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 2i2b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYMITSKGD EKSDLLRLNM IAGFGEYDME YDDVEPEIVI SIGGDGTFLS DATA SEQUENCE AFHQYEERLD EIAFIGIHTG HLGFYADWRP AEADKLVKLL AKGEYQKVSY DATA SEQUENCE PLLKTTVKYX XXXKEATYLA LNESTVKSSG GPFVVDVVIN DIHFERFRGD DATA SEQUENCE GLCMSTPSGT TAYNKSLGGA LMHPSIEAMQ LTEMASINNX VYRTIGSPLV DATA SEQUENCE FPKHHVVSLQ PVNDKDFQIS VDHLSILHRD VQEIRYEVSA KKIHFARFRS DATA SEQUENCE FPFWRRVHDS FIE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 2.326 122.695 120.400 -0.052 0.000 2.368 2 K HA 0.424 4.748 4.320 0.007 0.000 0.282 2 K C -1.257 175.242 176.600 -0.168 0.000 1.035 2 K CA 0.080 56.293 56.287 -0.123 0.000 0.973 2 K CB 0.519 32.924 32.500 -0.158 0.000 0.957 2 K HN 0.486 nan 8.250 nan 0.000 0.474 3 Y N 0.245 120.298 120.300 -0.412 0.000 2.588 3 Y HA 0.647 5.201 4.550 0.007 0.000 0.343 3 Y C -0.985 174.498 175.900 -0.695 0.000 1.065 3 Y CA -1.714 56.064 58.100 -0.537 0.000 1.038 3 Y CB 1.229 39.287 38.460 -0.670 0.000 1.297 3 Y HN 0.526 nan 8.280 nan 0.000 0.467 4 M N 1.995 121.180 119.600 -0.691 0.000 2.618 4 M HA 0.803 5.287 4.480 0.007 0.000 0.281 4 M C -2.270 173.887 176.300 -0.240 0.000 1.267 4 M CA -0.886 53.890 55.300 -0.873 0.000 0.845 4 M CB 2.463 34.620 32.600 -0.738 0.000 1.732 4 M HN 0.574 nan 8.290 nan 0.000 0.461 5 I N 1.602 122.166 120.570 -0.010 0.000 2.478 5 I HA 0.497 4.671 4.170 0.007 0.000 0.287 5 I C -0.588 175.654 176.117 0.208 0.000 1.042 5 I CA -0.661 60.755 61.300 0.194 0.000 1.067 5 I CB 2.456 40.663 38.000 0.345 0.000 1.233 5 I HN 0.963 nan 8.210 nan 0.000 0.431 6 T N 1.492 116.150 114.554 0.174 0.000 2.907 6 T HA 0.569 4.923 4.350 0.007 0.000 0.284 6 T C -0.179 174.619 174.700 0.162 0.000 1.004 6 T CA -0.704 61.499 62.100 0.172 0.000 1.063 6 T CB 1.949 70.918 68.868 0.168 0.000 0.992 6 T HN 0.484 nan 8.240 nan 0.000 0.483 7 S N 0.290 116.075 115.700 0.141 0.000 2.526 7 S HA 0.347 4.821 4.470 0.007 0.000 0.293 7 S C 0.997 175.664 174.600 0.111 0.000 1.092 7 S CA -0.943 57.332 58.200 0.126 0.000 0.980 7 S CB 1.592 64.858 63.200 0.110 0.000 1.048 7 S HN 0.998 nan 8.310 nan 0.000 0.483 8 K N 2.929 123.394 120.400 0.109 0.000 2.280 8 K HA 0.065 4.389 4.320 0.007 0.000 0.202 8 K C 1.159 177.805 176.600 0.077 0.000 1.047 8 K CA 1.784 58.128 56.287 0.094 0.000 0.942 8 K CB -0.681 31.877 32.500 0.097 0.000 0.739 8 K HN 1.301 nan 8.250 nan 0.000 0.457 9 G N 1.731 110.575 108.800 0.073 0.000 2.141 9 G HA2 -0.233 3.731 3.960 0.007 0.000 0.231 9 G HA3 -0.233 3.731 3.960 0.007 0.000 0.231 9 G C -0.457 174.473 174.900 0.051 0.000 0.984 9 G CA 0.235 45.371 45.100 0.060 0.000 0.660 9 G HN 0.711 nan 8.290 nan 0.000 0.525 10 D N -0.523 119.909 120.400 0.052 0.000 2.423 10 D HA 0.623 5.267 4.640 0.007 0.000 0.255 10 D C 1.339 177.663 176.300 0.040 0.000 1.174 10 D CA 0.531 54.557 54.000 0.044 0.000 1.008 10 D CB -0.089 40.737 40.800 0.044 0.000 1.101 10 D HN 0.551 nan 8.370 nan 0.000 0.516 11 E N 0.351 120.571 120.200 0.033 0.000 2.038 11 E HA -0.277 4.077 4.350 0.007 0.000 0.195 11 E C 1.839 178.457 176.600 0.031 0.000 1.000 11 E CA 2.175 58.592 56.400 0.029 0.000 0.803 11 E CB -0.858 28.856 29.700 0.023 0.000 0.750 11 E HN 0.640 nan 8.360 nan 0.000 0.448 12 K N -0.034 120.385 120.400 0.032 0.000 2.015 12 K HA -0.178 4.146 4.320 0.007 0.000 0.216 12 K C 2.664 179.288 176.600 0.039 0.000 1.052 12 K CA 1.929 58.234 56.287 0.032 0.000 0.937 12 K CB -0.319 32.200 32.500 0.033 0.000 0.719 12 K HN 0.368 nan 8.250 nan 0.000 0.446 13 S N 0.883 116.614 115.700 0.051 0.000 2.368 13 S HA -0.126 4.348 4.470 0.007 0.000 0.224 13 S C 1.414 176.055 174.600 0.067 0.000 1.029 13 S CA 1.470 59.709 58.200 0.065 0.000 0.988 13 S CB -0.360 62.887 63.200 0.079 0.000 0.838 13 S HN 0.357 nan 8.310 nan 0.000 0.462 14 D N 1.617 122.052 120.400 0.059 0.000 2.097 14 D HA -0.069 4.575 4.640 0.007 0.000 0.195 14 D C 2.361 178.690 176.300 0.049 0.000 0.989 14 D CA 1.395 55.428 54.000 0.055 0.000 0.827 14 D CB -0.839 39.987 40.800 0.044 0.000 0.966 14 D HN 0.368 nan 8.370 nan 0.000 0.456 15 L N 0.341 121.587 121.223 0.038 0.000 2.046 15 L HA -0.007 4.337 4.340 0.007 0.000 0.208 15 L C 2.553 179.442 176.870 0.032 0.000 1.077 15 L CA 1.573 56.431 54.840 0.030 0.000 0.747 15 L CB -1.576 40.495 42.059 0.021 0.000 0.896 15 L HN 0.115 nan 8.230 nan 0.000 0.432 16 L N -0.820 120.425 121.223 0.036 0.000 2.093 16 L HA -0.106 4.238 4.340 0.007 0.000 0.208 16 L C 2.813 179.718 176.870 0.058 0.000 1.085 16 L CA 2.129 56.989 54.840 0.033 0.000 0.755 16 L CB -0.642 41.434 42.059 0.028 0.000 0.904 16 L HN 0.580 nan 8.230 nan 0.000 0.435 17 R N -0.653 119.899 120.500 0.085 0.000 2.083 17 R HA -0.180 4.164 4.340 0.007 0.000 0.237 17 R C 2.271 178.649 176.300 0.130 0.000 1.137 17 R CA 2.009 58.188 56.100 0.131 0.000 0.951 17 R CB -0.434 29.948 30.300 0.135 0.000 0.851 17 R HN 0.414 nan 8.270 nan 0.000 0.434 18 L N 0.830 122.102 121.223 0.083 0.000 2.046 18 L HA -0.201 4.143 4.340 0.007 0.000 0.208 18 L C 2.154 179.062 176.870 0.063 0.000 1.077 18 L CA 1.188 56.067 54.840 0.065 0.000 0.747 18 L CB -0.594 41.486 42.059 0.036 0.000 0.896 18 L HN 0.302 nan 8.230 nan 0.000 0.432 19 N N -0.149 118.576 118.700 0.042 0.000 2.166 19 N HA -0.165 4.579 4.740 0.007 0.000 0.186 19 N C 1.872 177.383 175.510 0.002 0.000 1.019 19 N CA 1.409 54.468 53.050 0.015 0.000 0.856 19 N CB -0.153 38.331 38.487 -0.005 0.000 0.993 19 N HN 0.314 nan 8.380 nan 0.000 0.426 20 M N -0.099 119.516 119.600 0.025 0.000 2.132 20 M HA -0.028 4.456 4.480 0.007 0.000 0.263 20 M C 1.941 178.329 176.300 0.146 0.000 1.065 20 M CA 1.022 56.310 55.300 -0.020 0.000 1.122 20 M CB -0.226 32.408 32.600 0.057 0.000 1.365 20 M HN 0.059 nan 8.290 nan 0.000 0.411 21 I N 0.370 121.130 120.570 0.317 0.000 2.163 21 I HA -0.303 3.871 4.170 0.007 0.000 0.243 21 I C 2.738 179.025 176.117 0.284 0.000 1.085 21 I CA 1.433 62.995 61.300 0.437 0.000 1.347 21 I CB -0.628 37.553 38.000 0.302 0.000 1.044 21 I HN 0.266 nan 8.210 nan 0.000 0.408 22 A N 0.909 123.815 122.820 0.144 0.000 1.883 22 A HA -0.162 4.162 4.320 0.007 0.000 0.217 22 A C 2.449 180.068 177.584 0.058 0.000 1.186 22 A CA 2.042 54.128 52.037 0.083 0.000 0.624 22 A CB -1.510 17.513 19.000 0.038 0.000 0.822 22 A HN 0.480 nan 8.150 nan 0.000 0.444 23 G N -1.588 107.211 108.800 -0.001 0.000 2.422 23 G HA2 -0.176 3.788 3.960 0.007 0.000 0.218 23 G HA3 -0.176 3.788 3.960 0.007 0.000 0.218 23 G C 1.401 176.301 174.900 -0.000 0.000 1.146 23 G CA 0.972 46.032 45.100 -0.066 0.000 0.769 23 G HN 0.488 nan 8.290 nan 0.000 0.547 24 F N 1.290 121.275 119.950 0.058 0.000 2.293 24 F HA 0.077 4.608 4.527 0.007 0.000 0.300 24 F C 2.816 178.701 175.800 0.141 0.000 1.086 24 F CA 0.425 58.448 58.000 0.039 0.000 1.375 24 F CB 0.074 38.915 39.000 -0.265 0.000 1.045 24 F HN 0.217 nan 8.300 nan 0.000 0.516 25 G N -0.125 108.846 108.800 0.285 0.000 2.470 25 G HA2 -0.204 3.760 3.960 0.007 0.000 0.220 25 G HA3 -0.204 3.760 3.960 0.007 0.000 0.220 25 G C 1.272 176.222 174.900 0.083 0.000 1.121 25 G CA 0.499 45.709 45.100 0.183 0.000 0.766 25 G HN 0.376 nan 8.290 nan 0.000 0.553 26 E N -1.102 119.101 120.200 0.004 0.000 2.481 26 E HA 0.122 4.476 4.350 0.007 0.000 0.195 26 E C -0.134 176.221 176.600 -0.407 0.000 1.047 26 E CA 0.088 56.350 56.400 -0.229 0.000 0.867 26 E CB 0.119 29.591 29.700 -0.381 0.000 0.858 26 E HN 0.609 nan 8.360 nan 0.000 0.513 27 Y N -0.727 119.609 120.300 0.060 0.000 2.805 27 Y HA 0.374 4.928 4.550 0.007 0.000 0.321 27 Y C 1.044 176.995 175.900 0.083 0.000 1.203 27 Y CA -0.602 57.538 58.100 0.067 0.000 1.165 27 Y CB 0.594 39.100 38.460 0.076 0.000 1.371 27 Y HN -0.139 nan 8.280 nan 0.000 0.564 28 D N 1.058 121.615 120.400 0.262 0.000 3.085 28 D HA 0.350 4.994 4.640 0.007 0.000 0.243 28 D C -0.321 176.076 176.300 0.160 0.000 1.232 28 D CA -0.050 54.049 54.000 0.165 0.000 0.913 28 D CB -0.615 nan 40.800 nan 0.000 1.108 28 D HN 0.191 nan 8.370 nan 0.000 0.468 29 M N 1.502 121.226 119.600 0.207 0.000 2.294 29 M HA 0.328 4.812 4.480 0.007 0.000 0.335 29 M C -0.190 176.278 176.300 0.279 0.000 1.079 29 M CA -0.593 54.824 55.300 0.196 0.000 0.982 29 M CB 1.669 34.329 32.600 0.100 0.000 1.651 29 M HN 0.454 nan 8.290 nan 0.000 0.437 30 E N 2.470 122.799 120.200 0.214 0.000 2.171 30 E HA 0.291 4.646 4.350 0.007 0.000 0.271 30 E C -1.543 174.995 176.600 -0.104 0.000 0.916 30 E CA -0.754 55.720 56.400 0.122 0.000 0.774 30 E CB 1.705 31.432 29.700 0.046 0.000 1.128 30 E HN 0.564 nan 8.360 nan 0.000 0.403 31 Y N 2.932 123.035 120.300 -0.328 0.000 2.637 31 Y HA 0.094 4.648 4.550 0.006 0.000 0.350 31 Y C -0.740 174.921 175.900 -0.399 0.000 1.069 31 Y CA 0.377 58.052 58.100 -0.708 0.000 1.397 31 Y CB 0.481 38.663 38.460 -0.463 0.000 1.163 31 Y HN 0.526 nan 8.280 nan 0.000 0.527 32 D N 5.071 125.105 120.400 -0.610 0.000 2.542 32 D HA 