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 2wrg_1_H DATA FIRST_RESID 5 DATA SEQUENCE DTICIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcKKGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDLL LTASSWSYIV ETSNSENGTc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FEKFEIFPKT SSWPNHETKG VTAAcSYAGA SSFYRNLLWL DATA SEQUENCE TKKGSSYPKL SKSYVNNKGK EVLVLWGVHH PPTGTDQQSL YQNADAYVSV DATA SEQUENCE GSSKYNRRFT PEIAARPKVR DQAGRMNYYW TLLEPGDTIT FEATGNLIAP DATA SEQUENCE WYAFALNRGS GSGIITSDAP VHDcNTKcQT PHGAINSSLP FQNIHPVTIG DATA SEQUENCE EcPKYVRSTK LRMATGLRNI PSRQ 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 T N -0.461 114.092 114.554 -0.001 0.000 2.956 6 T HA 0.773 5.131 4.350 0.012 0.000 0.312 6 T C -0.827 173.872 174.700 -0.000 0.000 1.151 6 T CA -0.784 61.316 62.100 -0.001 0.000 1.024 6 T CB 1.430 70.297 68.868 -0.002 0.000 1.140 6 T HN 0.343 nan 8.240 nan 0.000 0.473 7 I N 1.459 122.029 120.570 0.001 0.000 2.530 7 I HA 0.758 4.935 4.170 0.012 0.000 0.297 7 I C -1.078 175.041 176.117 0.002 0.000 1.011 7 I CA -0.661 60.641 61.300 0.002 0.000 1.107 7 I CB 1.240 39.243 38.000 0.004 0.000 1.285 7 I HN 0.966 nan 8.210 nan 0.000 0.436 8 C N 6.728 126.029 119.300 0.001 0.000 2.634 8 C HA 0.613 5.080 4.460 0.012 0.000 0.313 8 C C -0.346 174.648 174.990 0.007 0.000 1.198 8 C CA -0.612 58.407 59.018 0.001 0.000 1.605 8 C CB 1.285 29.019 27.740 -0.009 0.000 2.196 8 C HN 0.515 nan 8.230 nan 0.000 0.486 9 I N 2.257 122.837 120.570 0.016 0.000 2.488 9 I HA 0.803 4.980 4.170 0.012 0.000 0.299 9 I C 0.770 176.909 176.117 0.036 0.000 0.984 9 I CA 0.868 62.188 61.300 0.033 0.000 1.250 9 I CB 1.213 39.240 38.000 0.046 0.000 1.389 9 I HN 0.941 nan 8.210 nan 0.000 0.488 10 G N 3.871 112.702 108.800 0.053 0.000 2.441 10 G HA2 0.533 4.500 3.960 0.012 0.000 0.294 10 G HA3 0.533 4.500 3.960 0.012 0.000 0.294 10 G C -2.043 172.912 174.900 0.091 0.000 1.393 10 G CA -0.686 44.422 45.100 0.014 0.000 0.796 10 G HN 0.485 nan 8.290 nan 0.000 0.494 11 Y N -1.593 118.731 120.300 0.038 0.000 2.536 11 Y HA 0.793 5.350 4.550 0.013 0.000 0.347 11 Y C 0.099 176.051 175.900 0.087 0.000 1.000 11 Y CA -1.552 56.588 58.100 0.066 0.000 1.051 11 Y CB 1.001 39.496 38.460 0.059 0.000 1.259 11 Y HN 0.840 nan 8.280 nan 0.000 0.468 12 H N 1.362 120.540 119.070 0.180 0.000 2.948 12 H HA 0.503 5.066 4.556 0.012 0.000 0.351 12 H C -0.821 174.587 175.328 0.133 0.000 1.079 12 H CA 0.754 56.873 56.048 0.118 0.000 1.407 12 H CB 0.499 30.346 29.762 0.142 0.000 1.373 12 H HN 1.027 nan 8.280 nan 0.000 0.605 13 A N 4.017 126.461 122.820 -0.627 0.000 2.566 13 A HA 0.597 4.924 4.320 0.012 0.000 0.292 13 A C -1.035 176.166 177.584 -0.638 0.000 1.112 13 A CA -0.301 51.470 52.037 -0.444 0.000 0.707 13 A CB 1.588 20.465 19.000 -0.205 0.000 1.302 13 A HN 1.041 nan 8.150 nan 0.000 0.409 14 N N -0.902 117.607 118.700 -0.318 0.000 3.449 14 N HA 0.183 4.930 4.740 0.012 0.000 0.312 14 N C -0.572 174.876 175.510 -0.103 0.000 1.557 14 N CA -0.144 52.788 53.050 -0.196 0.000 0.864 14 N CB 0.035 38.456 38.487 -0.109 0.000 1.799 14 N HN 0.402 nan 8.380 nan 0.000 0.554 15 N N -1.070 117.591 118.700 -0.065 0.000 2.370 15 N HA 0.024 4.772 4.740 0.012 0.000 0.198 15 N C -0.240 175.243 175.510 -0.045 0.000 1.156 15 N CA -0.152 52.871 53.050 -0.046 0.000 0.839 15 N CB -0.262 38.208 38.487 -0.029 0.000 0.989 15 N HN 0.507 nan 8.380 nan 0.000 0.468 16 S N 0.617 116.279 115.700 -0.064 0.000 2.572 16 S HA 0.178 4.655 4.470 0.012 0.000 0.279 16 S C 1.001 175.575 174.600 -0.044 0.000 1.341 16 S CA 0.109 58.270 58.200 -0.064 0.000 1.043 16 S CB 0.471 63.605 63.200 -0.110 0.000 0.887 16 S HN 0.506 nan 8.310 nan 0.000 0.516 17 T N 0.123 114.658 114.554 -0.031 0.000 3.111 17 T HA 0.255 4.612 4.350 0.012 0.000 0.284 17 T C -0.429 174.262 174.700 -0.014 0.000 0.983 17 T CA -0.576 61.512 62.100 -0.021 0.000 0.900 17 T CB -0.218 68.640 68.868 -0.016 0.000 1.132 17 T HN 0.500 nan 8.240 nan 0.000 0.531 18 D N 4.076 124.466 120.400 -0.016 0.000 2.571 18 D HA 0.240 4.888 4.640 0.012 0.000 0.231 18 D C 0.512 176.811 176.300 -0.002 0.000 1.133 18 D CA 0.993 54.990 54.000 -0.006 0.000 0.862 18 D CB 0.969 41.768 40.800 -0.002 0.000 1.179 18 D HN 0.601 nan 8.370 nan 0.000 0.474 19 T N -1.674 112.880 114.554 0.001 0.000 2.861 19 T HA 0.649 5.006 4.350 0.012 0.000 0.287 19 T C -0.153 174.550 174.700 0.004 0.000 1.003 19 T CA -0.985 61.116 62.100 0.002 0.000 0.977 19 T CB 1.380 70.247 68.868 -0.002 0.000 0.996 19 T HN 0.200 nan 8.240 nan 0.000 0.448 20 V N -0.956 118.961 119.914 0.005 0.000 3.001 20 V HA 0.731 4.858 4.120 0.012 0.000 0.314 20 V C -1.145 174.948 176.094 -0.001 0.000 1.099 20 V CA -1.056 61.247 62.300 0.005 0.000 0.989 20 V CB 2.077 33.906 31.823 0.011 0.000 1.040 20 V HN 0.904 nan 8.190 nan 0.000 0.434 21 D N 2.399 122.796 120.400 -0.005 0.000 2.177 21 D HA 0.552 5.199 4.640 0.012 0.000 0.247 21 D C 0.273 176.567 176.300 -0.009 0.000 1.063 21 D CA 0.169 54.163 54.000 -0.010 0.000 0.867 21 D CB 2.134 42.924 40.800 -0.015 0.000 1.168 21 D HN 1.024 nan 8.370 nan 0.000 0.445 22 T N -2.112 112.436 114.554 -0.010 0.000 2.937 22 T HA 0.233 4.590 4.350 0.012 0.000 0.283 22 T C 1.058 175.751 174.700 -0.013 0.000 1.012 22 T CA -0.731 61.364 62.100 -0.010 0.000 0.997 22 T CB 1.432 70.294 68.868 -0.009 0.000 1.136 22 T HN 0.038 nan 8.240 nan 0.000 0.551 23 V N 0.757 120.664 119.914 -0.013 0.000 2.548 23 V HA 0.104 4.232 4.120 0.012 0.000 0.249 23 V C 1.974 178.060 176.094 -0.013 0.000 1.055 23 V CA 1.431 63.723 62.300 -0.014 0.000 1.065 23 V CB -0.928 30.887 31.823 -0.013 0.000 0.681 23 V HN 0.794 nan 8.190 nan 0.000 0.462 24 L N -0.468 120.748 121.223 -0.011 0.000 2.477 24 L HA 0.317 4.664 4.340 0.012 0.000 0.220 24 L C 0.969 177.833 176.870 -0.010 0.000 1.106 24 L CA 0.490 55.324 54.840 -0.010 0.000 0.851 24 L CB 0.133 42.186 42.059 -0.010 0.000 0.994 24 L HN 0.387 nan 8.230 nan 0.000 0.462 25 E N 0.520 120.714 120.200 -0.010 0.000 2.290 25 E HA 0.275 4.633 4.350 0.012 0.000 0.274 25 E C -1.019 175.575 176.600 -0.009 0.000 0.889 25 E CA -0.594 55.801 56.400 -0.009 0.000 0.760 25 E CB 1.812 31.508 29.700 -0.008 0.000 1.206 25 E HN -0.058 nan 8.360 nan 0.000 0.419 26 K N 2.355 122.749 120.400 -0.009 0.000 2.154 26 K HA 0.214 4.541 4.320 0.012 0.000 0.264 26 K C -0.195 176.401 176.600 -0.008 0.000 1.008 26 K CA -0.503 55.778 56.287 -0.010 0.000 0.937 26 K CB 0.544 33.038 32.500 -0.011 0.000 1.002 26 K HN 0.555 nan 8.250 nan 0.000 0.469 27 N N 1.194 119.889 118.700 -0.007 0.000 2.608 27 N HA -0.162 4.585 4.740 0.012 0.000 0.273 27 N C -1.625 173.882 175.510 -0.004 0.000 1.133 27 N CA 0.253 53.300 53.050 -0.006 0.000 0.726 27 N CB -0.492 37.992 38.487 -0.006 0.000 0.890 27 N HN 0.209 nan 8.380 nan 0.000 0.548 28 V N 2.292 122.204 119.914 -0.003 0.000 2.398 28 V HA 0.304 4.431 4.120 0.012 0.000 0.286 28 V C 0.813 176.908 176.094 0.001 0.000 1.026 28 V CA -0.547 61.752 62.300 -0.001 0.000 0.868 28 V CB 1.897 33.719 31.823 -0.001 0.000 0.982 28 V HN 0.347 nan 8.190 nan 0.000 0.443 29 T N 5.425 119.980 114.554 0.001 0.000 2.851 29 T HA 0.464 4.822 4.350 0.012 0.000 0.298 29 T C -0.069 174.634 174.700 0.006 0.000 0.977 29 T CA -0.105 61.995 62.100 0.000 0.000 1.126 29 T CB 0.958 69.823 68.868 -0.004 0.000 0.916 29 T HN 0.715 nan 8.240 nan 0.000 0.529 30 V N 0.786 120.703 119.914 0.006 0.000 3.001 30 V HA 0.639 4.766 4.120 0.012 0.000 0.314 30 V C 1.251 177.344 176.094 -0.003 0.000 1.099 30 V CA -0.561 61.751 62.300 0.020 0.000 0.989 30 V CB 1.306 33.151 31.823 0.036 0.000 1.040 30 V HN 0.847 nan 8.190 nan 0.000 0.434 31 T N -0.795 113.769 114.554 0.017 0.000 2.867 31 T HA 0.056 4.414 4.350 0.012 0.000 0.268 31 T C 0.545 174.994 174.700 -0.418 0.000 1.057 31 T CA 1.631 63.656 62.100 -0.125 0.000 1.136 31 T CB -0.544 68.363 68.868 0.065 0.000 0.874 31 T HN 0.931 nan 8.240 nan 0.000 0.466 32 H N -0.018 119.089 119.070 0.062 0.000 3.016 32 H HA 0.709 5.272 4.556 0.012 0.000 0.362 32 H C -0.739 174.607 175.328 0.029 0.000 1.233 32 H CA -0.466 55.607 56.048 0.042 0.000 1.124 32 H CB 2.155 31.937 29.762 0.034 0.000 1.850 32 H HN 0.408 nan 8.280 nan 0.000 0.549 33 S N -0.006 115.781 115.700 0.144 0.000 2.587 33 S HA 0.677 5.154 4.470 0.012 0.000 0.269 33 S C -1.112 173.529 174.600 0.068 0.000 1.154 33 S CA -0.553 57.698 58.200 0.086 0.000 0.824 33 S CB 1.034 64.268 63.200 0.056 0.000 1.118 33 S HN 0.929 nan 8.310 nan 0.000 0.462 34 V N -0.709 119.236 119.914 0.052 0.000 2.960 34 V HA 0.686 4.813 4.120 0.012 0.000 0.315 34 V C -0.456 175.664 176.094 0.043 0.000 1.087 34 V CA -0.916 61.410 62.300 0.043 0.000 0.982 34 V CB 1.644 33.488 31.823 0.036 0.000 1.039 34 V HN 1.089 nan 8.190 nan 0.000 0.437 35 N N 1.584 120.309 118.700 0.041 0.000 2.456 35 N HA 0.503 5.250 4.740 0.012 0.000 0.288 35 N C 0.068 175.614 175.510 0.060 0.000 1.059 35 N CA -0.741 52.338 53.050 0.048 0.000 0.946 35 N CB 1.610 40.121 38.487 0.041 0.000 1.150 35 N HN 0.822 nan 8.380 nan 0.000 0.479 36 L N 2.480 123.758 121.223 0.092 0.000 2.731 36 L HA 0.248 4.595 4.340 0.012 0.000 0.240 36 L C -0.243 176.740 176.870 0.189 0.000 1.120 36 L CA -0.050 54.871 54.840 0.136 0.000 0.913 36 L CB 0.374 42.563 42.059 0.216 0.000 1.213 36 L HN 0.490 nan 8.230 nan 0.000 0.515 37 L N 0.830 122.143 121.223 0.151 0.000 2.287 37 L HA 0.402 4.749 4.340 0.012 0.000 0.287 37 L C -0.116 176.816 176.870 0.103 0.000 1.022 37 L CA -0.288 54.645 54.840 0.156 0.000 0.814 37 L CB 1.288 43.412 42.059 0.109 0.000 1.217 37 L HN -0.118 nan 8.230 nan 0.000 0.420 38 E N 2.512 122.775 120.200 0.106 0.000 2.180 38 E HA 0.244 4.602 4.350 0.012 0.000 0.283 38 E C -0.632 176.028 176.600 0.100 0.000 1.061 38 E CA 0.119 56.571 56.400 0.086 0.000 0.861 38 E CB 0.657 30.405 29.700 0.080 0.000 1.056 38 E HN 0.633 nan 8.360 nan 0.000 0.407 39 D N 1.435 121.883 120.400 0.081 0.000 2.620 39 D HA 0.159 4.806 4.640 0.012 0.000 0.260 39 D C -0.845 175.497 176.300 0.070 0.000 1.367 39 D CA -0.467 53.585 54.000 0.087 0.000 0.805 39 D CB 0.142 40.981 40.800 0.065 0.000 1.096 39 D HN 0.080 nan 8.370 nan 0.000 0.488 40 S N -0.031 115.708 115.700 0.065 0.000 2.557 40 S HA 0.535 5.012 4.470 0.012 0.000 0.291 40 S C -0.797 173.843 174.600 0.068 0.000 1.116 40 S CA -0.897 57.314 58.200 0.018 0.000 0.992 40 S CB 1.165 64.360 63.200 -0.008 0.000 1.028 40 S HN 0.555 nan 8.310 nan 0.000 0.484 41 H N 0.923 120.020 119.070 0.046 0.000 2.713 41 H HA 0.650 5.214 4.556 0.013 0.000 0.340 41 H C -0.058 175.288 175.328 0.031 0.000 1.271 41 H CA -0.945 55.131 56.048 0.047 0.000 1.306 41 H CB 0.602 30.408 29.762 0.073 0.000 1.839 41 H HN 0.474 nan 8.280 nan 0.000 0.627 45 K N 0.602 121.101 120.400 0.166 0.000 2.422 45 K HA 0.653 4.981 4.320 0.012 0.000 0.251 45 K C -0.553 176.128 176.600 0.134 0.000 0.933 45 K CA -0.665 55.737 56.287 0.191 0.000 0.798 45 K CB 2.678 35.336 32.500 0.263 0.000 1.238 45 K HN -0.025 nan 8.250 nan 0.000 0.428 46 L N 2.979 124.272 121.223 0.117 0.000 2.325 46 L HA 0.255 4.602 4.340 0.012 0.000 0.284 46 L C -0.284 176.666 176.870 0.134 0.000 1.089 46 L CA -0.594 54.309 54.840 0.106 0.000 0.836 46 L CB -0.017 42.090 42.059 0.079 0.000 1.184 46 L HN 