.643 4.983 4.340 0.000 0.000 0.268 222 Q C 0.589 176.535 176.000 -0.090 0.000 1.031 222 Q CA -0.326 55.407 55.803 -0.116 0.000 0.804 222 Q CB 1.787 30.319 28.738 -0.343 0.000 1.286 222 Q HN 0.098 nan 8.270 nan 0.000 0.448 223 S N 0.555 116.251 115.700 -0.008 0.000 2.528 223 S HA 0.107 4.577 4.470 0.000 0.000 0.219 223 S C 0.841 175.477 174.600 0.060 0.000 0.985 223 S CA 0.357 58.569 58.200 0.021 0.000 0.914 223 S CB 0.288 63.513 63.200 0.042 0.000 0.776 223 S HN 0.719 nan 8.310 nan 0.000 0.526 224 G N 1.395 110.268 108.800 0.121 0.000 2.653 224 G HA2 0.519 4.479 3.960 0.000 0.000 0.265 224 G HA3 0.519 4.479 3.960 0.000 0.000 0.265 224 G C -0.175 174.873 174.900 0.247 0.000 1.237 224 G CA -0.359 44.915 45.100 0.289 0.000 0.946 224 G HN 0.137 nan 8.290 nan 0.000 0.522 225 R N -1.116 119.640 120.500 0.426 0.000 2.734 225 R HA 0.446 4.786 4.340 0.000 0.000 0.271 225 R C -0.888 175.631 176.300 0.365 0.000 1.021 225 R CA -0.775 55.546 56.100 0.368 0.000 0.893 225 R CB 1.906 32.326 30.300 0.200 0.000 1.244 225 R HN 0.458 nan 8.270 nan 0.000 0.464 226 M N 1.018 120.726 119.600 0.179 0.000 2.464 226 M HA 0.422 4.902 4.480 0.000 0.000 0.308 226 M C -0.569 175.450 176.300 -0.468 0.000 1.127 226 M CA -0.622 54.520 55.300 -0.263 0.000 0.913 226 M CB 2.417 34.771 32.600 -0.410 0.000 1.689 226 M HN 0.464 nan 8.290 nan 0.000 0.445 227 E N 2.034 121.793 120.200 -0.735 0.000 2.165 227 E HA 0.554 4.904 4.350 0.000 0.000 0.266 227 E C -1.808 173.946 176.600 -1.410 0.000 0.889 227 E CA -0.294 55.639 56.400 -0.778 0.000 0.756 227 E CB 1.424 30.869 29.700 -0.424 0.000 1.131 227 E HN 0.425 nan 8.360 nan 0.000 0.411 228 F N 3.787 123.115 119.950 -1.037 0.000 2.443 228 F HA 0.482 5.009 4.527 0.000 0.000 0.335 228 F C -0.301 174.607 175.800 -1.488 0.000 1.104 228 F CA -0.592 56.651 58.000 -1.261 0.000 1.013 228 F CB 0.953 39.141 39.000 -1.353 0.000 1.136 228 F HN 0.372 nan 8.300 nan 0.000 0.470 229 F N 1.890 121.390 119.950 -0.751 0.000 2.579 229 F HA 0.579 5.106 4.527 0.000 0.000 0.324 229 F C -0.705 174.686 175.800 -0.682 0.000 1.058 229 F CA -1.208 56.240 58.000 -0.920 0.000 0.944 229 F CB 1.786 39.765 39.000 -1.702 0.000 1.245 229 F HN 0.446 nan 8.300 nan 0.000 0.477 230 W N 0.092 121.231 121.300 -0.268 0.000 3.167 230 W HA 0.721 5.381 4.660 0.000 0.000 0.324 230 W C -2.072 174.635 176.519 0.313 0.000 1.230 230 W CA -1.047 56.366 57.345 0.114 0.000 1.184 230 W CB 1.344 30.923 29.460 0.198 0.000 1.414 230 W HN 0.599 nan 8.180 nan 0.000 0.551 231 T N 1.949 116.901 114.554 0.664 0.000 2.853 231 T HA 0.575 4.925 4.350 0.000 0.000 0.311 231 T C -1.383 173.596 174.700 0.466 0.000 1.307 231 T CA -0.586 61.745 62.100 0.385 0.000 1.019 231 T CB 1.633 70.710 68.868 0.348 0.000 1.264 231 T HN 0.390 nan 8.240 nan 0.000 0.497 232 I N 3.669 124.446 120.570 0.346 0.000 2.321 232 I HA 0.408 4.579 4.170 0.000 0.000 0.291 232 I C -0.622 175.615 176.117 0.200 0.000 0.998 232 I CA -0.824 60.658 61.300 0.303 0.000 1.227 232 I CB 1.409 39.591 38.000 0.304 0.000 1.368 232 I HN 0.334 nan 8.210 nan 0.000 0.466 233 L N 8.327 129.662 121.223 0.186 0.000 2.257 233 L HA 0.376 4.716 4.340 0.000 0.000 0.290 233 L C 0.009 176.948 176.870 0.114 0.000 1.044 233 L CA -0.291 54.632 54.840 0.138 0.000 0.810 233 L CB 0.237 42.396 42.059 0.166 0.000 1.193 233 L HN 0.355 nan 8.230 nan 0.000 0.425 234 K N 5.643 126.092 120.400 0.080 0.000 2.258 234 K HA 0.295 4.615 4.320 0.000 0.000 0.264 234 K C -2.357 