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 3izs_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSRPQVTVHS LTGEATANAL PLPAVFSAPI RPDIVHTVFT SVNKNKRQAY DATA SEQUENCE AVSEKAGHQT SAESWGTGRA VARIPRVGGG GTGRSGQGAF GNMCRGGRMF DATA SEQUENCE APTKTWRKWN VKVNHNEKRY ATASAIAATA VASLVLARGH RVEKIPEIPL DATA SEQUENCE VVSTDLESIQ KTKEAVAALK AVGAHSDLLK VLKSKKLRAG KGKYRNRRWT DATA SEQUENCE QRRGPLVVYA EDNGIVKALR NVPGVETANV ASLNLLQLAP GAHLGRFVIW DATA SEQUENCE TEAAFTKLDQ VXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXIQSAIR DATA SEQUENCE PAGQATQKRT HVLKKNPLKN KQVLLRLNPY AKVFAAEKLG SKKAEKTGTK DATA SEQUENCE PAAVFTETLK HD 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 S N -0.438 115.265 115.700 0.005 0.000 2.569 2 S HA 0.888 5.358 4.470 0.000 0.000 0.280 2 S C -1.780 172.815 174.600 -0.008 0.000 1.111 2 S CA -0.749 57.461 58.200 0.016 0.000 0.887 2 S CB 1.598 64.804 63.200 0.009 0.000 1.095 2 S HN 0.538 nan 8.310 nan 0.000 0.476 3 R N 2.414 122.902 120.500 -0.020 0.000 2.561 3 R HA 0.498 4.838 4.340 0.000 0.000 0.297 3 R C -2.802 173.422 176.300 -0.126 0.000 0.969 3 R CA -2.104 53.944 56.100 -0.087 0.000 0.879 3 R CB 2.069 32.288 30.300 -0.136 0.000 1.178 3 R HN 0.479 nan 8.270 nan 0.000 0.445 4 P HA 0.003 nan 4.420 nan 0.000 0.281 4 P C -1.038 176.179 177.300 -0.138 0.000 1.252 4 P CA -0.372 62.672 63.100 -0.094 0.000 0.778 4 P CB 1.138 32.802 31.700 -0.061 0.000 0.895 5 Q N 2.891 122.610 119.800 -0.136 0.000 2.327 5 Q HA 0.275 4.615 4.340 0.000 0.000 0.254 5 Q C -1.538 174.417 176.000 -0.075 0.000 0.952 5 Q CA -0.174 55.550 55.803 -0.132 0.000 0.884 5 Q CB 1.210 29.875 28.738 -0.121 0.000 1.224 5 Q HN 0.287 nan 8.270 nan 0.000 0.422 6 V N 2.728 122.607 119.914 -0.059 0.000 2.823 6 V HA 0.390 4.510 4.120 0.000 0.000 0.312 6 V C -0.695 175.390 176.094 -0.015 0.000 1.072 6 V CA -0.478 61.803 62.300 -0.032 0.000 0.937 6 V CB 2.399 34.207 31.823 -0.025 0.000 1.013 6 V HN 0.946 nan 8.190 nan 0.000 0.430 7 T N 3.888 118.439 114.554 -0.006 0.000 2.749 7 T HA 0.398 4.748 4.350 0.000 0.000 0.287 7 T C 0.811 175.515 174.700 0.007 0.000 0.970 7 T CA 0.043 62.145 62.100 0.004 0.000 0.980 7 T CB 1.141 70.013 68.868 0.006 0.000 0.924 7 T HN 0.670 nan 8.240 nan 0.000 0.456 8 V N 2.507 122.429 119.914 0.013 0.000 2.331 8 V HA 0.322 4.442 4.120 0.000 0.000 0.242 8 V C 1.333 177.433 176.094 0.010 0.000 1.034 8 V CA 1.433 63.742 62.300 0.016 0.000 1.027 8 V CB -1.639 30.200 31.823 0.027 0.000 0.667 8 V HN 1.038 nan 8.190 nan 0.000 0.457 9 H N -1.811 117.265 119.070 0.010 0.000 2.834 9 H HA 0.928 5.484 4.556 0.000 0.000 0.369 9 H C 0.337 175.669 175.328 0.007 0.000 1.174 9 H CA -0.337 55.714 56.048 0.006 0.000 1.165 9 H CB 0.990 nan 29.762 nan 0.000 1.820 9 H HN 0.819 nan 8.280 nan 0.000 0.558 10 S N -1.203 114.500 115.700 0.004 0.000 2.694 10 S HA 0.994 5.464 4.470 0.000 0.000 0.278 10 S C 0.737 175.341 174.600 0.007 0.000 1.152 10 S CA 0.322 58.525 58.200 0.005 0.000 1.010 10 S CB 0.016 nan 63.200 nan 0.000 1.104 10 S HN 2.627 nan 8.310 nan 0.000 0.547 11 L N -0.790 120.438 121.223 0.007 0.000 5.407 11 L HA 0.603 4.943 4.340 0.000 0.000 0.235 11 L C -0.029 176.846 176.870 0.009 0.000 1.189 11 L CA 0.468 55.313 54.840 0.007 0.000 1.078 11 L CB -1.229 nan 42.059 nan 0.000 1.613 11 L HN 2.360 nan 8.230 nan 0.000 0.481 12 T N -1.213 113.345 114.554 0.007 0.000 2.587 12 T HA 0.880 5.230 4.350 0.000 0.000 0.217 12 T C 1.441 176.144 174.700 0.005 0.000 1.178 12 T CA 1.415 63.520 62.100 0.008 0.000 1.203 12 T CB -0.544 nan 68.868 nan 0.000 2.033 12 T HN 1.956 nan 8.240 nan 0.000 0.424 13 G N -0.687 108.115 108.800 0.004 0.000 2.763 13 G HA2 0.457 4.417 3.960 0.000 0.000 0.205 13 G HA3 0.457 4.417 3.960 0.000 0.000 0.205 13 G C 1.253 176.156 174.900 0.004 0.000 1.137 13 G CA 2.163 47.265 45.100 0.004 0.000 0.839 13 G HN 2.078 nan 8.290 nan 0.000 0.596 14 E N -1.462 118.740 120.200 0.004 0.000 3.799 14 E HA 0.088 4.438 4.350 0.000 0.000 0.320 14 E C 1.210 177.812 176.600 0.003 0.000 0.760 14 E CA 1.502 57.904 56.400 0.004 0.000 1.153 14 E CB -2.419 nan 29.700 nan 0.000 1.589 14 E HN 2.544 nan 8.360 nan 0.000 0.448 15 A N -3.048 119.774 122.820 0.002 0.000 1.638 15 A HA 0.482 4.803 4.320 0.000 0.000 0.352 15 A C 1.004 178.589 177.584 0.001 0.000 0.754 15 A CA 2.354 54.392 52.037 0.001 0.000 0.472 15 A CB -1.977 nan 19.000 nan 0.000 2.090 15 A HN 2.605 nan 8.150 nan 0.000 0.281 16 T N 0.014 114.568 114.554 0.001 0.000 2.604 16 T HA 1.267 5.617 4.350 0.000 0.000 0.267 16 T C 0.312 175.011 174.700 -0.002 0.000 0.923 16 T CA 0.534 62.634 62.100 0.001 0.000 1.077 16 T CB 0.766 nan 68.868 nan 0.000 1.392 16 T HN 2.924 nan 8.240 nan 0.000 0.531 17 A N -0.229 122.589 122.820 -0.004 0.000 2.429 17 A HA 0.719 5.039 4.320 0.000 0.000 0.295 17 A C -1.637 175.941 177.584 -0.010 0.000 1.032 17 A CA 0.149 52.182 52.037 -0.008 0.000 0.572 17 A CB 0.242 nan 19.000 nan 0.000 1.487 17 