0.086 4.730 4.640 0.007 0.000 0.252 32 D C -0.231 175.815 176.300 -0.424 0.000 1.222 32 D CA -0.534 53.267 54.000 -0.332 0.000 0.895 32 D CB 0.890 41.560 40.800 -0.217 0.000 1.207 32 D HN 0.721 nan 8.370 nan 0.000 0.558 33 D N 2.358 122.621 120.400 -0.229 0.000 2.339 33 D HA -0.030 4.614 4.640 0.007 0.000 0.217 33 D C 1.108 177.464 176.300 0.093 0.000 1.050 33 D CA 0.091 54.039 54.000 -0.086 0.000 0.856 33 D CB 0.422 41.272 40.800 0.082 0.000 0.922 33 D HN 0.181 nan 8.370 nan 0.000 0.518 34 V N 0.221 120.146 119.914 0.020 0.000 2.521 34 V HA 0.210 4.334 4.120 0.007 0.000 0.239 34 V C 1.657 177.778 176.094 0.044 0.000 1.053 34 V CA 1.676 64.007 62.300 0.053 0.000 1.073 34 V CB -0.356 31.474 31.823 0.012 0.000 0.746 34 V HN 0.429 nan 8.190 nan 0.000 0.476 35 E N 1.607 121.780 120.200 -0.045 0.000 3.786 35 E HA 0.429 4.783 4.350 0.007 0.000 0.215 35 E C -2.704 173.794 176.600 -0.169 0.000 1.188 35 E CA -1.742 54.611 56.400 -0.078 0.000 1.248 35 E CB -0.010 29.656 29.700 -0.056 0.000 1.260 35 E HN 0.483 nan 8.360 nan 0.000 0.426 36 P HA 0.265 nan 4.420 nan 0.000 0.274 36 P C -0.039 177.070 177.300 -0.318 0.000 1.237 36 P CA 0.079 62.958 63.100 -0.369 0.000 0.793 36 P CB 1.617 32.971 31.700 -0.576 0.000 0.977 37 E N 0.249 120.292 120.200 -0.261 0.000 2.431 37 E HA 0.202 4.556 4.350 0.007 0.000 0.200 37 E C 0.191 176.637 176.600 -0.256 0.000 0.995 37 E CA 0.261 56.535 56.400 -0.210 0.000 0.915 37 E CB 0.254 29.881 29.700 -0.121 0.000 0.930 37 E HN 0.408 nan 8.360 nan 0.000 0.496 38 I N 1.318 121.707 120.570 -0.302 0.000 2.478 38 I HA 0.220 4.394 4.170 0.007 0.000 0.287 38 I C -1.086 174.798 176.117 -0.389 0.000 1.042 38 I CA -0.840 60.275 61.300 -0.308 0.000 1.067 38 I CB 2.534 40.405 38.000 -0.216 0.000 1.233 38 I HN -0.266 nan 8.210 nan 0.000 0.431 39 V N 7.414 127.037 119.914 -0.485 0.000 2.378 39 V HA 0.470 4.594 4.120 0.007 0.000 0.288 39 V C -0.056 175.965 176.094 -0.122 0.000 1.016 39 V CA -0.384 61.648 62.300 -0.446 0.000 0.840 39 V CB 1.649 33.006 31.823 -0.777 0.000 0.994 39 V HN 0.460 nan 8.190 nan 0.000 0.431 40 I N 3.920 124.487 120.570 -0.006 0.000 2.354 40 I HA 0.467 4.641 4.170 0.007 0.000 0.292 40 I C 0.227 176.450 176.117 0.176 0.000 0.989 40 I CA -0.021 61.358 61.300 0.133 0.000 1.188 40 I CB 1.907 39.998 38.000 0.151 0.000 1.342 40 I HN 0.587 nan 8.210 nan 0.000 0.457 41 S N 7.495 123.351 115.700 0.259 0.000 2.478 41 S HA 0.677 5.151 4.470 0.007 0.000 0.312 41 S C -0.737 174.027 174.600 0.273 0.000 1.094 41 S CA -0.565 57.793 58.200 0.264 0.000 1.081 41 S CB 0.680 64.063 63.200 0.305 0.000 1.007 41 S HN 0.460 nan 8.310 nan 0.000 0.475 42 I N 5.063 125.762 120.570 0.214 0.000 2.382 42 I HA 0.627 4.801 4.170 0.007 0.000 0.285 42 I C 0.875 177.093 176.117 0.168 0.000 1.007 42 I CA -0.382 61.027 61.300 0.182 0.000 1.142 42 I CB 1.057 39.143 38.000 0.143 0.000 1.289 42 I HN 0.958 nan 8.210 nan 0.000 0.453 43 G N 4.510 113.418 108.800 0.181 0.000 2.060 43 G HA2 0.300 4.264 3.960 0.007 0.000 0.060 43 G HA3 0.300 4.264 3.960 0.007 0.000 0.060 43 G C -0.363 174.648 174.900 0.186 0.000 0.724 43 G CA 0.174 45.371 45.100 0.161 0.000 1.129 43 G HN 0.775 nan 8.290 nan 0.000 0.374 44 G N -1.041 107.871 108.800 0.187 0.000 3.105 44 G HA2 0.506 4.470 3.960 0.007 0.000 0.277 44 G HA3 0.506 4.470 3.960 0.007 0.000 0.277 44 G C -0.116 174.921 174.900 0.229 0.000 1.375 44 G CA 0.782 45.989 45.100 0.179 0.000 0.962 44 G HN 0.195 nan 8.290 nan 0.000 0.541 45 D N -0.157 120.363 120.400 0.200 0.000 2.149 45 D HA -0.081 4.563 4.640 0.007 0.000 0.198 45 D C 2.488 178.956 176.300 0.280 0.000 0.990 45 D CA 1.637 55.807 54.000 0.283 0.000 0.839 45 D CB -0.424 40.506 40.800 0.217 0.000 0.948 45 D HN 0.418 nan 8.370 nan 0.000 0.460 46 G N 0.084 108.984 108.800 0.165 0.000 2.418 46 G HA2 -0.258 3.706 3.960 0.007 0.000 0.217 46 G HA3 -0.258 3.706 3.960 0.007 0.000 0.217 46 G C 1.721 176.648 174.900 0.045 0.000 1.158 46 G CA 1.474 46.617 45.100 0.072 0.000 0.771 46 G HN 0.233 nan 8.290 nan 0.000 0.545 47 T N 0.588 115.217 114.554 0.126 0.000 2.746 47 T HA -0.113 4.241 4.350 0.007 0.000 0.267 47 T C 1.939 176.750 174.700 0.185 0.000 1.039 47 T CA 1.082 63.265 62.100 0.139 0.000 1.142 47 T CB -0.305 68.665 68.868 0.170 0.000 0.866 47 T HN 0.249 nan 8.240 nan 0.000 0.444 48 F N 1.333 121.362 119.950 0.132 0.000 2.126 48 F HA -0.100 4.430 4.527 0.006 0.000 0.299 48 F C 1.877 177.722 175.800 0.074 0.000 1.096 48 F CA 0.839 58.925 58.000 0.144 0.000 1.255 48 F CB -0.272 38.845 39.000 0.196 0.000 0.997 48 F HN -0.002 nan 8.300 nan 0.000 0.479 49 L N -0.081 121.287 121.223 0.241 0.000 2.042 49 L HA -0.225 4.119 4.340 0.007 0.000 0.210 49 L C 2.604 179.587 176.870 0.187 0.000 1.076 49 L CA 1.777 56.715 54.840 0.163 0.000 0.749 49 L CB -1.534 40.552 42.059 0.044 0.000 0.893 49 L HN 0.091 nan 8.230 nan 0.000 0.432 50 S N -0.557 115.134 115.700 -0.015 0.000 2.359 50 S HA -0.207 4.267 4.470 0.007 0.000 0.224 50 S C 2.134 176.838 174.600 0.172 0.000 1.035 50 S CA 1.177 59.461 58.200 0.139 0.000 1.018 50 S CB -0.442 62.809 63.200 0.084 0.000 0.876 50 S HN 0.546 nan 8.310 nan 0.000 0.448 51 A N 1.071 123.948 122.820 0.096 0.000 1.908 51 A HA -0.109 4.215 4.320 0.007 0.000 0.218 51 A C 1.920 179.615 177.584 0.186 0.000 1.181 51 A CA 1.646 53.768 52.037 0.142 0.000 0.627 51 A CB -0.920 18.105 19.000 0.043 0.000 0.818 51 A HN 0.522 nan 8.150 nan 0.000 0.445 52 F N 0.239 120.040 119.950 -0.248 0.000 2.095 52 F HA -0.224 4.306 4.527 0.005 0.000 0.298 52 F C 2.399 178.100 175.800 -0.166 0.000 1.104 52 F CA 2.287 60.038 58.000 -0.415 0.000 1.232 52 F CB -0.362 38.253 39.000 -0.641 0.000 0.987 52 F HN 0.380 nan 8.300 nan 0.000 0.475 53 H N -0.199 118.843 119.070 -0.045 0.000 2.470 53 H HA -0.040 4.522 4.556 0.011 0.000 0.289 53 H C 2.180 177.422 175.328 -0.143 0.000 1.033 53 H CA 1.350 57.329 56.048 -0.115 0.000 1.331 53 H CB -0.265 29.582 29.762 0.143 0.000 1.414 53 H HN 0.495 nan 8.280 nan 0.000 0.545 54 Q N -0.010 119.774 119.800 -0.027 0.000 2.135 54 Q HA -0.168 4.176 4.340 0.007 0.000 0.204 54 Q C 0.427 176.110 176.000 -0.529 0.000 0.981 54 Q CA 1.377 57.001 55.803 -0.298 0.000 0.856 54 Q CB 0.172 28.678 28.738 -0.387 0.000 0.902 54 Q HN 0.508 nan 8.270 nan 0.000 0.425 55 Y N -0.508 119.745 120.300 -0.078 0.000 2.716 55 Y HA 0.113 4.668 4.550 0.008 0.000 0.260 55 Y C 0.989 176.790 175.900 -0.164 0.000 1.141 55 Y CA -0.349 57.700 58.100 -0.085 0.000 1.168 55 Y CB 0.317 38.756 38.460 -0.035 0.000 1.189 55 Y HN 0.175 nan 8.280 nan 0.000 0.549 56 E N -0.314 119.746 120.200 -0.234 0.000 2.347 56 E HA -0.137 4.217 4.350 0.007 0.000 0.196 56 E C 0.820 177.324 176.600 -0.160 0.000 1.008 56 E CA 1.022 57.190 56.400 -0.387 0.000 0.852 56 E CB -0.029 29.282 29.700 -0.649 0.000 0.783 56 E HN 0.544 nan 8.360 nan 0.000 0.505 57 E N 0.739 120.889 120.200 -0.084 0.000 2.358 57 E HA 0.022 4.376 4.350 0.007 0.000 0.195 57 E C 1.028 177.621 176.600 -0.012 0.000 1.010 57 E CA 0.254 56.629 56.400 -0.041 0.000 0.856 57 E CB 0.182 29.862 29.700 -0.034 0.000 0.795 57 E HN 0.155 nan 8.360 nan 0.000 0.504 58 R N 0.505 121.010 120.500 0.009 0.000 2.748 58 R HA 0.241 4.585 4.340 0.007 0.000 0.395 58 R C 1.241 177.558 176.300 0.030 0.000 1.128 58 R CA -0.133 55.977 56.100 0.017 0.000 1.042 58 R CB 0.406 30.716 30.300 0.017 0.000 1.392 58 R HN 0.093 nan 8.270 nan 0.000 0.582 59 L N 0.234 121.485 121.223 0.047 0.000 2.131 59 L HA -0.198 4.146 4.340 0.007 0.000 0.210 59 L C 1.138 178.111 176.870 0.172 0.000 1.092 59 L CA 1.292 56.198 54.840 0.111 0.000 0.759 59 L CB -0.106 41.995 42.059 0.070 0.000 0.903 59 L HN 0.220 nan 8.230 nan 0.000 0.435 60 D N -0.148 120.336 120.400 0.141 0.000 2.312 60 D HA -0.125 4.519 4.640 0.007 0.000 0.211 60 D C 1.695 178.051 176.300 0.093 0.000 0.964 60 D CA 0.894 55.006 54.000 0.185 0.000 0.877 60 D CB 0.152 41.019 40.800 0.112 0.000 0.924 60 D HN 0.347 nan 8.370 nan 0.000 0.515 61 E N -0.473 119.751 120.200 0.041 0.000 2.476 61 E HA 0.249 4.603 4.350 0.007 0.000 0.199 61 E C 0.258 176.815 176.600 -0.072 0.000 1.021 61 E CA 0.050 56.434 56.400 -0.026 0.000 0.907 61 E CB 1.004 30.679 29.700 -0.042 0.000 0.974 61 E HN 0.217 nan 8.360 nan 0.000 0.489 62 I N 0.693 121.225 120.570 -0.063 0.000 2.509 62 I HA 0.510 4.684 4.170 0.007 0.000 0.293 62 I C -0.687 175.335 176.117 -0.159 0.000 1.020 62 I CA -1.243 59.917 61.300 -0.233 0.000 1.088 62 I CB 1.939 39.655 38.000 -0.473 0.000 1.267 62 I HN -0.119 nan 8.210 nan 0.000 0.430 63 A N 6.284 128.975 122.820 -0.215 0.000 2.288 63 A HA 0.754 5.078 4.320 0.007 0.000 0.320 63 A C -1.048 176.414 177.584 -0.203 0.000 1.217 63 A CA -0.280 51.709 52.037 -0.080 0.000 0.840 63 A CB 0.341 19.350 19.000 0.015 0.000 1.179 63 A HN 0.522 nan 8.150 nan 0.000 0.504 64 F N 1.353 121.303 119.950 -0.000 0.000 2.397 64 F HA 0.670 5.201 4.527 0.007 0.000 0.331 64 F C 