0.655 nan 8.230 nan 0.000 0.444 47 c N 2.723 121.411 118.600 0.147 0.000 2.380 47 c HA 0.401 4.978 4.570 0.012 0.000 0.393 47 c C 1.226 175.418 174.090 0.169 0.000 1.284 47 c CA -0.880 55.529 56.329 0.133 0.000 2.033 47 c CB 1.787 44.354 42.510 0.095 0.000 2.165 47 c HN 0.757 nan 8.230 nan 0.000 0.540 48 K N 0.374 120.846 120.400 0.119 0.000 2.774 48 K HA 0.070 4.397 4.320 0.012 0.000 0.297 48 K C 0.587 177.270 176.600 0.137 0.000 1.044 48 K CA -0.318 56.042 56.287 0.121 0.000 1.011 48 K CB -0.100 32.442 32.500 0.070 0.000 1.214 48 K HN 0.353 nan 8.250 nan 0.000 0.477 49 K N 0.928 121.356 120.400 0.046 0.000 3.785 49 K HA -0.277 4.050 4.320 0.012 0.000 0.265 49 K C 0.749 177.367 176.600 0.031 0.000 0.768 49 K CA 1.220 57.525 56.287 0.030 0.000 0.544 49 K CB -1.860 30.656 32.500 0.026 0.000 1.799 49 K HN 0.945 nan 8.250 nan 0.000 0.448 50 G N -1.022 107.798 108.800 0.034 0.000 2.347 50 G HA2 -0.325 3.642 3.960 0.012 0.000 0.247 50 G HA3 -0.325 3.642 3.960 0.012 0.000 0.247 50 G C 0.468 175.387 174.900 0.032 0.000 1.037 50 G CA 0.344 45.461 45.100 0.029 0.000 0.622 50 G HN 0.411 nan 8.290 nan 0.000 0.521 51 I N 1.636 122.230 120.570 0.040 0.000 2.664 51 I HA 0.649 4.827 4.170 0.012 0.000 0.308 51 I C 0.847 176.990 176.117 0.043 0.000 0.984 51 I CA -0.525 60.797 61.300 0.036 0.000 1.213 51 I CB 1.783 39.800 38.000 0.028 0.000 1.379 51 I HN 0.334 nan 8.210 nan 0.000 0.501 52 A N 5.790 128.617 122.820 0.012 0.000 2.282 52 A HA 0.703 5.031 4.320 0.012 0.000 0.319 52 A C -2.472 175.025 177.584 -0.144 0.000 1.121 52 A CA -1.607 50.404 52.037 -0.043 0.000 0.836 52 A CB 0.221 19.190 19.000 -0.051 0.000 1.146 52 A HN 0.431 nan 8.150 nan 0.000 0.494 53 P HA 0.220 nan 4.420 nan 0.000 0.274 53 P C -0.607 176.405 177.300 -0.480 0.000 1.231 53 P CA -0.296 62.363 63.100 -0.735 0.000 0.790 53 P CB 0.642 31.658 31.700 -1.140 0.000 0.951 54 L N 2.836 123.702 121.223 -0.594 0.000 2.360 54 L HA 0.125 4.473 4.340 0.012 0.000 0.276 54 L C 0.178 176.646 176.870 -0.670 0.000 1.121 54 L CA 0.619 54.999 54.840 -0.768 0.000 0.845 54 L CB -0.140 41.001 42.059 -1.530 0.000 1.143 54 L HN 0.276 nan 8.230 nan 0.000 0.452 55 Q N 5.386 124.870 119.800 -0.527 0.000 2.245 55 Q HA 0.358 4.705 4.340 0.012 0.000 0.256 55 Q C -0.007 175.718 176.000 -0.459 0.000 0.942 55 Q CA -0.558 54.992 55.803 -0.423 0.000 0.896 55 Q CB 2.228 30.790 28.738 -0.294 0.000 1.272 55 Q HN 0.774 nan 8.270 nan 0.000 0.442 56 L N 0.966 121.952 121.223 -0.395 0.000 2.858 56 L HA 0.218 4.565 4.340 0.012 0.000 0.251 56 L C 1.099 177.845 176.870 -0.208 0.000 1.149 56 L CA 0.303 54.923 54.840 -0.366 0.000 0.955 56 L CB 0.162 41.987 42.059 -0.391 0.000 1.289 56 L HN 1.051 nan 8.230 nan 0.000 0.542 57 G N 2.361 111.054 108.800 -0.178 0.000 2.602 57 G HA2 -0.407 3.561 3.960 0.012 0.000 0.310 57 G HA3 -0.407 3.561 3.960 0.012 0.000 0.310 57 G C 0.970 175.818 174.900 -0.087 0.000 1.183 57 G CA 0.617 45.647 45.100 -0.116 0.000 0.979 57 G HN 0.339 nan 8.290 nan 0.000 0.545 58 K N 0.945 121.310 120.400 -0.058 0.000 2.404 58 K HA 0.274 4.601 4.320 0.012 0.000 0.194 58 K C 0.645 177.229 176.600 -0.027 0.000 1.023 58 K CA 0.863 57.128 56.287 -0.036 0.000 1.094 58 K CB -0.335 32.153 32.500 -0.019 0.000 0.841 58 K HN 0.521 nan 8.250 nan 0.000 0.523 59 c N 2.921 121.501 118.600 -0.034 0.000 2.365 59 c HA 0.397 4.974 4.570 0.012 0.000 0.349 59 c C 0.260 174.331 174.090 -0.032 0.000 1.191 59 c CA -0.996 55.328 56.329 -0.008 0.000 2.114 59 c CB 0.915 43.445 42.510 0.034 0.000 2.367 59 c HN 0.653 nan 8.230 nan 0.000 0.530 60 N N 1.030 119.730 118.700 0.000 0.000 2.502 60 N HA 0.371 5.118 4.740 0.012 0.000 0.280 60 N C 0.826 176.368 175.510 0.054 0.000 1.223 60 N CA -0.883 52.165 53.050 -0.004 0.000 0.966 60 N CB 0.263 38.764 38.487 0.022 0.000 1.203 60 N HN 0.442 nan 8.380 nan 0.000 0.565 61 I N -0.569 120.033 120.570 0.052 0.000 2.181 61 I HA -0.334 3.843 4.170 0.012 0.000 0.247 61 I C 2.100 178.320 176.117 0.172 0.000 1.081 61 I CA 2.032 63.425 61.300 0.154 0.000 1.340 61 I CB -1.884 36.136 38.000 0.033 0.000 1.036 61 I HN 0.747 nan 8.210 nan 0.000 0.417 62 A N 1.174 124.031 122.820 0.062 0.000 1.858 62 A HA -0.073 4.255 4.320 0.012 0.000 0.216 62 A C 2.563 180.126 177.584 -0.036 0.000 1.190 62 A CA 1.925 53.898 52.037 -0.106 0.000 0.617 62 A CB -1.391 17.374 19.000 -0.392 0.000 0.827 62 A HN 0.428 nan 8.150 nan 0.000 0.443 63 G N -1.580 107.224 108.800 0.007 0.000 2.422 63 G HA2 -0.280 3.688 3.960 0.012 0.000 0.218 63 G HA3 -0.280 3.688 3.960 0.012 0.000 0.218 63 G C 1.414 176.364 174.900 0.084 0.000 1.146 63 G CA 1.177 46.302 45.100 0.042 0.000 0.769 63 G HN 0.761 nan 8.290 nan 0.000 0.547 64 W N 1.006 122.262 121.300 -0.072 0.000 2.388 64 W HA 0.134 4.800 4.660 0.011 0.000 0.294 64 W C 2.072 178.576 176.519 -0.024 0.000 1.212 64 W CA 0.785 58.087 57.345 -0.071 0.000 1.271 64 W CB -0.287 29.086 29.460 -0.145 0.000 1.126 64 W HN 0.099 nan 8.180 nan 0.000 0.535 65 L N 0.257 121.233 121.223 -0.411 0.000 2.044 65 L HA -0.186 4.161 4.340 0.012 0.000 0.205 65 L C 2.551 179.306 176.870 -0.192 0.000 1.075 65 L CA 1.286 55.790 54.840 -0.560 0.000 0.747 65 L CB -0.928 40.905 42.059 -0.377 0.000 0.903 65 L HN 0.034 nan 8.230 nan 0.000 0.435 66 L N -0.401 120.698 121.223 -0.206 0.000 2.201 66 L HA -0.032 4.316 4.340 0.012 0.000 0.212 66 L C 1.203 177.962 176.870 -0.184 0.000 1.105 66 L CA 0.811 55.447 54.840 -0.342 0.000 0.775 66 L CB -0.602 40.998 42.059 -0.764 0.000 0.913 66 L HN 0.565 nan 8.230 nan 0.000 0.440 67 G N 0.935 109.692 108.800 -0.073 0.000 2.255 67 G HA2 -0.257 3.711 3.960 0.012 0.000 0.239 67 G HA3 -0.257 3.711 3.960 0.012 0.000 0.239 67 G C 0.079 175.040 174.900 0.102 0.000 1.083 67 G CA -0.089 45.002 45.100 -0.015 0.000 0.826 67 G HN 0.380 nan 8.290 nan 0.000 0.493 68 N N 0.371 119.168 118.700 0.162 0.000 2.293 68 N HA 0.048 4.795 4.740 0.012 0.000 0.253 68 N C -0.727 174.810 175.510 0.044 0.000 1.248 68 N CA -0.258 52.871 53.050 0.132 0.000 0.845 68 N CB 0.922 39.479 38.487 0.116 0.000 1.073 68 N HN 0.085 nan 8.380 nan 0.000 0.464 69 P HA -0.044 nan 4.420 nan 0.000 0.231 69 P C 0.319 177.688 177.300 0.116 0.000 1.158 69 P CA 0.965 64.082 63.100 0.029 0.000 0.763 69 P CB 0.277 32.031 31.700 0.090 0.000 0.805 70 E N -1.698 118.562 120.200 0.101 0.000 2.474 70 E HA 0.042 4.400 4.350 0.012 0.000 0.194 70 E C 0.273 176.918 176.600 0.075 0.000 1.041 70 E CA 0.377 56.840 56.400 0.106 0.000 0.874 70 E CB -0.153 29.591 29.700 0.073 0.000 0.914 70 E HN 0.275 nan 8.360 nan 0.000 0.498 71 c N 2.110 120.749 118.600 0.064 0.000 2.339 71 c HA 0.284 4.861 4.570 0.012 0.000 0.361 71 c C 1.073 175.192 174.090 0.049 0.000 1.378 71 c CA -0.849 55.519 56.329 0.066 0.000 1.763 71 c CB -1.110 41.465 42.510 0.109 0.000 2.632 71 c HN 0.136 nan 8.230 nan 0.000 0.576 72 D N 1.097 121.516 120.400 0.032 0.000 2.348 72 D HA 0.005 4.652 4.640 0.012 0.000 0.211 72 D C 2.039 178.345 176.300 0.011 0.000 0.998 72 D CA 0.638 54.637 54.000 -0.001 0.000 0.873 72 D CB 0.236 41.025 40.800 -0.018 0.000 0.925 72 D HN 0.600 nan 8.370 nan 0.000 0.524 73 L N -1.058 120.179 121.223 0.022 0.000 2.130 73 L HA 0.156 4.503 4.340 0.012 0.000 0.200 73 L C 1.950 178.825 176.870 0.009 0.000 1.075 73 L CA 0.397 55.244 54.840 0.012 0.000 0.768 73 L CB -1.233 40.830 42.059 0.005 0.000 0.933 73 L HN -0.134 nan 8.230 nan 0.000 0.451 74 L N -0.424 120.802 121.223 0.005 0.000 2.749 74 L HA 0.127 4.474 4.340 0.012 0.000 0.245 74 L C 1.363 178.276 176.870 0.072 0.000 1.156 74 L CA 0.349 55.178 54.840 -0.017 0.000 0.890 74 L CB -0.899 41.099 42.059 -0.101 0.000 1.036 74 L HN 0.206 nan 8.230 nan 0.000 0.441 75 L N 2.269 123.551 121.223 0.099 0.000 3.566 75 L HA 0.047 4.395 4.340 0.012 0.000 0.256 75 L C 0.277 177.231 176.870 0.140 0.000 1.404 75 L CA 0.267 55.194 54.840 0.144 0.000 1.080 75 L CB -1.065 41.023 42.059 0.047 0.000 1.522 75 L HN 0.598 nan 8.230 nan 0.000 0.430 76 T N -2.205 112.427 114.554 0.131 0.000 3.066 76 T HA 0.776 5.134 4.350 0.012 0.000 0.318 76 T C -0.526 174.228 174.700 0.090 0.000 0.979 76 T CA -0.480 61.678 62.100 0.096 0.000 1.025 76 T CB 1.837 70.722 68.868 0.029 0.000 1.002 76 T HN 0.167 nan 8.240 nan 0.000 0.453 77 A N 1.939 124.883 122.820 0.207 0.000 2.601 77 A HA 0.916 5.243 4.320 0.012 0.000 0.291 77 A C 0.420 178.223 177.584 0.364 0.000 1.075 77 A CA -0.226 51.965 52.037 0.257 0.000 0.671 77 A CB 1.055 20.235 19.000 0.300 0.000 1.277 77 A HN 1.706 nan 8.150 nan 0.000 0.417 78 S N -1.210 114.709 115.700 0.364 0.000 2.490 78 S HA 0.529 5.006 4.470 0.012 0.000 0.280 78 S C -0.006 174.709 174.600 0.192 0.000 1.048 78 S CA 0.999 59.373 58.200 0.289 0.000 1.263 78 S CB 0.029 63.332 63.200 0.171 0.000 1.053 78 S HN 2.463 nan 8.310 nan 0.000 0.538 79 S N 0.035 115.825 115.700 0.149 0.000 2.639 79 S HA 0.514 4.991 4.470 0.012 0.000 0.319 79 S C -2.165 172.453 174.600 0.030 0.000 0.991 79 S CA -0.405 57.739 58.200 -0.094 0.000 0.858 79 S CB 0.055 63.220 63.200 -0.058 0.000 1.068 79 S HN 0.998 nan 8.310 nan 0.000 0.458 80 W N 2.902 124.137 121.300 -0.109 0.000 3.107 80 W HA 0.680 5.347 4.660 0.011 0.000 0.331 80 W C 0.497 176.951 176.519 -0.109 0.000 1.204 80 W CA -0.323 56.927 57.345 -0.159 0.000 1.184 80 W CB 0.604 29.901 29.460 -0.271 0.000 1.421 80 W HN 0.582 nan 8.180 nan 0.000 0.544 81 S N 0.209 115.992 115.700 0.139 0.000 2.486 81 S HA 0.270 4.747 4.470 0.012 0.000 0.220 81 S C -0.059 174.741 174.600 0.333 0.000 1.011 81 S CA 0.965 59.265 58.200 0.168 0.000 0.921 81 S CB -0.596 62.730 63.200 0.209 0.000 0.785 81 S HN 0.937 nan 8.310 nan 0.000 0.517 82 Y N -1.672 118.728 120.300 0.166 0.000 2.741 82 Y HA 0.712 5.270 4.550 0.013 0.000 0.339 82 Y C -1.615 174.272 175.900 -0.022 0.000 1.226 82 Y CA -1.851 56.303 58.100 0.091 0.000 1.072 82 Y CB 0.510 38.965 38.460 -0.009 0.000 1.331 82 Y HN -0.033 nan 8.280 nan 0.000 0.453 83 I N 2.232 122.761 120.570 -0.068 0.000 2.460 83 I HA 0.607 4.785 4.170 0.012 0.000 0.298 83 I C -0.927 175.053 176.117 -0.229 0.000 0.989 83 I CA -1.386 59.696 61.300 -0.363 0.000 1.173 83 I CB 1.980 39.744 38.000 -0.393 0.000 1.338 83 I HN 0.466 nan 8.210 nan 0.000 0.456 84 V N 5.209 124.922 119.914 -0.336 0.000 2.495 84 V HA 0.391 4.519 4.120 0.012 0.000 0.298 84 V C -0.247 175.712 176.094 -0.226 0.000 1.031 84 V CA -0.560 61.615 62.300 -0.208 0.000 0.871 84 V CB 1.693 33.398 31.823 -0.197 0.000 0.988 84 V HN 0.707 nan 8.190 nan 0.000 0.432 85 E N 1.797 121.899 120.200 -0.163 0.000 2.263 85 E HA 0.720 5.077 4.350 0.012 0.000 0.264 85 E C -0.581 175.953 176.600 -0.110 0.000 0.923 85 E CA -0.566 55.746 56.400 -0.146 0.000 0.802 85 E CB 2.531 32.154 29.700 -0.128 0.000 1.228 85 E HN 0.851 nan 8.360 nan 0.000 0.417 86 T N -2.278 112.219 114.554 -0.094 0.000 2.910 86 T HA 0.248 4.606 4.350 0.012 0.000 0.287 86 T C 0.869 175.537 174.700 -0.052 0.000 1.050 86 T CA -0.698 61.359 62.100 -0.071 0.000 1.011 86 T CB 1.389 70.214 68.868 -0.071 0.000 1.195 86 T HN 0.248 nan 8.240 nan 0.000 0.540 87 S N 0.789 116.466 115.700 -0.038 0.000 2.419 87 S HA -0.057 4.421 4.470 0.012 0.000 0.235 87 S C 0.932 175.517 174.600 -0.024 0.000 1.019 87 S CA 0.672 58.857 58.200 -0.025 0.000 