A HN 1.433 nan 8.150 nan 0.000 0.632 18 N N -1.361 117.329 118.700 -0.016 0.000 5.360 18 N HA 0.500 5.240 4.740 0.000 0.000 0.154 18 N C -1.390 174.103 175.510 -0.027 0.000 1.009 18 N CA 0.302 53.341 53.050 -0.018 0.000 1.167 18 N CB 1.362 39.836 38.487 -0.021 0.000 1.517 18 N HN 1.987 nan 8.380 nan 0.000 0.911 19 A N 2.382 125.191 122.820 -0.020 0.000 2.422 19 A HA 0.821 5.141 4.320 0.000 0.000 0.302 19 A C -1.707 175.874 177.584 -0.005 0.000 1.041 19 A CA -0.459 51.563 52.037 -0.025 0.000 0.708 19 A CB 1.691 20.681 19.000 -0.017 0.000 1.257 19 A HN 0.475 nan 8.150 nan 0.000 0.414 20 L N 2.536 123.764 121.223 0.009 0.000 2.393 20 L HA 0.787 5.127 4.340 0.000 0.000 0.260 20 L C -2.552 174.388 176.870 0.116 0.000 1.002 20 L CA -1.793 53.085 54.840 0.063 0.000 0.818 20 L CB 2.575 44.696 42.059 0.102 0.000 1.369 20 L HN 0.464 nan 8.230 nan 0.000 0.412 21 P HA 0.208 nan 4.420 nan 0.000 0.274 21 P C -1.086 176.291 177.300 0.128 0.000 1.231 21 P CA -0.359 62.794 63.100 0.088 0.000 0.790 21 P CB 0.707 32.426 31.700 0.032 0.000 0.951 22 L N 4.393 125.655 121.223 0.066 0.000 2.331 22 L HA 0.430 4.770 4.340 0.000 0.000 0.278 22 L C -2.359 174.476 176.870 -0.057 0.000 1.106 22 L CA -1.890 52.962 54.840 0.020 0.000 0.824 22 L CB -0.111 41.947 42.059 -0.001 0.000 1.142 22 L HN 0.225 nan 8.230 nan 0.000 0.443 23 P HA 0.169 nan 4.420 nan 0.000 0.272 23 P C -0.056 177.235 177.300 -0.015 0.000 1.223 23 P CA 0.011 63.032 63.100 -0.131 0.000 0.784 23 P CB 0.957 32.490 31.700 -0.279 0.000 0.923 24 A N 2.575 125.349 122.820 -0.077 0.000 1.978 24 A HA -0.175 4.146 4.320 0.000 0.000 0.220 24 A C 2.000 179.528 177.584 -0.094 0.000 1.170 24 A CA 2.136 54.133 52.037 -0.067 0.000 0.636 24 A CB -1.714 17.238 19.000 -0.081 0.000 0.810 24 A HN 0.522 nan 8.150 nan 0.000 0.448 25 V N -2.359 117.434 119.914 -0.202 0.000 2.594 25 V HA -0.224 3.896 4.120 0.000 0.000 0.253 25 V C 2.084 178.006 176.094 -0.287 0.000 1.069 25 V CA 2.184 64.306 62.300 -0.296 0.000 1.082 25 V CB -1.069 30.495 31.823 -0.432 0.000 0.680 25 V HN 0.437 nan 8.190 nan 0.000 0.469 26 F N 2.370 122.229 119.950 -0.151 0.000 2.269 26 F HA -0.070 4.457 4.527 0.000 0.000 0.301 26 F C 2.708 178.474 175.800 -0.057 0.000 1.082 26 F CA 1.629 59.573 58.000 -0.093 0.000 1.360 26 F CB -0.504 38.449 39.000 -0.080 0.000 1.041 26 F HN 0.415 nan 8.300 nan 0.000 0.512 27 S N -0.333 115.419 115.700 0.086 0.000 2.607 27 S HA 0.313 4.783 4.470 0.000 0.000 0.224 27 S C 0.985 175.599 174.600 0.022 0.000 0.969 27 S CA -0.085 58.148 58.200 0.054 0.000 0.927 27 S CB -0.844 62.372 63.200 0.027 0.000 0.772 27 S HN 0.169 nan 8.310 nan 0.000 0.533 28 A N 3.492 126.306 122.820 -0.011 0.000 2.406 28 A HA 0.564 4.884 4.320 0.000 0.000 0.243 28 A C -1.117 176.480 177.584 0.022 0.000 1.082 28 A CA -1.343 50.672 52.037 -0.037 0.000 0.786 28 A CB -0.076 18.857 19.000 -0.112 0.000 1.029 28 A HN 0.382 nan 8.150 nan 0.000 0.495 29 P HA 0.381 nan 4.420 nan 0.000 0.333 29 P C -0.721 176.632 177.300 0.088 0.000 1.343 29 P CA -0.032 63.120 63.100 0.087 0.000 0.761 29 P CB 0.525 32.311 31.700 0.142 0.000 1.701 30 I N -1.238 119.381 120.570 0.081 0.000 2.548 30 I HA 0.321 4.491 4.170 0.000 0.000 0.287 30 I C -0.541 175.612 176.117 0.060 0.000 1.103 30 I CA -0.522 60.824 61.300 0.076 0.000 1.049 30 I CB 1.426 39.467 38.000 0.068 0.000 1.232 30 I HN 0.139 nan 8.210 nan 0.000 0.429 31 R N 7.987 128.520 120.500 0.055 0.000 2.320 31 R HA 0.420 4.760 4.340 0.000 0.000 0.319 31 R C -1.921 174.393 176.300 0.023 0.000 0.969 31 R CA -1.405 54.707 56.100 0.019 0.000 0.857 31 R CB 1.081 31.365 30.300 -0.027 0.000 1.160 31 R HN 0.348 nan 8.270 nan 0.000 0.491 32 P HA -0.126 nan 4.420 nan 0.000 0.219 32 P C -0.199 177.125 177.300 0.040 0.000 1.150 32 P CA 1.186 64.298 63.100 0.021 0.000 0.814 32 P CB 0.378 32.086 31.700 0.013 0.000 0.787 33 D N -0.093 120.326 120.400 0.031 0.000 2.097 33 D HA -0.112 4.528 4.640 0.000 0.000 0.197 33 D C 2.062 178.396 176.300 0.058 0.000 0.984 33 D CA 0.561 54.587 54.000 0.042 0.000 0.826 33 D CB -0.906 39.901 40.800 0.011 0.000 0.973 33 D HN 0.126 nan 8.370 nan 0.000 0.460 34 I N 1.319 121.899 120.570 0.018 0.000 2.252 34 I HA -0.223 3.947 4.170 0.000 0.000 0.245 34 I C 2.145 178.293 176.117 0.052 0.000 1.102 34 I CA 0.888 62.193 61.300 0.008 0.000 1.385 34 I CB 0.032 37.998 38.000 -0.058 0.000 1.064 34 I HN 0.033 nan 8.210 nan 0.000 0.414 35 V N -1.456 118.489 119.914 0.052 0.000 2.407 35 V HA -0.280 3.840 4.120 0.000 0.000 0.248 35 V C 2.542 178.694 176.094 0.097 0.000 1.055 35 V CA 1.832 64.165 62.300 0.055 0.000 1.049 35 V CB -1.410 30.420 31.823 0.012 0.000 0.662 35 V HN 0.447 nan 8.190 nan 0.000 0.455 36 H N 0.204 119.302 119.070 0.047 0.000 2.389 36 H HA -0.089 4.467 4.556 0.000 0.000 0.299 36 H C 2.601 178.015 175.328 0.143 0.000 1.081 36 H CA 2.194 58.290 56.048 0.079 0.000 1.345 36 H CB -0.227 29.537 29.762 0.003 0.000 