0.293 176.299 175.800 0.344 0.000 1.090 64 F CA -0.209 57.850 58.000 0.097 0.000 1.065 64 F CB 1.640 40.680 39.000 0.066 0.000 1.184 64 F HN 0.335 nan 8.300 nan 0.000 0.499 65 I N 1.279 122.192 120.570 0.570 0.000 2.569 65 I HA 0.514 4.688 4.170 0.007 0.000 0.290 65 I C -0.236 176.253 176.117 0.619 0.000 1.088 65 I CA -0.659 60.968 61.300 0.544 0.000 1.047 65 I CB 2.222 40.389 38.000 0.279 0.000 1.237 65 I HN 0.656 nan 8.210 nan 0.000 0.421 66 G N 6.450 115.629 108.800 0.631 0.000 2.416 66 G HA2 0.800 4.764 3.960 0.007 0.000 0.324 66 G HA3 0.800 4.764 3.960 0.007 0.000 0.324 66 G C -0.983 174.186 174.900 0.448 0.000 1.194 66 G CA -0.402 45.041 45.100 0.571 0.000 0.922 66 G HN 0.458 nan 8.290 nan 0.000 0.467 67 I N 2.000 122.779 120.570 0.347 0.000 2.418 67 I HA 0.242 4.416 4.170 0.007 0.000 0.287 67 I C -0.411 175.831 176.117 0.208 0.000 1.008 67 I CA -1.117 60.329 61.300 0.243 0.000 1.104 67 I CB 2.048 40.133 38.000 0.142 0.000 1.264 67 I HN 0.757 nan 8.210 nan 0.000 0.438 68 H N 2.230 121.396 119.070 0.161 0.000 2.604 68 H HA 0.360 4.920 4.556 0.006 0.000 0.306 68 H C 0.588 175.966 175.328 0.084 0.000 1.075 68 H CA -0.708 55.404 56.048 0.108 0.000 1.357 68 H CB 0.824 30.624 29.762 0.063 0.000 1.426 68 H HN 0.616 nan 8.280 nan 0.000 0.470 69 T N 0.255 114.877 114.554 0.114 0.000 3.065 69 T HA 0.255 4.609 4.350 0.007 0.000 0.252 69 T C 1.172 175.933 174.700 0.102 0.000 1.099 69 T CA 0.081 62.219 62.100 0.063 0.000 1.063 69 T CB 0.215 69.119 68.868 0.059 0.000 0.948 69 T HN 0.741 nan 8.240 nan 0.000 0.506 70 G N 0.368 109.262 108.800 0.158 0.000 3.134 70 G HA2 0.550 4.514 3.960 0.007 0.000 0.158 70 G HA3 0.550 4.514 3.960 0.007 0.000 0.158 70 G C 0.061 175.073 174.900 0.187 0.000 1.334 70 G CA -0.230 44.948 45.100 0.131 0.000 1.001 70 G HN 0.710 nan 8.290 nan 0.000 0.600 71 H N -1.082 118.020 119.070 0.053 0.000 2.660 71 H HA 0.570 5.130 4.556 0.007 0.000 0.374 71 H C 0.629 175.773 175.328 -0.307 0.000 1.291 71 H CA -0.272 55.733 56.048 -0.072 0.000 1.437 71 H CB 0.234 29.937 29.762 -0.098 0.000 1.509 71 H HN 0.526 nan 8.280 nan 0.000 0.614 72 L N 1.686 122.580 121.223 -0.548 0.000 2.559 72 L HA 0.308 4.652 4.340 0.007 0.000 0.282 72 L C 0.978 177.517 176.870 -0.551 0.000 1.232 72 L CA 0.695 55.029 54.840 -0.845 0.000 0.885 72 L CB -0.105 41.617 42.059 -0.562 0.000 1.131 72 L HN 0.945 nan 8.230 nan 0.000 0.498 73 G N 2.924 111.447 108.800 -0.461 0.000 2.489 73 G HA2 0.376 4.340 3.960 0.007 0.000 0.327 73 G HA3 0.376 4.340 3.960 0.007 0.000 0.327 73 G C -0.025 174.608 174.900 -0.446 0.000 1.189 73 G CA -0.501 44.425 45.100 -0.291 0.000 0.962 73 G HN 0.643 nan 8.290 nan 0.000 0.486 74 F N -0.902 118.800 119.950 -0.413 0.000 2.293 74 F HA 0.098 4.630 4.527 0.007 0.000 0.297 74 F C 1.921 177.348 175.800 -0.622 0.000 1.089 74 F CA 1.194 58.852 58.000 -0.570 0.000 1.377 74 F CB 0.056 38.660 39.000 -0.660 0.000 1.051 74 F HN 0.508 nan 8.300 nan 0.000 0.511 75 Y N -1.292 118.899 120.300 -0.182 0.000 2.509 75 Y HA 0.454 5.007 4.550 0.006 0.000 0.270 75 Y C 0.916 176.611 175.900 -0.342 0.000 1.103 75 Y CA -0.091 57.698 58.100 -0.519 0.000 1.278 75 Y CB 0.186 38.010 38.460 -1.060 0.000 1.087 75 Y HN -0.146 nan 8.280 nan 0.000 0.542 76 A N 0.874 123.697 122.820 0.004 0.000 2.483 76 A HA 0.441 4.765 4.320 0.007 0.000 0.308 76 A C -0.213 177.534 177.584 0.272 0.000 1.291 76 A CA -0.053 52.099 52.037 0.192 0.000 0.774 76 A CB 0.150 19.317 19.000 0.278 0.000 1.134 76 A HN 0.417 nan 8.150 nan 0.000 0.471 77 D N 0.681 121.328 120.400 0.412 0.000 2.075 77 D HA -0.060 4.584 4.640 0.007 0.000 0.680 77 D C -0.814 175.602 176.300 0.192 0.000 0.749 77 D CA 0.131 54.253 54.000 0.202 0.000 1.219 77 D CB -0.418 40.374 40.800 -0.013 0.000 1.394 77 D HN 0.463 nan 8.370 nan 0.000 0.388 78 W N 2.392 123.847 121.300 0.258 0.000 2.551 78 W HA 0.571 5.234 4.660 0.006 0.000 0.330 78 W C 0.653 177.077 176.519 -0.158 0.000 1.063 78 W CA -0.659 56.729 57.345 0.072 0.000 1.222 78 W CB 1.313 30.782 29.460 0.013 0.000 1.349 78 W HN -0.321 nan 8.180 nan 0.000 0.536 79 R N 3.275 123.810 120.500 0.058 0.000 2.539 79 R HA 0.130 4.474 4.340 0.007 0.000 0.275 79 R C -1.548 174.705 176.300 -0.079 0.000 1.077 79 R CA -1.192 54.799 56.100 -0.181 0.000 1.097 79 R CB 0.300 30.562 30.300 -0.063 0.000 1.018 79 R HN 0.192 nan 8.270 nan 0.000 0.483 80 P HA -0.207 nan 4.420 nan 0.000 0.216 80 P C 0.793 178.065 177.300 -0.047 0.000 1.150 80 P CA 1.408 64.465 63.100 -0.072 0.000 0.843 80 P CB 0.143 31.803 31.700 -0.067 0.000 0.787 81 A N -0.075 122.722 122.820 -0.039 0.000 2.070 81 A HA -0.180 4.144 4.320 0.007 0.000 0.220 81 A C 1.831 179.402 177.584 -0.022 0.000 1.159 81 A CA 1.321 53.341 52.037 -0.028 0.000 0.656 81 A CB -0.891 18.096 19.000 -0.022 0.000 0.800 81 A HN 0.232 nan 8.150 nan 0.000 0.453 82 E N -0.537 119.668 120.200 0.009 0.000 2.463 82 E HA 0.256 4.610 4.350 0.007 0.000 0.193 82 E C 1.745 178.273 176.600 -0.122 0.000 1.041 82 E CA 0.317 56.731 56.400 0.023 0.000 0.879 82 E CB 0.098 29.953 29.700 0.259 0.000 0.997 82 E HN 0.609 nan 8.360 nan 0.000 0.478 83 A N 1.617 124.359 122.820 -0.130 0.000 1.930 83 A HA -0.214 4.110 4.320 0.007 0.000 0.217 83 A C 2.098 179.523 177.584 -0.264 0.000 1.175 83 A CA 1.922 53.834 52.037 -0.208 0.000 0.627 83 A CB -0.916 18.004 19.000 -0.134 0.000 0.815 83 A HN 0.397 nan 8.150 nan 0.000 0.443 84 D N -0.487 119.797 120.400 -0.194 0.000 2.117 84 D HA -0.103 4.541 4.640 0.007 0.000 0.197 84 D C 2.216 178.383 176.300 -0.222 0.000 0.987 84 D CA 2.963 56.848 54.000 -0.192 0.000 0.829 84 D CB -0.823 39.908 40.800 -0.116 0.000 0.961 84 D HN 0.706 nan 8.370 nan 0.000 0.460 85 K N 0.138 120.411 120.400 -0.213 0.000 2.097 85 K HA 0.190 4.514 4.320 0.007 0.000 0.206 85 K C 2.301 178.675 176.600 -0.377 0.000 1.049 85 K CA 1.143 57.295 56.287 -0.225 0.000 0.933 85 K CB -0.859 31.548 32.500 -0.155 0.000 0.717 85 K HN 0.551 nan 8.250 nan 0.000 0.442 86 L N 0.405 121.293 121.223 -0.558 0.000 2.156 86 L HA -0.110 4.234 4.340 0.007 0.000 0.208 86 L C 2.543 179.098 176.870 -0.525 0.000 1.095 86 L CA 0.595 54.970 54.840 -0.774 0.000 0.770 86 L CB -0.415 40.998 42.059 -1.077 0.000 0.914 86 L HN 0.185 nan 8.230 nan 0.000 0.439 87 V N 0.865 120.450 119.914 -0.548 0.000 2.252 87 V HA -0.386 3.738 4.120 0.007 0.000 0.249 87 V C 3.146 178.892 176.094 -0.580 0.000 1.056 87 V CA 2.752 64.615 62.300 -0.729 0.000 1.022 87 V CB -1.125 30.216 31.823 -0.804 0.000 0.641 87 V HN 0.571 nan 8.190 nan 0.000 0.445 88 K N -0.279 119.838 120.400 -0.471 0.000 1.991 88 K HA -0.177 4.147 4.320 0.007 0.000 0.212 88 K C 2.070 178.496 176.600 -0.290 0.000 1.049 88 K CA 2.150 58.159 56.287 -0.463 0.000 0.932 88 K CB -1.142 31.252 32.500 -0.176 0.000 0.717 88 K HN 0.497 nan 8.250 nan 0.000 0.441 89 L N 0.148 121.284 121.223 -0.144 0.000 2.012 89 L HA -0.162 4.182 4.340 0.007 0.000 0.210 89 L C 2.867 179.860 176.870 0.204 0.000 1.073 89 L CA 1.385 56.277 54.840 0.087 0.000 0.748 89 L CB -0.437 41.742 42.059 0.201 0.000 0.891 89 L HN 0.322 nan 8.230 nan 0.000 0.431 90 L N -0.624 120.673 121.223 0.123 0.000 2.042 90 L HA -0.246 4.098 4.340 0.007 0.000 0.210 90 L C 2.752 179.673 176.870 0.084 0.000 1.076 90 L CA 1.380 56.276 54.840 0.094 0.000 0.749 90 L CB -0.573 41.529 42.059 0.071 0.000 0.893 90 L HN 0.296 nan 8.230 nan 0.000 0.432 91 A N -0.149 122.627 122.820 -0.073 0.000 2.014 91 A HA -0.135 4.189 4.320 0.007 0.000 0.218 91 A C 2.454 180.008 177.584 -0.051 0.000 1.163 91 A CA 1.769 53.732 52.037 -0.123 0.000 0.652 91 A CB -0.485 nan 19.000 nan 0.000 0.808 91 A HN 0.366 nan 8.150 nan 0.000 0.449 92 K N -1.447 118.926 120.400 -0.045 0.000 2.361 92 K HA 0.383 4.707 4.320 0.007 0.000 0.196 92 K C 1.498 178.136 176.600 0.063 0.000 1.039 92 K CA 1.197 57.497 56.287 0.021 0.000 1.001 92 K CB -1.099 31.410 32.500 0.016 0.000 0.795 92 K HN 1.876 nan 8.250 nan 0.000 0.495 93 G N -0.896 107.991 108.800 0.146 0.000 2.182 93 G HA2 -0.002 3.962 3.960 0.007 0.000 0.248 93 G HA3 -0.002 3.962 3.960 0.007 0.000 0.248 93 G C 0.211 175.098 174.900 -0.022 0.000 1.042 93 G CA 0.865 46.027 45.100 0.103 0.000 0.775 93 G HN 1.346 nan 8.290 nan 0.000 0.501 94 E N -0.383 119.920 120.200 0.170 0.000 2.201 94 E HA 0.623 4.977 4.350 0.007 0.000 0.272 94 E C -0.139 176.575 176.600 0.190 0.000 1.228 94 E CA -0.094 56.377 56.400 0.118 0.000 1.305 94 E CB -0.338 29.447 29.700 0.141 0.000 1.381 94 E HN 1.837 nan 8.360 nan 0.000 0.475 95 Y N -4.232 116.000 120.300 -0.113 0.000 2.565 95 Y HA 0.697 5.251 4.550 0.007 0.000 0.330 95 Y C -0.182 175.598 175.900 -0.200 0.000 1.150 95 Y CA -0.970 56.956 58.100 -0.289 0.000 1.055 95 Y CB 0.485 38.440 38.460 -0.841 0.000 1.337 95 Y HN 0.368 nan 8.280 nan 0.000 0.457 96 Q N 2.109 121.874 119.800 -0.057 0.000 2.199 96 Q HA 0.796 5.140 4.340 0.007 0.000 0.205 96 Q C -1.280 174.755 176.000 0.057 0.000 