0.982 87 S CB -0.465 62.726 63.200 -0.016 0.000 0.789 87 S HN 0.721 nan 8.310 nan 0.000 0.490 88 N N 1.575 120.256 118.700 -0.030 0.000 3.170 88 N HA 0.259 5.006 4.740 0.012 0.000 0.305 88 N C -0.931 174.559 175.510 -0.033 0.000 1.499 88 N CA 0.098 53.132 53.050 -0.027 0.000 1.110 88 N CB 1.040 39.511 38.487 -0.026 0.000 1.390 88 N HN 0.025 nan 8.380 nan 0.000 0.508 89 S N 0.795 116.476 115.700 -0.032 0.000 2.300 89 S HA 0.101 4.578 4.470 0.012 0.000 0.172 89 S C 0.760 175.349 174.600 -0.019 0.000 1.484 89 S CA -0.546 57.632 58.200 -0.037 0.000 1.265 89 S CB 0.098 63.263 63.200 -0.058 0.000 1.313 89 S HN 0.354 nan 8.310 nan 0.000 0.387 90 E N 0.274 120.469 120.200 -0.008 0.000 2.511 90 E HA 0.126 4.483 4.350 0.012 0.000 0.209 90 E C -0.396 176.210 176.600 0.010 0.000 0.986 90 E CA -0.306 56.096 56.400 0.002 0.000 0.974 90 E CB -0.050 29.652 29.700 0.004 0.000 1.030 90 E HN 0.516 nan 8.360 nan 0.000 0.490 91 N N 1.712 120.420 118.700 0.012 0.000 2.406 91 N HA 0.189 4.936 4.740 0.012 0.000 0.265 91 N C -0.015 175.514 175.510 0.031 0.000 1.203 91 N CA 0.198 53.263 53.050 0.025 0.000 0.945 91 N CB 1.141 39.645 38.487 0.029 0.000 1.165 91 N HN 0.225 nan 8.380 nan 0.000 0.485 92 G N 1.206 110.026 108.800 0.032 0.000 3.193 92 G HA2 0.021 3.988 3.960 0.012 0.000 0.186 92 G HA3 0.021 3.988 3.960 0.012 0.000 0.186 92 G C -0.385 174.538 174.900 0.037 0.000 1.536 92 G CA -0.084 45.025 45.100 0.014 0.000 0.943 92 G HN 0.300 nan 8.290 nan 0.000 0.781 93 T N 1.715 116.270 114.554 0.001 0.000 2.848 93 T HA 0.288 4.645 4.350 0.012 0.000 0.283 93 T C 1.505 176.305 174.700 0.166 0.000 0.919 93 T CA 0.269 62.406 62.100 0.062 0.000 1.071 93 T CB -0.157 68.743 68.868 0.053 0.000 0.912 93 T HN 0.614 nan 8.240 nan 0.000 0.570 94 c N 2.754 121.488 118.600 0.223 0.000 2.505 94 c HA 0.229 4.806 4.570 0.012 0.000 0.279 94 c C 1.242 175.431 174.090 0.164 0.000 1.316 94 c CA -0.654 55.747 56.329 0.121 0.000 1.720 94 c CB -1.227 41.289 42.510 0.010 0.000 2.050 94 c HN 0.706 nan 8.230 nan 0.000 0.493 95 Y N 5.143 125.552 120.300 0.181 0.000 2.393 95 Y HA 0.379 4.936 4.550 0.012 0.000 0.338 95 Y C -1.917 174.132 175.900 0.249 0.000 1.029 95 Y CA -2.438 55.794 58.100 0.220 0.000 1.239 95 Y CB 0.515 39.143 38.460 0.279 0.000 1.170 95 Y HN 0.242 nan 8.280 nan 0.000 0.515 96 P HA 0.295 nan 4.420 nan 0.000 0.269 96 P C -0.168 177.260 177.300 0.213 0.000 1.209 96 P CA 0.421 63.590 63.100 0.114 0.000 0.776 96 P CB 1.238 32.928 31.700 -0.017 0.000 0.876 97 G N 1.465 110.366 108.800 0.168 0.000 2.337 97 G HA2 0.192 4.159 3.960 0.012 0.000 0.298 97 G HA3 0.192 4.159 3.960 0.012 0.000 0.298 97 G C -2.179 172.777 174.900 0.093 0.000 1.335 97 G CA -0.706 44.451 45.100 0.096 0.000 0.875 97 G HN 0.387 nan 8.290 nan 0.000 0.579 98 D N -0.272 120.131 120.400 0.005 0.000 2.217 98 D HA 0.536 5.184 4.640 0.012 0.000 0.243 98 D C -0.893 175.420 176.300 0.021 0.000 1.054 98 D CA -0.018 54.005 54.000 0.039 0.000 0.838 98 D CB 1.689 42.503 40.800 0.022 0.000 1.162 98 D HN 0.315 nan 8.370 nan 0.000 0.472 99 F N 3.047 122.984 119.950 -0.022 0.000 2.375 99 F HA 0.313 4.848 4.527 0.013 0.000 0.362 99 F C -0.176 175.631 175.800 0.011 0.000 1.129 99 F CA -1.042 56.932 58.000 -0.043 0.000 1.154 99 F CB 0.339 39.188 39.000 -0.251 0.000 1.205 99 F HN 0.167 nan 8.300 nan 0.000 0.513 100 I N 6.153 126.844 120.570 0.202 0.000 2.556 100 I HA -0.014 4.163 4.170 0.012 0.000 0.284 100 I C 0.356 176.817 176.117 0.573 0.000 1.114 100 I CA 0.131 61.585 61.300 0.257 0.000 1.418 100 I CB 0.088 38.127 38.000 0.065 0.000 1.394 100 I HN 0.591 nan 8.210 nan 0.000 0.552 101 D N 4.318 124.991 120.400 0.455 0.000 2.723 101 D HA -0.299 4.348 4.640 0.012 0.000 0.236 101 D C 0.822 177.461 176.300 0.565 0.000 1.138 101 D CA 0.606 54.911 54.000 0.509 0.000 0.676 101 D CB -0.927 40.210 40.800 0.562 0.000 1.069 101 D HN 0.648 nan 8.370 nan 0.000 0.430 102 Y N 0.867 121.295 120.300 0.214 0.000 2.163 102 Y HA -0.140 4.418 4.550 0.015 0.000 0.288 102 Y C 2.006 177.808 175.900 -0.163 0.000 1.136 102 Y CA 2.214 60.234 58.100 -0.132 0.000 1.147 102 Y CB -0.009 38.294 38.460 -0.261 0.000 0.987 102 Y HN -0.009 nan 8.280 nan 0.000 0.509 103 E N 0.278 120.366 120.200 -0.187 0.000 2.153 103 E HA -0.169 4.189 4.350 0.012 0.000 0.194 103 E C 2.091 178.590 176.600 -0.168 0.000 0.988 103 E CA 1.436 57.669 56.400 -0.278 0.000 0.811 103 E CB -0.176 29.450 29.700 -0.124 0.000 0.746 103 E HN 0.468 nan 8.360 nan 0.000 0.466 104 E N 0.117 120.315 120.200 -0.003 0.000 2.072 104 E HA -0.148 4.209 4.350 0.012 0.000 0.191 104 E C 2.078 178.659 176.600 -0.030 0.000 0.985 104 E CA 0.565 57.014 56.400 0.081 0.000 0.801 104 E CB -0.251 29.619 29.700 0.282 0.000 0.750 104 E HN 0.183 nan 8.360 nan 0.000 0.452 105 L N 1.618 122.709 121.223 -0.220 0.000 2.017 105 L HA -0.166 4.181 4.340 0.012 0.000 0.208 105 L C 2.268 178.904 176.870 -0.389 0.000 1.073 105 L CA 1.705 56.160 54.840 -0.641 0.000 0.745 105 L CB -0.357 41.034 42.059 -1.113 0.000 0.894 105 L HN -0.045 nan 8.230 nan 0.000 0.432 106 R N -0.633 119.626 120.500 -0.400 0.000 2.105 106 R HA -0.227 4.120 4.340 0.012 0.000 0.239 106 R C 2.180 178.364 176.300 -0.193 0.000 1.135 106 R CA 1.512 57.408 56.100 -0.340 0.000 0.967 106 R CB -0.400 29.594 30.300 -0.511 0.000 0.861 106 R HN 0.413 nan 8.270 nan 0.000 0.442 107 E N 0.896 121.002 120.200 -0.157 0.000 2.072 107 E HA -0.166 4.192 4.350 0.012 0.000 0.191 107 E C 1.960 178.541 176.600 -0.032 0.000 0.985 107 E CA 1.387 57.742 56.400 -0.075 0.000 0.801 107 E CB 0.063 29.737 29.700 -0.044 0.000 0.750 107 E HN 0.239 nan 8.360 nan 0.000 0.452 108 Q N -0.485 119.294 119.800 -0.034 0.000 2.084 108 Q HA -0.106 4.241 4.340 0.012 0.000 0.202 108 Q C 1.668 177.681 176.000 0.022 0.000 0.978 108 Q CA 0.860 56.669 55.803 0.010 0.000 0.844 108 Q CB -0.105 28.646 28.738 0.022 0.000 0.898 108 Q HN 0.296 nan 8.270 nan 0.000 0.426 109 L N 1.419 122.649 121.223 0.012 0.000 2.599 109 L HA -0.009 4.339 4.340 0.012 0.000 0.230 109 L C 2.277 179.279 176.870 0.219 0.000 1.141 109 L CA 0.972 55.882 54.840 0.117 0.000 0.877 109 L CB -0.963 41.177 42.059 0.135 0.000 1.009 109 L HN 0.178 nan 8.230 nan 0.000 0.447 110 S N -1.695 114.074 115.700 0.116 0.000 2.419 110 S HA -0.051 4.426 4.470 0.012 0.000 0.235 110 S C 0.936 175.684 174.600 0.247 0.000 1.019 110 S CA 0.615 58.904 58.200 0.147 0.000 0.982 110 S CB -0.395 62.838 63.200 0.055 0.000 0.789 110 S HN 0.479 nan 8.310 nan 0.000 0.490 111 S N -0.843 114.918 115.700 0.102 0.000 2.540 111 S HA 0.797 5.274 4.470 0.012 0.000 0.275 111 S C -1.100 173.305 174.600 -0.325 0.000 1.123 111 S CA -0.732 57.416 58.200 -0.088 0.000 0.907 111 S CB 2.119 65.303 63.200 -0.028 0.000 1.081 111 S HN 0.268 nan 8.310 nan 0.000 0.476 112 V N 1.995 121.485 119.914 -0.707 0.000 3.048 112 V HA 0.564 4.691 4.120 0.012 0.000 0.303 112 V C 0.700 176.459 176.094 -0.559 0.000 1.214 112 V CA -0.077 61.812 62.300 -0.686 0.000 0.984 112 V CB 2.322 33.442 31.823 -1.172 0.000 1.054 112 V HN 1.195 nan 8.190 nan 0.000 0.430 113 S N 1.840 117.370 115.700 -0.284 0.000 2.460 113 S HA 0.195 4.672 4.470 0.012 0.000 0.185 113 S C 0.655 175.198 174.600 -0.096 0.000 0.908 113 S CA 0.100 58.198 58.200 -0.170 0.000 0.894 113 S CB 0.037 63.186 63.200 -0.085 0.000 0.855 113 S HN 0.602 nan 8.310 nan 0.000 0.574 114 S N 1.844 117.535 115.700 -0.015 0.000 2.399 114 S HA 0.538 5.016 4.470 0.012 0.000 0.301 114 S C -1.283 173.402 174.600 0.141 0.000 1.093 114 S CA -0.484 57.748 58.200 0.053 0.000 1.077 114 S CB -0.352 62.871 63.200 0.038 0.000 0.980 114 S HN 0.448 nan 8.310 nan 0.000 0.494 115 F N 3.222 123.186 119.950 0.023 0.000 2.430 115 F HA 0.443 4.977 4.527 0.012 0.000 0.362 115 F C -0.336 175.596 175.800 0.221 0.000 1.103 115 F CA -0.653 57.420 58.000 0.121 0.000 1.045 115 F CB 0.762 39.833 39.000 0.118 0.000 1.276 115 F HN 0.351 nan 8.300 nan 0.000 0.444 116 E N 4.996 125.084 120.200 -0.187 0.000 2.171 116 E HA 0.243 4.600 4.350 0.012 0.000 0.271 116 E C -0.990 175.503 176.600 -0.178 0.000 0.916 116 E CA -0.879 55.460 56.400 -0.101 0.000 0.774 116 E CB 1.565 31.269 29.700 0.007 0.000 1.128 116 E HN 0.433 nan 8.360 nan 0.000 0.403 117 K N 4.425 124.762 120.400 -0.106 0.000 2.258 117 K HA 0.393 4.721 4.320 0.012 0.000 0.284 117 K C -1.064 175.514 176.600 -0.036 0.000 1.051 117 K CA -0.347 55.805 56.287 -0.225 0.000 0.923 117 K CB 0.350 32.746 32.500 -0.173 0.000 1.046 117 K HN 0.502 nan 8.250 nan 0.000 0.474 118 F N 0.118 119.921 119.950 -0.245 0.000 2.675 118 F HA 0.404 4.938 4.527 0.011 0.000 0.324 118 F C -0.909 174.762 175.800 -0.216 0.000 1.106 118 F CA -1.181 56.736 58.000 -0.138 0.000 0.970 118 F CB 1.228 40.135 39.000 -0.153 0.000 1.385 118 F HN 0.442 nan 8.300 nan 0.000 0.489 119 E N 2.394 122.455 120.200 -0.231 0.000 1.986 119 E HA 0.228 4.585 4.350 0.012 0.000 0.264 119 E C 0.583 176.932 176.600 -0.417 0.000 1.023 119 E CA -0.310 55.663 56.400 -0.712 0.000 0.834 119 E CB 0.824 30.183 29.700 -0.568 0.000 1.111 119 E HN 0.828 nan 8.360 nan 0.000 0.417 120 I N 3.965 124.094 120.570 -0.734 0.000 2.162 120 I HA -0.087 4.090 4.170 0.012 0.000 0.238 120 I C -0.045 175.732 176.117 -0.566 0.000 1.076 120 I CA 1.080 61.939 61.300 -0.735 0.000 1.353 120 I CB 0.326 37.609 38.000 -1.195 0.000 1.063 120 I HN 0.368 nan 8.210 nan 0.000 0.408 121 F N 2.364 122.193 119.950 -0.201 0.000 2.359 121 F HA 0.415 4.949 4.527 0.012 0.000 0.370 121 F C -2.274 173.451 175.800 -0.125 0.000 1.077 121 F CA -2.450 55.432 58.000 -0.196 0.000 1.136 121 F CB 0.550 39.435 39.000 -0.191 0.000 1.387 121 F HN -0.083 nan 8.300 nan 0.000 0.468 122 P HA -0.057 nan 4.420 nan 0.000 0.264 122 P C 0.704 177.931 177.300 -0.121 0.000 1.183 122 P CA 0.134 63.258 63.100 0.040 0.000 0.763 122 P CB 1.008 32.703 31.700 -0.007 0.000 0.807 123 K N 2.540 122.803 120.400 -0.229 0.000 1.973 123 K HA -0.084 4.243 4.320 0.012 0.000 0.212 123 K C 0.416 176.897 176.600 -0.198 0.000 1.047 123 K CA 1.662 57.663 56.287 -0.477 0.000 0.937 123 K CB -0.504 31.392 32.500 -1.006 0.000 0.721 123 K HN 0.544 nan 8.250 nan 0.000 0.440 124 T N -0.506 113.977 114.554 -0.118 0.000 3.414 124 T HA 0.266 4.623 4.350 0.012 0.000 0.304 124 T C 0.260 174.923 174.700 -0.062 0.000 1.241 124 T CA 0.016 62.076 62.100 -0.066 0.000 1.076 124 T CB 0.817 69.668 68.868 -0.029 0.000 1.134 124 T HN 0.360 nan 8.240 nan 0.000 0.759 125 S N 1.826 117.468 115.700 -0.096 0.000 6.756 125 S HA -0.108 4.370 4.470 0.012 0.000 0.065 125 S C 1.545 176.025 174.600 -0.199 0.000 1.337 125 S CA 0.529 58.662 58.200 -0.112 0.000 1.217 125 S CB -0.998 62.148 63.200 -0.090 0.000 1.427 125 S HN 0.441 nan 8.310 nan 0.000 0.516 126 S N 0.242 115.719 115.700 -0.370 0.000 2.406 126 S HA 0.161 4.638 4.470 0.012 0.000 0.228 126 S C 0.002 174.141 174.600 -0.768 0.000 1.020 126 S CA 0.971 58.753 58.200 -0.696 0.000 0.965 126 S CB -0.283 62.272 63.200 -1.075 0.000 0.798 126 S HN 0.676 nan 8.310 nan 0.000 0.488 127 W N 3.259 124.486 121.300 -0.122 0.000 1.967 127 W HA 0.353 5.020 4.660 0.012 0.000 0.296 127 W C -2.630 173.854 176.519 -0.058 0.000 0.817 127 W CA -2.279 54.995 57.345 -0.118 0.000 1.981 127 W CB 0.228 29.582 