1.393 36 H HN 0.541 nan 8.280 nan 0.000 0.520 37 T N 0.435 115.111 114.554 0.203 0.000 2.777 37 T HA -0.091 4.259 4.350 0.000 0.000 0.266 37 T C 2.225 177.000 174.700 0.124 0.000 1.040 37 T CA 1.614 63.792 62.100 0.131 0.000 1.141 37 T CB -0.473 68.435 68.868 0.067 0.000 0.868 37 T HN 0.290 nan 8.240 nan 0.000 0.444 38 V N -0.578 119.408 119.914 0.121 0.000 2.667 38 V HA 0.076 4.196 4.120 0.000 0.000 0.252 38 V C 2.059 178.225 176.094 0.120 0.000 1.065 38 V CA 1.518 63.877 62.300 0.097 0.000 1.083 38 V CB -1.291 30.576 31.823 0.073 0.000 0.692 38 V HN 0.489 nan 8.190 nan 0.000 0.468 39 F N 2.160 122.140 119.950 0.050 0.000 2.134 39 F HA -0.084 4.444 4.527 0.000 0.000 0.299 39 F C 2.635 178.485 175.800 0.083 0.000 1.097 39 F CA 2.327 60.360 58.000 0.055 0.000 1.264 39 F CB -0.599 38.423 39.000 0.036 0.000 1.001 39 F HN 0.209 nan 8.300 nan 0.000 0.479 40 T N -1.137 113.497 114.554 0.133 0.000 2.915 40 T HA -0.127 4.223 4.350 0.000 0.000 0.269 40 T C 2.191 176.876 174.700 -0.025 0.000 1.071 40 T CA 1.668 63.795 62.100 0.045 0.000 1.132 40 T CB -0.426 68.525 68.868 0.138 0.000 0.878 40 T HN 0.339 nan 8.240 nan 0.000 0.479 41 S N 0.575 116.271 115.700 -0.007 0.000 2.356 41 S HA -0.075 4.396 4.470 0.000 0.000 0.223 41 S C 2.107 176.678 174.600 -0.048 0.000 1.032 41 S CA 1.382 59.578 58.200 -0.007 0.000 1.005 41 S CB -0.512 62.694 63.200 0.009 0.000 0.867 41 S HN 0.408 nan 8.310 nan 0.000 0.449 42 V N 2.846 122.692 119.914 -0.113 0.000 2.307 42 V HA -0.150 3.970 4.120 0.000 0.000 0.245 42 V C 2.406 178.381 176.094 -0.199 0.000 1.045 42 V CA 1.817 64.030 62.300 -0.145 0.000 1.024 42 V CB -0.873 30.856 31.823 -0.156 0.000 0.651 42 V HN 0.433 nan 8.190 nan 0.000 0.449 43 N N 0.773 119.266 118.700 -0.345 0.000 2.084 43 N HA -0.219 4.521 4.740 0.000 0.000 0.190 43 N C 1.856 177.288 175.510 -0.130 0.000 1.030 43 N CA 1.995 54.855 53.050 -0.317 0.000 0.849 43 N CB -0.283 37.938 38.487 -0.442 0.000 1.012 43 N HN 0.487 nan 8.380 nan 0.000 0.423 44 K N 0.003 120.376 120.400 -0.045 0.000 2.063 44 K HA -0.066 4.254 4.320 0.000 0.000 0.208 44 K C 1.357 178.007 176.600 0.084 0.000 1.048 44 K CA 1.475 57.820 56.287 0.098 0.000 0.928 44 K CB -0.058 32.549 32.500 0.177 0.000 0.713 44 K HN 0.181 nan 8.250 nan 0.000 0.442 45 N N 0.931 119.648 118.700 0.028 0.000 2.309 45 N HA -0.147 4.593 4.740 0.000 0.000 0.182 45 N C 1.325 176.794 175.510 -0.069 0.000 1.018 45 N CA 0.901 53.966 53.050 0.025 0.000 0.876 45 N CB -0.081 38.409 38.487 0.006 0.000 0.972 45 N HN 0.256 nan 8.380 nan 0.000 0.434 46 K N 1.201 121.533 120.400 -0.113 0.000 2.103 46 K HA -0.112 4.208 4.320 0.000 0.000 0.207 46 K C 0.513 177.008 176.600 -0.174 0.000 1.048 46 K CA 0.695 56.908 56.287 -0.124 0.000 0.930 46 K CB 0.183 32.615 32.500 -0.113 0.000 0.716 46 K HN 0.263 nan 8.250 nan 0.000 0.444 47 R N 1.611 121.920 120.500 -0.317 0.000 2.531 47 R HA 0.033 4.373 4.340 0.000 0.000 0.273 47 R C -0.695 175.347 176.300 -0.429 0.000 1.070 47 R CA -0.495 55.375 56.100 -0.383 0.000 1.112 47 R CB 0.289 30.271 30.300 -0.530 0.000 1.049 47 R HN 0.136 nan 8.270 nan 0.000 0.508 48 Q N 1.345 120.989 119.800 -0.260 0.000 2.389 48 Q HA 0.310 4.650 4.340 0.000 0.000 0.244 48 Q C -0.211 175.656 176.000 -0.223 0.000 1.056 48 Q CA -0.293 55.409 55.803 -0.168 0.000 0.908 48 Q CB 1.168 29.876 28.738 -0.050 0.000 1.273 48 Q HN 0.705 nan 8.270 nan 0.000 0.471 49 A N 4.393 127.055 122.820 -0.263 0.000 3.709 49 A HA -0.110 4.210 4.320 0.000 0.000 0.278 49 A C -0.238 177.276 177.584 -0.117 0.000 2.267 49 A CA 0.127 52.088 52.037 -0.126 0.000 1.477 49 A CB -1.713 17.421 19.000 0.224 0.000 0.683 49 A HN 0.666 nan 8.150 nan 0.000 0.538 50 Y N -1.527 118.848 120.300 0.126 0.000 2.469 50 Y HA 0.408 4.958 4.550 0.000 0.000 0.353 50 Y C 0.603 176.580 175.900 0.128 0.000 1.269 50 Y CA -0.896 57.262 58.100 0.095 0.000 1.504 50 Y CB 0.182 38.674 38.460 0.053 0.000 1.369 50 Y HN 0.921 nan 8.280 nan 0.000 0.654 51 A N -0.079 122.929 122.820 0.313 0.000 2.566 51 A HA 0.581 4.901 4.320 0.000 0.000 0.290 51 A C -1.584 176.088 177.584 0.147 0.000 1.071 51 A CA -0.858 51.305 52.037 0.211 0.000 0.658 51 A CB 0.469 19.554 19.000 0.142 0.000 1.285 51 A HN 0.685 nan 8.150 nan 0.000 0.427 52 V N 1.222 121.203 119.914 0.112 0.000 2.649 52 V HA 0.422 4.542 4.120 0.000 0.000 0.292 52 V C 1.405 177.528 176.094 0.047 0.000 1.055 52 V CA 0.210 62.548 62.300 0.064 0.000 1.023 52 V CB 1.442 33.295 31.823 0.051 0.000 0.992 52 V HN 1.101 nan 8.190 nan 0.000 0.480 53 S N 2.641 118.353 115.700 0.020 0.000 2.574 53 S HA -0.111 4.359 4.470 0.000 0.000 0.302 53 S C 1.323 175.910 174.600 -0.022 0.000 1.270 53 S CA 0.399 58.596 58.200 -0.006 0.000 1.040 53 S CB 0.188 63.369 63.200 -0.031 0.000 0.767 53 S HN 0.852 nan 8.310 nan 0.000 0.494 54 E N 2.819 123.006 120.200 -0.023 0.000 2.158 54 E HA -0.093 4.257 4.350 0.000 0.000 0.191 54 E C 1.923 178.476 176.600 -0.078 0.000 