1.001 96 Q CA -0.989 54.790 55.803 -0.041 0.000 1.019 96 Q CB 1.100 29.849 28.738 0.019 0.000 1.132 96 Q HN 0.752 nan 8.270 nan 0.000 0.530 97 K N -0.554 119.883 120.400 0.062 0.000 2.378 97 K HA 0.665 4.989 4.320 0.007 0.000 0.252 97 K C -1.494 175.203 176.600 0.162 0.000 0.931 97 K CA -0.693 55.671 56.287 0.128 0.000 0.794 97 K CB 2.344 34.889 32.500 0.076 0.000 1.181 97 K HN 0.483 nan 8.250 nan 0.000 0.425 98 V N 1.740 121.793 119.914 0.232 0.000 2.628 98 V HA 0.562 4.686 4.120 0.007 0.000 0.306 98 V C -1.171 175.115 176.094 0.320 0.000 1.045 98 V CA -0.209 62.239 62.300 0.247 0.000 0.905 98 V CB 1.957 33.904 31.823 0.207 0.000 0.997 98 V HN 0.778 nan 8.190 nan 0.000 0.436 99 S N 5.977 121.872 115.700 0.324 0.000 2.482 99 S HA 0.729 5.203 4.470 0.007 0.000 0.303 99 S C -1.455 173.411 174.600 0.443 0.000 1.091 99 S CA -0.328 58.060 58.200 0.314 0.000 1.057 99 S CB 1.261 64.638 63.200 0.295 0.000 1.031 99 S HN 0.671 nan 8.310 nan 0.000 0.485 100 Y N 1.868 122.270 120.300 0.169 0.000 2.420 100 Y HA 0.494 5.048 4.550 0.006 0.000 0.334 100 Y C -2.409 173.496 175.900 0.007 0.000 1.094 100 Y CA -2.999 55.159 58.100 0.096 0.000 1.126 100 Y CB 0.523 39.107 38.460 0.207 0.000 1.217 100 Y HN 0.390 nan 8.280 nan 0.000 0.462 101 P HA 0.241 nan 4.420 nan 0.000 0.272 101 P C -0.754 176.555 177.300 0.014 0.000 1.223 101 P CA 0.060 63.176 63.100 0.026 0.000 0.784 101 P CB 0.773 32.454 31.700 -0.032 0.000 0.923 102 L N 0.904 122.131 121.223 0.006 0.000 2.301 102 L HA 0.587 4.931 4.340 0.007 0.000 0.264 102 L C -0.413 176.469 176.870 0.020 0.000 1.016 102 L CA -1.207 53.638 54.840 0.007 0.000 0.821 102 L CB 1.461 43.547 42.059 0.045 0.000 1.346 102 L HN 0.175 nan 8.230 nan 0.000 0.429 103 L N 1.927 123.176 121.223 0.043 0.000 2.296 103 L HA 0.421 4.765 4.340 0.007 0.000 0.286 103 L C -0.325 176.615 176.870 0.117 0.000 1.023 103 L CA -0.043 54.835 54.840 0.063 0.000 0.812 103 L CB 1.079 43.166 42.059 0.047 0.000 1.223 103 L HN 0.431 nan 8.230 nan 0.000 0.421 104 K N 3.448 123.910 120.400 0.104 0.000 2.227 104 K HA 0.444 4.768 4.320 0.007 0.000 0.280 104 K C -1.016 175.665 176.600 0.135 0.000 1.041 104 K CA -0.307 56.043 56.287 0.105 0.000 0.905 104 K CB 0.759 33.288 32.500 0.049 0.000 1.068 104 K HN 0.732 nan 8.250 nan 0.000 0.470 105 T N 2.902 117.542 114.554 0.144 0.000 2.779 105 T HA 0.262 4.616 4.350 0.007 0.000 0.280 105 T C -0.849 173.843 174.700 -0.014 0.000 0.987 105 T CA -0.471 61.667 62.100 0.064 0.000 0.966 105 T CB 1.531 70.518 68.868 0.199 0.000 0.933 105 T HN 0.478 nan 8.240 nan 0.000 0.442 106 T N 2.860 117.315 114.554 -0.166 0.000 2.792 106 T HA 0.539 4.893 4.350 0.007 0.000 0.280 106 T C -0.388 174.165 174.700 -0.245 0.000 0.990 106 T CA -0.549 61.450 62.100 -0.169 0.000 0.960 106 T CB 1.197 69.970 68.868 -0.157 0.000 0.939 106 T HN 0.326 nan 8.240 nan 0.000 0.439 107 V N 2.915 122.687 119.914 -0.237 0.000 2.378 107 V HA 0.740 4.864 4.120 0.007 0.000 0.288 107 V C 0.305 176.112 176.094 -0.477 0.000 1.016 107 V CA -1.026 61.044 62.300 -0.383 0.000 0.840 107 V CB 1.015 32.572 31.823 -0.443 0.000 0.994 107 V HN 0.994 nan 8.190 nan 0.000 0.431 108 K N 4.169 124.313 120.400 -0.427 0.000 2.213 108 K HA 0.725 5.049 4.320 0.007 0.000 0.270 108 K C -0.844 175.523 176.600 -0.388 0.000 1.002 108 K CA -0.489 55.596 56.287 -0.336 0.000 0.868 108 K CB 0.776 33.176 32.500 -0.166 0.000 1.093 108 K HN 0.586 nan 8.250 nan 0.000 0.454 115 E N -0.098 120.145 120.200 0.072 0.000 2.227 115 E HA 0.754 5.108 4.350 0.007 0.000 0.268 115 E C -0.794 175.806 176.600 -0.000 0.000 0.907 115 E CA -1.294 55.097 56.400 -0.015 0.000 0.786 115 E CB 2.243 31.909 29.700 -0.057 0.000 1.191 115 E HN 0.901 nan 8.360 nan 0.000 0.411 116 A N 1.642 124.423 122.820 -0.064 0.000 2.343 116 A HA 0.569 4.893 4.320 0.007 0.000 0.308 116 A C -0.323 177.055 177.584 -0.342 0.000 1.092 116 A CA -0.711 51.235 52.037 -0.152 0.000 0.751 116 A CB 1.246 20.252 19.000 0.010 0.000 1.203 116 A HN 0.571 nan 8.150 nan 0.000 0.452 117 T N -0.441 113.850 114.554 -0.439 0.000 2.888 117 T HA 0.799 5.153 4.350 0.007 0.000 0.284 117 T C -0.814 173.530 174.700 -0.593 0.000 1.017 117 T CA -0.425 61.445 62.100 -0.384 0.000 1.022 117 T CB 0.847 69.613 68.868 -0.170 0.000 1.013 117 T HN 0.454 nan 8.240 nan 0.000 0.465 118 Y N 0.374 120.695 120.300 0.036 0.000 2.553 118 Y HA 0.698 5.254 4.550 0.010 0.000 0.347 118 Y C -0.839 175.129 175.900 0.114 0.000 1.019 118 Y CA -1.594 56.558 58.100 0.087 0.000 1.032 118 Y CB 1.682 40.206 38.460 0.106 0.000 1.284 118 Y HN 0.519 nan 8.280 nan 0.000 0.466 119 L N 2.087 123.511 121.223 0.334 0.000 2.322 119 L HA 0.836 5.180 4.340 0.007 0.000 0.281 119 L C -0.363 176.755 176.870 0.413 0.000 1.014 119 L CA -0.850 54.171 54.840 0.301 0.000 0.815 119 L CB 1.420 43.629 42.059 0.250 0.000 1.247 119 L HN 0.789 nan 8.230 nan 0.000 0.421 120 A N 2.992 125.987 122.820 0.292 0.000 2.330 120 A HA 0.582 4.906 4.320 0.007 0.000 0.327 120 A C 0.297 177.890 177.584 0.014 0.000 1.155 120 A CA -0.368 51.815 52.037 0.243 0.000 0.803 120 A CB 1.064 20.172 19.000 0.180 0.000 1.208 120 A HN 0.735 nan 8.150 nan 0.000 0.477 121 L N 1.904 123.006 121.223 -0.201 0.000 2.253 121 L HA 0.165 4.509 4.340 0.007 0.000 0.205 121 L C 1.327 178.140 176.870 -0.095 0.000 1.078 121 L CA 1.750 56.318 54.840 -0.454 0.000 0.805 121 L CB -0.374 41.058 42.059 -1.045 0.000 0.963 121 L HN 0.730 nan 8.230 nan 0.000 0.459 122 N N -0.369 118.352 118.700 0.035 0.000 2.413 122 N HA 0.074 4.818 4.740 0.007 0.000 0.193 122 N C -0.061 175.483 175.510 0.056 0.000 1.043 122 N CA 1.069 54.182 53.050 0.105 0.000 0.910 122 N CB 0.335 38.923 38.487 0.168 0.000 1.111 122 N HN 0.518 nan 8.380 nan 0.000 0.452 123 E N -1.244 118.999 120.200 0.071 0.000 2.403 123 E HA 0.231 4.585 4.350 0.007 0.000 0.280 123 E C -1.553 175.071 176.600 0.040 0.000 1.101 123 E CA -0.607 55.803 56.400 0.015 0.000 0.856 123 E CB 1.028 30.724 29.700 -0.007 0.000 1.303 123 E HN -0.094 nan 8.360 nan 0.000 0.441 124 S N 0.127 115.810 115.700 -0.028 0.000 2.500 124 S HA 0.743 5.217 4.470 0.007 0.000 0.301 124 S C -0.863 173.705 174.600 -0.053 0.000 1.092 124 S CA 0.152 58.371 58.200 0.030 0.000 1.030 124 S CB 1.009 64.332 63.200 0.205 0.000 1.031 124 S HN 0.719 nan 8.310 nan 0.000 0.483 125 T N 0.648 115.196 114.554 -0.010 0.000 2.908 125 T HA 0.782 5.136 4.350 0.007 0.000 0.290 125 T C -0.924 173.769 174.700 -0.011 0.000 1.034 125 T CA -0.692 61.366 62.100 -0.070 0.000 1.010 125 T CB 1.296 70.103 68.868 -0.102 0.000 1.068 125 T HN 0.408 nan 8.240 nan 0.000 0.481 126 V N 2.361 122.244 119.914 -0.051 0.000 2.540 126 V HA 0.678 4.802 4.120 0.007 0.000 0.302 126 V C -0.247 175.709 176.094 -0.230 0.000 1.035 126 V CA -0.773 61.516 62.300 -0.019 0.000 0.873 126 V CB 1.459 33.323 31.823 0.069 0.000 0.992 126 V HN 0.999 nan 8.190 nan 0.000 0.428 127 K N 1.694 121.999 120.400 -0.157 0.000 2.469 127 K HA 0.730 5.054 4.320 0.007 0.000 0.268 127 K C -0.865 175.758 176.600 0.038 0.000 1.027 127 K CA -0.680 55.382 56.287 -0.374 0.000 0.893 127 K CB 2.236 34.625 32.500 -0.185 0.000 1.460 127 K HN 0.553 nan 8.250 nan 0.000 0.449 128 S N -0.309 115.422 115.700 0.051 0.000 2.578 128 S HA 0.416 4.890 4.470 0.007 0.000 0.301 128 S C 0.134 174.780 174.600 0.076 0.000 1.091 128 S CA 0.302 58.607 58.200 0.175 0.000 1.032 128 S CB 1.121 64.479 63.200 0.262 0.000 1.064 128 S HN 0.739 nan 8.310 nan 0.000 0.508 129 S N 1.650 117.387 115.700 0.062 0.000 3.018 129 S HA -0.087 4.387 4.470 0.007 0.000 0.274 129 S C 0.163 174.787 174.600 0.039 0.000 1.300 129 S CA 1.602 59.832 58.200 0.050 0.000 1.179 129 S CB -1.580 61.647 63.200 0.044 0.000 1.427 129 S HN 2.394 nan 8.310 nan 0.000 0.668 130 G N -0.788 108.042 108.800 0.049 0.000 2.244 130 G HA2 0.498 4.462 3.960 0.007 0.000 0.236 130 G HA3 0.498 4.462 3.960 0.007 0.000 0.236 130 G C 0.763 175.699 174.900 0.061 0.000 1.632 130 G CA 0.654 45.780 45.100 0.044 0.000 1.231 130 G HN 2.038 nan 8.290 nan 0.000 0.635 131 G N 1.923 110.758 108.800 0.058 0.000 2.550 131 G HA2 0.027 3.991 3.960 0.007 0.000 0.277 131 G HA3 0.027 3.991 3.960 0.007 0.000 0.277 131 G C -1.786 173.180 174.900 0.109 0.000 1.190 131 G CA 0.595 45.733 45.100 0.064 0.000 0.971 131 G HN 1.426 nan 8.290 nan 0.000 0.559 132 P HA 0.578 nan 4.420 nan 0.000 0.290 132 P C -0.356 177.072 177.300 0.213 0.000 1.275 132 P CA -0.100 63.141 63.100 0.236 0.000 0.841 132 P CB 1.104 32.872 31.700 0.113 0.000 1.042 133 F N 0.539 120.529 119.950 0.067 0.000 2.183 133 F HA -0.154 4.375 4.527 0.004 0.000 0.515 133 F C -1.785 174.114 175.800 0.164 0.000 1.279 133 F CA -0.090 58.004 58.000 0.156 0.000 1.650 133 F CB -1.328 37.794 39.000 0.203 0.000 2.628 133 F HN 0.094 nan 8.300 nan 0.000 0.728 134 V N 6.243 126.008 119.914 -0.248 0.000 2.483 134 V HA 0.829 4.953 4.120 0.007 0.000 0.297 134 V C -0.366 175.593 