29.460 -0.176 0.000 2.207 127 W HN 0.077 nan 8.180 nan 0.000 0.374 128 P HA 0.147 nan 4.420 nan 0.000 0.276 128 P C 0.372 177.727 177.300 0.093 0.000 1.261 128 P CA 0.115 63.254 63.100 0.066 0.000 0.800 128 P CB 0.954 32.661 31.700 0.011 0.000 1.066 129 N N -2.283 116.400 118.700 -0.028 0.000 2.936 129 N HA -0.147 4.600 4.740 0.012 0.000 0.236 129 N C -0.157 175.067 175.510 -0.478 0.000 0.930 129 N CA 1.262 54.198 53.050 -0.190 0.000 0.966 129 N CB -1.401 36.986 38.487 -0.166 0.000 1.090 129 N HN 0.691 nan 8.380 nan 0.000 0.592 130 H N -0.572 118.423 119.070 -0.124 0.000 2.985 130 H HA 0.327 4.890 4.556 0.013 0.000 0.360 130 H C -0.274 174.951 175.328 -0.172 0.000 1.221 130 H CA -0.495 55.415 56.048 -0.229 0.000 1.121 130 H CB 1.978 31.537 29.762 -0.339 0.000 1.854 130 H HN -0.098 nan 8.280 nan 0.000 0.551 131 E N 1.178 121.330 120.200 -0.079 0.000 2.250 131 E HA 0.193 4.550 4.350 0.012 0.000 0.269 131 E C -0.024 176.499 176.600 -0.129 0.000 1.018 131 E CA -0.218 56.117 56.400 -0.108 0.000 0.873 131 E CB 1.441 31.058 29.700 -0.140 0.000 1.134 131 E HN 0.806 nan 8.360 nan 0.000 0.403 132 T N 1.083 115.557 114.554 -0.133 0.000 2.052 132 T HA -0.320 4.037 4.350 0.012 0.000 0.419 132 T C 0.699 175.288 174.700 -0.185 0.000 0.877 132 T CA 1.232 63.254 62.100 -0.131 0.000 1.150 132 T CB -0.269 68.541 68.868 -0.096 0.000 1.020 132 T HN 0.807 nan 8.240 nan 0.000 0.510 133 K N -1.193 119.101 120.400 -0.177 0.000 3.445 133 K HA -0.187 4.140 4.320 0.012 0.000 0.316 133 K C 0.942 177.299 176.600 -0.405 0.000 1.278 133 K CA 1.286 57.427 56.287 -0.244 0.000 0.976 133 K CB -1.865 30.493 32.500 -0.238 0.000 1.238 133 K HN 1.077 nan 8.250 nan 0.000 0.430 134 G N 1.721 110.279 108.800 -0.403 0.000 3.541 134 G HA2 0.401 4.369 3.960 0.012 0.000 0.253 134 G HA3 0.401 4.369 3.960 0.012 0.000 0.253 134 G C 0.102 174.749 174.900 -0.420 0.000 1.017 134 G CA 0.238 44.979 45.100 -0.599 0.000 1.832 134 G HN 0.190 nan 8.290 nan 0.000 0.649 135 V N -2.179 117.538 119.914 -0.328 0.000 3.141 135 V HA 0.990 5.118 4.120 0.012 0.000 0.312 135 V C -0.502 175.616 176.094 0.040 0.000 1.157 135 V CA -0.829 61.458 62.300 -0.021 0.000 1.041 135 V CB 1.979 33.827 31.823 0.041 0.000 1.071 135 V HN 0.220 nan 8.190 nan 0.000 0.441 136 T N -0.063 114.634 114.554 0.239 0.000 2.932 136 T HA 0.667 5.025 4.350 0.012 0.000 0.318 136 T C 0.679 175.507 174.700 0.214 0.000 1.265 136 T CA 0.313 62.581 62.100 0.279 0.000 1.036 136 T CB 1.723 70.932 68.868 0.569 0.000 1.209 136 T HN 1.692 nan 8.240 nan 0.000 0.484 137 A N 2.290 125.204 122.820 0.156 0.000 2.067 137 A HA 0.348 4.676 4.320 0.012 0.000 0.219 137 A C 2.410 180.055 177.584 0.101 0.000 1.158 137 A CA 1.914 54.014 52.037 0.106 0.000 0.661 137 A CB -0.968 18.075 19.000 0.072 0.000 0.801 137 A HN 1.167 nan 8.150 nan 0.000 0.452 138 A N -1.136 121.763 122.820 0.131 0.000 1.877 138 A HA -0.117 4.210 4.320 0.012 0.000 0.216 138 A C 1.447 179.077 177.584 0.078 0.000 1.186 138 A CA 1.435 53.523 52.037 0.084 0.000 0.620 138 A CB -0.856 18.177 19.000 0.055 0.000 0.822 138 A HN 0.548 nan 8.150 nan 0.000 0.443 139 c N 2.118 120.784 118.600 0.110 0.000 2.694 139 c HA 0.474 5.051 4.570 0.012 0.000 0.517 139 c C 0.831 174.964 174.090 0.072 0.000 1.184 139 c CA -0.631 55.702 56.329 0.006 0.000 1.476 139 c CB -2.143 40.256 42.510 -0.185 0.000 1.743 139 c HN 0.504 nan 8.230 nan 0.000 0.612 140 S N 0.602 116.351 115.700 0.083 0.000 2.537 140 S HA 0.570 5.047 4.470 0.012 0.000 0.275 140 S C -0.980 173.706 174.600 0.143 0.000 1.272 140 S CA -0.410 57.855 58.200 0.107 0.000 1.050 140 S CB 1.161 64.402 63.200 0.068 0.000 0.961 140 S HN 0.592 nan 8.310 nan 0.000 0.496 141 Y N 2.192 122.511 120.300 0.031 0.000 2.376 141 Y HA 0.503 5.061 4.550 0.012 0.000 0.340 141 Y C 0.325 176.240 175.900 0.025 0.000 0.965 141 Y CA -0.237 57.878 58.100 0.026 0.000 1.078 141 Y CB 1.166 39.647 38.460 0.035 0.000 1.193 141 Y HN 1.292 nan 8.280 nan 0.000 0.452 142 A N 4.119 126.499 122.820 -0.732 0.000 2.640 142 A HA -0.032 4.295 4.320 0.012 0.000 0.300 142 A C 1.704 179.170 177.584 -0.197 0.000 1.499 142 A CA 1.793 53.514 52.037 -0.527 0.000 0.759 142 A CB -2.121 16.503 19.000 -0.627 0.000 1.048 142 A HN 2.497 nan 8.150 nan 0.000 0.450 143 G N -1.923 106.805 108.800 -0.121 0.000 2.550 143 G HA2 0.089 4.057 3.960 0.012 0.000 0.233 143 G HA3 0.089 4.057 3.960 0.012 0.000 0.233 143 G C 1.152 176.050 174.900 -0.003 0.000 1.170 143 G CA 1.314 46.385 45.100 -0.048 0.000 0.693 143 G HN 2.528 nan 8.290 nan 0.000 0.512 144 A N 0.547 123.377 122.820 0.017 0.000 2.366 144 A HA 0.680 5.008 4.320 0.012 0.000 0.249 144 A C 0.847 178.485 177.584 0.089 0.000 1.084 144 A CA 1.003 53.074 52.037 0.056 0.000 0.794 144 A CB 0.404 19.451 19.000 0.077 0.000 1.034 144 A HN 1.232 nan 8.150 nan 0.000 0.491 145 S N 0.698 116.447 115.700 0.082 0.000 2.531 145 S HA 0.441 4.919 4.470 0.012 0.000 0.279 145 S C 0.430 175.111 174.600 0.135 0.000 1.305 145 S CA 0.056 58.318 58.200 0.103 0.000 1.058 145 S CB 0.763 64.010 63.200 0.078 0.000 0.899 145 S HN 0.895 nan 8.310 nan 0.000 0.493 146 S N 1.245 117.051 115.700 0.176 0.000 2.998 146 S HA 0.875 5.352 4.470 0.012 0.000 0.321 146 S C -1.673 173.109 174.600 0.303 0.000 1.171 146 S CA -0.537 57.788 58.200 0.208 0.000 0.882 146 S CB 0.777 64.097 63.200 0.199 0.000 1.301 146 S HN 0.518 nan 8.310 nan 0.000 0.629 147 F N -0.206 119.784 119.950 0.067 0.000 2.869 147 F HA 0.634 5.168 4.527 0.013 0.000 0.325 147 F C -1.641 174.165 175.800 0.010 0.000 1.184 147 F CA -1.293 56.728 58.000 0.035 0.000 0.951 147 F CB 0.501 39.609 39.000 0.179 0.000 1.421 147 F HN 0.634 nan 8.300 nan 0.000 0.501 148 Y N 3.026 122.917 120.300 -0.683 0.000 2.497 148 Y HA 0.217 4.775 4.550 0.013 0.000 0.334 148 Y C 1.572 177.460 175.900 -0.020 0.000 1.199 148 Y CA -0.097 57.761 58.100 -0.404 0.000 1.425 148 Y CB 0.377 38.467 38.460 -0.617 0.000 1.291 148 Y HN 0.261 nan 8.280 nan 0.000 0.562 149 R N 1.292 121.854 120.500 0.103 0.000 2.148 149 R HA -0.056 4.292 4.340 0.012 0.000 0.223 149 R C 0.437 176.700 176.300 -0.061 0.000 1.088 149 R CA 0.752 56.852 56.100 0.000 0.000 0.985 149 R CB -0.113 30.068 30.300 -0.198 0.000 0.880 149 R HN 0.675 nan 8.270 nan 0.000 0.451 150 N N -0.143 118.568 118.700 0.018 0.000 2.254 150 N HA 0.057 4.804 4.740 0.012 0.000 0.190 150 N C -0.271 175.394 175.510 0.260 0.000 1.107 150 N CA 0.148 53.220 53.050 0.038 0.000 0.869 150 N CB 0.561 38.984 38.487 -0.105 0.000 0.983 150 N HN -0.004 nan 8.380 nan 0.000 0.487 151 L N 0.721 122.166 121.223 0.369 0.000 2.354 151 L HA 0.496 4.843 4.340 0.012 0.000 0.269 151 L C -0.547 176.736 176.870 0.689 0.000 1.005 151 L CA -0.654 54.450 54.840 0.441 0.000 0.819 151 L CB 2.329 44.552 42.059 0.273 0.000 1.311 151 L HN -0.095 nan 8.230 nan 0.000 0.423 152 L N 2.384 123.901 121.223 0.489 0.000 2.325 152 L HA 0.343 4.691 4.340 0.012 0.000 0.281 152 L C -1.260 175.702 176.870 0.154 0.000 1.004 152 L CA -0.556 54.458 54.840 0.291 0.000 0.823 152 L CB 1.350 43.443 42.059 0.057 0.000 1.236 152 L HN 0.699 nan 8.230 nan 0.000 0.415 153 W N 7.853 129.005 121.300 -0.246 0.000 2.081 153 W HA 0.251 4.919 4.660 0.014 0.000 0.433 153 W C -0.839 175.494 176.519 -0.309 0.000 0.876 153 W CA -0.995 56.097 57.345 -0.421 0.000 1.631 153 W CB -0.196 28.712 29.460 -0.921 0.000 1.757 153 W HN 0.339 nan 8.180 nan 0.000 0.298 154 L N 6.261 127.535 121.223 0.084 0.000 2.477 154 L HA 0.076 4.423 4.340 0.012 0.000 0.272 154 L C 1.264 178.232 176.870 0.163 0.000 1.157 154 L CA 0.481 55.272 54.840 -0.082 0.000 0.889 154 L CB 0.054 41.868 42.059 -0.407 0.000 1.158 154 L HN 0.224 nan 8.230 nan 0.000 0.473 155 T N 0.202 114.732 114.554 -0.041 0.000 2.938 155 T HA 0.431 4.788 4.350 0.012 0.000 0.285 155 T C -0.270 174.428 174.700 -0.003 0.000 1.028 155 T CA -1.208 60.857 62.100 -0.059 0.000 1.005 155 T CB 1.656 70.309 68.868 -0.359 0.000 1.157 155 T HN 0.535 nan 8.240 nan 0.000 0.550 156 K N 0.281 120.706 120.400 0.042 0.000 2.258 156 K HA 0.292 4.619 4.320 0.012 0.000 0.264 156 K C -0.457 176.094 176.600 -0.082 0.000 1.007 156 K CA -0.762 55.560 56.287 0.058 0.000 0.941 156 K CB 0.667 33.245 32.500 0.132 0.000 0.966 156 K HN 0.684 nan 8.250 nan 0.000 0.480 157 K N 1.605 121.932 120.400 -0.122 0.000 2.449 157 K HA 0.196 4.523 4.320 0.012 0.000 0.257 157 K C -0.431 176.110 176.600 -0.098 0.000 0.989 157 K CA -0.205 56.003 56.287 -0.130 0.000 0.916 157 K CB 0.712 33.104 32.500 -0.180 0.000 1.136 157 K HN 0.926 nan 8.250 nan 0.000 0.439 158 G N 4.013 112.766 108.800 -0.078 0.000 2.352 158 G HA2 -0.311 3.657 3.960 0.012 0.000 0.283 158 G HA3 -0.311 3.657 3.960 0.012 0.000 0.283 158 G C 0.054 174.928 174.900 -0.043 0.000 0.946 158 G CA 0.662 45.726 45.100 -0.059 0.000 1.317 158 G HN 1.351 nan 8.290 nan 0.000 0.478 159 S N -2.702 112.979 115.700 -0.032 0.000 3.447 159 S HA -0.053 4.424 4.470 0.012 0.000 0.371 159 S C 0.245 174.848 174.600 0.004 0.000 0.951 159 S CA 1.109 59.304 58.200 -0.008 0.000 1.269 159 S CB -1.635 61.560 63.200 -0.008 0.000 0.919 159 S HN 2.174 nan 8.310 nan 0.000 0.516 160 S N 0.697 116.401 115.700 0.007 0.000 2.550 160 S HA 0.410 4.888 4.470 0.012 0.000 0.274 160 S C -1.385 173.216 174.600 0.002 0.000 1.110 160 S CA -0.724 57.481 58.200 0.007 0.000 1.013 160 S CB 0.901 64.076 63.200 -0.041 0.000 1.152 160 S HN 0.597 nan 8.310 nan 0.000 0.450 161 Y N 6.369 126.654 120.300 -0.024 0.000 2.842 161 Y HA 0.399 4.956 4.550 0.012 0.000 0.334 161 Y C -2.309 173.619 175.900 0.048 0.000 1.019 161 Y CA -2.025 56.089 58.100 0.023 0.000 1.258 161 Y CB 1.024 39.562 38.460 0.130 0.000 1.106 161 Y HN 0.368 nan 8.280 nan 0.000 0.545 162 P HA 0.002 nan 4.420 nan 0.000 0.276 162 P C -0.798 176.668 177.300 0.278 0.000 1.253 162 P CA -0.255 62.915 63.100 0.116 0.000 0.766 162 P CB 1.010 32.689 31.700 -0.035 0.000 0.845 163 K N 3.977 124.516 120.400 0.232 0.000 2.397 163 K HA -0.091 4.236 4.320 0.012 0.000 0.263 163 K C 0.086 176.796 176.600 0.183 0.000 1.143 163 K CA 0.037 56.438 56.287 0.189 0.000 1.207 163 K CB -0.504 32.084 32.500 0.147 0.000 0.804 163 K HN 0.375 nan 8.250 nan 0.000 0.494 164 L N 1.825 123.140 121.223 0.155 0.000 2.334 164 L HA 0.460 4.807 4.340 0.012 0.000 0.277 164 L C -0.072 176.853 176.870 0.091 0.000 1.075 164 L CA -0.003 54.910 54.840 0.122 0.000 0.804 164 L CB 2.116 44.151 42.059 -0.039 0.000 1.174 164 L HN 0.394 nan 8.230 nan 0.000 0.438 165 S N 1.454 117.218 115.700 0.107 0.000 2.204 165 S HA 0.457 4.935 4.470 0.012 0.000 0.147 165 S C -0.555 174.081 174.600 0.061 0.000 1.711 165 S CA -0.624 57.626 58.200 0.083 0.000 1.274 165 S CB -0.305 62.938 63.200 0.072 0.000 1.257 165 S HN 0.700 nan 8.310 nan 0.000 0.404 166 K N 1.583 122.014 120.400 0.052 0.000 2.159 166 K HA 0.726 5.053 4.320 0.012 0.000 0.266 166 K C -0.798 175.847 176.600 0.074 0.000 0.975 166 K CA -0.172 56.046 56.287 -0.114 0.000 0.865 166 K CB 1.284 33.440 32.500 -0.573 0.000 1.087 166 K HN 0.381 nan 8.250 nan 0.000 0.446 167 S N 2.249 118.069 115.700 0.199 0.000 2.570 167 S HA 0.478 4.955 4.470 0.012 0.000 0.286 167 S C -1.776 173.137 174.600 0.522 0.000 1.099 167 S CA -0.748 57.670 58.200 0.363 0.000 0.913 167 