0.982 54 E CA 0.822 57.218 56.400 -0.006 0.000 0.823 54 E CB 0.000 29.704 29.700 0.007 0.000 0.766 54 E HN 0.609 nan 8.360 nan 0.000 0.468 55 K N 0.637 120.928 120.400 -0.181 0.000 2.062 55 K HA 0.004 4.324 4.320 0.000 0.000 0.205 55 K C 1.151 177.326 176.600 -0.709 0.000 1.051 55 K CA 0.655 56.708 56.287 -0.390 0.000 0.941 55 K CB -0.145 32.226 32.500 -0.216 0.000 0.719 55 K HN 0.099 nan 8.250 nan 0.000 0.440 56 A N 0.178 122.786 122.820 -0.354 0.000 5.953 56 A HA -0.222 4.099 4.320 0.000 0.000 0.267 56 A C 1.147 178.606 177.584 -0.210 0.000 2.116 56 A CA 0.868 52.754 52.037 -0.252 0.000 0.711 56 A CB -1.871 16.998 19.000 -0.219 0.000 1.100 56 A HN 0.479 nan 8.150 nan 0.000 0.364 57 G N -1.140 107.589 108.800 -0.118 0.000 3.210 57 G HA2 0.317 4.277 3.960 0.000 0.000 0.220 57 G HA3 0.317 4.277 3.960 0.000 0.000 0.220 57 G C 0.568 175.463 174.900 -0.009 0.000 1.200 57 G CA 1.525 46.591 45.100 -0.057 0.000 0.834 57 G HN 1.808 nan 8.290 nan 0.000 0.524 58 H N -2.220 116.842 119.070 -0.013 0.000 2.551 58 H HA 0.179 4.735 4.556 0.000 0.000 0.266 58 H C 1.814 177.093 175.328 -0.082 0.000 0.964 58 H CA 0.315 56.346 56.048 -0.027 0.000 1.180 58 H CB 0.226 29.947 29.762 -0.069 0.000 1.408 58 H HN 0.214 nan 8.280 nan 0.000 0.563 59 Q N 1.298 121.075 119.800 -0.039 0.000 2.403 59 Q HA 0.068 4.408 4.340 0.000 0.000 0.203 59 Q C 0.103 176.101 176.000 -0.004 0.000 0.932 59 Q CA 0.702 56.482 55.803 -0.038 0.000 0.945 59 Q CB 0.334 29.032 28.738 -0.066 0.000 1.045 59 Q HN 0.667 nan 8.270 nan 0.000 0.511 60 T N -1.013 113.571 114.554 0.049 0.000 2.733 60 T HA 0.400 4.750 4.350 0.000 0.000 0.294 60 T C 0.218 175.008 174.700 0.150 0.000 0.956 60 T CA -0.567 61.576 62.100 0.072 0.000 0.987 60 T CB 1.210 70.111 68.868 0.056 0.000 0.920 60 T HN -0.112 nan 8.240 nan 0.000 0.470 61 S N 2.697 118.455 115.700 0.097 0.000 2.629 61 S HA 0.424 4.894 4.470 0.000 0.000 0.302 61 S C 0.374 175.039 174.600 0.108 0.000 1.244 61 S CA -0.669 57.599 58.200 0.113 0.000 1.098 61 S CB -0.446 62.780 63.200 0.043 0.000 0.858 61 S HN 1.153 nan 8.310 nan 0.000 0.502 62 A N 3.813 126.739 122.820 0.176 0.000 2.402 62 A HA 0.668 4.988 4.320 0.000 0.000 0.291 62 A C -0.376 177.139 177.584 -0.114 0.000 1.051 62 A CA -0.987 51.026 52.037 -0.040 0.000 0.716 62 A CB 1.205 20.113 19.000 -0.155 0.000 1.223 62 A HN 0.815 nan 8.150 nan 0.000 0.425 63 E N 0.925 121.017 120.200 -0.180 0.000 2.433 63 E HA 0.770 5.120 4.350 0.000 0.000 0.273 63 E C -0.639 175.780 176.600 -0.301 0.000 0.950 63 E CA -0.849 55.439 56.400 -0.187 0.000 0.796 63 E CB 1.836 31.469 29.700 -0.111 0.000 1.330 63 E HN 0.372 nan 8.360 nan 0.000 0.455 64 S N -0.553 115.001 115.700 -0.242 0.000 2.718 64 S HA 0.354 4.824 4.470 0.000 0.000 0.300 64 S C -0.611 173.871 174.600 -0.197 0.000 1.117 64 S CA -0.793 57.256 58.200 -0.252 0.000 1.002 64 S CB 0.511 63.639 63.200 -0.119 0.000 1.092 64 S HN 0.725 nan 8.310 nan 0.000 0.542 65 W N 1.249 122.535 121.300 -0.023 0.000 2.704 65 W HA 0.288 4.948 4.660 0.000 0.000 0.266 65 W C 1.719 178.230 176.519 -0.014 0.000 1.266 65 W CA -0.032 57.304 57.345 -0.015 0.000 1.377 65 W CB -0.119 29.333 29.460 -0.013 0.000 1.082 65 W HN 1.065 nan 8.180 nan 0.000 0.608 66 G N 0.315 109.226 108.800 0.184 0.000 3.226 66 G HA2 -0.306 3.654 3.960 0.000 0.000 0.270 66 G HA3 -0.306 3.654 3.960 0.000 0.000 0.270 66 G C 0.181 175.147 174.900 0.110 0.000 1.592 66 G CA 0.628 45.790 45.100 0.103 0.000 1.055 66 G HN 0.188 nan 8.290 nan 0.000 0.582 67 T N -1.053 113.556 114.554 0.093 0.000 2.716 67 T HA 0.672 5.022 4.350 0.000 0.000 0.286 67 T C 1.024 175.752 174.700 0.046 0.000 1.052 67 T CA 1.609 63.748 62.100 0.065 0.000 1.024 67 T CB 0.862 69.754 68.868 0.041 0.000 1.349 67 T HN 2.702 nan 8.240 nan 0.000 0.525 68 G N 1.415 110.225 108.800 0.016 0.000 2.132 68 G HA2 -0.121 3.839 3.960 0.000 0.000 0.234 68 G HA3 -0.121 3.839 3.960 0.000 0.000 0.234 68 G C -0.011 174.867 174.900 -0.036 0.000 0.989 68 G CA 0.080 45.172 45.100 -0.014 0.000 0.676 68 G HN 0.646 nan 8.290 nan 0.000 0.522 69 R N -1.252 119.243 120.500 -0.008 0.000 2.836 69 R HA 0.789 5.129 4.340 0.000 0.000 0.269 69 R C 1.157 177.465 176.300 0.014 0.000 1.010 69 R CA -0.134 55.958 56.100 -0.014 0.000 0.930 69 R CB 0.885 31.206 30.300 0.035 0.000 1.218 69 R HN 0.477 nan 8.270 nan 0.000 0.473 70 A N 0.988 123.816 122.820 0.012 0.000 1.969 70 A HA 0.021 4.341 4.320 0.000 0.000 0.218 70 A C 0.793 178.398 177.584 0.035 0.000 1.169 70 A CA 0.877 52.926 52.037 0.019 0.000 0.635 70 A CB -0.102 18.906 19.000 0.013 0.000 0.810 70 A HN 0.286 nan 8.150 nan 0.000 0.445 71 V N 0.114 120.063 119.914 0.059 0.000 2.924 71 V HA 0.407 4.527 4.120 0.000 0.000 0.305 71 V C 0.955 177.086 176.094 0.062 0.000 1.073 71 V CA -0.482 61.860 62.300 0.069 0.000 1.098 71 V CB 0.733 32.622 31.823 0.110 0.000 1.000 71 V HN 0.499 nan 8.190 nan 0.000 0.484 72 A N 3.996 126.842 122.820 0.043 