176.094 -0.226 0.000 1.027 134 V CA -0.258 61.944 62.300 -0.164 0.000 0.855 134 V CB 1.836 33.660 31.823 0.001 0.000 0.995 134 V HN 0.922 nan 8.190 nan 0.000 0.424 135 V N 0.156 119.972 119.914 -0.164 0.000 2.925 135 V HA 0.707 4.831 4.120 0.007 0.000 0.311 135 V C -1.061 175.075 176.094 0.070 0.000 1.104 135 V CA -0.790 61.455 62.300 -0.091 0.000 0.954 135 V CB 2.364 34.050 31.823 -0.228 0.000 1.022 135 V HN 0.652 nan 8.190 nan 0.000 0.427 136 D N 2.426 122.877 120.400 0.085 0.000 2.277 136 D HA 0.499 5.143 4.640 0.007 0.000 0.249 136 D C -0.301 176.046 176.300 0.078 0.000 1.134 136 D CA 0.090 54.181 54.000 0.151 0.000 0.863 136 D CB 1.993 42.928 40.800 0.226 0.000 1.143 136 D HN 0.532 nan 8.370 nan 0.000 0.458 137 V N 3.185 123.128 119.914 0.048 0.000 2.350 137 V HA 0.273 4.397 4.120 0.007 0.000 0.276 137 V C 0.278 176.376 176.094 0.007 0.000 1.028 137 V CA -0.659 61.664 62.300 0.039 0.000 0.860 137 V CB 1.637 33.534 31.823 0.124 0.000 0.990 137 V HN 0.221 nan 8.190 nan 0.000 0.453 138 V N 6.846 126.768 119.914 0.012 0.000 2.444 138 V HA 0.519 4.643 4.120 0.007 0.000 0.294 138 V C -0.251 175.836 176.094 -0.012 0.000 1.022 138 V CA -0.404 61.912 62.300 0.027 0.000 0.850 138 V CB 1.887 33.733 31.823 0.038 0.000 0.992 138 V HN 0.695 nan 8.190 nan 0.000 0.426 139 I N 4.949 125.529 120.570 0.016 0.000 2.355 139 I HA 0.431 4.605 4.170 0.007 0.000 0.288 139 I C 0.188 176.288 176.117 -0.028 0.000 0.999 139 I CA -0.568 60.711 61.300 -0.034 0.000 1.163 139 I CB 1.309 39.314 38.000 0.007 0.000 1.316 139 I HN 0.649 nan 8.210 nan 0.000 0.454 140 N N 5.401 124.051 118.700 -0.082 0.000 2.714 140 N HA -0.238 4.506 4.740 0.007 0.000 0.252 140 N C -0.134 175.353 175.510 -0.039 0.000 1.014 140 N CA 1.237 54.232 53.050 -0.091 0.000 0.735 140 N CB -0.797 37.591 38.487 -0.165 0.000 0.924 140 N HN 0.817 nan 8.380 nan 0.000 0.540 141 D N -2.458 117.931 120.400 -0.019 0.000 2.748 141 D HA -0.195 4.449 4.640 0.007 0.000 0.189 141 D C -0.074 176.250 176.300 0.041 0.000 0.982 141 D CA 1.424 55.428 54.000 0.006 0.000 1.017 141 D CB -1.075 39.724 40.800 -0.002 0.000 1.076 141 D HN 0.666 nan 8.370 nan 0.000 0.446 142 I N 1.038 121.643 120.570 0.058 0.000 2.354 142 I HA 0.165 4.339 4.170 0.007 0.000 0.292 142 I C 0.799 177.010 176.117 0.157 0.000 0.989 142 I CA -0.925 60.438 61.300 0.105 0.000 1.188 142 I CB 1.393 39.453 38.000 0.101 0.000 1.342 142 I HN 0.017 nan 8.210 nan 0.000 0.457 143 H N 5.948 125.071 119.070 0.088 0.000 3.046 143 H HA -0.052 4.508 4.556 0.006 0.000 0.303 143 H C -0.463 174.964 175.328 0.164 0.000 1.002 143 H CA 0.827 56.939 56.048 0.107 0.000 1.460 143 H CB 0.792 30.590 29.762 0.061 0.000 1.493 143 H HN 0.714 nan 8.280 nan 0.000 0.559 144 F N 4.372 124.071 119.950 -0.418 0.000 2.343 144 F HA 0.139 4.669 4.527 0.006 0.000 0.286 144 F C 0.189 175.803 175.800 -0.311 0.000 1.057 144 F CA 0.701 58.561 58.000 -0.233 0.000 1.365 144 F CB 0.575 39.532 39.000 -0.072 0.000 1.114 144 F HN 0.762 nan 8.300 nan 0.000 0.545 145 E N -0.019 119.893 120.200 -0.480 0.000 2.390 145 E HA 0.254 4.608 4.350 0.007 0.000 0.280 145 E C -1.258 175.319 176.600 -0.037 0.000 0.992 145 E CA -1.048 55.202 56.400 -0.250 0.000 0.790 145 E CB 1.413 31.078 29.700 -0.060 0.000 1.248 145 E HN 0.101 nan 8.360 nan 0.000 0.447 146 R N 2.423 123.041 120.500 0.197 0.000 2.198 146 R HA 0.304 4.648 4.340 0.007 0.000 0.339 146 R C -1.366 175.093 176.300 0.265 0.000 1.020 146 R CA -0.493 55.772 56.100 0.275 0.000 0.864 146 R CB 0.433 30.908 30.300 0.292 0.000 1.105 146 R HN 0.531 nan 8.270 nan 0.000 0.463 147 F N 4.201 124.212 119.950 0.103 0.000 2.411 147 F HA 0.364 4.893 4.527 0.003 0.000 0.350 147 F C -0.254 175.559 175.800 0.022 0.000 1.114 147 F CA -0.338 57.712 58.000 0.082 0.000 1.135 147 F CB 0.681 39.746 39.000 0.109 0.000 1.120 147 F HN 0.398 nan 8.300 nan 0.000 0.495 148 R N 4.653 124.760 120.500 -0.655 0.000 2.513 148 R HA 0.711 5.055 4.340 0.007 0.000 0.301 148 R C -0.594 175.234 176.300 -0.786 0.000 0.968 148 R CA -0.325 55.415 56.100 -0.601 0.000 0.872 148 R CB 1.439 31.230 30.300 -0.848 0.000 1.177 148 R HN 0.973 nan 8.270 nan 0.000 0.444 149 G N 2.042 110.668 108.800 -0.291 0.000 2.367 149 G HA2 -0.059 3.905 3.960 0.007 0.000 0.272 149 G HA3 -0.059 3.905 3.960 0.007 0.000 0.272 149 G C -0.732 174.329 174.900 0.268 0.000 1.271 149 G CA -0.419 44.621 45.100 -0.101 0.000 0.893 149 G HN 0.479 nan 8.290 nan 0.000 0.485 150 D N 0.028 120.552 120.400 0.207 0.000 2.194 150 D HA 0.411 5.055 4.640 0.007 0.000 0.204 150 D C 1.284 177.477 176.300 -0.178 0.000 0.964 150 D CA 2.182 56.221 54.000 0.064 0.000 0.846 150 D CB 0.438 41.264 40.800 0.043 0.000 0.962 150 D HN 1.077 nan 8.370 nan 0.000 0.490 151 G N -1.291 107.460 108.800 -0.082 0.000 2.327 151 G HA2 0.416 4.380 3.960 0.007 0.000 0.291 151 G HA3 0.416 4.380 3.960 0.007 0.000 0.291 151 G C -1.984 172.741 174.900 -0.293 0.000 1.290 151 G CA -0.888 43.901 45.100 -0.518 0.000 0.857 151 G HN 0.044 nan 8.290 nan 0.000 0.520 152 L N -0.750 120.267 121.223 -0.343 0.000 2.371 152 L HA 0.749 5.093 4.340 0.007 0.000 0.262 152 L C -0.669 176.016 176.870 -0.308 0.000 1.006 152 L CA -0.911 53.719 54.840 -0.350 0.000 0.818 152 L CB 2.520 44.379 42.059 -0.333 0.000 1.354 152 L HN 0.799 nan 8.230 nan 0.000 0.415 153 C N 3.329 122.427 119.300 -0.336 0.000 2.431 153 C HA 0.766 5.230 4.460 0.007 0.000 0.321 153 C C -0.494 174.284 174.990 -0.353 0.000 1.202 153 C CA -0.564 58.231 59.018 -0.372 0.000 1.398 153 C CB 1.174 28.617 27.740 -0.495 0.000 2.047 153 C HN 0.797 nan 8.230 nan 0.000 0.465 154 M N 5.545 124.881 119.600 -0.440 0.000 2.167 154 M HA 0.576 5.060 4.480 0.007 0.000 0.333 154 M C -0.278 175.831 176.300 -0.319 0.000 1.030 154 M CA 0.395 55.397 55.300 -0.498 0.000 0.963 154 M CB 1.375 33.339 32.600 -1.060 0.000 1.589 154 M HN 0.765 nan 8.290 nan 0.000 0.431 155 S N 2.668 118.246 115.700 -0.204 0.000 2.532 155 S HA 0.837 5.311 4.470 0.007 0.000 0.301 155 S C -0.185 174.356 174.600 -0.099 0.000 1.083 155 S CA -0.421 57.704 58.200 -0.124 0.000 1.025 155 S CB 0.988 64.126 63.200 -0.103 0.000 1.056 155 S HN 0.861 nan 8.310 nan 0.000 0.494 156 T N 2.210 116.720 114.554 -0.072 0.000 2.754 156 T HA 0.418 4.772 4.350 0.007 0.000 0.286 156 T C -1.988 172.643 174.700 -0.115 0.000 0.997 156 T CA -1.248 60.806 62.100 -0.077 0.000 0.982 156 T CB 0.111 68.948 68.868 -0.052 0.000 1.027 156 T HN 0.377 nan 8.240 nan 0.000 0.529 157 P HA -0.102 nan 4.420 nan 0.000 0.215 157 P C 1.977 179.074 177.300 -0.338 0.000 1.157 157 P CA 1.603 64.534 63.100 -0.282 0.000 0.868 157 P CB -0.200 31.267 31.700 -0.389 0.000 0.788 158 S N -1.120 114.398 115.700 -0.303 0.000 2.447 158 S HA -0.022 4.452 4.470 0.007 0.000 0.233 158 S C 2.201 176.751 174.600 -0.084 0.000 1.006 158 S CA 1.148 59.237 58.200 -0.185 0.000 0.957 158 S CB -1.790 61.489 63.200 0.132 0.000 0.773 158 S HN 0.204 nan 8.310 nan 0.000 0.507 159 G N 1.784 110.565 108.800 -0.031 0.000 2.744 159 G HA2 -0.024 3.940 3.960 0.007 0.000 0.211 159 G HA3 -0.024 3.940 3.960 0.007 0.000 0.211 159 G C 1.468 176.326 174.900 -0.070 0.000 1.143 159 G CA 0.972 46.064 45.100 -0.014 0.000 0.788 159 G HN 0.703 nan 8.290 nan 0.000 0.534 160 T N -0.997 113.494 114.554 -0.106 0.000 3.007 160 T HA -0.143 4.211 4.350 0.007 0.000 0.270 160 T C 2.237 176.866 174.700 -0.118 0.000 1.107 160 T CA 1.837 63.882 62.100 -0.092 0.000 1.118 160 T CB -0.574 68.250 68.868 -0.074 0.000 0.889 160 T HN 0.292 nan 8.240 nan 0.000 0.506 161 T N -1.350 113.077 114.554 -0.211 0.000 3.129 161 T HA 0.643 4.997 4.350 0.007 0.000 0.251 161 T C 1.283 175.896 174.700 -0.145 0.000 1.117 161 T CA 0.100 62.025 62.100 -0.292 0.000 1.034 161 T CB -0.106 68.264 68.868 -0.830 0.000 0.968 161 T HN 0.578 nan 8.240 nan 0.000 0.526 162 A N 0.753 123.519 122.820 -0.090 0.000 3.711 162 A HA 0.531 4.855 4.320 0.007 0.000 0.185 162 A C 1.449 179.085 177.584 0.085 0.000 1.697 162 A CA -0.343 51.702 52.037 0.013 0.000 1.787 162 A CB -1.119 17.904 19.000 0.040 0.000 1.545 162 A HN 0.134 nan 8.150 nan 0.000 0.553 163 Y N 1.350 121.636 120.300 -0.023 0.000 2.102 163 Y HA -0.278 4.273 4.550 0.003 0.000 0.280 163 Y C 2.383 178.254 175.900 -0.047 0.000 1.178 163 Y CA 2.224 60.309 58.100 -0.025 0.000 1.146 163 Y CB -1.030 37.418 38.460 -0.019 0.000 0.968 163 Y HN 0.730 nan 8.280 nan 0.000 0.504 164 N N 0.275 119.033 118.700 0.096 0.000 2.091 164 N HA -0.269 4.475 4.740 0.007 0.000 0.193 164 N C 1.998 177.494 175.510 -0.022 0.000 1.021 164 N CA 2.113 55.147 53.050 -0.026 0.000 0.862 164 N CB -0.380 38.073 38.487 -0.057 0.000 1.018 164 N HN 0.403 nan 8.380 nan 0.000 0.429 165 K N -0.317 120.065 120.400 -0.029 0.000 2.025 165 K HA -0.021 4.303 4.320 0.007 0.000 0.207 165 K C 1.830 178.401 176.600 -0.049 0.000 1.049 165 K CA 1.542 57.777 56.287 -0.086 0.000 0.933 165 K CB -0.144 32.246 32.500 -0.184 