S CB 1.045 64.356 63.200 0.184 0.000 1.085 167 S HN 0.526 nan 8.310 nan 0.000 0.480 168 Y N 1.095 121.590 120.300 0.325 0.000 2.442 168 Y HA 0.678 5.235 4.550 0.012 0.000 0.344 168 Y C -1.457 174.504 175.900 0.102 0.000 0.976 168 Y CA -0.797 57.406 58.100 0.171 0.000 1.040 168 Y CB 1.052 39.512 38.460 0.000 0.000 1.228 168 Y HN 0.484 nan 8.280 nan 0.000 0.451 169 V N 5.284 124.762 119.914 -0.727 0.000 2.483 169 V HA 0.283 4.410 4.120 0.012 0.000 0.295 169 V C -0.394 175.123 176.094 -0.962 0.000 1.035 169 V CA -1.079 60.865 62.300 -0.593 0.000 0.896 169 V CB 1.580 33.221 31.823 -0.304 0.000 0.986 169 V HN 0.783 nan 8.190 nan 0.000 0.447 170 N N 3.949 122.385 118.700 -0.440 0.000 2.555 170 N HA 0.145 4.892 4.740 0.012 0.000 0.244 170 N C 0.154 175.577 175.510 -0.145 0.000 1.114 170 N CA -0.026 52.900 53.050 -0.207 0.000 0.963 170 N CB 0.135 38.649 38.487 0.045 0.000 1.276 170 N HN 0.559 nan 8.380 nan 0.000 0.510 171 N N 2.221 120.814 118.700 -0.178 0.000 2.320 171 N HA 0.082 4.830 4.740 0.012 0.000 0.237 171 N C 0.565 176.018 175.510 -0.095 0.000 1.129 171 N CA -0.099 52.879 53.050 -0.121 0.000 0.854 171 N CB 0.572 38.982 38.487 -0.130 0.000 1.083 171 N HN 0.403 nan 8.380 nan 0.000 0.504 172 K N -0.254 120.099 120.400 -0.079 0.000 2.361 172 K HA 0.107 4.434 4.320 0.012 0.000 0.196 172 K C 0.988 177.564 176.600 -0.041 0.000 1.039 172 K CA 0.234 56.470 56.287 -0.084 0.000 1.001 172 K CB 0.132 32.576 32.500 -0.094 0.000 0.795 172 K HN 0.245 nan 8.250 nan 0.000 0.495 173 G N 2.946 111.734 108.800 -0.021 0.000 2.198 173 G HA2 -0.322 3.645 3.960 0.012 0.000 0.260 173 G HA3 -0.322 3.645 3.960 0.012 0.000 0.260 173 G C -0.122 174.786 174.900 0.014 0.000 1.025 173 G CA 1.312 46.409 45.100 -0.005 0.000 0.769 173 G HN 0.457 nan 8.290 nan 0.000 0.507 174 K N -1.597 118.821 120.400 0.030 0.000 2.571 174 K HA 0.615 4.943 4.320 0.012 0.000 0.289 174 K C -0.570 176.084 176.600 0.090 0.000 1.028 174 K CA -1.235 55.085 56.287 0.055 0.000 0.895 174 K CB 1.306 33.836 32.500 0.050 0.000 1.534 174 K HN 0.079 nan 8.250 nan 0.000 0.421 175 E N 0.621 120.891 120.200 0.116 0.000 2.404 175 E HA 0.192 4.550 4.350 0.012 0.000 0.261 175 E C -0.804 175.916 176.600 0.201 0.000 1.074 175 E CA -0.483 56.013 56.400 0.159 0.000 0.917 175 E CB 1.336 31.138 29.700 0.171 0.000 0.965 175 E HN 0.223 nan 8.360 nan 0.000 0.433 176 V N 3.900 123.961 119.914 0.245 0.000 2.376 176 V HA 0.099 4.227 4.120 0.012 0.000 0.287 176 V C -0.622 175.656 176.094 0.306 0.000 1.015 176 V CA -0.749 61.731 62.300 0.301 0.000 0.834 176 V CB 1.324 33.370 31.823 0.372 0.000 1.001 176 V HN 0.443 nan 8.190 nan 0.000 0.428 177 L N 7.770 129.191 121.223 0.330 0.000 2.369 177 L HA 0.470 4.817 4.340 0.012 0.000 0.279 177 L C -0.297 176.779 176.870 0.343 0.000 1.108 177 L CA 0.620 55.683 54.840 0.372 0.000 0.852 177 L CB 1.003 43.285 42.059 0.371 0.000 1.169 177 L HN 0.421 nan 8.230 nan 0.000 0.452 178 V N 6.945 127.082 119.914 0.371 0.000 2.384 178 V HA 0.449 4.577 4.120 0.012 0.000 0.287 178 V C -0.050 176.355 176.094 0.518 0.000 1.020 178 V CA -0.543 61.971 62.300 0.357 0.000 0.850 178 V CB 1.455 33.498 31.823 0.366 0.000 0.987 178 V HN 0.603 nan 8.190 nan 0.000 0.436 179 L N 5.104 126.568 121.223 0.402 0.000 2.334 179 L HA 0.853 5.200 4.340 0.012 0.000 0.270 179 L C -0.384 176.766 176.870 0.468 0.000 1.018 179 L CA -0.063 54.974 54.840 0.329 0.000 0.811 179 L CB 1.577 43.705 42.059 0.116 0.000 1.271 179 L HN 0.865 nan 8.230 nan 0.000 0.443 180 W N -0.149 121.219 121.300 0.113 0.000 2.937 180 W HA 0.827 5.494 4.660 0.012 0.000 0.360 180 W C -0.880 175.659 176.519 0.034 0.000 1.215 180 W CA -1.042 56.344 57.345 0.068 0.000 1.183 180 W CB 0.911 30.454 29.460 0.138 0.000 1.458 180 W HN 0.665 nan 8.180 nan 0.000 0.574 181 G N 0.138 109.003 108.800 0.109 0.000 2.605 181 G HA2 0.700 4.667 3.960 0.012 0.000 0.296 181 G HA3 0.700 4.667 3.960 0.012 0.000 0.296 181 G C -2.331 172.510 174.900 -0.098 0.000 1.304 181 G CA -1.134 43.862 45.100 -0.173 0.000 0.941 181 G HN 0.775 nan 8.290 nan 0.000 0.475 182 V N 0.965 120.717 119.914 -0.270 0.000 2.531 182 V HA 0.364 4.491 4.120 0.012 0.000 0.301 182 V C -0.542 175.221 176.094 -0.552 0.000 1.034 182 V CA -0.865 61.232 62.300 -0.340 0.000 0.865 182 V CB 1.531 33.160 31.823 -0.323 0.000 0.995 182 V HN 0.862 nan 8.190 nan 0.000 0.424 183 H N 5.153 123.861 119.070 -0.604 0.000 2.562 183 H HA 0.395 4.958 4.556 0.012 0.000 0.314 183 H C -1.046 173.985 175.328 -0.495 0.000 1.079 183 H CA -0.616 55.114 56.048 -0.530 0.000 1.349 183 H CB 0.841 30.381 29.762 -0.370 0.000 1.432 183 H HN 0.684 nan 8.280 nan 0.000 0.479 184 H N 6.500 125.262 119.070 -0.513 0.000 2.691 184 H HA 0.221 4.785 4.556 0.012 0.000 0.281 184 H C -2.351 172.688 175.328 -0.482 0.000 1.121 184 H CA -2.052 53.774 56.048 -0.370 0.000 1.254 184 H CB 1.007 30.676 29.762 -0.154 0.000 1.390 184 H HN 0.538 nan 8.280 nan 0.000 0.491 185 P HA -0.013 nan 4.420 nan 0.000 0.270 185 P C -1.775 175.559 177.300 0.056 0.000 1.227 185 P CA -1.003 62.072 63.100 -0.042 0.000 0.788 185 P CB 0.664 32.464 31.700 0.167 0.000 0.926 186 P HA 0.024 nan 4.420 nan 0.000 0.222 186 P C -0.048 177.296 177.300 0.074 0.000 1.157 186 P CA 1.109 64.264 63.100 0.092 0.000 0.816 186 P CB 0.191 31.957 31.700 0.109 0.000 0.813 187 T N -6.166 108.438 114.554 0.084 0.000 2.868 187 T HA 0.537 4.895 4.350 0.012 0.000 0.306 187 T C 1.197 175.942 174.700 0.075 0.000 1.224 187 T CA -0.338 61.803 62.100 0.068 0.000 1.012 187 T CB 1.252 70.156 68.868 0.060 0.000 1.221 187 T HN -0.053 nan 8.240 nan 0.000 0.499 188 G N 0.656 109.493 108.800 0.061 0.000 2.479 188 G HA2 -0.128 3.839 3.960 0.012 0.000 0.220 188 G HA3 -0.128 3.839 3.960 0.012 0.000 0.220 188 G C 1.149 176.088 174.900 0.065 0.000 1.115 188 G CA 1.407 46.545 45.100 0.063 0.000 0.757 188 G HN 0.838 nan 8.290 nan 0.000 0.560 189 T N 1.005 115.594 114.554 0.059 0.000 2.777 189 T HA -0.061 4.297 4.350 0.012 0.000 0.266 189 T C 1.897 176.632 174.700 0.058 0.000 1.040 189 T CA 1.605 63.735 62.100 0.051 0.000 1.141 189 T CB -0.257 68.636 68.868 0.042 0.000 0.868 189 T HN 0.376 nan 8.240 nan 0.000 0.444 190 D N 0.806 121.255 120.400 0.082 0.000 2.194 190 D HA -0.041 4.606 4.640 0.012 0.000 0.204 190 D C 2.117 178.492 176.300 0.124 0.000 0.964 190 D CA 0.409 54.467 54.000 0.097 0.000 0.846 190 D CB -0.291 40.598 40.800 0.147 0.000 0.962 190 D HN 0.203 nan 8.370 nan 0.000 0.490 191 Q N 0.679 120.576 119.800 0.161 0.000 2.248 191 Q HA -0.201 4.147 4.340 0.012 0.000 0.208 191 Q C 1.735 177.839 176.000 0.174 0.000 0.984 191 Q CA 1.573 57.512 55.803 0.227 0.000 0.875 191 Q CB -0.024 28.813 28.738 0.165 0.000 0.910 191 Q HN 0.375 nan 8.270 nan 0.000 0.433 192 Q N -1.126 118.730 119.800 0.093 0.000 2.134 192 Q HA 0.003 4.351 4.340 0.012 0.000 0.195 192 Q C 2.056 178.066 176.000 0.017 0.000 0.958 192 Q CA 1.214 57.053 55.803 0.061 0.000 0.840 192 Q CB 0.229 28.994 28.738 0.046 0.000 0.918 192 Q HN 0.499 nan 8.270 nan 0.000 0.467 193 S N 0.659 116.354 115.700 -0.008 0.000 2.469 193 S HA -0.054 4.423 4.470 0.012 0.000 0.238 193 S C 1.819 176.339 174.600 -0.133 0.000 0.998 193 S CA 0.752 58.920 58.200 -0.053 0.000 0.957 193 S CB -0.067 63.105 63.200 -0.046 0.000 0.764 193 S HN 0.183 nan 8.310 nan 0.000 0.514 194 L N -1.406 119.702 121.223 -0.192 0.000 2.347 194 L HA 0.268 4.616 4.340 0.012 0.000 0.196 194 L C 1.225 177.760 176.870 -0.559 0.000 1.072 194 L CA 0.730 55.259 54.840 -0.518 0.000 0.817 194 L CB 0.114 41.713 42.059 -0.766 0.000 1.029 194 L HN 0.281 nan 8.230 nan 0.000 0.478 195 Y N -1.954 118.390 120.300 0.074 0.000 2.588 195 Y HA 0.211 4.768 4.550 0.013 0.000 0.247 195 Y C 1.293 177.214 175.900 0.035 0.000 1.157 195 Y CA -0.525 57.603 58.100 0.046 0.000 1.215 195 Y CB 0.535 38.904 38.460 -0.152 0.000 1.245 195 Y HN 0.055 nan 8.280 nan 0.000 0.534 196 Q N -0.025 119.859 119.800 0.140 0.000 1.863 196 Q HA -0.311 4.036 4.340 0.012 0.000 0.194 196 Q C -0.397 175.658 176.000 0.093 0.000 2.887 196 Q CA 1.981 57.847 55.803 0.106 0.000 0.316 196 Q CB -1.488 27.323 28.738 0.122 0.000 0.508 196 Q HN 0.536 nan 8.270 nan 0.000 0.415 197 N N 1.465 120.218 118.700 0.088 0.000 2.347 197 N HA 0.166 4.913 4.740 0.012 0.000 0.278 197 N C 0.710 176.251 175.510 0.052 0.000 1.367 197 N CA 0.912 53.999 53.050 0.060 0.000 0.898 197 N CB 0.375 38.888 38.487 0.045 0.000 1.203 197 N HN 0.507 nan 8.380 nan 0.000 0.491 198 A N 2.642 125.495 122.820 0.055 0.000 1.978 198 A HA -0.137 4.191 4.320 0.012 0.000 0.220 198 A C 0.403 178.016 177.584 0.048 0.000 1.170 198 A CA 1.194 53.263 52.037 0.054 0.000 0.636 198 A CB 0.098 19.126 19.000 0.046 0.000 0.810 198 A HN 0.550 nan 8.150 nan 0.000 0.448 199 D N -0.079 120.349 120.400 0.047 0.000 2.483 199 D HA 0.538 5.186 4.640 0.012 0.000 0.281 199 D C -0.164 176.183 176.300 0.078 0.000 1.174 199 D CA 0.233 54.264 54.000 0.052 0.000 0.938 199 D CB 0.866 41.693 40.800 0.044 0.000 1.002 199 D HN 0.356 nan 8.370 nan 0.000 0.501 200 A N 1.733 124.583 122.820 0.051 0.000 2.248 200 A HA 0.799 5.126 4.320 0.012 0.000 0.316 200 A C -0.776 176.901 177.584 0.155 0.000 1.101 200 A CA -0.546 51.514 52.037 0.039 0.000 0.875 200 A CB 0.831 19.735 19.000 -0.160 0.000 1.207 200 A HN 0.487 nan 8.150 nan 0.000 0.504 201 Y N -3.075 117.182 120.300 -0.070 0.000 2.558 201 Y HA 0.618 5.175 4.550 0.012 0.000 0.333 201 Y C -1.501 174.392 175.900 -0.012 0.000 1.125 201 Y CA -1.280 56.807 58.100 -0.022 0.000 1.039 201 Y CB 0.755 39.211 38.460 -0.007 0.000 1.331 201 Y HN 0.433 nan 8.280 nan 0.000 0.456 202 V N 2.685 122.603 119.914 0.007 0.000 2.513 202 V HA 0.686 4.813 4.120 0.012 0.000 0.299 202 V C -0.631 175.580 176.094 0.196 0.000 1.035 202 V CA -0.514 61.775 62.300 -0.019 0.000 0.889 202 V CB 1.657 33.525 31.823 0.073 0.000 0.988 202 V HN 0.824 nan 8.190 nan 0.000 0.440 203 S N 3.498 119.248 115.700 0.084 0.000 2.594 203 S HA 0.761 5.238 4.470 0.012 0.000 0.296 203 S C -1.072 173.493 174.600 -0.058 0.000 1.124 203 S CA -0.444 57.818 58.200 0.103 0.000 1.011 203 S CB 1.470 64.785 63.200 0.192 0.000 1.016 203 S HN 0.480 nan 8.310 nan 0.000 0.485 204 V N 3.486 123.343 119.914 -0.094 0.000 2.495 204 V HA 0.894 5.022 4.120 0.012 0.000 0.298 204 V C 0.602 176.611 176.094 -0.142 0.000 1.031 204 V CA -0.530 61.527 62.300 -0.404 0.000 0.871 204 V CB 1.500 32.876 31.823 -0.744 0.000 0.988 204 V HN 0.978 nan 8.190 nan 0.000 0.432 205 G N 2.144 110.826 108.800 -0.197 0.000 2.719 205 G HA2 0.704 4.671 3.960 0.012 0.000 0.298 205 G HA3 0.704 4.671 3.960 0.012 0.000 0.298 205 G C -0.566 174.314 174.900 -0.034 0.000 1.433 205 G CA 0.157 45.236 45.100 -0.035 0.000 1.034 205 G HN 0.978 nan 8.290 nan 0.000 0.517 206 S N 0.281 116.011 115.700 0.050 0.000 3.132 206 S HA 0.635 5.113 4.470 0.012 0.000 0.322 206 S C 1.294 175.933 174.600 0.065 0.000 1.124 206 S CA 0.270 58.502 58.200 0.053 0.000 0.906 206 S CB 1.043 64.286 63.200 0.071 0.000 1.349 206 S HN 0.402 nan 8.310 nan 0.000 0.686 207 S N 1.494 117.234 115.700 0.067 0.000 2.357 207 S HA -0.007 4.470 4.470 0.012 0.000 0.221 207 S C 1.473 176.109 174.600 0.059 0.000 1.031 207 S CA 1.499 59.731 58.200 0.053 0.000 0.982 207 