0.000 2.440 72 A HA 0.303 4.623 4.320 0.000 0.000 0.251 72 A C 0.642 178.239 177.584 0.022 0.000 1.089 72 A CA -0.255 51.799 52.037 0.028 0.000 0.779 72 A CB -0.199 18.813 19.000 0.019 0.000 1.022 72 A HN 0.825 nan 8.150 nan 0.000 0.492 73 R N 2.198 122.708 120.500 0.017 0.000 2.387 73 R HA 0.356 4.696 4.340 0.000 0.000 0.321 73 R C -0.945 175.340 176.300 -0.025 0.000 1.174 73 R CA 0.413 56.516 56.100 0.005 0.000 1.002 73 R CB -0.551 29.755 30.300 0.009 0.000 1.028 73 R HN 0.678 nan 8.270 nan 0.000 0.482 74 I N 4.669 125.207 120.570 -0.054 0.000 3.074 74 I HA 0.431 4.601 4.170 0.000 0.000 0.310 74 I C -2.137 173.888 176.117 -0.154 0.000 1.153 74 I CA -2.980 58.261 61.300 -0.097 0.000 0.993 74 I CB 2.494 40.444 38.000 -0.084 0.000 1.237 74 I HN 0.375 nan 8.210 nan 0.000 0.443 75 P HA 0.272 nan 4.420 nan 0.000 0.272 75 P C -1.343 175.784 177.300 -0.288 0.000 1.254 75 P CA -0.281 62.636 63.100 -0.304 0.000 0.795 75 P CB 0.452 31.851 31.700 -0.501 0.000 1.022 76 R N -0.601 119.714 120.500 -0.308 0.000 2.566 76 R HA 0.403 4.743 4.340 0.000 0.000 0.271 76 R C -1.270 174.872 176.300 -0.263 0.000 1.071 76 R CA -1.034 54.887 56.100 -0.298 0.000 0.915 76 R CB 1.244 31.273 30.300 -0.451 0.000 1.228 76 R HN 0.109 nan 8.270 nan 0.000 0.449 77 V N 2.435 122.248 119.914 -0.168 0.000 2.901 77 V HA -0.033 4.087 4.120 0.000 0.000 0.307 77 V C 1.712 177.720 176.094 -0.143 0.000 1.084 77 V CA 1.197 63.432 62.300 -0.108 0.000 1.184 77 V CB 1.067 32.858 31.823 -0.054 0.000 0.941 77 V HN 1.035 nan 8.190 nan 0.000 0.493 78 G N 2.686 111.428 108.800 -0.098 0.000 2.910 78 G HA2 0.190 4.150 3.960 0.000 0.000 0.206 78 G HA3 0.190 4.150 3.960 0.000 0.000 0.206 78 G C 0.997 175.846 174.900 -0.085 0.000 1.406 78 G CA 0.914 45.956 45.100 -0.096 0.000 0.816 78 G HN 2.118 nan 8.290 nan 0.000 0.669 79 G N -1.553 107.249 108.800 0.004 0.000 2.237 79 G HA2 0.361 4.321 3.960 0.000 0.000 0.153 79 G HA3 0.361 4.321 3.960 0.000 0.000 0.153 79 G C 0.425 175.343 174.900 0.030 0.000 1.039 79 G CA 0.277 45.383 45.100 0.009 0.000 0.719 79 G HN 1.249 nan 8.290 nan 0.000 0.491 80 G N -1.604 107.235 108.800 0.066 0.000 2.535 80 G HA2 0.705 4.666 3.960 0.000 0.000 0.303 80 G HA3 0.705 4.666 3.960 0.000 0.000 0.303 80 G C 1.195 176.130 174.900 0.058 0.000 1.237 80 G CA 0.577 45.725 45.100 0.080 0.000 0.986 80 G HN 1.869 nan 8.290 nan 0.000 0.494 81 G N -1.758 107.074 108.800 0.054 0.000 2.138 81 G HA2 0.122 4.082 3.960 0.000 0.000 0.193 81 G HA3 0.122 4.082 3.960 0.000 0.000 0.193 81 G C 0.257 175.175 174.900 0.030 0.000 0.998 81 G CA 0.917 46.041 45.100 0.039 0.000 0.668 81 G HN 1.822 nan 8.290 nan 0.000 0.516 82 T N -2.300 112.272 114.554 0.030 0.000 2.906 82 T HA 0.671 5.021 4.350 0.000 0.000 0.295 82 T C 0.481 175.194 174.700 0.021 0.000 1.061 82 T CA 0.081 62.194 62.100 0.022 0.000 1.000 82 T CB 2.096 70.975 68.868 0.019 0.000 1.103 82 T HN 1.465 nan 8.240 nan 0.000 0.486 83 G N 1.782 110.592 108.800 0.016 0.000 2.865 83 G HA2 0.562 4.522 3.960 0.000 0.000 0.292 83 G HA3 0.562 4.522 3.960 0.000 0.000 0.292 83 G C -0.016 174.893 174.900 0.014 0.000 0.800 83 G CA -0.479 44.630 45.100 0.015 0.000 1.838 83 G HN 0.947 nan 8.290 nan 0.000 0.535 84 R N -0.153 120.356 120.500 0.016 0.000 3.998 84 R HA -0.052 4.288 4.340 0.000 0.000 0.211 84 R C 0.163 176.473 176.300 0.017 0.000 0.740 84 R CA -0.174 55.935 56.100 0.014 0.000 0.671 84 R CB -1.089 29.217 30.300 0.011 0.000 1.442 84 R HN 0.612 nan 8.270 nan 0.000 0.419 85 S N -0.158 115.549 115.700 0.012 0.000 2.607 85 S HA 0.614 5.084 4.470 0.000 0.000 0.272 85 S C 0.775 175.381 174.600 0.010 0.000 1.166 85 S CA -0.298 57.908 58.200 0.009 0.000 1.021 85 S CB 0.295 63.498 63.200 0.005 0.000 1.113 85 S HN 0.897 nan 8.310 nan 0.000 0.531 86 G N -0.051 108.753 108.800 0.006 0.000 2.368 86 G HA2 0.159 4.119 3.960 0.000 0.000 0.233 86 G HA3 0.159 4.119 3.960 0.000 0.000 0.233 86 G C -0.251 174.644 174.900 -0.008 0.000 1.267 86 G CA -0.367 44.736 45.100 0.004 0.000 0.873 86 G HN 0.661 nan 8.290 nan 0.000 0.539 87 Q N 1.640 121.435 119.800 -0.008 0.000 3.026 87 Q HA 0.414 4.754 4.340 0.000 0.000 0.258 87 Q C 0.843 176.799 176.000 -0.074 0.000 1.388 87 Q CA 0.603 56.387 55.803 -0.032 0.000 1.000 87 Q CB 0.068 28.809 28.738 0.006 0.000 1.634 87 Q HN 1.012 nan 8.270 nan 0.000 0.571 88 G N 0.123 108.874 108.800 -0.081 0.000 2.343 88 G HA2 0.312 4.272 3.960 0.000 0.000 0.562 88 G HA3 0.312 4.272 3.960 0.000 0.000 0.562 88 G C -1.373 173.476 174.900 -0.086 0.000 1.269 88 G CA -0.291 44.741 45.100 -0.114 0.000 1.011 88 G HN 0.951 nan 8.290 nan 0.000 0.498 89 A N -2.201 120.543 122.820 -0.128 0.000 2.435 89 A HA 0.508 4.828 4.320 0.000 0.000 0.686 89 A C -0.362 177.068 177.584 -0.257 0.000 0.138 89 A CA 0.251 52.219 52.037 -0.115 0.000 0.025 89 A CB -1.189 17.800 19.000 -0.018 0.000 3.974 89 A HN 2.424 nan 8.150 nan 0.000 0.548 90 F N -0.028 119.899 119.950 -0.040 