174.270 176.600 0.045 0.000 1.007 234 K CA -1.829 54.496 56.287 0.064 0.000 0.941 234 K CB 0.075 32.603 32.500 0.047 0.000 0.966 234 K HN 0.400 nan 8.250 nan 0.000 0.480 235 P HA -0.031 nan 4.420 nan 0.000 0.264 235 P C 0.316 177.616 177.300 -0.000 0.000 1.193 235 P CA 0.633 63.748 63.100 0.024 0.000 0.763 235 P CB 0.266 31.982 31.700 0.027 0.000 0.810 236 N N -0.440 118.245 118.700 -0.025 0.000 2.972 236 N HA -0.194 4.546 4.740 0.000 0.000 0.225 236 N C 0.043 175.521 175.510 -0.052 0.000 0.883 236 N CA 0.680 53.704 53.050 -0.044 0.000 1.010 236 N CB -0.638 37.832 38.487 -0.028 0.000 1.052 236 N HN 0.501 nan 8.380 nan 0.000 0.598 237 D N 0.099 120.475 120.400 -0.040 0.000 2.423 237 D HA 0.684 5.324 4.640 0.000 0.000 0.255 237 D C -0.270 175.983 176.300 -0.079 0.000 1.174 237 D CA 0.534 54.507 54.000 -0.045 0.000 1.008 237 D CB 1.454 42.242 40.800 -0.019 0.000 1.101 237 D HN 0.318 nan 8.370 nan 0.000 0.516 238 A N 1.190 123.959 122.820 -0.085 0.000 2.413 238 A HA 0.671 4.992 4.320 0.000 0.000 0.307 238 A C -1.041 176.477 177.584 -0.110 0.000 1.087 238 A CA -0.728 51.242 52.037 -0.113 0.000 0.750 238 A CB 1.026 19.956 19.000 -0.117 0.000 1.296 238 A HN 0.569 nan 8.150 nan 0.000 0.423 239 I N 1.323 121.821 120.570 -0.119 0.000 2.509 239 I HA 0.440 4.610 4.170 0.000 0.000 0.293 239 I C -1.423 174.495 176.117 -0.331 0.000 1.020 239 I CA -0.797 60.355 61.300 -0.247 0.000 1.088 239 I CB 1.650 39.497 38.000 -0.256 0.000 1.267 239 I HN 0.636 nan 8.210 nan 0.000 0.430 240 N N 7.532 125.963 118.700 -0.449 0.000 2.407 240 N HA 0.428 5.168 4.740 0.000 0.000 0.277 240 N C -1.599 173.586 175.510 -0.542 0.000 0.995 240 N CA -0.197 52.637 53.050 -0.360 0.000 0.903 240 N CB 1.749 40.117 38.487 -0.198 0.000 1.218 240 N HN 0.370 nan 8.380 nan 0.000 0.487 241 F N 0.590 120.455 119.950 -0.142 0.000 2.458 241 F HA 0.361 4.888 4.527 0.000 0.000 0.336 241 F C 0.709 176.392 175.800 -0.195 0.000 1.114 241 F CA -0.690 57.157 58.000 -0.254 0.000 0.987 241 F CB 1.943 40.801 39.000 -0.237 0.000 1.130 241 F HN 0.319 nan 8.300 nan 0.000 0.458 242 E N 2.059 122.232 120.200 -0.045 0.000 2.292 242 E HA 0.625 4.975 4.350 0.000 0.000 0.272 242 E C -1.595 174.942 176.600 -0.104 0.000 0.881 242 E CA -0.519 55.882 56.400 0.001 0.000 0.754 242 E CB 2.021 31.781 29.700 0.101 0.000 1.201 242 E HN 0.547 nan 8.360 nan 0.000 0.425 243 S N 2.514 118.106 115.700 -0.181 0.000 2.543 243 S HA 0.257 4.727 4.470 0.000 0.000 0.274 243 S C -1.232 173.222 174.600 -0.244 0.000 1.149 243 S CA -0.646 57.300 58.200 -0.424 0.000 0.866 243 S CB 0.847 63.794 63.200 -0.420 0.000 1.111 243 S HN 0.668 nan 8.310 nan 0.000 0.457 244 N N 1.821 120.222 118.700 -0.499 0.000 2.235 244 N HA 0.428 5.168 4.740 0.000 0.000 0.231 244 N C 0.210 175.399 175.510 -0.535 0.000 1.177 244 N CA 0.327 53.277 53.050 -0.166 0.000 0.874 244 N CB 0.811 39.162 38.487 -0.227 0.000 1.097 244 N HN 1.119 nan 8.380 nan 0.000 0.518 245 G N 0.134 108.442 108.800 -0.820 0.000 2.352 245 G HA2 0.213 4.173 3.960 0.000 0.000 0.305 245 G HA3 0.213 4.173 3.960 0.000 0.000 0.305 245 G C -0.751 173.578 174.900 -0.951 0.000 1.537 245 G CA -0.455 43.753 45.100 -1.487 0.000 0.959 245 G HN 0.050 nan 8.290 nan 0.000 0.668 246 N N -2.213 115.623 118.700 -1.440 0.000 2.909 246 N HA -0.189 4.552 4.740 0.000 0.000 0.242 246 N C 0.096 175.482 175.510 -0.207 0.000 0.975 246 N CA 1.525 54.002 53.050 -0.956 0.000 0.921 246 N CB -1.169 36.928 38.487 -0.649 0.000 1.112 