S CB -0.531 62.699 63.200 0.049 0.000 0.853 207 S HN 0.815 nan 8.310 nan 0.000 0.458 208 K N -0.511 119.943 120.400 0.090 0.000 2.399 208 K HA 0.260 4.587 4.320 0.012 0.000 0.204 208 K C -0.491 176.177 176.600 0.114 0.000 1.023 208 K CA -0.286 56.051 56.287 0.083 0.000 1.127 208 K CB 0.098 32.649 32.500 0.085 0.000 0.856 208 K HN 0.355 nan 8.250 nan 0.000 0.514 209 Y N 1.455 121.755 120.300 0.000 0.000 2.322 209 Y HA 0.334 4.891 4.550 0.011 0.000 0.324 209 Y C -1.709 174.168 175.900 -0.039 0.000 1.027 209 Y CA -1.172 56.924 58.100 -0.006 0.000 1.179 209 Y CB 1.590 40.066 38.460 0.026 0.000 1.136 209 Y HN 0.165 nan 8.280 nan 0.000 0.449 210 N N 5.178 123.769 118.700 -0.181 0.000 2.609 210 N HA 0.343 5.090 4.740 0.012 0.000 0.268 210 N C -1.752 173.589 175.510 -0.282 0.000 1.106 210 N CA -0.580 52.400 53.050 -0.117 0.000 0.823 210 N CB 0.769 39.204 38.487 -0.085 0.000 1.263 210 N HN 0.735 nan 8.380 nan 0.000 0.533 211 R N 1.861 122.203 120.500 -0.264 0.000 2.740 211 R HA 0.565 4.912 4.340 0.012 0.000 0.282 211 R C -1.041 174.967 176.300 -0.487 0.000 0.969 211 R CA -0.827 55.014 56.100 -0.433 0.000 0.918 211 R CB 1.333 31.299 30.300 -0.556 0.000 1.175 211 R HN 0.464 nan 8.270 nan 0.000 0.464 212 R N 2.937 123.092 120.500 -0.575 0.000 2.637 212 R HA 0.440 4.787 4.340 0.012 0.000 0.291 212 R C -1.464 174.447 176.300 -0.648 0.000 0.963 212 R CA -0.440 55.392 56.100 -0.447 0.000 0.901 212 R CB 0.980 31.183 30.300 -0.161 0.000 1.160 212 R HN 0.414 nan 8.270 nan 0.000 0.457 213 F N 0.312 120.290 119.950 0.046 0.000 2.561 213 F HA 0.511 5.045 4.527 0.011 0.000 0.321 213 F C 0.336 176.189 175.800 0.088 0.000 1.065 213 F CA -0.801 57.227 58.000 0.047 0.000 0.934 213 F CB 2.520 41.529 39.000 0.015 0.000 1.215 213 F HN 0.276 nan 8.300 nan 0.000 0.471 214 T N 2.053 116.781 114.554 0.289 0.000 2.952 214 T HA 0.453 4.811 4.350 0.012 0.000 0.305 214 T C -2.977 171.860 174.700 0.228 0.000 1.064 214 T CA -2.069 60.151 62.100 0.199 0.000 1.008 214 T CB 1.408 70.346 68.868 0.116 0.000 1.078 214 T HN 0.169 nan 8.240 nan 0.000 0.459 215 P HA 0.086 nan 4.420 nan 0.000 0.253 215 P C -0.524 176.871 177.300 0.159 0.000 1.170 215 P CA 0.380 63.612 63.100 0.220 0.000 0.806 215 P CB 0.078 31.822 31.700 0.074 0.000 0.775 216 E N 4.177 124.447 120.200 0.117 0.000 2.069 216 E HA 0.153 4.510 4.350 0.012 0.000 0.254 216 E C 0.199 176.779 176.600 -0.033 0.000 1.088 216 E CA -0.368 55.974 56.400 -0.097 0.000 1.017 216 E CB 0.112 29.601 29.700 -0.351 0.000 1.226 216 E HN 0.477 nan 8.360 nan 0.000 0.458 217 I N 2.149 122.731 120.570 0.021 0.000 2.517 217 I HA 0.217 4.394 4.170 0.012 0.000 0.285 217 I C 0.434 176.562 176.117 0.018 0.000 1.106 217 I CA 0.203 61.523 61.300 0.032 0.000 1.402 217 I CB 0.488 38.516 38.000 0.046 0.000 1.399 217 I HN 0.349 nan 8.210 nan 0.000 0.535 218 A N 5.022 127.855 122.820 0.022 0.000 2.586 218 A HA 0.816 5.144 4.320 0.012 0.000 0.290 218 A C -1.202 176.399 177.584 0.027 0.000 1.086 218 A CA -0.659 51.389 52.037 0.018 0.000 0.665 218 A CB 1.008 20.009 19.000 0.002 0.000 1.279 218 A HN 0.743 nan 8.150 nan 0.000 0.423 219 A N 0.762 123.596 122.820 0.024 0.000 2.289 219 A HA 0.740 5.068 4.320 0.012 0.000 0.298 219 A C 0.249 177.847 177.584 0.024 0.000 1.208 219 A CA -0.324 51.729 52.037 0.027 0.000 0.845 219 A CB 0.038 19.053 19.000 0.024 0.000 1.125 219 A HN 0.940 nan 8.150 nan 0.000 0.517 220 R N 2.280 122.797 120.500 0.028 0.000 2.774 220 R HA 0.633 4.981 4.340 0.012 0.000 0.272 220 R C -3.065 173.250 176.300 0.025 0.000 1.000 220 R CA -1.919 54.196 56.100 0.025 0.000 0.906 220 R CB 0.035 30.350 30.300 0.026 0.000 1.227 220 R HN 0.390 nan 8.270 nan 0.000 0.468 221 P HA 0.017 nan 4.420 nan 0.000 0.269 221 P C -0.981 176.327 177.300 0.014 0.000 1.217 221 P CA -0.238 62.872 63.100 0.016 0.000 0.783 221 P CB 0.477 32.186 31.700 0.014 0.000 0.898 222 K N 0.829 121.235 120.400 0.011 0.000 2.276 222 K HA 0.367 4.694 4.320 0.012 0.000 0.285 222 K C -0.819 175.777 176.600 -0.008 0.000 1.062 222 K CA -0.633 55.656 56.287 0.002 0.000 0.918 222 K CB 0.856 33.359 32.500 0.005 0.000 1.055 222 K HN 0.147 nan 8.250 nan 0.000 0.477 223 V N 4.661 124.560 119.914 -0.024 0.000 2.398 223 V HA 0.236 4.363 4.120 0.012 0.000 0.286 223 V C 0.443 176.505 176.094 -0.054 0.000 1.026 223 V CA -0.802 61.482 62.300 -0.027 0.000 0.868 223 V CB 0.958 32.770 31.823 -0.018 0.000 0.982 223 V HN 0.845 nan 8.190 nan 0.000 0.443 224 R N 2.805 123.286 120.500 -0.032 0.000 3.416 224 R HA -0.212 4.135 4.340 0.012 0.000 0.263 224 R C 0.208 176.485 176.300 -0.038 0.000 1.053 224 R CA 0.799 56.880 56.100 -0.032 0.000 0.705 224 R CB -1.543 28.734 30.300 -0.039 0.000 1.124 224 R HN 1.031 nan 8.270 nan 0.000 0.444 225 D N 0.066 120.451 120.400 -0.024 0.000 2.737 225 D HA -0.164 4.483 4.640 0.012 0.000 0.238 225 D C -0.922 175.364 176.300 -0.022 0.000 1.157 225 D CA 1.457 55.451 54.000 -0.011 0.000 0.694 225 D CB -0.028 40.774 40.800 0.003 0.000 1.021 225 D HN 0.388 nan 8.370 nan 0.000 0.420 226 Q N -0.770 119.000 119.800 -0.050 0.000 2.268 226 Q HA 0.635 4.983 4.340 0.012 0.000 0.266 226 Q C 0.222 176.209 176.000 -0.023 0.000 1.006 226 Q CA 0.035 55.796 55.803 -0.071 0.000 0.824 226 Q CB 1.645 30.196 28.738 -0.311 0.000 1.306 226 Q HN 0.146 nan 8.270 nan 0.000 0.424 227 A N 1.634 124.484 122.820 0.050 0.000 2.169 227 A HA 0.364 4.691 4.320 0.012 0.000 0.210 227 A C 0.926 178.574 177.584 0.106 0.000 1.168 227 A CA 0.906 52.982 52.037 0.066 0.000 0.813 227 A CB 0.200 19.243 19.000 0.071 0.000 0.861 227 A HN 0.604 nan 8.150 nan 0.000 0.481 228 G N -0.319 108.598 108.800 0.195 0.000 2.599 228 G HA2 0.510 4.477 3.960 0.012 0.000 0.264 228 G HA3 0.510 4.477 3.960 0.012 0.000 0.264 228 G C -0.179 174.904 174.900 0.305 0.000 1.200 228 G CA -0.481 44.792 45.100 0.289 0.000 0.896 228 G HN 0.241 nan 8.290 nan 0.000 0.536 229 R N -0.691 119.993 120.500 0.307 0.000 2.808 229 R HA 0.518 4.865 4.340 0.012 0.000 0.272 229 R C -1.193 175.263 176.300 0.259 0.000 0.995 229 R CA -0.873 55.417 56.100 0.316 0.000 0.917 229 R CB 2.199 32.603 30.300 0.173 0.000 1.217 229 R HN 0.549 nan 8.270 nan 0.000 0.471 230 M N 2.157 121.841 119.600 0.139 0.000 2.124 230 M HA 0.342 4.830 4.480 0.012 0.000 0.280 230 M C -1.431 174.465 176.300 -0.673 0.000 0.954 230 M CA -0.607 54.528 55.300 -0.276 0.000 0.958 230 M CB 1.514 33.901 32.600 -0.354 0.000 1.611 230 M HN 0.334 nan 8.290 nan 0.000 0.449 231 N N 3.693 122.050 118.700 -0.571 0.000 2.455 231 N HA 0.350 5.097 4.740 0.012 0.000 0.280 231 N C -1.707 173.151 175.510 -1.087 0.000 1.055 231 N CA 0.084 52.721 53.050 -0.688 0.000 0.961 231 N CB 0.717 39.035 38.487 -0.281 0.000 1.121 231 N HN 0.441 nan 8.380 nan 0.000 0.476 232 Y N 1.363 121.164 120.300 -0.832 0.000 2.361 232 Y HA 0.439 4.996 4.550 0.012 0.000 0.332 232 Y C -0.359 174.768 175.900 -1.288 0.000 1.101 232 Y CA -0.677 56.816 58.100 -1.012 0.000 1.137 232 Y CB 0.950 38.693 38.460 -1.194 0.000 1.207 232 Y HN 0.385 nan 8.280 nan 0.000 0.463 233 Y N 1.917 121.692 120.300 -0.876 0.000 2.512 233 Y HA 0.442 4.999 4.550 0.011 0.000 0.348 233 Y C -0.566 174.803 175.900 -0.884 0.000 0.990 233 Y CA -1.668 55.880 58.100 -0.920 0.000 1.033 233 Y CB 1.728 39.401 38.460 -1.311 0.000 1.259 233 Y HN 0.677 nan 8.280 nan 0.000 0.461 234 W N 0.127 121.223 121.300 -0.340 0.000 2.967 234 W HA 0.856 5.521 4.660 0.008 0.000 0.342 234 W C -1.572 175.034 176.519 0.145 0.000 1.162 234 W CA -1.222 56.086 57.345 -0.062 0.000 1.085 234 W CB 1.450 30.989 29.460 0.133 0.000 1.460 234 W HN 0.597 nan 8.180 nan 0.000 0.584 235 T N 0.530 115.335 114.554 0.417 0.000 2.893 235 T HA 0.440 4.797 4.350 0.012 0.000 0.337 235 T C -1.920 173.023 174.700 0.405 0.000 1.587 235 T CA -0.656 61.568 62.100 0.207 0.000 1.066 235 T CB 1.082 69.954 68.868 0.006 0.000 1.414 235 T HN 0.458 nan 8.240 nan 0.000 0.488 236 L N 3.958 125.393 121.223 0.352 0.000 2.262 236 L HA 0.554 4.901 4.340 0.012 0.000 0.288 236 L C -0.492 176.527 176.870 0.247 0.000 1.035 236 L CA -0.985 54.059 54.840 0.340 0.000 0.820 236 L CB 1.278 43.548 42.059 0.352 0.000 1.204 236 L HN 0.483 nan 8.230 nan 0.000 0.424 237 L N 4.203 125.570 121.223 0.240 0.000 2.290 237 L HA 0.265 4.612 4.340 0.012 0.000 0.284 237 L C 0.235 177.211 176.870 0.176 0.000 1.078 237 L CA 0.200 55.161 54.840 0.202 0.000 0.815 237 L CB 0.944 43.145 42.059 0.236 0.000 1.162 237 L HN 0.490 nan 8.230 nan 0.000 0.435 238 E N 5.957 126.240 120.200 0.137 0.000 2.343 238 E HA 0.252 4.609 4.350 0.012 0.000 0.269 238 E C -2.246 174.406 176.600 0.086 0.000 1.047 238 E CA -1.832 54.634 56.400 0.109 0.000 0.874 238 E CB 0.301 30.055 29.700 0.090 0.000 1.033 238 E HN 0.447 nan 8.360 nan 0.000 0.409 239 P HA -0.082 nan 4.420 nan 0.000 0.261 239 P C 0.564 177.877 177.300 0.022 0.000 1.183 239 P CA 1.170 64.295 63.100 0.041 0.000 0.761 239 P CB 0.365 32.084 31.700 0.033 0.000 0.785 240 G N 1.940 110.738 108.800 -0.003 0.000 2.234 240 G HA2 -0.215 3.752 3.960 0.012 0.000 0.235 240 G HA3 -0.215 3.752 3.960 0.012 0.000 0.235 240 G C 0.336 175.228 174.900 -0.014 0.000 0.997 240 G CA 0.048 45.138 45.100 -0.016 0.000 0.623 240 G HN 0.590 nan 8.290 nan 0.000 0.514 241 D N 0.755 121.162 120.400 0.012 0.000 2.377 241 D HA 0.617 5.264 4.640 0.012 0.000 0.245 241 D C 0.221 176.527 176.300 0.011 0.000 1.196 241 D CA 0.715 54.730 54.000 0.026 0.000 0.962 241 D CB 0.848 41.685 40.800 0.062 0.000 1.127 241 D HN 0.090 nan 8.370 nan 0.000 0.471 242 T N 1.262 115.834 114.554 0.029 0.000 2.848 242 T HA 0.466 4.823 4.350 0.012 0.000 0.285 242 T C -0.365 174.380 174.700 0.074 0.000 0.995 242 T CA -0.532 61.591 62.100 0.038 0.000 0.970 242 T CB 0.836 69.717 68.868 0.022 0.000 0.976 242 T HN 0.304 nan 8.240 nan 0.000 0.441 243 I N 2.315 122.965 120.570 0.135 0.000 2.441 243 I HA 0.554 4.731 4.170 0.012 0.000 0.295 243 I C -0.760 175.422 176.117 0.108 0.000 0.994 243 I CA -0.268 61.077 61.300 0.074 0.000 1.144 243 I CB 1.420 39.472 38.000 0.086 0.000 1.314 243 I HN 0.507 nan 8.210 nan 0.000 0.445 244 T N 7.557 122.076 114.554 -0.059 0.000 2.864 244 T HA 0.445 4.802 4.350 0.012 0.000 0.299 244 T C -0.759 173.853 174.700 -0.146 0.000 1.011 244 T CA -0.138 61.969 62.100 0.011 0.000 0.975 244 T CB 0.248 69.129 68.868 0.021 0.000 0.962 244 T HN 0.209 nan 8.240 nan 0.000 0.448 245 F N 2.489 122.432 119.950 -0.012 0.000 2.411 245 F HA 0.428 4.962 4.527 0.012 0.000 0.355 245 F C 0.949 176.706 175.800 -0.072 0.000 1.117 245 F CA -0.704 57.239 58.000 -0.095 0.000 1.139 245 F CB 0.929 39.859 39.000 -0.116 0.000 1.120 245 F HN 0.440 nan 8.300 nan 0.000 0.493 246 E N 2.704 122.927 120.200 0.038 0.000 2.244 246 E HA 0.746 5.103 4.350 0.012 0.000 0.260 246 E C -1.510 174.987 176.600 -0.172 0.000 0.884 246 E CA -0.561 55.834 56.400 -0.008 0.000 0.777 246 E CB 1.313 31.039 29.700 0.044 0.000 1.197 246 E HN 0.730 nan 8.360 nan 0.000 0.416 247 A N 2.137 124.825 122.820 -0.220 0.000 2.587 247 A HA 0.565 4.892 4.320 0.012 0.000 0.293 247 A C -0.083 177.333 177.584 -0.281 0.000 1.087 247 A CA -0.610 51.190 52.037 -0.395 0.000 0.692 247 A CB 1.757 20.611 19.000 -0.243 0.000 1.291 247 A HN 0.553 nan 8.150 nan 0.000 0.407 