0.000 2.368 90 F HA 0.661 5.188 4.527 0.000 0.000 0.362 90 F C 0.953 176.728 175.800 -0.042 0.000 1.137 90 F CA 0.067 58.052 58.000 -0.025 0.000 1.161 90 F CB 0.575 39.576 39.000 0.002 0.000 1.265 90 F HN 1.346 nan 8.300 nan 0.000 0.530 91 G N 2.722 111.535 108.800 0.022 0.000 2.684 91 G HA2 0.322 4.282 3.960 0.000 0.000 0.290 91 G HA3 0.322 4.282 3.960 0.000 0.000 0.290 91 G C -0.658 174.157 174.900 -0.143 0.000 1.425 91 G CA -1.062 44.000 45.100 -0.062 0.000 0.822 91 G HN 0.405 nan 8.290 nan 0.000 0.482 92 N N -0.328 118.212 118.700 -0.266 0.000 2.402 92 N HA 0.030 4.770 4.740 0.000 0.000 0.174 92 N C 1.896 177.065 175.510 -0.569 0.000 1.027 92 N CA 0.426 53.027 53.050 -0.749 0.000 0.891 92 N CB 0.038 37.843 38.487 -1.136 0.000 1.016 92 N HN 0.394 nan 8.380 nan 0.000 0.439 93 M N 0.138 119.680 119.600 -0.095 0.000 2.288 93 M HA 0.135 4.615 4.480 0.000 0.000 0.266 93 M C 0.182 176.532 176.300 0.083 0.000 1.072 93 M CA 0.506 55.896 55.300 0.149 0.000 1.132 93 M CB 0.086 32.753 32.600 0.112 0.000 1.386 93 M HN 0.162 nan 8.290 nan 0.000 0.432 94 C N 1.356 120.659 119.300 0.005 0.000 2.370 94 C HA 0.505 4.965 4.460 0.000 0.000 0.354 94 C C 0.532 175.520 174.990 -0.002 0.000 1.218 94 C CA -1.051 57.969 59.018 0.003 0.000 2.154 94 C CB 0.526 28.255 27.740 -0.018 0.000 2.391 94 C HN 0.547 nan 8.230 nan 0.000 0.540 95 R N 2.516 123.023 120.500 0.011 0.000 2.442 95 R HA 0.425 4.765 4.340 0.000 0.000 0.291 95 R C 1.177 177.477 176.300 -0.000 0.000 1.069 95 R CA 1.333 57.439 56.100 0.011 0.000 1.022 95 R CB 0.091 30.400 30.300 0.015 0.000 0.976 95 R HN 1.347 nan 8.270 nan 0.000 0.443 96 G N 2.436 111.234 108.800 -0.004 0.000 2.175 96 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 96 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 96 G C 0.336 175.228 174.900 -0.012 0.000 0.982 96 G CA -0.059 45.036 45.100 -0.007 0.000 0.641 96 G HN 0.946 nan 8.290 nan 0.000 0.527 97 G N -0.053 108.733 108.800 -0.023 0.000 2.509 97 G HA2 0.652 4.612 3.960 0.000 0.000 0.269 97 G HA3 0.652 4.612 3.960 0.000 0.000 0.269 97 G C 0.619 175.490 174.900 -0.048 0.000 1.416 97 G CA -0.032 45.053 45.100 -0.026 0.000 1.052 97 G HN 0.893 nan 8.290 nan 0.000 0.542 98 R N -1.760 118.705 120.500 -0.059 0.000 2.656 98 R HA 0.525 4.865 4.340 0.000 0.000 0.272 98 R C -0.437 175.722 176.300 -0.236 0.000 1.198 98 R CA -0.445 55.599 56.100 -0.094 0.000 1.187 98 R CB 0.318 30.599 30.300 -0.031 0.000 1.178 98 R HN 0.253 nan 8.270 nan 0.000 0.606 99 M N 1.013 120.462 119.600 -0.252 0.000 2.393 99 M HA 0.266 4.747 4.480 0.000 0.000 0.316 99 M C 0.172 176.316 176.300 -0.260 0.000 1.087 99 M CA -1.180 53.837 55.300 -0.473 0.000 0.937 99 M CB 1.155 33.749 32.600 -0.010 0.000 1.668 99 M HN 0.549 nan 8.290 nan 0.000 0.438 100 F N 1.918 121.901 119.950 0.055 0.000 2.187 100 F HA -0.233 4.294 4.527 0.000 0.000 0.307 100 F C 2.406 178.236 175.800 0.050 0.000 1.337 100 F CA 1.862 59.892 58.000 0.050 0.000 1.245 100 F CB -1.700 37.322 39.000 0.037 0.000 0.909 100 F HN 0.711 nan 8.300 nan 0.000 0.578 101 A N 0.118 123.133 122.820 0.324 0.000 1.873 101 A HA -0.221 4.099 4.320 0.000 0.000 0.219 101 A C 0.403 178.080 177.584 0.155 0.000 1.269 101 A CA 2.939 55.090 52.037 0.190 0.000 0.671 101 A CB -2.177 16.908 19.000 0.141 0.000 0.842 101 A HN 0.652 nan 8.150 nan 0.000 0.460 102 P HA -0.227 nan 4.420 nan 0.000 0.252 102 P C 0.384 177.766 177.300 0.137 0.000 0.703 102 P CA 3.942 67.128 63.100 0.143 0.000 1.089 102 P CB -1.085 30.694 31.700 0.131 0.000 0.715 103 T N -6.011 108.620 114.554 0.128 0.000 2.959 103 T HA 0.410 4.761 4.350 0.000 0.000 0.298 103 T C -1.198 173.578 174.700 0.127 0.000 1.740 103 T CA -0.345 61.837 62.100 0.137 0.000 1.007 103 T CB 0.236 69.224 68.868 0.200 0.000 2.076 103 T HN 0.639 nan 8.240 nan 0.000 0.542 104 K N -0.042 120.434 120.400 0.126 0.000 3.518 104 K HA 0.372 4.692 4.320 0.000 0.000 0.460 104 K C -0.964 175.709 176.600 0.121 0.000 1.259 104 K CA 0.379 56.734 56.287 0.113 0.000 0.994 104 K CB 0.148 32.706 32.500 0.096 0.000 1.161 104 K HN 2.125 nan 8.250 nan 0.000 0.446 105 T N 3.132 117.763 114.554 0.129 0.000 0.758 105 T HA -0.082 4.268 4.350 0.000 0.000 0.752 105 T C -0.257 174.619 174.700 0.294 0.000 0.988 105 T CA 1.880 64.078 62.100 0.162 0.000 3.970 105 T CB -0.628 68.292 68.868 0.085 0.000 2.245 105 T HN 0.953 nan 8.240 nan 0.000 0.393 106 W N 2.746 124.052 121.300 0.009 0.000 0.243 106 W HA -0.204 4.457 4.660 0.000 0.000 0.214 106 W C 0.424 176.935 176.519 -0.014 0.000 0.913 106 W CA 1.521 58.863 57.345 -0.004 0.000 0.324 106 W CB -1.565 27.886 29.460 -0.016 0.000 1.905 106 W HN 1.182 nan 8.180 nan 0.000 1.026 107 R N 3.454 123.992 120.500 0.064 0.000 2.584 107 R HA 0.019 4.359 4.340 0.000 0.000 0.315 107 R C 0.119 176.367 176.300 -0.086 0.000 0.863 107 R CA 1.247 57.234 56.100 -0.188 0.000 1.139 107 R CB 0.068 30.102 30.300 -0.443 0.000 0.880 107 R HN 