246 N HN 1.002 nan 8.380 nan 0.000 0.581 247 F N 2.543 122.355 119.950 -0.230 0.000 2.467 247 F HA 0.362 4.889 4.527 0.000 0.000 0.362 247 F C 0.325 176.091 175.800 -0.057 0.000 1.090 247 F CA -1.313 56.632 58.000 -0.092 0.000 1.202 247 F CB 0.345 39.299 39.000 -0.077 0.000 1.113 247 F HN -0.018 nan 8.300 nan 0.000 0.541 248 I N 7.432 127.891 120.570 -0.184 0.000 2.377 248 I HA 0.263 4.433 4.170 0.000 0.000 0.282 248 I C 0.517 176.233 176.117 -0.668 0.000 1.091 248 I CA -0.480 60.643 61.300 -0.295 0.000 1.207 248 I CB -0.285 37.677 38.000 -0.064 0.000 1.429 248 I HN 0.641 nan 8.210 nan 0.000 0.491 249 A N 9.500 131.529 122.820 -1.318 0.000 2.425 249 A HA 0.527 4.848 4.320 0.000 0.000 0.242 249 A C -2.186 175.126 177.584 -0.454 0.000 1.077 249 A CA -0.691 50.498 52.037 -1.413 0.000 0.781 249 A CB -0.288 17.991 19.000 -1.201 0.000 1.020 249 A HN 0.421 nan 8.150 nan 0.000 0.494 250 P HA 0.256 nan 4.420 nan 0.000 0.279 250 P C -0.075 177.216 177.300 -0.015 0.000 1.252 250 P CA -0.062 63.014 63.100 -0.040 0.000 0.811 250 P CB 1.931 33.655 31.700 0.040 0.000 1.035 251 E N 0.462 120.659 120.200 -0.005 0.000 2.905 251 E HA 0.075 4.425 4.350 0.000 0.000 0.197 251 E C -0.229 176.193 176.600 -0.298 0.000 1.016 251 E CA 0.155 56.482 56.400 -0.122 0.000 1.307 251 E CB 0.339 29.997 29.700 -0.072 0.000 1.255 251 E HN 0.414 nan 8.360 nan 0.000 0.527 252 Y N 0.058 120.317 120.300 -0.068 0.000 2.453 252 Y HA 0.629 5.179 4.550 0.000 0.000 0.326 252 Y C 0.208 175.991 175.900 -0.196 0.000 1.186 252 Y CA -0.503 57.499 58.100 -0.164 0.000 1.200 252 Y CB 1.931 40.267 38.460 -0.206 0.000 1.247 252 Y HN 0.108 nan 8.280 nan 0.000 0.482 253 A N 0.726 123.468 122.820 -0.129 0.000 2.537 253 A HA 0.849 5.169 4.320 0.000 0.000 0.288 253 A C -2.346 175.035 177.584 -0.338 0.000 1.222 253 A CA -0.743 51.225 52.037 -0.115 0.000 0.713 253 A CB 1.101 20.061 19.000 -0.067 0.000 1.307 253 A HN 0.615 nan 8.150 nan 0.000 0.431 254 Y N 0.361 120.590 120.300 -0.119 0.000 2.373 254 Y HA 0.448 4.998 4.550 0.000 0.000 0.336 254 Y C -0.042 175.740 175.900 -0.196 0.000 0.979 254 Y CA -0.598 57.377 58.100 -0.208 0.000 1.080 254 Y CB 2.058 40.210 38.460 -0.514 0.000 1.190 254 Y HN 0.529 nan 8.280 nan 0.000 0.446 255 K N 4.369 124.784 120.400 0.026 0.000 2.316 255 K HA 0.373 4.693 4.320 0.000 0.000 0.289 255 K C -0.646 175.987 176.600 0.055 0.000 1.070 255 K CA -0.053 56.251 56.287 0.029 0.000 0.928 255 K CB 0.572 33.083 32.500 0.017 0.000 1.039 255 K HN 0.581 nan 8.250 nan 0.000 0.480 256 I N 4.089 124.710 120.570 0.084 0.000 2.347 256 I HA 0.011 4.181 4.170 0.000 0.000 0.294 256 I C -0.180 176.038 176.117 0.169 0.000 1.090 256 I CA -0.584 60.850 61.300 0.224 0.000 1.314 256 I CB 0.546 38.695 38.000 0.249 0.000 1.423 256 I HN 0.208 nan 8.210 nan 0.000 0.503 257 V N 7.488 127.494 119.914 0.153 0.000 2.339 257 V HA 0.113 4.233 4.120 0.000 0.000 0.261 257 V C 0.807 176.935 176.094 0.056 0.000 1.058 257 V CA -0.665 61.674 62.300 0.065 0.000 0.897 257 V CB 0.392 32.223 31.823 0.013 0.000 1.052 257 V HN 0.657 nan 8.190 nan 0.000 0.480 258 K N 3.297 123.733 120.400 0.059 0.000 3.277 258 K HA 0.128 4.448 4.320 0.000 0.000 0.280 258 K C 1.678 178.286 176.600 0.014 0.000 1.182 258 K CA 0.110 56.425 56.287 0.046 0.000 1.219 258 K CB -0.154 32.383 32.500 0.062 0.000 1.373 258 K HN 0.708 nan 8.250 nan 0.000 0.392 259 K N 1.473 121.863 120.400 -0.016 0.000 2.585 259 K HA -0.037 4.283 4.320 0.000 0.000 0.194 