0.000 0.714 165 K HN 0.117 nan 8.250 nan 0.000 0.438 166 S N 1.069 116.781 115.700 0.021 0.000 2.419 166 S HA -0.057 4.417 4.470 0.007 0.000 0.233 166 S C 1.563 176.201 174.600 0.063 0.000 1.016 166 S CA 0.945 59.175 58.200 0.050 0.000 0.974 166 S CB -0.104 63.156 63.200 0.100 0.000 0.786 166 S HN 0.290 nan 8.310 nan 0.000 0.492 167 L N 0.562 121.825 121.223 0.066 0.000 2.599 167 L HA 0.227 4.571 4.340 0.007 0.000 0.230 167 L C 1.601 178.468 176.870 -0.005 0.000 1.141 167 L CA 0.367 55.220 54.840 0.023 0.000 0.877 167 L CB -0.372 41.664 42.059 -0.038 0.000 1.009 167 L HN 0.487 nan 8.230 nan 0.000 0.447 168 G N -0.290 108.500 108.800 -0.018 0.000 2.144 168 G HA2 -0.198 3.766 3.960 0.007 0.000 0.218 168 G HA3 -0.198 3.766 3.960 0.007 0.000 0.218 168 G C 0.517 175.394 174.900 -0.038 0.000 0.988 168 G CA -0.275 44.809 45.100 -0.028 0.000 0.659 168 G HN 0.494 nan 8.290 nan 0.000 0.522 169 G N -0.100 108.672 108.800 -0.047 0.000 2.572 169 G HA2 0.705 4.669 3.960 0.007 0.000 0.261 169 G HA3 0.705 4.669 3.960 0.007 0.000 0.261 169 G C 0.609 175.479 174.900 -0.049 0.000 1.197 169 G CA 0.533 45.602 45.100 -0.052 0.000 0.870 169 G HN 1.550 nan 8.290 nan 0.000 0.548 170 A N -0.008 122.788 122.820 -0.039 0.000 2.371 170 A HA 0.545 4.869 4.320 0.007 0.000 0.257 170 A C 0.380 177.968 177.584 0.007 0.000 1.089 170 A CA -0.403 51.626 52.037 -0.014 0.000 0.794 170 A CB 0.219 19.214 19.000 -0.009 0.000 1.029 170 A HN 0.618 nan 8.150 nan 0.000 0.488 171 L N 2.065 123.329 121.223 0.068 0.000 2.290 171 L HA 0.445 4.789 4.340 0.007 0.000 0.284 171 L C 0.117 177.135 176.870 0.247 0.000 1.078 171 L CA 0.140 55.072 54.840 0.153 0.000 0.815 171 L CB 0.753 42.958 42.059 0.243 0.000 1.162 171 L HN 0.816 nan 8.230 nan 0.000 0.435 172 M N 3.426 123.086 119.600 0.099 0.000 2.253 172 M HA 0.305 4.789 4.480 0.007 0.000 0.314 172 M C -0.261 175.828 176.300 -0.352 0.000 1.019 172 M CA -0.566 54.729 55.300 -0.008 0.000 0.932 172 M CB 1.415 33.961 32.600 -0.090 0.000 1.606 172 M HN 0.504 nan 8.290 nan 0.000 0.430 173 H N 6.088 124.931 119.070 -0.379 0.000 3.034 173 H HA 0.107 4.668 4.556 0.007 0.000 0.324 173 H C -2.032 172.813 175.328 -0.804 0.000 1.015 173 H CA -0.300 55.239 56.048 -0.847 0.000 1.429 173 H CB 1.058 30.610 29.762 -0.349 0.000 1.429 173 H HN 0.477 nan 8.280 nan 0.000 0.585 174 P HA -0.067 nan 4.420 nan 0.000 0.242 174 P C 1.137 178.087 177.300 -0.584 0.000 1.197 174 P CA 0.648 63.072 63.100 -1.126 0.000 0.765 174 P CB 0.010 30.517 31.700 -1.990 0.000 0.936 175 S N -1.227 114.361 115.700 -0.187 0.000 2.522 175 S HA 0.027 4.501 4.470 0.007 0.000 0.227 175 S C 0.844 175.441 174.600 -0.004 0.000 0.986 175 S CA 0.049 58.273 58.200 0.040 0.000 0.929 175 S CB -0.965 62.352 63.200 0.195 0.000 0.769 175 S HN 0.064 nan 8.310 nan 0.000 0.529 176 I N 2.531 123.068 120.570 -0.054 0.000 2.352 176 I HA 0.183 4.357 4.170 0.007 0.000 0.290 176 I C -0.029 176.041 176.117 -0.077 0.000 1.036 176 I CA -0.189 61.078 61.300 -0.054 0.000 1.336 176 I CB 0.789 38.757 38.000 -0.053 0.000 1.407 176 I HN 0.166 nan 8.210 nan 0.000 0.497 177 E N 6.770 126.942 120.200 -0.047 0.000 1.865 177 E HA 0.524 4.878 4.350 0.007 0.000 0.269 177 E C -0.355 176.213 176.600 -0.053 0.000 1.177 177 E CA -0.282 56.090 56.400 -0.047 0.000 0.932 177 E CB 0.671 30.355 29.700 -0.028 0.000 1.066 177 E HN 0.713 nan 8.360 nan 0.000 0.405 178 A N 3.180 125.963 122.820 -0.062 0.000 2.599 178 A HA 0.744 5.068 4.320 0.007 0.000 0.290 178 A C -1.007 176.554 177.584 -0.039 0.000 1.101 178 A CA -0.973 51.036 52.037 -0.047 0.000 0.674 178 A CB 1.341 20.305 19.000 -0.061 0.000 1.277 178 A HN 0.505 nan 8.150 nan 0.000 0.419 179 M N -0.417 119.187 119.600 0.006 0.000 2.572 179 M HA 0.794 5.278 4.480 0.007 0.000 0.299 179 M C -0.917 175.413 176.300 0.050 0.000 1.205 179 M CA -0.520 54.780 55.300 -0.000 0.000 0.876 179 M CB 2.127 34.717 32.600 -0.016 0.000 1.728 179 M HN 0.682 nan 8.290 nan 0.000 0.458 180 Q N 2.179 121.971 119.800 -0.014 0.000 2.330 180 Q HA 0.627 4.971 4.340 0.007 0.000 0.269 180 Q C -2.191 173.782 176.000 -0.044 0.000 1.022 180 Q CA -0.877 54.914 55.803 -0.020 0.000 0.796 180 Q CB 2.487 31.184 28.738 -0.068 0.000 1.271 180 Q HN 0.853 nan 8.270 nan 0.000 0.450 181 L N 4.067 125.301 121.223 0.018 0.000 2.272 181 L HA 0.591 4.935 4.340 0.007 0.000 0.289 181 L C -0.849 175.978 176.870 -0.071 0.000 1.032 181 L CA 0.210 55.027 54.840 -0.038 0.000 0.810 181 L CB 1.584 43.695 42.059 0.087 0.000 1.205 181 L HN 0.764 nan 8.230 nan 0.000 0.422 182 T N 0.879 115.356 114.554 -0.129 0.000 2.908 182 T HA 0.640 4.994 4.350 0.007 0.000 0.290 182 T C -0.413 174.202 174.700 -0.142 0.000 1.034 182 T CA -0.945 61.089 62.100 -0.111 0.000 1.010 182 T CB 1.490 70.288 68.868 -0.118 0.000 1.068 182 T HN 0.616 nan 8.240 nan 0.000 0.481 183 E N 1.349 121.516 120.200 -0.055 0.000 2.242 183 E HA 0.480 4.834 4.350 0.007 0.000 0.275 183 E C -0.694 175.938 176.600 0.053 0.000 1.002 183 E CA -0.765 55.643 56.400 0.014 0.000 0.841 183 E CB 1.549 31.409 29.700 0.267 0.000 1.109 183 E HN 0.574 nan 8.360 nan 0.000 0.394 184 M N 1.554 121.230 119.600 0.126 0.000 2.114 184 M HA 0.387 4.871 4.480 0.007 0.000 0.332 184 M C -0.336 176.087 176.300 0.204 0.000 1.014 184 M CA -0.681 54.684 55.300 0.108 0.000 0.956 184 M CB 1.686 34.297 32.600 0.018 0.000 1.551 184 M HN 0.718 nan 8.290 nan 0.000 0.427 185 A N 2.300 125.197 122.820 0.128 0.000 2.203 185 A HA -0.111 4.213 4.320 0.007 0.000 0.279 185 A C 0.401 178.007 177.584 0.038 0.000 1.396 185 A CA 0.712 52.796 52.037 0.078 0.000 0.747 185 A CB -1.926 17.104 19.000 0.050 0.000 1.151 185 A HN 0.912 nan 8.150 nan 0.000 0.345 186 S N 0.592 116.307 115.700 0.025 0.000 2.565 186 S HA 0.665 5.139 4.470 0.007 0.000 0.274 186 S C 0.212 174.693 174.600 -0.197 0.000 1.309 186 S CA -0.599 57.456 58.200 -0.241 0.000 1.043 186 S CB 1.163 64.264 63.200 -0.165 0.000 0.939 186 S HN 0.679 nan 8.310 nan 0.000 0.504 187 I N 2.733 123.120 120.570 -0.305 0.000 2.471 187 I HA 0.182 4.356 4.170 0.007 0.000 0.286 187 I C -0.041 175.999 176.117 -0.129 0.000 1.079 187 I CA -0.121 61.055 61.300 -0.208 0.000 1.398 187 I CB 0.085 37.905 38.000 -0.299 0.000 1.403 187 I HN 0.672 nan 8.210 nan 0.000 0.530 188 N N 5.634 124.309 118.700 -0.042 0.000 2.491 188 N HA 0.384 5.128 4.740 0.007 0.000 0.274 188 N C -1.240 174.290 175.510 0.033 0.000 1.023 188 N CA -0.737 52.320 53.050 0.012 0.000 0.902 188 N CB 1.094 39.588 38.487 0.013 0.000 1.267 188 N HN 0.656 nan 8.380 nan 0.000 0.503 192 Y N 0.521 120.809 120.300 -0.021 0.000 2.274 192 Y HA 0.707 5.262 4.550 0.008 0.000 0.323 192 Y C -0.450 175.430 175.900 -0.033 0.000 1.171 192 Y CA -0.564 57.518 58.100 -0.030 0.000 1.163 192 Y CB 1.846 40.280 38.460 -0.044 0.000 1.183 192 Y HN 0.488 nan 8.280 nan 0.000 0.424 193 R N 2.457 123.054 120.500 0.161 0.000 2.522 193 R HA 0.620 4.964 4.340 0.007 0.000 0.283 193 R C -1.090 175.249 176.300 0.065 0.000 1.074 193 R CA -0.347 55.799 56.100 0.076 0.000 0.925 193 R CB 1.585 31.905 30.300 0.034 0.000 1.205 193 R HN 0.602 nan 8.270 nan 0.000 0.436 194 T N 0.440 115.034 114.554 0.066 0.000 2.888 194 T HA 0.319 4.673 4.350 0.007 0.000 0.288 194 T C 0.693 175.452 174.700 0.098 0.000 1.063 194 T CA -0.824 61.343 62.100 0.113 0.000 1.010 194 T CB 1.180 70.180 68.868 0.220 0.000 1.214 194 T HN 0.441 nan 8.240 nan 0.000 0.533 195 I N 0.923 121.590 120.570 0.162 0.000 2.439 195 I HA 0.242 4.416 4.170 0.007 0.000 0.251 195 I C 1.994 178.188 176.117 0.129 0.000 1.139 195 I CA 2.210 63.607 61.300 0.162 0.000 1.438 195 I CB -0.980 37.214 38.000 0.323 0.000 1.085 195 I HN 1.203 nan 8.210 nan 0.000 0.427 196 G N -0.666 108.220 108.800 0.144 0.000 3.329 196 G HA2 -0.324 3.640 3.960 0.007 0.000 0.220 196 G HA3 -0.324 3.640 3.960 0.007 0.000 0.220 196 G C 0.742 175.693 174.900 0.086 0.000 1.358 196 G CA 0.308 45.472 45.100 0.106 0.000 0.856 196 G HN 0.513 nan 8.290 nan 0.000 0.551 197 S N 3.905 119.647 115.700 0.071 0.000 2.572 197 S HA 0.489 4.963 4.470 0.007 0.000 0.279 197 S C -1.972 172.638 174.600 0.018 0.000 1.341 197 S CA -0.307 57.913 58.200 0.034 0.000 1.043 197 S CB 1.252 64.465 63.200 0.021 0.000 0.887 197 S HN 0.488 nan 8.310 nan 0.000 0.516 198 P HA 0.245 nan 4.420 nan 0.000 0.269 198 P C -1.003 176.240 177.300 -0.096 0.000 1.209 198 P CA -0.107 62.965 63.100 -0.047 0.000 0.776 198 P CB 0.315 31.981 31.700 -0.056 0.000 0.876 199 L N 1.853 122.990 121.223 -0.142 0.000 2.341 199 L HA 0.511 4.855 4.340 0.007 0.000 0.278 199 L C -0.493 176.115 176.870 -0.437 0.000 1.005 199 L CA -1.112 53.518 54.840 -0.351 0.000 0.818 199 L CB 2.042 43.818 42.059 -0.472 0.000 1.259 199 L HN 0.027 nan 8.230 nan 0.000 0.418 200 V N 3.330 122.936 119.914 -0.513 0.000 2.357 200 V HA 0.435 4.559 4.120 0.007 0.000 0.284 200 V C -0.490 175.291 176.094 -0.523 0.000 1.018 200 V CA -0.311 