0.141 nan 8.270 nan 0.000 0.413 108 K N 4.144 124.462 120.400 -0.136 0.000 2.249 108 K HA 0.086 4.406 4.320 0.000 0.000 0.280 108 K C -0.494 176.050 176.600 -0.093 0.000 1.033 108 K CA 0.233 56.502 56.287 -0.031 0.000 0.946 108 K CB 0.312 32.757 32.500 -0.092 0.000 1.005 108 K HN 0.809 nan 8.250 nan 0.000 0.469 109 W N 0.841 122.091 121.300 -0.082 0.000 1.394 109 W HA -0.222 4.438 4.660 0.000 0.000 0.268 109 W C -0.389 176.095 176.519 -0.060 0.000 1.086 109 W CA -0.299 56.999 57.345 -0.078 0.000 0.425 109 W CB -1.433 27.965 29.460 -0.102 0.000 2.116 109 W HN 0.628 nan 8.180 nan 0.000 1.031 110 N N 0.466 119.255 118.700 0.147 0.000 2.397 110 N HA 0.584 5.324 4.740 0.000 0.000 0.291 110 N C -1.188 174.350 175.510 0.047 0.000 1.065 110 N CA -0.441 52.658 53.050 0.082 0.000 0.884 110 N CB 1.781 40.300 38.487 0.053 0.000 1.551 110 N HN -0.141 nan 8.380 nan 0.000 0.487 111 V N 3.051 122.989 119.914 0.040 0.000 2.483 111 V HA 0.410 4.531 4.120 0.000 0.000 0.295 111 V C 0.308 176.412 176.094 0.016 0.000 1.035 111 V CA -0.783 61.528 62.300 0.020 0.000 0.896 111 V CB 1.444 33.281 31.823 0.023 0.000 0.986 111 V HN 0.641 nan 8.190 nan 0.000 0.447 112 K N 3.196 123.601 120.400 0.009 0.000 2.154 112 K HA 0.584 4.904 4.320 0.000 0.000 0.264 112 K C -0.961 175.650 176.600 0.018 0.000 1.008 112 K CA -0.298 55.997 56.287 0.013 0.000 0.937 112 K CB 1.668 34.173 32.500 0.009 0.000 1.002 112 K HN 0.464 nan 8.250 nan 0.000 0.469 113 V N 3.277 123.207 119.914 0.026 0.000 2.667 113 V HA 0.261 4.382 4.120 0.000 0.000 0.308 113 V C -0.882 175.237 176.094 0.042 0.000 1.048 113 V CA -0.927 61.392 62.300 0.030 0.000 0.928 113 V CB 1.718 33.561 31.823 0.032 0.000 1.004 113 V HN 0.947 nan 8.190 nan 0.000 0.444 114 N N 3.514 122.237 118.700 0.039 0.000 2.479 114 N HA 0.196 4.936 4.740 0.000 0.000 0.285 114 N C 0.990 176.537 175.510 0.062 0.000 1.075 114 N CA 0.076 53.159 53.050 0.055 0.000 0.967 114 N CB 0.830 39.340 38.487 0.039 0.000 1.137 114 N HN 0.877 nan 8.380 nan 0.000 0.472 115 H N 4.125 123.208 119.070 0.022 0.000 2.319 115 H HA -0.098 4.458 4.556 0.000 0.000 0.299 115 H C 0.446 175.795 175.328 0.035 0.000 1.092 115 H CA 1.659 57.721 56.048 0.022 0.000 1.302 115 H CB 0.461 30.232 29.762 0.014 0.000 1.373 115 H HN 0.573 nan 8.280 nan 0.000 0.497 116 N N 0.723 119.400 118.700 -0.038 0.000 2.120 116 N HA -0.130 4.610 4.740 0.000 0.000 0.188 116 N C 1.943 177.455 175.510 0.005 0.000 1.024 116 N CA 1.074 54.107 53.050 -0.028 0.000 0.852 116 N CB -0.262 38.266 38.487 0.069 0.000 1.003 116 N HN 0.421 nan 8.380 nan 0.000 0.424 117 E N 1.235 121.442 120.200 0.013 0.000 2.051 117 E HA -0.110 4.240 4.350 0.000 0.000 0.192 117 E C 1.850 178.468 176.600 0.030 0.000 0.991 117 E CA 0.940 57.354 56.400 0.024 0.000 0.799 117 E CB -0.121 29.582 29.700 0.006 0.000 0.748 117 E HN 0.163 nan 8.360 nan 0.000 0.449 118 K N 1.017 121.401 120.400 -0.027 0.000 2.057 118 K HA -0.153 4.167 4.320 0.000 0.000 0.206 118 K C 2.045 178.607 176.600 -0.063 0.000 1.050 118 K CA 1.477 57.745 56.287 -0.032 0.000 0.935 118 K CB -0.045 32.431 32.500 -0.040 0.000 0.715 118 K HN 0.150 nan 8.250 nan 0.000 0.439 119 R N -1.335 119.062 120.500 -0.170 0.000 2.096 119 R HA -0.138 4.202 4.340 0.000 0.000 0.235 119 R C 2.342 178.579 176.300 -0.104 0.000 1.127 119 R CA 1.486 57.475 56.100 -0.185 0.000 0.968 119 R CB -1.135 28.977 30.300 -0.313 0.000 0.861 119 R HN 0.148 nan 8.270 nan 0.000 0.440 120 Y N 1.165 121.394 120.300 -0.118 0.000 2.200 120 Y HA -0.100 4.450 4.550 0.000 0.000 0.290 120 Y C 2.722 178.587 175.900 -0.058 0.000 1.137 120 Y CA 1.580 59.633 58.100 -0.078 0.000 1.163 120 Y CB -0.165 38.260 38.460 -0.058 0.000 0.988 120 Y HN 0.254 nan 8.280 nan 0.000 0.518 121 A N -0.551 122.376 122.820 0.178 0.000 1.898 121 A HA -0.197 4.123 4.320 0.000 0.000 0.216 121 A C 2.219 179.839 177.584 0.061 0.000 1.181 121 A CA 2.263 54.367 52.037 0.111 0.000 0.620 121 A CB -1.348 17.699 19.000 0.079 0.000 0.819 121 A HN 0.537 nan 8.150 nan 0.000 0.442 122 T N -0.868 113.697 114.554 0.017 0.000 2.674 122 T HA 0.005 4.355 4.350 0.000 0.000 0.265 122 T C 2.089 176.757 174.700 -0.053 0.000 1.039 122 T CA 1.638 63.731 62.100 -0.010 0.000 1.150 122 T CB -0.803 68.052 68.868 -0.022 0.000 0.864 122 T HN 0.567 nan 8.240 nan 0.000 0.427 123 A N 1.408 124.164 122.820 -0.107 0.000 1.908 123 A HA -0.070 4.250 4.320 0.000 0.000 0.218 123 A C 2.667 180.167 177.584 -0.140 0.000 1.181 123 A CA 2.151 54.076 52.037 -0.185 0.000 0.627 123 A CB -1.236 17.613 19.000 -0.251 0.000 0.818 123 A HN 0.503 nan 8.150 nan 0.000 0.445 124 S N -0.689 114.985 115.700 -0.043 0.000 2.383 124 S HA 0.025 4.495 4.470 0.000 0.000 0.227 124 S C 2.134 176.752 174.600 0.030 0.000 1.026 124 S CA 1.378 59.593 58.200 0.026 0.000 0.981 124 S CB -0.429 62.853 63.200 0.136 0.000 0.818 124 S HN 0.787 nan 8.310 nan 0.000 0.472 125 A N 1.337 124.173 122.820 0.027 0.000 1.930 