259 K C 0.889 177.475 176.600 -0.023 0.000 1.037 259 K CA 0.750 57.020 56.287 -0.028 0.000 0.964 259 K CB -1.315 31.146 32.500 -0.065 0.000 0.787 259 K HN 0.614 nan 8.250 nan 0.000 0.488 260 G N -0.638 108.154 108.800 -0.014 0.000 2.917 260 G HA2 0.334 4.294 3.960 0.000 0.000 0.326 260 G HA3 0.334 4.294 3.960 0.000 0.000 0.326 260 G C 0.802 175.705 174.900 0.006 0.000 0.175 260 G CA 0.468 45.569 45.100 0.002 0.000 1.239 260 G HN 1.792 nan 8.290 nan 0.000 0.426 261 G N 0.356 109.166 108.800 0.017 0.000 2.441 261 G HA2 0.375 4.335 3.960 0.000 0.000 0.233 261 G HA3 0.375 4.335 3.960 0.000 0.000 0.233 261 G C -0.024 174.910 174.900 0.056 0.000 1.703 261 G CA 0.743 45.858 45.100 0.026 0.000 1.020 261 G HN 1.607 nan 8.290 nan 0.000 0.600 262 S N -0.426 115.316 115.700 0.070 0.000 3.571 262 S HA 0.972 5.442 4.470 0.000 0.000 0.175 262 S C 0.754 175.397 174.600 0.072 0.000 0.907 262 S CA 1.679 59.956 58.200 0.130 0.000 1.087 262 S CB 0.379 63.735 63.200 0.260 0.000 1.471 262 S HN 2.568 nan 8.310 nan 0.000 0.877 263 A N 0.383 123.222 122.820 0.032 0.000 2.435 263 A HA 0.035 4.356 4.320 0.000 0.000 0.686 263 A C -0.674 176.895 177.584 -0.026 0.000 0.138 263 A CA -0.126 51.897 52.037 -0.025 0.000 0.024 263 A CB -2.058 16.931 19.000 -0.018 0.000 3.974 263 A HN 0.605 nan 8.150 nan 0.000 0.548 264 I N 2.772 123.300 120.570 -0.071 0.000 2.441 264 I HA 0.419 4.589 4.170 0.000 0.000 0.287 264 I C 0.791 176.874 176.117 -0.058 0.000 1.049 264 I CA 0.147 61.392 61.300 -0.091 0.000 1.381 264 I CB 1.316 39.233 38.000 -0.138 0.000 1.409 264 I HN 0.803 nan 8.210 nan 0.000 0.523 265 M N 6.251 125.827 119.600 -0.041 0.000 2.472 265 M HA 0.399 4.880 4.480 0.000 0.000 0.331 265 M C -0.984 175.283 176.300 -0.055 0.000 1.170 265 M CA -0.681 54.594 55.300 -0.042 0.000 1.009 265 M CB 1.290 33.879 32.600 -0.018 0.000 1.672 265 M HN 0.333 nan 8.290 nan 0.000 0.453 266 K N 2.678 123.041 120.400 -0.060 0.000 2.339 266 K HA 0.540 4.860 4.320 0.000 0.000 0.264 266 K C -1.448 175.111 176.600 -0.070 0.000 0.986 266 K CA -0.221 56.032 56.287 -0.057 0.000 0.866 266 K CB 1.627 34.105 32.500 -0.037 0.000 1.103 266 K HN 0.759 nan 8.250 nan 0.000 0.441 267 S N 0.366 116.031 115.700 -0.058 0.000 2.567 267 S HA 0.537 5.007 4.470 0.000 0.000 0.270 267 S C 0.144 174.722 174.600 -0.036 0.000 1.152 267 S CA -0.316 57.849 58.200 -0.058 0.000 0.835 267 S CB 1.222 64.382 63.200 -0.067 0.000 1.115 267 S HN 0.598 nan 8.310 nan 0.000 0.459 268 G N 1.505 110.288 108.800 -0.029 0.000 3.126 268 G HA2 0.294 4.254 3.960 0.000 0.000 0.224 268 G HA3 0.294 4.254 3.960 0.000 0.000 0.224 268 G C 0.260 175.157 174.900 -0.006 0.000 1.142 268 G CA -0.131 44.960 45.100 -0.015 0.000 0.759 268 G HN 0.552 nan 8.290 nan 0.000 0.550 269 L N 0.092 121.310 121.223 -0.008 0.000 2.476 269 L HA 0.594 4.934 4.340 0.000 0.000 0.255 269 L C 0.992 177.875 176.870 0.021 0.000 1.218 269 L CA -0.231 54.611 54.840 0.004 0.000 0.819 269 L CB 0.476 42.534 42.059 -0.002 0.000 1.119 269 L HN 0.296 nan 8.230 nan 0.000 0.485 270 E N 0.022 120.242 120.200 0.033 0.000 2.396 270 E HA 0.319 4.669 4.350 0.000 0.000 0.251 270 E C -1.297 175.366 176.600 0.104 0.000 0.949 270 E CA -0.698 55.742 56.400 0.065 0.000 0.834 270 E CB 0.629 30.364 29.700 0.057 0.000 1.309 270 E HN 0.423 nan 8.360 nan 0.000 0.405 271 Y N 0.472 120.766 120.300 -0.009 0.000 2.442 271 Y HA 0.451 5.001 4.550 0.000 0.000 0.330 271 Y C 1.364 177.264 175.900 -0.000 0.000 1.129 