61.769 62.300 -0.367 0.000 0.841 200 V CB 1.285 32.986 31.823 -0.204 0.000 0.991 200 V HN 0.382 nan 8.190 nan 0.000 0.437 201 F N 6.935 126.796 119.950 -0.148 0.000 2.450 201 F HA 0.655 5.186 4.527 0.007 0.000 0.332 201 F C -1.864 173.811 175.800 -0.208 0.000 1.093 201 F CA -2.380 55.505 58.000 -0.192 0.000 1.003 201 F CB 1.841 40.779 39.000 -0.102 0.000 1.151 201 F HN 0.314 nan 8.300 nan 0.000 0.474 202 P HA 0.178 nan 4.420 nan 0.000 0.284 202 P C -0.982 176.297 177.300 -0.034 0.000 1.292 202 P CA -0.775 62.255 63.100 -0.117 0.000 0.800 202 P CB 0.897 32.484 31.700 -0.189 0.000 1.188 203 K N 0.036 120.413 120.400 -0.038 0.000 2.518 203 K HA -0.082 4.242 4.320 0.007 0.000 0.276 203 K C 0.496 177.094 176.600 -0.003 0.000 0.974 203 K CA 0.672 56.884 56.287 -0.125 0.000 0.986 203 K CB -0.293 32.063 32.500 -0.240 0.000 0.901 203 K HN 0.652 nan 8.250 nan 0.000 0.497 204 H N -0.998 118.137 119.070 0.109 0.000 3.882 204 H HA -0.199 4.361 4.556 0.007 0.000 0.165 204 H C -0.211 175.215 175.328 0.163 0.000 0.896 204 H CA 0.879 56.998 56.048 0.117 0.000 1.243 204 H CB -1.373 28.453 29.762 0.108 0.000 0.958 204 H HN 0.706 nan 8.280 nan 0.000 0.400 205 H N 0.447 119.568 119.070 0.084 0.000 2.610 205 H HA 0.407 4.967 4.556 0.006 0.000 0.336 205 H C 0.189 175.482 175.328 -0.059 0.000 1.087 205 H CA -0.195 55.878 56.048 0.042 0.000 1.405 205 H CB 1.576 31.410 29.762 0.120 0.000 1.460 205 H HN -0.141 nan 8.280 nan 0.000 0.538 206 V N 4.950 124.834 119.914 -0.049 0.000 2.409 206 V HA 0.136 4.260 4.120 0.007 0.000 0.291 206 V C -0.090 175.889 176.094 -0.192 0.000 1.020 206 V CA -0.695 61.543 62.300 -0.103 0.000 0.848 206 V CB 1.663 33.443 31.823 -0.073 0.000 0.990 206 V HN 0.426 nan 8.190 nan 0.000 0.430 207 V N 3.859 123.623 119.914 -0.250 0.000 2.398 207 V HA 0.586 4.710 4.120 0.007 0.000 0.286 207 V C 0.199 176.210 176.094 -0.137 0.000 1.026 207 V CA -0.182 61.952 62.300 -0.276 0.000 0.868 207 V CB 1.841 33.376 31.823 -0.481 0.000 0.982 207 V HN 0.863 nan 8.190 nan 0.000 0.443 208 S N 5.620 121.249 115.700 -0.118 0.000 2.482 208 S HA 0.771 5.245 4.470 0.007 0.000 0.303 208 S C -0.979 173.565 174.600 -0.093 0.000 1.091 208 S CA -0.629 57.498 58.200 -0.122 0.000 1.057 208 S CB 0.891 64.032 63.200 -0.098 0.000 1.031 208 S HN 0.565 nan 8.310 nan 0.000 0.485 209 L N 4.433 125.575 121.223 -0.136 0.000 2.313 209 L HA 0.572 4.916 4.340 0.007 0.000 0.283 209 L C -0.309 176.471 176.870 -0.150 0.000 1.013 209 L CA -0.572 54.193 54.840 -0.124 0.000 0.816 209 L CB 1.660 43.635 42.059 -0.141 0.000 1.236 209 L HN 0.634 nan 8.230 nan 0.000 0.419 210 Q N 3.808 123.560 119.800 -0.080 0.000 2.356 210 Q HA 0.478 4.822 4.340 0.007 0.000 0.270 210 Q C -2.568 173.443 176.000 0.017 0.000 1.058 210 Q CA -2.085 53.696 55.803 -0.037 0.000 0.802 210 Q CB 2.623 31.365 28.738 0.007 0.000 1.303 210 Q HN 0.314 nan 8.270 nan 0.000 0.444 211 P HA 0.019 nan 4.420 nan 0.000 0.274 211 P C -0.196 177.175 177.300 0.118 0.000 1.231 211 P CA -0.168 63.066 63.100 0.223 0.000 0.790 211 P CB 1.026 32.940 31.700 0.356 0.000 0.951 212 V N 1.049 121.019 119.914 0.094 0.000 2.743 212 V HA 0.057 4.181 4.120 0.007 0.000 0.237 212 V C 1.247 177.371 176.094 0.050 0.000 1.113 212 V CA 1.431 63.770 62.300 0.065 0.000 1.141 212 V CB -0.429 31.434 31.823 0.067 0.000 0.873 212 V HN 0.495 nan 8.190 nan 0.000 0.486 213 N N -0.620 118.103 118.700 0.039 0.000 3.251 213 N HA 0.107 4.851 4.740 0.007 0.000 0.227 213 N C 0.192 175.698 175.510 -0.007 0.000 1.084 213 N CA 0.061 53.123 53.050 0.019 0.000 1.167 213 N CB -0.257 38.240 38.487 0.017 0.000 1.548 213 N HN 0.332 nan 8.380 nan 0.000 0.592 214 D N 1.138 121.509 120.400 -0.048 0.000 2.493 214 D HA 0.238 4.882 4.640 0.007 0.000 0.240 214 D C 0.536 176.685 176.300 -0.252 0.000 1.142 214 D CA 0.501 54.417 54.000 -0.140 0.000 0.872 214 D CB 0.790 41.485 40.800 -0.174 0.000 1.173 214 D HN 0.312 nan 8.370 nan 0.000 0.467 215 K N 2.038 122.306 120.400 -0.219 0.000 2.358 215 K HA 0.161 4.485 4.320 0.007 0.000 0.200 215 K C -0.076 176.357 176.600 -0.279 0.000 1.030 215 K CA 0.047 56.245 56.287 -0.148 0.000 1.097 215 K CB -0.044 32.484 32.500 0.046 0.000 0.862 215 K HN 0.574 nan 8.250 nan 0.000 0.534 216 D N 0.338 120.467 120.400 -0.451 0.000 2.427 216 D HA 0.513 5.157 4.640 0.007 0.000 0.226 216 D C -0.895 175.189 176.300 -0.360 0.000 1.076 216 D CA -0.230 53.626 54.000 -0.241 0.000 0.849 216 D CB 0.489 41.230 40.800 -0.098 0.000 1.052 216 D HN 0.309 nan 8.370 nan 0.000 0.515 217 F N 0.525 120.585 119.950 0.183 0.000 2.538 217 F HA 0.352 4.885 4.527 0.010 0.000 0.325 217 F C 0.728 176.629 175.800 0.169 0.000 1.066 217 F CA -1.169 56.950 58.000 0.200 0.000 0.946 217 F CB 1.314 40.449 39.000 0.225 0.000 1.199 217 F HN -0.063 nan 8.300 nan 0.000 0.473 218 Q N 2.859 122.848 119.800 0.315 0.000 2.314 218 Q HA 0.419 4.763 4.340 0.007 0.000 0.257 218 Q C -0.694 175.426 176.000 0.199 0.000 0.975 218 Q CA 0.069 55.998 55.803 0.208 0.000 0.933 218 Q CB 1.544 30.352 28.738 0.117 0.000 1.195 218 Q HN 0.568 nan 8.270 nan 0.000 0.426 219 I N 2.033 122.725 120.570 0.204 0.000 2.362 219 I HA 0.181 4.355 4.170 0.007 0.000 0.289 219 I C 0.295 176.442 176.117 0.051 0.000 0.994 219 I CA -0.524 60.841 61.300 0.108 0.000 1.158 219 I CB 1.688 39.709 38.000 0.035 0.000 1.315 219 I HN 0.451 nan 8.210 nan 0.000 0.451 220 S N 5.994 121.707 115.700 0.022 0.000 2.565 220 S HA 0.754 5.228 4.470 0.007 0.000 0.290 220 S C -0.702 173.883 174.600 -0.026 0.000 1.150 220 S CA -0.601 57.597 58.200 -0.003 0.000 1.058 220 S CB 2.079 65.308 63.200 0.048 0.000 1.032 220 S HN 0.308 nan 8.310 nan 0.000 0.510 221 V N 3.699 123.569 119.914 -0.073 0.000 2.447 221 V HA 0.376 4.500 4.120 0.007 0.000 0.292 221 V C -0.175 175.926 176.094 0.011 0.000 1.021 221 V CA -0.378 61.913 62.300 -0.015 0.000 0.850 221 V CB 0.492 32.277 31.823 -0.063 0.000 1.005 221 V HN 1.142 nan 8.190 nan 0.000 0.426 222 D N 3.001 123.483 120.400 0.137 0.000 3.771 222 D HA -0.329 4.315 4.640 0.007 0.000 0.145 222 D C 1.259 177.668 176.300 0.183 0.000 0.892 222 D CA 2.570 56.705 54.000 0.225 0.000 1.080 222 D CB -0.383 40.678 40.800 0.434 0.000 0.498 222 D HN 1.054 nan 8.370 nan 0.000 0.499 223 H N -0.282 118.801 119.070 0.020 0.000 2.548 223 H HA 0.384 4.946 4.556 0.009 0.000 0.265 223 H C 0.610 175.918 175.328 -0.034 0.000 0.969 223 H CA -0.301 55.752 56.048 0.008 0.000 1.155 223 H CB 0.153 29.936 29.762 0.035 0.000 1.394 223 H HN 0.043 nan 8.280 nan 0.000 0.570 224 L N 1.614 122.596 121.223 -0.402 0.000 2.334 224 L HA 0.474 4.818 4.340 0.007 0.000 0.277 224 L C 0.151 176.918 176.870 -0.171 0.000 1.075 224 L CA -0.167 54.462 54.840 -0.352 0.000 0.804 224 L CB 1.425 43.208 42.059 -0.459 0.000 1.174 224 L HN 0.412 nan 8.230 nan 0.000 0.438 225 S N 3.854 119.486 115.700 -0.114 0.000 2.596 225 S HA 0.607 5.081 4.470 0.007 0.000 0.305 225 S C -0.923 173.659 174.600 -0.031 0.000 1.086 225 S CA -0.501 57.671 58.200 -0.046 0.000 0.909 225 S CB 0.138 63.334 63.200 -0.007 0.000 1.106 225 S HN 0.523 nan 8.310 nan 0.000 0.450 226 I N 3.218 123.777 120.570 -0.019 0.000 5.485 226 I HA -0.059 4.115 4.170 0.007 0.000 0.224 226 I C -0.764 175.392 176.117 0.064 0.000 1.813 226 I CA -0.246 61.047 61.300 -0.012 0.000 2.037 226 I CB -0.790 37.206 38.000 -0.007 0.000 3.349 226 I HN 0.631 nan 8.210 nan 0.000 0.169 227 L N 4.102 125.336 121.223 0.018 0.000 2.385 227 L HA 0.389 4.733 4.340 0.007 0.000 0.281 227 L C 0.231 177.122 176.870 0.035 0.000 1.106 227 L CA 0.363 55.247 54.840 0.072 0.000 0.856 227 L CB 0.221 42.307 42.059 0.045 0.000 1.186 227 L HN 0.194 nan 8.230 nan 0.000 0.453 228 H N 4.062 123.237 119.070 0.176 0.000 2.517 228 H HA 0.477 5.038 4.556 0.009 0.000 0.317 228 H C -0.568 174.907 175.328 0.246 0.000 1.080 228 H CA -0.248 55.952 56.048 0.253 0.000 1.301 228 H CB 0.956 30.908 29.762 0.318 0.000 1.425 228 H HN 0.543 nan 8.280 nan 0.000 0.471 229 R N 1.639 122.308 120.500 0.282 0.000 2.460 229 R HA 0.208 4.552 4.340 0.007 0.000 0.303 229 R C -0.759 175.691 176.300 0.249 0.000 0.968 229 R CA -0.548 55.659 56.100 0.179 0.000 0.889 229 R CB 0.660 30.991 30.300 0.052 0.000 1.123 229 R HN 0.829 nan 8.270 nan 0.000 0.455 230 D N 1.781 122.304 120.400 0.205 0.000 2.705 230 D HA -0.145 4.499 4.640 0.007 0.000 0.240 230 D C -1.341 175.173 176.300 0.357 0.000 1.137 230 D CA 0.585 54.717 54.000 0.219 0.000 0.677 230 D CB -0.342 40.545 40.800 0.145 0.000 1.049 230 D HN 0.144 nan 8.370 nan 0.000 0.427 231 V N 0.638 120.769 119.914 0.363 0.000 2.509 231 V HA 0.609 4.733 4.120 0.007 0.000 0.284 231 V C 1.573 177.789 176.094 0.204 0.000 1.047 231 V CA 0.810 63.288 62.300 0.297 0.000 0.952 231 V CB 1.173 33.212 31.823 0.361 0.000 0.988 231 V HN 0.449 nan 8.190 nan 0.000 0.469 232 Q N 3.045 122.889 119.800 0.073 0.000 2.396 232 Q HA 0.323 4.667 4.340 0.007 0.000 0.220 232 Q C 0.698 