248 T N -1.697 112.594 114.554 -0.438 0.000 3.200 248 T HA 0.591 4.948 4.350 0.012 0.000 0.284 248 T C 0.528 174.763 174.700 -0.775 0.000 1.009 248 T CA 0.333 62.271 62.100 -0.270 0.000 0.907 248 T CB -0.122 68.675 68.868 -0.119 0.000 1.120 248 T HN 2.413 nan 8.240 nan 0.000 0.534 249 G N 1.108 109.311 108.800 -0.996 0.000 2.345 249 G HA2 0.286 4.254 3.960 0.012 0.000 0.310 249 G HA3 0.286 4.254 3.960 0.012 0.000 0.310 249 G C -0.342 174.058 174.900 -0.833 0.000 1.476 249 G CA -0.370 44.018 45.100 -1.188 0.000 0.978 249 G HN 0.031 nan 8.290 nan 0.000 0.656 250 N N -2.319 115.579 118.700 -1.336 0.000 2.909 250 N HA -0.193 4.554 4.740 0.012 0.000 0.242 250 N C 0.320 175.566 175.510 -0.440 0.000 0.975 250 N CA 1.225 53.682 53.050 -0.989 0.000 0.921 250 N CB -0.598 37.508 38.487 -0.636 0.000 1.112 250 N HN 0.944 nan 8.380 nan 0.000 0.581 251 L N 2.422 123.472 121.223 -0.288 0.000 2.281 251 L HA 0.351 4.699 4.340 0.012 0.000 0.285 251 L C 0.046 176.845 176.870 -0.119 0.000 1.074 251 L CA -0.160 54.584 54.840 -0.161 0.000 0.817 251 L CB 0.529 42.484 42.059 -0.174 0.000 1.168 251 L HN -0.012 nan 8.230 nan 0.000 0.434 252 I N 6.430 126.945 120.570 -0.091 0.000 2.317 252 I HA 0.304 4.481 4.170 0.012 0.000 0.286 252 I C 0.854 176.998 176.117 0.045 0.000 1.119 252 I CA -0.388 60.883 61.300 -0.048 0.000 1.228 252 I CB -0.368 37.592 38.000 -0.067 0.000 1.476 252 I HN 0.738 nan 8.210 nan 0.000 0.514 253 A N 8.232 131.005 122.820 -0.079 0.000 2.448 253 A HA 0.407 4.734 4.320 0.012 0.000 0.239 253 A C -2.188 175.444 177.584 0.080 0.000 1.080 253 A CA -0.613 51.343 52.037 -0.135 0.000 0.779 253 A CB -0.539 18.245 19.000 -0.360 0.000 1.026 253 A HN 0.363 nan 8.150 nan 0.000 0.499 254 P HA 0.063 nan 4.420 nan 0.000 0.271 254 P C -0.143 177.357 177.300 0.334 0.000 1.216 254 P CA 0.051 63.244 63.100 0.155 0.000 0.776 254 P CB 0.487 32.189 31.700 0.003 0.000 0.881 255 W N 3.601 124.915 121.300 0.023 0.000 3.792 255 W HA 0.274 4.942 4.660 0.012 0.000 0.217 255 W C -0.819 175.460 176.519 -0.400 0.000 1.098 255 W CA 0.717 58.035 57.345 -0.044 0.000 1.657 255 W CB -0.204 29.326 29.460 0.116 0.000 0.773 255 W HN 0.205 nan 8.180 nan 0.000 0.836 256 Y N 0.815 120.962 120.300 -0.255 0.000 2.429 256 Y HA 0.653 5.210 4.550 0.012 0.000 0.342 256 Y C 0.476 175.922 175.900 -0.757 0.000 1.004 256 Y CA -0.553 57.166 58.100 -0.635 0.000 1.075 256 Y CB 1.668 39.688 38.460 -0.733 0.000 1.214 256 Y HN -0.055 nan 8.280 nan 0.000 0.455 257 A N 2.150 124.361 122.820 -1.016 0.000 2.437 257 A HA 0.910 5.237 4.320 0.012 0.000 0.288 257 A C -1.906 175.002 177.584 -1.128 0.000 1.201 257 A CA -0.670 50.791 52.037 -0.960 0.000 0.795 257 A CB 1.026 19.471 19.000 -0.924 0.000 1.359 257 A HN 0.557 nan 8.150 nan 0.000 0.435 258 F N -0.635 119.163 119.950 -0.254 0.000 2.546 258 F HA 0.691 5.226 4.527 0.013 0.000 0.320 258 F C 0.589 176.429 175.800 0.066 0.000 1.076 258 F CA -0.373 57.522 58.000 -0.175 0.000 0.928 258 F CB 2.321 41.184 39.000 -0.228 0.000 1.189 258 F HN 0.704 nan 8.300 nan 0.000 0.465 259 A N 3.412 126.345 122.820 0.189 0.000 2.324 259 A HA 0.902 5.229 4.320 0.012 0.000 0.330 259 A C -1.269 176.385 177.584 0.117 0.000 1.165 259 A CA -0.612 51.525 52.037 0.166 0.000 0.813 259 A CB 1.024 20.072 19.000 0.079 0.000 1.197 259 A HN 0.814 nan 8.150 nan 0.000 0.484 260 L N 1.902 123.222 121.223 0.160 0.000 2.434 260 L HA 0.459 4.807 4.340 0.012 0.000 0.260 260 L C -1.142 175.799 176.870 0.119 0.000 0.983 260 L CA -0.863 54.092 54.840 0.192 0.000 0.820 260 L CB 2.524 44.725 42.059 0.236 0.000 1.361 260 L HN 0.704 nan 8.230 nan 0.000 0.410 261 N N 2.772 121.521 118.700 0.081 0.000 2.531 261 N HA 0.354 5.102 4.740 0.012 0.000 0.268 261 N C -0.829 174.683 175.510 0.004 0.000 1.023 261 N CA -0.604 52.469 53.050 0.039 0.000 0.896 261 N CB 2.095 40.590 38.487 0.013 0.000 1.233 261 N HN 0.464 nan 8.380 nan 0.000 0.512 262 R N 0.217 120.734 120.500 0.029 0.000 2.643 262 R HA 0.265 4.612 4.340 0.012 0.000 0.270 262 R C 1.041 177.325 176.300 -0.026 0.000 1.061 262 R CA -0.125 55.980 56.100 0.007 0.000 1.107 262 R CB 0.598 30.929 30.300 0.053 0.000 0.999 262 R HN 0.435 nan 8.270 nan 0.000 0.460 263 G N -0.019 108.748 108.800 -0.055 0.000 2.528 263 G HA2 0.105 4.072 3.960 0.012 0.000 0.289 263 G HA3 0.105 4.072 3.960 0.012 0.000 0.289 263 G C 0.871 175.762 174.900 -0.016 0.000 1.192 263 G CA -0.501 44.566 45.100 -0.055 0.000 0.921 263 G HN 0.658 nan 8.290 nan 0.000 0.512 264 S N -0.156 115.536 115.700 -0.012 0.000 2.365 264 S HA 0.141 4.619 4.470 0.012 0.000 0.221 264 S C 1.268 175.872 174.600 0.007 0.000 1.037 264 S CA 1.023 59.223 58.200 0.001 0.000 1.060 264 S CB -0.358 62.841 63.200 -0.001 0.000 0.974 264 S HN 1.948 nan 8.310 nan 0.000 0.427 265 G N 0.234 109.037 108.800 0.005 0.000 3.163 265 G HA2 0.432 4.400 3.960 0.012 0.000 0.266 265 G HA3 0.432 4.400 3.960 0.012 0.000 0.266 265 G C -0.577 174.326 174.900 0.005 0.000 3.692 265 G CA 0.069 45.173 45.100 0.008 0.000 0.490 265 G HN 0.444 nan 8.290 nan 0.000 0.318 266 S N 0.119 115.828 115.700 0.015 0.000 2.816 266 S HA 1.003 5.481 4.470 0.012 0.000 0.253 266 S C 0.741 175.346 174.600 0.008 0.000 1.055 266 S CA 0.400 58.612 58.200 0.020 0.000 1.032 266 S CB 1.527 64.771 63.200 0.073 0.000 1.270 266 S HN 1.890 nan 8.310 nan 0.000 0.587 267 G N -0.279 108.533 108.800 0.020 0.000 2.548 267 G HA2 0.553 4.521 3.960 0.012 0.000 0.301 267 G HA3 0.553 4.521 3.960 0.012 0.000 0.301 267 G C -2.037 172.871 174.900 0.012 0.000 1.349 267 G CA -0.725 44.368 45.100 -0.011 0.000 0.792 267 G HN 0.647 nan 8.290 nan 0.000 0.481 268 I N 0.700 121.248 120.570 -0.035 0.000 2.441 268 I HA 0.581 4.758 4.170 0.012 0.000 0.295 268 I C -0.106 175.977 176.117 -0.056 0.000 0.994 268 I CA -0.911 60.366 61.300 -0.039 0.000 1.144 268 I CB 1.976 39.915 38.000 -0.102 0.000 1.314 268 I HN 0.605 nan 8.210 nan 0.000 0.445 269 I N 2.799 123.355 120.570 -0.023 0.000 2.509 269 I HA 0.531 4.708 4.170 0.012 0.000 0.293 269 I C -0.921 175.143 176.117 -0.088 0.000 1.020 269 I CA -0.041 61.209 61.300 -0.084 0.000 1.088 269 I CB 2.139 40.068 38.000 -0.119 0.000 1.267 269 I HN 0.380 nan 8.210 nan 0.000 0.430 270 T N 5.464 119.946 114.554 -0.120 0.000 2.801 270 T HA 0.520 4.878 4.350 0.012 0.000 0.306 270 T C -0.428 174.206 174.700 -0.109 0.000 1.020 270 T CA -0.389 61.648 62.100 -0.105 0.000 0.948 270 T CB 0.514 69.326 68.868 -0.092 0.000 0.962 270 T HN 0.746 nan 8.240 nan 0.000 0.465 271 S N 2.038 117.685 115.700 -0.089 0.000 2.570 271 S HA 0.419 4.896 4.470 0.012 0.000 0.270 271 S C -0.747 173.824 174.600 -0.048 0.000 1.149 271 S CA -0.749 57.407 58.200 -0.073 0.000 0.837 271 S CB 1.772 64.916 63.200 -0.093 0.000 1.124 271 S HN 0.381 nan 8.310 nan 0.000 0.465 272 D N 1.547 121.934 120.400 -0.022 0.000 2.349 272 D HA 0.344 4.991 4.640 0.012 0.000 0.214 272 D C 0.895 177.190 176.300 -0.008 0.000 1.063 272 D CA 0.360 54.350 54.000 -0.018 0.000 0.847 272 D CB 0.563 41.360 40.800 -0.004 0.000 0.933 272 D HN 0.733 nan 8.370 nan 0.000 0.513 273 A N 2.350 125.172 122.820 0.003 0.000 2.483 273 A HA 0.309 4.636 4.320 0.012 0.000 0.238 273 A C -2.095 175.490 177.584 0.003 0.000 1.070 273 A CA -0.739 51.313 52.037 0.026 0.000 0.770 273 A CB -0.115 18.910 19.000 0.041 0.000 1.008 273 A HN -0.055 nan 8.150 nan 0.000 0.497 274 P HA 0.218 nan 4.420 nan 0.000 0.276 274 P C -0.436 176.788 177.300 -0.126 0.000 1.235 274 P CA -0.087 62.968 63.100 -0.076 0.000 0.772 274 P CB 0.824 32.503 31.700 -0.034 0.000 0.871 275 V N 5.114 124.904 119.914 -0.208 0.000 2.637 275 V HA 0.103 4.230 4.120 0.012 0.000 0.296 275 V C 0.546 176.424 176.094 -0.359 0.000 1.046 275 V CA 0.471 62.664 62.300 -0.177 0.000 1.066 275 V CB -0.446 31.280 31.823 -0.161 0.000 0.968 275 V HN 0.667 nan 8.190 nan 0.000 0.483 276 H N 1.376 120.444 119.070 -0.004 0.000 2.906 276 H HA 0.380 4.943 4.556 0.012 0.000 0.337 276 H C 0.169 175.498 175.328 0.002 0.000 1.257 276 H CA -0.697 55.350 56.048 -0.000 0.000 1.192 276 H CB 1.253 31.020 29.762 0.009 0.000 1.912 276 H HN 0.671 nan 8.280 nan 0.000 0.573 277 D N 0.222 120.720 120.400 0.163 0.000 2.328 277 D HA -0.002 4.646 4.640 0.012 0.000 0.226 277 D C 0.544 176.887 176.300 0.072 0.000 1.066 277 D CA 0.045 54.094 54.000 0.082 0.000 0.861 277 D CB -0.634 40.204 40.800 0.065 0.000 0.912 277 D HN 0.331 nan 8.370 nan 0.000 0.521 278 c N 0.077 118.730 118.600 0.089 0.000 2.480 278 c HA 0.567 5.144 4.570 0.012 0.000 0.358 278 c C 0.243 174.367 174.090 0.056 0.000 1.309 278 c CA -1.009 55.355 56.329 0.058 0.000 2.465 278 c CB -0.463 42.074 42.510 0.045 0.000 2.379 278 c HN 0.017 nan 8.230 nan 0.000 0.642 279 N N -0.716 118.009 118.700 0.041 0.000 2.404 279 N HA 0.775 5.523 4.740 0.012 0.000 0.297 279 N C -0.780 174.749 175.510 0.033 0.000 1.163 279 N CA -0.119 52.954 53.050 0.039 0.000 0.864 279 N CB 2.009 40.513 38.487 0.029 0.000 1.247 279 N HN 1.028 nan 8.380 nan 0.000 0.510 280 T N -0.646 113.925 114.554 0.030 0.000 2.893 280 T HA 0.237 4.595 4.350 0.012 0.000 0.337 280 T C -0.663 174.040 174.700 0.005 0.000 1.587 280 T CA -0.540 61.570 62.100 0.017 0.000 1.066 280 T CB 0.959 69.837 68.868 0.017 0.000 1.414 280 T HN 0.423 nan 8.240 nan 0.000 0.488 281 K N 0.513 120.910 120.400 -0.005 0.000 2.354 281 K HA 0.267 4.595 4.320 0.012 0.000 0.194 281 K C 0.390 176.970 176.600 -0.033 0.000 1.045 281 K CA 0.096 56.374 56.287 -0.015 0.000 1.026 281 K CB 0.554 33.046 32.500 -0.012 0.000 0.866 281 K HN 0.466 nan 8.250 nan 0.000 0.530 282 c N 1.919 120.499 118.600 -0.034 0.000 2.364 282 c HA 0.408 4.986 4.570 0.012 0.000 0.324 282 c C -1.274 172.771 174.090 -0.074 0.000 1.234 282 c CA -0.559 55.738 56.329 -0.052 0.000 1.417 282 c CB 0.798 43.293 42.510 -0.025 0.000 2.101 282 c HN 0.280 nan 8.230 nan 0.000 0.466 283 Q N 3.358 123.074 119.800 -0.140 0.000 2.331 283 Q HA 0.691 5.038 4.340 0.012 0.000 0.267 283 Q C 0.012 175.883 176.000 -0.215 0.000 1.006 283 Q CA 0.080 55.769 55.803 -0.189 0.000 0.818 283 Q CB 1.797 30.330 28.738 -0.341 0.000 1.276 283 Q HN 0.925 nan 8.270 nan 0.000 0.450 284 T N 0.524 114.957 114.554 -0.202 0.000 2.940 284 T HA 0.616 4.973 4.350 0.012 0.000 0.288 284 T C -2.008 172.466 174.700 -0.378 0.000 1.045 284 T CA -2.115 59.810 62.100 -0.291 0.000 1.018 284 T CB 1.314 70.049 68.868 -0.222 0.000 1.151 284 T HN 0.396 nan 8.240 nan 0.000 0.529 285 P HA -0.038 nan 4.420 nan 0.000 0.218 285 P C 1.205 178.242 177.300 -0.439 0.000 1.149 285 P CA 1.107 63.872 63.100 -0.559 0.000 0.817 285 P CB -0.018 31.181 31.700 -0.835 0.000 0.785 286 H N -1.544 117.306 119.070 -0.367 0.000 2.482 286 H HA 0.361 4.925 4.556 0.013 0.000 0.286 286 H C 1.357 176.371 175.328 -0.523 0.000 1.017 286 H CA 1.329 57.111 56.048 -0.444 0.000 1.322 286 H CB -0.081 29.305 29.762 -0.627 0.000 1.426 286 H HN 0.124 nan 8.280 nan 0.000 0.546 287 G N -0.987 107.601 108.800 -0.353 0.000 2.355 287 G HA2 0.441 4.408 3.960 0.012 0.000 0.296 287 G HA3 0.441 4.408 3.960 0.012 0.000 0.296 287 G C -1.237 173.643 174.900 -0.034 0.000 1.507 287 G CA -0.362 44.680 45.100 -0.097 0.000 0.823 287 G HN 0.383 nan 8.290 nan 0.000 0.569 288 A N -0.393 122.452 122.820 0.041 0.000 2.406 