271 Y CA 0.590 58.685 58.100 -0.009 0.000 1.365 271 Y CB 1.180 39.626 38.460 -0.024 0.000 1.233 271 Y HN 0.501 nan 8.280 nan 0.000 0.529 272 G N 3.623 112.071 108.800 -0.587 0.000 3.371 272 G HA2 -0.002 3.958 3.960 0.000 0.000 0.248 272 G HA3 -0.002 3.958 3.960 0.000 0.000 0.248 272 G C -0.315 174.277 174.900 -0.513 0.000 1.161 272 G CA -0.377 44.468 45.100 -0.425 0.000 0.796 272 G HN 0.912 nan 8.290 nan 0.000 0.539 273 N N -0.551 117.581 118.700 -0.946 0.000 2.629 273 N HA -0.191 4.549 4.740 0.000 0.000 0.278 273 N C -0.006 175.354 175.510 -0.251 0.000 1.102 273 N CA 0.861 53.663 53.050 -0.414 0.000 0.759 273 N CB -1.616 36.825 38.487 -0.076 0.000 0.911 273 N HN 0.656 nan 8.380 nan 0.000 0.553 274 c N -1.578 116.861 118.600 -0.268 0.000 3.320 274 c HA 0.799 5.369 4.570 0.000 0.000 0.335 274 c C -0.699 173.368 174.090 -0.040 0.000 1.430 274 c CA -1.333 54.927 56.329 -0.115 0.000 1.271 274 c CB 1.746 44.182 42.510 -0.123 0.000 1.609 274 c HN 0.592 nan 8.230 nan 0.000 0.457 275 N N -0.512 118.186 118.700 -0.003 0.000 2.229 275 N HA 0.808 5.548 4.740 0.000 0.000 0.298 275 N C -1.082 174.443 175.510 0.024 0.000 1.114 275 N CA 0.313 53.384 53.050 0.035 0.000 0.776 275 N CB 2.497 41.009 38.487 0.041 0.000 1.501 275 N HN 1.152 nan 8.380 nan 0.000 0.474 276 T N -0.334 114.244 114.554 0.040 0.000 2.792 276 T HA 0.372 4.722 4.350 0.000 0.000 0.303 276 T C -0.087 174.628 174.700 0.026 0.000 1.310 276 T CA -0.416 61.697 62.100 0.022 0.000 1.007 276 T CB 1.266 70.139 68.868 0.008 0.000 1.335 276 T HN 0.233 nan 8.240 nan 0.000 0.504 277 K N 0.122 120.528 120.400 0.009 0.000 2.276 277 K HA 0.313 4.633 4.320 0.000 0.000 0.198 277 K C 0.679 177.276 176.600 -0.006 0.000 1.052 277 K CA 0.460 56.752 56.287 0.008 0.000 0.984 277 K CB 0.227 32.730 32.500 0.005 0.000 0.836 277 K HN 0.693 nan 8.250 nan 0.000 0.490 278 c N 1.856 120.442 118.600 -0.024 0.000 2.396 278 c HA 0.739 5.309 4.570 0.000 0.000 0.321 278 c C -1.338 172.695 174.090 -0.094 0.000 1.233 278 c CA -0.647 55.650 56.329 -0.054 0.000 1.440 278 c CB 0.657 43.137 42.510 -0.050 0.000 2.110 278 c HN 0.530 nan 8.230 nan 0.000 0.473 279 Q N 3.144 122.852 119.800 -0.154 0.000 2.353 279 Q HA 0.752 5.093 4.340 0.000 0.000 0.268 279 Q C -0.217 175.617 176.000 -0.277 0.000 1.045 279 Q CA 0.013 55.675 55.803 -0.236 0.000 0.811 279 Q CB 2.030 30.533 28.738 -0.392 0.000 1.305 279 Q HN 0.935 nan 8.270 nan 0.000 0.447 280 T N 0.138 114.532 114.554 -0.268 0.000 2.916 280 T HA 0.613 4.963 4.350 0.000 0.000 0.292 280 T C -2.143 172.351 174.700 -0.342 0.000 1.064 280 T CA -2.167 59.760 62.100 -0.288 0.000 1.011 280 T CB 1.469 70.174 68.868 -0.271 0.000 1.152 280 T HN 0.431 nan 8.240 nan 0.000 0.510 281 P HA 0.091 nan 4.420 nan 0.000 0.225 281 P C 1.178 178.275 177.300 -0.337 0.000 1.148 281 P CA 1.055 63.920 63.100 -0.391 0.000 0.779 281 P CB -0.033 31.356 31.700 -0.519 0.000 0.780 282 M N -2.677 116.677 119.600 -0.409 0.000 2.534 282 M HA 0.276 4.756 4.480 0.000 0.000 0.263 282 M C 0.935 177.056 176.300 -0.300 0.000 1.152 282 M CA 0.508 55.579 55.300 -0.381 0.000 1.145 282 M CB 0.455 32.711 32.600 -0.574 0.000 1.333 282 M HN -0.082 nan 8.290 nan 0.000 0.477 283 G N -0.230 108.412 108.800 -0.263 0.000 2.315 283 G HA2 0.554 4.514 3.960 0.000 0.000 0.294 283 G HA3 0.554 4.514 3.960 0.000 0.000 0.294 283 G C -2.129 172.734 174.900 -0.062 0.000 1.300 283 G CA -0.475 44.603 45.100 -0.035 0.000 0.843 283 G HN 0.220 nan 8.290 