176.685 176.000 -0.021 0.000 0.900 232 Q CA 0.898 56.728 55.803 0.045 0.000 0.925 232 Q CB 0.618 29.374 28.738 0.029 0.000 1.065 232 Q HN 0.830 nan 8.270 nan 0.000 0.535 233 E N -1.329 118.808 120.200 -0.105 0.000 2.400 233 E HA 0.519 4.873 4.350 0.007 0.000 0.285 233 E C -1.921 174.517 176.600 -0.270 0.000 1.005 233 E CA -0.503 55.796 56.400 -0.168 0.000 0.816 233 E CB 1.621 31.241 29.700 -0.134 0.000 1.220 233 E HN 0.346 nan 8.360 nan 0.000 0.426 234 I N 3.290 123.663 120.570 -0.328 0.000 2.389 234 I HA 0.464 4.638 4.170 0.007 0.000 0.288 234 I C -0.206 175.609 176.117 -0.503 0.000 0.999 234 I CA -0.534 60.497 61.300 -0.448 0.000 1.129 234 I CB 1.583 39.282 38.000 -0.502 0.000 1.288 234 I HN 0.197 nan 8.210 nan 0.000 0.444 235 R N 5.309 125.500 120.500 -0.514 0.000 2.445 235 R HA 0.572 4.916 4.340 0.007 0.000 0.308 235 R C -1.633 174.353 176.300 -0.523 0.000 0.961 235 R CA -0.942 54.906 56.100 -0.421 0.000 0.862 235 R CB 1.975 32.133 30.300 -0.237 0.000 1.144 235 R HN 0.392 nan 8.270 nan 0.000 0.447 236 Y N 1.397 121.612 120.300 -0.141 0.000 2.393 236 Y HA 0.302 4.854 4.550 0.004 0.000 0.341 236 Y C 0.325 176.141 175.900 -0.140 0.000 0.988 236 Y CA -0.796 57.222 58.100 -0.136 0.000 1.078 236 Y CB 1.831 40.187 38.460 -0.173 0.000 1.203 236 Y HN 0.588 nan 8.280 nan 0.000 0.453 237 E N -0.275 119.970 120.200 0.077 0.000 2.423 237 E HA 0.553 4.907 4.350 0.007 0.000 0.280 237 E C -1.915 174.692 176.600 0.011 0.000 1.030 237 E CA -1.127 55.281 56.400 0.012 0.000 0.812 237 E CB 1.641 31.336 29.700 -0.009 0.000 1.313 237 E HN 0.238 nan 8.360 nan 0.000 0.456 238 V N 1.710 121.610 119.914 -0.022 0.000 2.585 238 V HA 0.071 4.195 4.120 0.007 0.000 0.296 238 V C 0.643 176.714 176.094 -0.039 0.000 1.035 238 V CA 0.077 62.356 62.300 -0.034 0.000 1.084 238 V CB 1.022 32.808 31.823 -0.062 0.000 0.953 238 V HN 0.701 nan 8.190 nan 0.000 0.483 239 S N 3.860 119.554 115.700 -0.009 0.000 2.579 239 S HA 0.343 4.817 4.470 0.007 0.000 0.275 239 S C 1.340 175.933 174.600 -0.013 0.000 1.345 239 S CA -0.026 58.176 58.200 0.002 0.000 1.031 239 S CB 1.226 64.446 63.200 0.033 0.000 0.892 239 S HN 0.991 nan 8.310 nan 0.000 0.529 240 A N 4.106 126.924 122.820 -0.003 0.000 2.119 240 A HA 0.121 4.445 4.320 0.007 0.000 0.217 240 A C 0.753 178.353 177.584 0.028 0.000 1.153 240 A CA 0.820 52.863 52.037 0.010 0.000 0.692 240 A CB -0.127 18.888 19.000 0.024 0.000 0.799 240 A HN 0.645 nan 8.150 nan 0.000 0.458 241 K N 0.995 121.412 120.400 0.029 0.000 2.118 241 K HA 0.530 4.854 4.320 0.007 0.000 0.267 241 K C -0.520 176.088 176.600 0.014 0.000 0.991 241 K CA -0.090 56.217 56.287 0.034 0.000 0.916 241 K CB 1.123 33.647 32.500 0.040 0.000 1.041 241 K HN 0.247 nan 8.250 nan 0.000 0.455 242 K N 1.313 121.691 120.400 -0.036 0.000 2.385 242 K HA 0.453 4.777 4.320 0.007 0.000 0.248 242 K C -0.354 176.046 176.600 -0.334 0.000 0.955 242 K CA -0.884 55.330 56.287 -0.121 0.000 0.816 242 K CB 2.558 35.009 32.500 -0.081 0.000 1.250 242 K HN 0.511 nan 8.250 nan 0.000 0.434 243 I N 2.560 122.967 120.570 -0.272 0.000 2.396 243 I HA 0.167 4.341 4.170 0.007 0.000 0.292 243 I C -0.624 175.168 176.117 -0.542 0.000 0.999 243 I CA -0.479 60.595 61.300 -0.377 0.000 1.310 243 I CB 0.508 38.279 38.000 -0.381 0.000 1.404 243 I HN 0.526 nan 8.210 nan 0.000 0.496 244 H N 7.466 126.474 119.070 -0.103 0.000 2.476 244 H HA 0.348 4.909 4.556 0.007 0.000 0.328 244 H C -1.154 174.082 175.328 -0.153 0.000 1.073 244 H CA -0.302 55.709 56.048 -0.060 0.000 1.229 244 H CB 1.072 30.857 29.762 0.038 0.000 1.432 244 H HN 0.406 nan 8.280 nan 0.000 0.477 245 F N 0.687 120.768 119.950 0.219 0.000 2.458 245 F HA 0.505 5.035 4.527 0.006 0.000 0.330 245 F C 0.742 176.642 175.800 0.166 0.000 1.082 245 F CA -0.975 57.150 58.000 0.208 0.000 0.995 245 F CB 1.246 40.290 39.000 0.073 0.000 1.170 245 F HN 0.521 nan 8.300 nan 0.000 0.478 246 A N 2.986 125.999 122.820 0.322 0.000 2.331 246 A HA 0.816 5.140 4.320 0.007 0.000 0.283 246 A C -0.327 177.330 177.584 0.122 0.000 1.142 246 A CA -0.503 51.565 52.037 0.051 0.000 0.812 246 A CB 0.361 19.178 19.000 -0.304 0.000 1.074 246 A HN 0.914 nan 8.150 nan 0.000 0.497 247 R N 0.831 121.294 120.500 -0.061 0.000 2.629 247 R HA 0.826 5.170 4.340 0.007 0.000 0.266 247 R C -0.744 175.579 176.300 0.040 0.000 1.051 247 R CA -0.584 55.632 56.100 0.193 0.000 0.895 247 R CB 0.781 31.264 30.300 0.306 0.000 1.246 247 R HN 0.749 nan 8.270 nan 0.000 0.459 248 F N -1.749 118.375 119.950 0.290 0.000 1.944 248 F HA 0.013 4.544 4.527 0.006 0.000 0.350 248 F C 0.065 176.056 175.800 0.318 0.000 1.307 248 F CA 0.038 58.240 58.000 0.337 0.000 1.094 248 F CB -0.699 38.598 39.000 0.495 0.000 2.239 248 F HN 0.892 nan 8.300 nan 0.000 0.108 249 R N 0.625 121.450 120.500 0.542 0.000 2.764 249 R HA 0.718 5.062 4.340 0.007 0.000 0.270 249 R C -0.889 175.531 176.300 0.199 0.000 1.014 249 R CA 0.071 56.340 56.100 0.281 0.000 0.904 249 R CB 1.149 31.550 30.300 0.170 0.000 1.236 249 R HN 0.396 nan 8.270 nan 0.000 0.466 250 S N 1.010 116.790 115.700 0.133 0.000 2.443 250 S HA 0.512 4.986 4.470 0.007 0.000 0.284 250 S C -1.047 173.645 174.600 0.152 0.000 1.206 250 S CA -0.149 58.133 58.200 0.137 0.000 1.074 250 S CB -0.384 62.882 63.200 0.110 0.000 0.963 250 S HN 0.633 nan 8.310 nan 0.000 0.501 251 F N 7.911 127.841 119.950 -0.034 0.000 2.686 251 F HA 0.466 4.997 4.527 0.007 0.000 0.365 251 F C -2.573 173.207 175.800 -0.033 0.000 1.196 251 F CA -2.825 55.121 58.000 -0.090 0.000 1.198 251 F CB 0.605 39.480 39.000 -0.209 0.000 1.454 251 F HN 0.381 nan 8.300 nan 0.000 0.539 252 P HA -0.000 nan 4.420 nan 0.000 0.265 252 P C 1.136 178.414 177.300 -0.037 0.000 1.193 252 P CA 0.136 63.307 63.100 0.119 0.000 0.765 252 P CB 0.485 32.302 31.700 0.195 0.000 0.823 253 F N 2.186 121.995 119.950 -0.235 0.000 2.085 253 F HA -0.234 4.297 4.527 0.006 0.000 0.299 253 F C 1.570 177.195 175.800 -0.293 0.000 1.096 253 F CA 1.663 59.409 58.000 -0.424 0.000 1.227 253 F CB -0.627 37.895 39.000 -0.796 0.000 0.983 253 F HN 0.404 nan 8.300 nan 0.000 0.482 254 W N 0.067 121.419 121.300 0.086 0.000 2.425 254 W HA -0.044 4.620 4.660 0.007 0.000 0.277 254 W C 2.579 179.072 176.519 -0.043 0.000 1.231 254 W CA 0.514 57.861 57.345 0.004 0.000 1.248 254 W CB -0.366 29.167 29.460 0.121 0.000 1.117 254 W HN -0.189 nan 8.180 nan 0.000 0.568 255 R N 0.546 121.130 120.500 0.141 0.000 2.075 255 R HA -0.067 4.277 4.340 0.007 0.000 0.232 255 R C 2.136 178.409 176.300 -0.045 0.000 1.126 255 R CA 1.130 57.295 56.100 0.108 0.000 0.963 255 R CB -0.466 29.965 30.300 0.217 0.000 0.858 255 R HN 0.247 nan 8.270 nan 0.000 0.435 256 R N 0.181 120.422 120.500 -0.433 0.000 2.096 256 R HA -0.084 4.260 4.340 0.007 0.000 0.235 256 R C 2.314 178.238 176.300 -0.627 0.000 1.127 256 R CA 1.225 56.853 56.100 -0.786 0.000 0.968 256 R CB -0.392 29.233 30.300 -1.124 0.000 0.861 256 R HN 0.064 nan 8.270 nan 0.000 0.440 257 V N 0.620 120.371 119.914 -0.272 0.000 2.261 257 V HA -0.282 3.842 4.120 0.007 0.000 0.246 257 V C 2.492 178.684 176.094 0.163 0.000 1.047 257 V CA 1.942 64.316 62.300 0.122 0.000 1.015 257 V CB -0.832 31.088 31.823 0.162 0.000 0.642 257 V HN 0.453 nan 8.190 nan 0.000 0.446 258 H N 0.374 119.475 119.070 0.052 0.000 2.319 258 H HA -0.200 4.361 4.556 0.007 0.000 0.299 258 H C 2.042 177.351 175.328 -0.031 0.000 1.092 258 H CA 2.212 58.289 56.048 0.047 0.000 1.302 258 H CB -0.125 29.666 29.762 0.049 0.000 1.373 258 H HN 0.398 nan 8.280 nan 0.000 0.497 259 D N -0.284 120.104 120.400 -0.020 0.000 2.219 259 D HA -0.074 4.570 4.640 0.007 0.000 0.205 259 D C 2.282 178.401 176.300 -0.302 0.000 0.970 259 D CA 0.906 54.835 54.000 -0.119 0.000 0.851 259 D CB -0.055 40.730 40.800 -0.024 0.000 0.943 259 D HN 0.279 nan 8.370 nan 0.000 0.488 260 S N -0.985 114.444 115.700 -0.453 0.000 2.421 260 S HA 0.087 4.561 4.470 0.007 0.000 0.224 260 S C 1.412 175.630 174.600 -0.638 0.000 1.035 260 S CA 0.346 58.136 58.200 -0.684 0.000 0.953 260 S CB 0.132 62.681 63.200 -1.086 0.000 0.810 260 S HN 0.240 nan 8.310 nan 0.000 0.497 261 F N -0.352 119.542 119.950 -0.094 0.000 2.740 261 F HA 0.367 4.897 4.527 0.006 0.000 0.304 261 F C 1.578 177.307 175.800 -0.118 0.000 1.098 261 F CA -0.170 57.789 58.000 -0.068 0.000 1.258 261 F CB 0.278 39.271 39.000 -0.012 0.000 1.061 261 F HN 0.098 nan 8.300 nan 0.000 0.598 262 I N 0.406 120.929 120.570 -0.079 0.000 2.726 262 I HA 0.226 4.400 4.170 0.007 0.000 0.243 262 I C 1.033 176.993 176.117 -0.261 0.000 1.082 262 I CA 1.211 62.396 61.300 -0.192 0.000 1.447 262 I CB -0.958 36.858 38.000 -0.307 0.000 1.250 262 I HN 0.059 nan 8.210 nan 0.000 0.453 263 E N 0.000 119.930 120.200 -0.450 0.000 2.725 263 E HA 0.000 4.354 4.350 0.007 0.000 0.291 263 E CA 0.000 56.248 56.400 -0.254 0.000 0.976 263 E CB 0.000 29.610 29.700 -0.149 0.000 0.812 263 E HN 0.000 nan 8.360 nan 0.000 0.440