288 A HA 0.672 5.000 4.320 0.012 0.000 0.243 288 A C 0.098 177.722 177.584 0.067 0.000 1.082 288 A CA 0.065 52.120 52.037 0.030 0.000 0.786 288 A CB 0.206 19.230 19.000 0.039 0.000 1.029 288 A HN 0.845 nan 8.150 nan 0.000 0.495 289 I N 1.797 122.391 120.570 0.041 0.000 2.437 289 I HA 0.095 4.272 4.170 0.012 0.000 0.279 289 I C -0.121 176.018 176.117 0.036 0.000 1.028 289 I CA -0.513 60.822 61.300 0.059 0.000 1.142 289 I CB 1.312 39.347 38.000 0.059 0.000 1.266 289 I HN 0.813 nan 8.210 nan 0.000 0.461 290 N N 4.866 123.588 118.700 0.037 0.000 2.410 290 N HA 0.042 4.790 4.740 0.012 0.000 0.281 290 N C -1.086 174.435 175.510 0.019 0.000 1.241 290 N CA 0.603 53.667 53.050 0.022 0.000 0.998 290 N CB 0.461 38.960 38.487 0.020 0.000 1.376 290 N HN 0.364 nan 8.380 nan 0.000 0.490 291 S N 1.161 116.867 115.700 0.010 0.000 2.614 291 S HA 0.415 4.892 4.470 0.012 0.000 0.288 291 S C 0.099 174.692 174.600 -0.012 0.000 1.137 291 S CA -0.679 57.523 58.200 0.004 0.000 0.992 291 S CB 1.155 64.365 63.200 0.015 0.000 1.026 291 S HN 0.683 nan 8.310 nan 0.000 0.486 292 S N 2.369 118.057 115.700 -0.020 0.000 2.651 292 S HA 0.350 4.827 4.470 0.012 0.000 0.259 292 S C 0.277 174.844 174.600 -0.054 0.000 1.073 292 S CA -0.340 57.840 58.200 -0.033 0.000 1.090 292 S CB -0.238 62.948 63.200 -0.022 0.000 1.042 292 S HN 0.527 nan 8.310 nan 0.000 0.581 293 L N 3.123 124.317 121.223 -0.048 0.000 2.461 293 L HA 0.254 4.602 4.340 0.012 0.000 0.272 293 L C -1.122 175.646 176.870 -0.170 0.000 1.197 293 L CA -1.559 53.235 54.840 -0.077 0.000 0.836 293 L CB 0.304 42.350 42.059 -0.021 0.000 1.105 293 L HN 0.060 nan 8.230 nan 0.000 0.477 294 P HA -0.087 nan 4.420 nan 0.000 0.223 294 P C -0.235 176.543 177.300 -0.871 0.000 1.151 294 P CA 1.270 63.942 63.100 -0.713 0.000 0.787 294 P CB 0.188 31.218 31.700 -1.116 0.000 0.788 295 F N -0.083 119.873 119.950 0.011 0.000 2.576 295 F HA 0.477 5.010 4.527 0.010 0.000 0.313 295 F C 0.176 175.993 175.800 0.030 0.000 1.078 295 F CA -1.188 56.818 58.000 0.011 0.000 0.921 295 F CB 1.745 40.736 39.000 -0.015 0.000 1.232 295 F HN -0.277 nan 8.300 nan 0.000 0.459 296 Q N 0.358 120.300 119.800 0.236 0.000 2.423 296 Q HA 0.481 4.828 4.340 0.012 0.000 0.278 296 Q C -1.062 175.074 176.000 0.226 0.000 1.097 296 Q CA -0.951 54.974 55.803 0.203 0.000 0.809 296 Q CB 1.853 30.704 28.738 0.188 0.000 1.391 296 Q HN 0.527 nan 8.270 nan 0.000 0.428 297 N N 1.337 120.163 118.700 0.210 0.000 2.416 297 N HA 0.235 4.983 4.740 0.012 0.000 0.267 297 N C -0.466 175.277 175.510 0.388 0.000 1.294 297 N CA -0.189 53.007 53.050 0.242 0.000 0.891 297 N CB 0.095 38.622 38.487 0.067 0.000 1.238 297 N HN 0.745 nan 8.380 nan 0.000 0.508 298 I N -0.931 119.858 120.570 0.365 0.000 2.628 298 I HA 0.099 4.276 4.170 0.012 0.000 0.255 298 I C 0.104 176.361 176.117 0.233 0.000 1.119 298 I CA 0.617 62.092 61.300 0.291 0.000 1.448 298 I CB 0.111 38.267 38.000 0.260 0.000 1.133 298 I HN 0.296 nan 8.210 nan 0.000 0.438 299 H N -0.216 118.802 119.070 -0.086 0.000 3.153 299 H HA 0.121 4.683 4.556 0.011 0.000 0.323 299 H C -2.316 172.577 175.328 -0.725 0.000 1.096 299 H CA -0.909 54.890 56.048 -0.415 0.000 1.385 299 H CB 2.299 31.891 29.762 -0.283 0.000 2.027 299 H HN -0.250 nan 8.280 nan 0.000 0.499 300 P HA -0.095 nan 4.420 nan 0.000 0.215 300 P C 0.600 177.814 177.300 -0.143 0.000 1.157 300 P CA 0.478 63.154 63.100 -0.706 0.000 0.863 300 P CB 0.708 32.050 31.700 -0.596 0.000 0.787 301 V N 0.311 120.287 119.914 0.103 0.000 2.614 301 V HA 0.285 4.412 4.120 0.012 0.000 0.291 301 V C 0.597 176.648 176.094 -0.070 0.000 1.049 301 V CA 0.931 63.255 62.300 0.041 0.000 1.038 301 V CB 0.695 32.533 31.823 0.024 0.000 0.980 301 V HN 0.178 nan 8.190 nan 0.000 0.481 302 T N 5.144 119.630 114.554 -0.113 0.000 2.786 302 T HA 0.595 4.953 4.350 0.012 0.000 0.316 302 T C -1.436 173.171 174.700 -0.155 0.000 1.503 302 T CA -0.374 61.644 62.100 -0.138 0.000 1.019 302 T CB 1.263 70.088 68.868 -0.070 0.000 1.415 302 T HN 0.405 nan 8.240 nan 0.000 0.496 303 I N 1.967 122.420 120.570 -0.195 0.000 2.548 303 I HA 0.656 4.833 4.170 0.012 0.000 0.287 303 I C 0.399 176.415 176.117 -0.169 0.000 1.103 303 I CA -0.318 60.863 61.300 -0.199 0.000 1.049 303 I CB 1.714 39.526 38.000 -0.313 0.000 1.232 303 I HN 1.016 nan 8.210 nan 0.000 0.429 304 G N 4.878 113.614 108.800 -0.106 0.000 2.331 304 G HA2 -0.072 3.896 3.960 0.012 0.000 0.479 304 G HA3 -0.072 3.896 3.960 0.012 0.000 0.479 304 G C -1.077 173.794 174.900 -0.047 0.000 1.262 304 G CA -0.931 44.124 45.100 -0.075 0.000 1.029 304 G HN 0.604 nan 8.290 nan 0.000 0.487 305 E N 0.003 120.182 120.200 -0.036 0.000 1.865 305 E HA 0.424 4.782 4.350 0.012 0.000 0.269 305 E C -0.342 176.244 176.600 -0.024 0.000 1.177 305 E CA -0.130 56.255 56.400 -0.026 0.000 0.932 305 E CB 0.428 30.115 29.700 -0.022 0.000 1.066 305 E HN 0.530 nan 8.360 nan 0.000 0.405 306 c N 3.699 122.288 118.600 -0.019 0.000 2.456 306 c HA 0.419 4.997 4.570 0.012 0.000 0.325 306 c C -1.918 172.174 174.090 0.003 0.000 1.217 306 c CA -1.785 54.540 56.329 -0.007 0.000 1.687 306 c CB 0.842 43.350 42.510 -0.003 0.000 2.270 306 c HN 0.576 nan 8.230 nan 0.000 0.499 307 P HA 0.123 nan 4.420 nan 0.000 0.269 307 P C -0.747 176.593 177.300 0.067 0.000 1.217 307 P CA -0.098 62.999 63.100 -0.005 0.000 0.783 307 P CB 0.424 32.129 31.700 0.010 0.000 0.898 308 K N 1.609 122.059 120.400 0.083 0.000 2.416 308 K HA 0.096 4.423 4.320 0.012 0.000 0.283 308 K C -0.319 176.431 176.600 0.251 0.000 1.037 308 K CA 0.062 56.458 56.287 0.182 0.000 0.995 308 K CB -0.745 31.897 32.500 0.237 0.000 0.938 308 K HN 0.342 nan 8.250 nan 0.000 0.475 309 Y N 2.793 123.154 120.300 0.102 0.000 2.497 309 Y HA 0.339 4.895 4.550 0.010 0.000 0.334 309 Y C -0.224 175.719 175.900 0.072 0.000 1.199 309 Y CA -0.032 58.117 58.100 0.082 0.000 1.425 309 Y CB 0.585 39.072 38.460 0.045 0.000 1.291 309 Y HN 0.309 nan 8.280 nan 0.000 0.562 310 V N 7.155 126.566 119.914 -0.840 0.000 3.147 310 V HA 0.398 4.525 4.120 0.012 0.000 0.306 310 V C 0.105 175.733 176.094 -0.777 0.000 1.209 310 V CA -1.046 60.879 62.300 -0.626 0.000 1.023 310 V CB 2.373 34.016 31.823 -0.301 0.000 1.059 310 V HN 0.809 nan 8.190 nan 0.000 0.435 311 R N 0.838 121.063 120.500 -0.457 0.000 2.427 311 R HA 0.291 4.638 4.340 0.012 0.000 0.262 311 R C 0.326 176.522 176.300 -0.174 0.000 0.943 311 R CA -0.080 55.846 56.100 -0.290 0.000 1.081 311 R CB 0.556 30.750 30.300 -0.177 0.000 1.166 311 R HN 0.722 nan 8.270 nan 0.000 0.534 312 S N -0.683 114.905 115.700 -0.186 0.000 2.600 312 S HA 0.083 4.561 4.470 0.012 0.000 0.265 312 S C 1.090 175.646 174.600 -0.073 0.000 1.325 312 S CA -0.161 57.963 58.200 -0.126 0.000 1.002 312 S CB 1.696 64.805 63.200 -0.151 0.000 0.921 312 S HN 0.081 nan 8.310 nan 0.000 0.554 313 T N 0.609 115.134 114.554 -0.049 0.000 3.018 313 T HA 0.187 4.544 4.350 0.012 0.000 0.246 313 T C 0.403 175.095 174.700 -0.013 0.000 1.026 313 T CA 0.371 62.458 62.100 -0.021 0.000 1.081 313 T CB 0.080 68.938 68.868 -0.017 0.000 0.970 313 T HN 0.528 nan 8.240 nan 0.000 0.475 314 K N 1.281 121.666 120.400 -0.024 0.000 2.601 314 K HA 0.473 4.800 4.320 0.012 0.000 0.249 314 K C -1.747 174.839 176.600 -0.023 0.000 0.966 314 K CA -0.458 55.821 56.287 -0.014 0.000 0.827 314 K CB 1.056 33.549 32.500 -0.012 0.000 1.178 314 K HN 0.056 nan 8.250 nan 0.000 0.437 315 L N 4.946 126.167 121.223 -0.003 0.000 2.732 315 L HA 0.386 4.734 4.340 0.012 0.000 0.246 315 L C -0.306 176.584 176.870 0.033 0.000 1.407 315 L CA -0.576 54.265 54.840 0.001 0.000 0.861 315 L CB 0.870 42.933 42.059 0.006 0.000 1.161 315 L HN 0.490 nan 8.230 nan 0.000 0.510 316 R N 2.221 122.734 120.500 0.021 0.000 2.221 316 R HA 0.482 4.829 4.340 0.012 0.000 0.327 316 R C -0.473 175.844 176.300 0.028 0.000 1.033 316 R CA -0.276 55.841 56.100 0.028 0.000 0.887 316 R CB 1.095 31.407 30.300 0.020 0.000 1.057 316 R HN 0.309 nan 8.270 nan 0.000 0.455 317 M N 4.782 124.405 119.600 0.038 0.000 2.101 317 M HA 0.399 4.886 4.480 0.012 0.000 0.340 317 M C -0.748 175.574 176.300 0.037 0.000 1.057 317 M CA -0.500 54.822 55.300 0.037 0.000 0.984 317 M CB 1.455 34.082 32.600 0.046 0.000 1.560 317 M HN 0.822 nan 8.290 nan 0.000 0.435 318 A N 3.563 126.403 122.820 0.033 0.000 2.520 318 A HA 0.315 4.643 4.320 0.012 0.000 0.245 318 A C 0.936 178.546 177.584 0.043 0.000 1.072 318 A CA 0.500 52.561 52.037 0.040 0.000 0.761 318 A CB -0.157 18.862 19.000 0.031 0.000 1.004 318 A HN 0.991 nan 8.150 nan 0.000 0.499 319 T N 0.454 115.046 114.554 0.063 0.000 3.019 319 T HA 0.369 4.726 4.350 0.012 0.000 0.247 319 T C 1.096 175.832 174.700 0.060 0.000 0.992 319 T CA 0.745 62.873 62.100 0.047 0.000 1.036 319 T CB -0.460 68.430 68.868 0.036 0.000 1.063 319 T HN 1.004 nan 8.240 nan 0.000 0.476 320 G N 2.143 111.033 108.800 0.149 0.000 2.494 320 G HA2 0.621 4.588 3.960 0.012 0.000 0.270 320 G HA3 0.621 4.588 3.960 0.012 0.000 0.270 320 G C -0.186 174.797 174.900 0.139 0.000 1.423 320 G CA -0.697 44.542 45.100 0.231 0.000 1.055 320 G HN 0.742 nan 8.290 nan 0.000 0.536 321 L N -2.723 118.593 121.223 0.155 0.000 2.347 321 L HA 0.717 5.065 4.340 0.012 0.000 0.268 321 L C 0.739 177.643 176.870 0.057 0.000 1.019 321 L CA -1.321 53.561 54.840 0.069 0.000 0.806 321 L CB 1.024 43.101 42.059 0.030 0.000 1.339 321 L HN 0.430 nan 8.230 nan 0.000 0.463 322 R N 1.433 121.935 120.500 0.003 0.000 2.480 322 R HA -0.029 4.319 4.340 0.012 0.000 0.303 322 R C -0.428 175.904 176.300 0.053 0.000 0.985 322 R CA 0.038 56.145 56.100 0.010 0.000 1.051 322 R CB 0.025 30.311 30.300 -0.024 0.000 0.935 322 R HN 0.727 nan 8.270 nan 0.000 0.410 323 N N 5.498 124.225 118.700 0.045 0.000 2.555 323 N HA 0.118 4.865 4.740 0.012 0.000 0.244 323 N C -1.052 174.483 175.510 0.041 0.000 1.114 323 N CA -0.185 52.890 53.050 0.041 0.000 0.963 323 N CB 0.306 38.792 38.487 -0.002 0.000 1.276 323 N HN 0.517 nan 8.380 nan 0.000 0.510 324 I N 5.261 125.882 120.570 0.086 0.000 2.412 324 I HA 0.266 4.443 4.170 0.012 0.000 0.279 324 I C -1.343 174.783 176.117 0.014 0.000 1.063 324 I CA -1.786 59.552 61.300 0.064 0.000 1.193 324 I CB 1.583 39.656 38.000 0.121 0.000 1.370 324 I HN 0.370 nan 8.210 nan 0.000 0.479 325 P HA -0.046 nan 4.420 nan 0.000 0.221 325 P C 0.864 178.130 177.300 -0.056 0.000 1.150 325 P CA 0.743 63.809 63.100 -0.057 0.000 0.800 325 P CB 0.209 31.877 31.700 -0.053 0.000 0.787 326 S N -0.169 115.510 115.700 -0.035 0.000 3.484 326 S HA -0.207 4.271 4.470 0.012 0.000 0.384 326 S C 0.390 174.967 174.600 -0.039 0.000 0.932 326 S CA 0.593 58.773 58.200 -0.034 0.000 1.293 326 S CB -2.039 61.135 63.200 -0.044 0.000 0.919 326 S HN 0.397 nan 8.310 nan 0.000 0.540 327 R N -0.590 119.890 120.500 -0.033 0.000 2.615 327 R HA 0.863 5.210 4.340 0.012 0.000 0.270 327 R C 0.188 176.473 176.300 -0.025 0.000 1.081 327 R CA 0.415 56.497 56.100 -0.031 0.000 1.154 327 R CB 0.012 30.295 30.300 -0.028 0.000 1.063 327 R HN 1.891 nan 8.270 nan 0.000 0.519 328 Q N 0.000 119.786 119.800 -0.024 0.000 2.315 328 Q HA 0.000 4.347 4.340 0.012 0.000 0.214 328 Q CA 0.000 nan 55.803 nan 0.000 1.022 328 Q CB 0.000 nan 28.738 nan 0.000 1.108 328 Q HN 0.000 nan 8.270 nan 0.000 0.481