nan 0.000 0.527 284 A N -0.847 121.974 122.820 0.002 0.000 2.269 284 A HA 0.894 5.214 4.320 0.000 0.000 0.319 284 A C -0.266 177.315 177.584 -0.006 0.000 1.110 284 A CA -0.581 51.438 52.037 -0.031 0.000 0.847 284 A CB 0.653 19.638 19.000 -0.024 0.000 1.161 284 A HN 0.883 nan 8.150 nan 0.000 0.497 285 I N 1.000 121.546 120.570 -0.041 0.000 2.498 285 I HA 0.310 4.480 4.170 0.000 0.000 0.290 285 I C -0.712 175.392 176.117 -0.022 0.000 1.032 285 I CA -0.591 60.688 61.300 -0.035 0.000 1.073 285 I CB 2.157 40.101 38.000 -0.093 0.000 1.251 285 I HN 0.648 nan 8.210 nan 0.000 0.426 286 N N 4.198 122.893 118.700 -0.008 0.000 2.664 286 N HA 0.407 5.148 4.740 0.000 0.000 0.257 286 N C -1.546 173.966 175.510 0.004 0.000 1.108 286 N CA -0.088 52.959 53.050 -0.004 0.000 0.822 286 N CB 1.355 39.840 38.487 -0.004 0.000 1.199 286 N HN 0.618 nan 8.380 nan 0.000 0.529 287 S N 1.169 116.874 115.700 0.008 0.000 2.556 287 S HA 0.531 5.001 4.470 0.000 0.000 0.271 287 S C -0.113 174.497 174.600 0.017 0.000 1.135 287 S CA -0.479 57.733 58.200 0.019 0.000 0.858 287 S CB 1.155 64.376 63.200 0.036 0.000 1.114 287 S HN 0.269 nan 8.310 nan 0.000 0.468 288 S N 2.211 117.921 115.700 0.018 0.000 2.539 288 S HA 0.285 4.755 4.470 0.000 0.000 0.221 288 S C 0.434 175.039 174.600 0.008 0.000 0.987 288 S CA -0.308 57.897 58.200 0.009 0.000 0.929 288 S CB -0.057 63.147 63.200 0.007 0.000 0.832 288 S HN 0.632 nan 8.310 nan 0.000 0.492 289 M N 2.789 122.406 119.600 0.027 0.000 2.252 289 M HA 0.112 4.593 4.480 0.000 0.000 0.333 289 M C -1.470 174.822 176.300 -0.013 0.000 1.111 289 M CA -1.695 53.627 55.300 0.037 0.000 1.140 289 M CB -0.554 32.099 32.600 0.088 0.000 1.538 289 M HN -0.066 nan 8.290 nan 0.000 0.448 290 P HA 0.051 nan 4.420 nan 0.000 0.227 290 P C -0.239 176.758 177.300 -0.506 0.000 1.161 290 P CA 1.076 63.981 63.100 -0.326 0.000 0.788 290 P CB 0.356 31.790 31.700 -0.442 0.000 0.822 291 F N -0.328 119.640 119.950 0.030 0.000 2.611 291 F HA 0.534 5.061 4.527 0.000 0.000 0.324 291 F C 0.685 176.535 175.800 0.083 0.000 1.061 291 F CA -0.821 57.181 58.000 0.004 0.000 0.954 291 F CB 1.370 40.340 39.000 -0.050 0.000 1.301 291 F HN -0.083 nan 8.300 nan 0.000 0.482 292 H N -1.346 117.873 119.070 0.248 0.000 3.042 292 H HA 0.366 4.922 4.556 0.000 0.000 0.346 292 H C -1.781 173.627 175.328 0.133 0.000 1.294 292 H CA -1.475 54.676 56.048 0.171 0.000 1.141 292 H CB 1.056 30.922 29.762 0.174 0.000 1.872 292 H HN 0.570 nan 8.280 nan 0.000 0.541 293 N N 2.064 120.972 118.700 0.346 0.000 2.517 293 N HA 0.147 4.887 4.740 0.000 0.000 0.285 293 N C -0.228 175.598 175.510 0.527 0.000 1.528 293 N CA -0.413 52.772 53.050 0.225 0.000 0.892 293 N CB 0.578 39.077 38.487 0.020 0.000 1.356 293 N HN 0.280 nan 8.380 nan 0.000 0.495 294 I N 0.331 121.362 120.570 0.769 0.000 2.235 294 I HA 0.049 4.219 4.170 0.000 0.000 0.241 294 I C 0.447 176.773 176.117 0.349 0.000 1.085 294 I CA 1.497 63.031 61.300 0.390 0.000 1.378 294 I CB -1.136 36.919 38.000 0.092 0.000 1.076 294 I HN 0.443 nan 8.210 nan 0.000 0.415 295 H N -0.182 118.980 119.070 0.152 0.000 3.114 295 H HA 0.187 4.743 4.556 0.000 0.000 0.325 295 H C -2.262 172.670 175.328 -0.660 0.000 1.206 295 H CA -0.735 55.161 56.048 -0.252 0.000 1.316 295 H CB 2.001 31.655 29.762 -0.180 0.000 1.981 295 H HN -0.284 nan 8.280 nan 0.000 0.527 296 P HA -0.083 nan 4.420 nan 0.000 0.217 296 P C 0.002 177.131 177.300 -0.286 0.000 1.151 296 P CA 0.620 63.159 63.100 -0.936 0.000 0.828 296 P CB 0.575 31.826 31.700 -0.748 0.000 0.788 297 L N 2.122 123.301 121.223 -0.073 0.000 2.462 297 L HA 0.194 4.534 4.340 0.000 0.000 0.283 297 L C 1.160 178.061 176.870 0.052 0.000 1.166 297 L CA 0.480 55.357 54.840 0.061 0.000 0.964 297 L CB -1.246 40.884 42.059 0.119 0.000 1.294 297 L HN 0.115 nan 8.230 nan 0.000 0.449 298 T N 0.573 115.129 114.554 0.003 0.000 2.927 298 T HA 0.866 5.216 4.350 0.000 0.000 0.286 298 T C -0.337 174.325 174.700 -0.063 0.000 1.040 298 T CA -0.821 61.255 62.100 -0.041 0.000 1.010 298 T CB 2.672 71.549 68.868 0.016 0.000 1.177 298 T HN 0.312 nan 8.240 nan 0.000 0.546 299 I N -0.654 119.852 120.570 -0.106 0.000 2.722 299 I HA 0.638 4.809 4.170 0.000 0.000 0.292 299 I C -0.113 175.961 176.117 -0.071 0.000 1.267 299 I CA 0.571 61.819 61.300 -0.088 0.000 1.036 299 I CB 1.276 39.200 38.000 -0.127 0.000 1.281 299 I HN 1.475 nan 8.210 nan 0.000 0.423 300 G N 3.698 112.485 108.800 -0.023 0.000 2.549 300 G HA2 -0.115 3.846 3.960 0.000 0.000 0.404 300 G HA3 -0.115 3.846 3.960 0.000 0.000 0.404 300 G C -0.820 174.081 174.900 0.001 0.000 1.292 300 G CA -0.384 44.713 45.100 -0.006 0.000 0.935 300 G HN 0.820 nan 8.290 nan 0.000 0.512 301 E N -0.476 119.727 120.200 0.004 0.000 1.939 301 E HA 0.402 4.752 4.350 0.000 0.000 0.259 301 E C 0.507 177.113 176.600 0.010 0.000 1.259 301 E CA 0.472 56.876 56.400 0.007 0.000 0.971 301 E CB -0.396 29.307 29.700 0.005 0.000 1.055 301 E HN 0.787 nan 8.360 nan 0.000 0.420 302 c N 4.373 122.989 118.600 0.027 0.000 2.595 302 c HA 0.696 5.266 4.570 0.000 0.000 0.338 302 c C -1.637 172.510 174.090 0.095 0.000 1.219 302 c CA -1.544 54.819 56.329 0.056 0.000 1.811 302 c CB 1.273 43.831 42.510 0.079 0.000 2.313 302 c HN 0.642 nan 8.230 nan 0.000 0.499 303 P HA 0.403 nan 4.420 nan 0.000 0.278 303 P C -0.855 176.559 177.300 0.190 0.000 1.266 303 P CA -0.190 63.000 63.100 0.150 0.000 0.807 303 P CB 0.453 32.271 31.700 0.197 0.000 1.094 304 K N 0.876 121.285 120.400 0.015 0.000 2.339 304 K HA 0.134 4.454 4.320 0.000 0.000 0.286 304 K C -0.496 176.104 176.600 0.001 0.000 1.050 304 K CA -0.378 55.930 56.287 0.034 0.000 0.956 304 K CB -0.546 31.948 32.500 -0.009 0.000 0.990 304 K HN 0.607 nan 8.250 nan 0.000 0.475 305 Y N 2.199 122.350 120.300 -0.249 0.000 2.346 305 Y HA 0.434 4.984 4.550 0.000 0.000 0.330 305 Y C 0.286 176.090 175.900 -0.160 0.000 1.178 305 Y CA 0.157 57.980 58.100 -0.461 0.000 1.331 305 Y CB 1.050 39.303 38.460 -0.344 0.000 1.253 305 Y HN 0.667 nan 8.280 nan 0.000 0.529 306 V N 2.790 122.078 119.914 -1.043 0.000 3.178 306 V HA 0.456 4.576 4.120 0.000 0.000 0.302 306 V C -0.191 175.344 176.094 -0.932 0.000 1.262 306 V CA -1.347 60.479 62.300 -0.790 0.000 1.030 306 V CB 2.253 33.794 31.823 -0.470 0.000 1.074 306 V HN 0.767 nan 8.190 nan 0.000 0.438 307 K N 0.611 120.685 120.400 -0.543 0.000 2.487 307 K HA 0.230 4.550 4.320 0.000 0.000 0.192 307 K C 0.740 177.208 176.600 -0.219 0.000 1.027 307 K CA 0.291 56.384 56.287 -0.323 0.000 1.054 307 K CB 0.141 32.546 32.500 -0.158 0.000 0.824 307 K HN 0.762 nan 8.250 nan 0.000 0.510 308 S N -0.066 115.485 115.700 -0.249 0.000 2.566 308 S HA 0.024 4.494 4.470 0.000 0.000 0.280 308 S C 1.341 175.872 174.600 -0.115 0.000 1.343 308 S CA -0.016 58.078 58.200 -0.177 0.000 1.036 308 S CB 1.282 64.352 63.200 -0.216 0.000 0.866 308 S HN 0.486 nan 8.310 nan 0.000 0.526 309 G N 0.811 109.565 108.800 -0.077 0.000 2.673 309 G HA2 0.145 4.105 3.960 0.000 0.000 0.208 309 G HA3 0.145 4.105 3.960 0.000 0.000 0.208 309 G C 0.382 175.262 174.900 -0.034 0.000 1.128 309 G CA -0.065 45.012 45.100 -0.039 0.000 0.805 309 G HN 0.563 nan 8.290 nan 0.000 0.526 310 R N -0.676 119.794 120.500 -0.051 0.000 2.673 310 R HA 0.642 4.982 4.340 0.000 0.000 0.281 310 R C -2.210 174.051 176.300 -0.065 0.000 0.991 310 R CA -0.728 55.348 56.100 -0.041 0.000 0.896 310 R CB 1.725 32.007 30.300 -0.030 0.000 1.201 310 R HN 0.060 nan 8.270 nan 0.000 0.457 311 L N 4.446 125.640 121.223 -0.049 0.000 2.549 311 L HA 0.329 4.669 4.340 0.000 0.000 0.260 311 L C -1.772 175.088 176.870 -0.017 0.000 1.109 311 L CA -0.281 54.520 54.840 -0.066 0.000 0.900 311 L CB 1.913 43.899 42.059 -0.121 0.000 1.119 311 L HN 0.335 nan 8.230 nan 0.000 0.471 312 V N 4.215 124.121 119.914 -0.013 0.000 2.409 312 V HA 0.500 4.620 4.120 0.000 0.000 0.291 312 V C 0.071 176.171 176.094 0.011 0.000 1.020 312 V CA -0.676 61.630 62.300 0.009 0.000 0.848 312 V CB 2.021 33.849 31.823 0.009 0.000 0.990 312 V HN 0.412 nan 8.190 nan 0.000 0.430 313 L N 4.096 125.335 121.223 0.027 0.000 2.292 313 L HA 0.682 5.022 4.340 0.000 0.000 0.284 313 L C 0.844 177.733 176.870 0.030 0.000 1.065 313 L CA -0.326 54.530 54.840 0.027 0.000 0.806 313 L CB 1.551 43.634 42.059 0.040 0.000 1.175 313 L HN 0.827 nan 8.230 nan 0.000 0.431 314 A N 2.110 124.945 122.820 0.025 0.000 2.462 314 A HA 0.403 4.724 4.320 0.000 0.000 0.243 314 A C 0.843 178.451 177.584 0.039 0.000 1.076 314 A CA 0.400 52.457 52.037 0.032 0.000 0.773 314 A CB 0.432 19.445 19.000 0.022 0.000 1.010 314 A HN 0.893 nan 8.150 nan 0.000 0.493 315 T N 0.084 114.673 114.554 0.059 0.000 3.232 315 T HA 0.390 4.741 4.350 0.000 0.000 0.259 315 T C 1.118 175.853 174.700 0.058 0.000 0.987 315 T CA 0.794 62.922 62.100 0.047 0.000 1.096 315 T CB -0.674 68.222 68.868 0.048 0.000 1.131 315 T HN 1.084 nan 8.240 nan 0.000 0.445 316 G N 2.185 111.068 108.800 0.139 0.000 2.494 316 G HA2 0.635 4.595 3.960 0.000 0.000 0.270 316 G HA3 0.635 4.595 3.960 0.000 0.000 0.270 316 G C -0.134 174.847 174.900 0.135 0.000 1.423 316 G CA -0.614 44.615 45.100 0.215 0.000 1.055 316 G HN 0.790 nan 8.290 nan 0.000 0.536 317 L N -2.620 118.689 121.223 0.144 0.000 2.421 317 L HA 0.734 5.074 4.340 0.000 0.000 0.267 317 L C 0.766 177.657 176.870 0.036 0.000 1.036 317 L CA -1.320 53.550 54.840 0.051 0.000 0.829 317 L CB 0.870 42.929 42.059 -0.000 0.000 1.437 317 L HN 0.451 nan 8.230 nan 0.000 0.488 318 R N 1.118 121.608 120.500 -0.017 0.000 2.585 318 R HA 0.005 4.345 4.340 0.000 0.000 0.275 318 R C -0.566 175.745 176.300 0.018 0.000 1.018 318 R CA 0.021 56.113 56.100 -0.012 0.000 1.072 318 R CB 0.148 30.425 30.300 -0.039 0.000 0.953 318 R HN 0.762 nan 8.270 nan 0.000 0.419 319 N N 3.751 122.461 118.700 0.017 0.000 2.500 319 N HA 0.165 4.905 4.740 0.000 0.000 0.236 319 N C -1.685 173.841 175.510 0.025 0.000 1.022 319 N CA -0.407 52.654 53.050 0.018 0.000 0.935 319 N CB 1.220 39.695 38.487 -0.020 0.000 1.147 319 N HN 0.265 nan 8.380 nan 0.000 0.512 320 V N 5.359 125.312 119.914 0.065 0.000 2.384 320 V HA 0.460 4.580 4.120 0.000 0.000 0.287 320 V C -1.231 174.882 176.094 0.031 0.000 1.020 320 V CA -1.224 61.112 62.300 0.060 0.000 0.850 320 V CB 0.996 32.886 31.823 0.111 0.000 0.987 320 V HN 0.668 nan 8.190 nan 0.000 0.436 321 P HA 0.000 nan 4.420 nan 0.000 0.216 321 P CA 0.000 63.093 63.100 -0.013 0.000 0.800 321 P CB 0.000 31.693 31.700 -0.012 0.000 0.726