125 A HA 0.038 4.358 4.320 0.000 0.000 0.217 125 A C 2.044 179.668 177.584 0.066 0.000 1.175 125 A CA 1.343 53.407 52.037 0.046 0.000 0.627 125 A CB -0.673 18.357 19.000 0.049 0.000 0.815 125 A HN 0.622 nan 8.150 nan 0.000 0.443 126 I N -0.248 120.332 120.570 0.017 0.000 2.202 126 I HA -0.253 3.917 4.170 0.000 0.000 0.242 126 I C 2.953 179.106 176.117 0.060 0.000 1.091 126 I CA 1.061 62.366 61.300 0.008 0.000 1.368 126 I CB -0.394 37.405 38.000 -0.336 0.000 1.058 126 I HN 0.336 nan 8.210 nan 0.000 0.410 127 A N 0.844 123.648 122.820 -0.026 0.000 1.933 127 A HA -0.146 4.175 4.320 0.000 0.000 0.218 127 A C 2.525 180.211 177.584 0.171 0.000 1.175 127 A CA 1.770 53.873 52.037 0.111 0.000 0.628 127 A CB -0.762 18.250 19.000 0.020 0.000 0.814 127 A HN 0.441 nan 8.150 nan 0.000 0.444 128 A N -0.931 121.961 122.820 0.120 0.000 2.019 128 A HA -0.062 4.258 4.320 0.000 0.000 0.219 128 A C 2.169 179.827 177.584 0.124 0.000 1.164 128 A CA 2.080 54.182 52.037 0.108 0.000 0.644 128 A CB -1.082 17.967 19.000 0.082 0.000 0.805 128 A HN 0.432 nan 8.150 nan 0.000 0.449 129 T N 0.033 114.696 114.554 0.182 0.000 2.995 129 T HA 0.121 4.471 4.350 0.000 0.000 0.269 129 T C 2.054 176.867 174.700 0.188 0.000 1.091 129 T CA 1.051 63.256 62.100 0.174 0.000 1.128 129 T CB -0.210 68.807 68.868 0.248 0.000 0.891 129 T HN 0.578 nan 8.240 nan 0.000 0.492 130 A N 1.045 124.024 122.820 0.266 0.000 1.872 130 A HA 0.158 4.478 4.320 0.000 0.000 0.214 130 A C 1.448 179.091 177.584 0.099 0.000 1.187 130 A CA 0.484 52.621 52.037 0.167 0.000 0.614 130 A CB -0.580 18.563 19.000 0.237 0.000 0.826 130 A HN 0.385 nan 8.150 nan 0.000 0.442 131 V N 0.010 119.985 119.914 0.101 0.000 2.432 131 V HA 0.535 4.655 4.120 0.000 0.000 0.271 131 V C 1.234 177.365 176.094 0.062 0.000 1.046 131 V CA -0.010 62.332 62.300 0.070 0.000 0.945 131 V CB 0.747 32.610 31.823 0.066 0.000 0.992 131 V HN 0.573 nan 8.190 nan 0.000 0.471 132 A N 5.183 128.035 122.820 0.052 0.000 1.933 132 A HA -0.072 4.248 4.320 0.000 0.000 0.218 132 A C 2.232 179.844 177.584 0.046 0.000 1.175 132 A CA 2.204 54.272 52.037 0.050 0.000 0.628 132 A CB -0.690 18.339 19.000 0.047 0.000 0.814 132 A HN 0.987 nan 8.150 nan 0.000 0.444 133 S N 0.177 115.903 115.700 0.043 0.000 2.368 133 S HA -0.115 4.355 4.470 0.000 0.000 0.225 133 S C 1.795 176.420 174.600 0.042 0.000 1.030 133 S CA 1.529 59.753 58.200 0.040 0.000 0.999 133 S CB -0.493 62.730 63.200 0.039 0.000 0.844 133 S HN 0.538 nan 8.310 nan 0.000 0.459 134 L N 1.070 122.322 121.223 0.049 0.000 2.083 134 L HA -0.064 4.276 4.340 0.000 0.000 0.209 134 L C 2.338 179.225 176.870 0.028 0.000 1.083 134 L CA 0.802 55.674 54.840 0.053 0.000 0.752 134 L CB -0.892 41.208 42.059 0.068 0.000 0.899 134 L HN 0.200 nan 8.230 nan 0.000 0.433 135 V N 0.384 120.311 119.914 0.021 0.000 2.343 135 V HA -0.277 3.843 4.120 0.000 0.000 0.247 135 V C 2.440 178.546 176.094 0.019 0.000 1.051 135 V CA 1.671 63.967 62.300 -0.006 0.000 1.036 135 V CB -0.391 31.437 31.823 0.009 0.000 0.654 135 V HN 0.335 nan 8.190 nan 0.000 0.451 136 L N 0.130 121.374 121.223 0.034 0.000 2.093 136 L HA -0.116 4.224 4.340 0.000 0.000 0.208 136 L C 2.719 179.591 176.870 0.004 0.000 1.085 136 L CA 1.489 56.350 54.840 0.035 0.000 0.755 136 L CB -0.828 41.251 42.059 0.034 0.000 0.904 136 L HN 0.328 nan 8.230 nan 0.000 0.435 137 A N 0.021 122.838 122.820 -0.005 0.000 1.940 137 A HA -0.260 4.061 4.320 0.000 0.000 0.219 137 A C 2.456 179.940 177.584 -0.167 0.000 1.176 137 A CA 1.804 53.828 52.037 -0.021 0.000 0.631 137 A CB -0.617 18.410 19.000 0.045 0.000 0.814 137 A HN 0.354 nan 8.150 nan 0.000 0.446 138 R N -1.008 119.328 120.500 -0.272 0.000 2.189 138 R HA 0.012 4.352 4.340 0.000 0.000 0.223 138 R C 1.035 177.142 176.300 -0.322 0.000 1.092 138 R CA 1.039 56.781 56.100 -0.597 0.000 0.989 138 R CB -0.230 29.914 30.300 -0.260 0.000 0.876 138 R HN 0.834 nan 8.270 nan 0.000 0.457 139 G N -0.126 108.610 108.800 -0.106 0.000 2.181 139 G HA2 -0.188 3.772 3.960 0.000 0.000 0.152 139 G HA3 -0.188 3.772 3.960 0.000 0.000 0.152 139 G C -0.973 173.917 174.900 -0.016 0.000 1.026 139 G CA -0.270 44.795 45.100 -0.059 0.000 0.699 139 G HN 0.457 nan 8.290 nan 0.000 0.497 140 H N -0.100 118.931 119.070 -0.065 0.000 2.458 140 H HA 0.694 5.250 4.556 0.000 0.000 0.330 140 H C 0.584 175.883 175.328 -0.047 0.000 1.111 140 H CA -0.392 55.630 56.048 -0.042 0.000 1.245 140 H CB 1.055 30.817 29.762 0.001 0.000 1.456 140 H HN 0.403 nan 8.280 nan 0.000 0.488 141 R N 2.639 123.093 120.500 -0.076 0.000 2.457 141 R HA 0.612 4.952 4.340 0.000 0.000 0.284 141 R C -1.505 174.768 176.300 -0.045 0.000 1.024 141 R CA -0.677 55.384 56.100 -0.065 0.000 1.025 141 R CB 0.617 30.846 30.300 -0.119 0.000 1.063 141 R HN 0.488 nan 8.270 nan 0.000 0.493 142 V N 0.600 120.487 119.914 -0.045 0.000 2.769 142 V HA 0.232 4.352 4.120 0.000 0.000 0.247 142 V C -1.530 174.557 176.094 -0.012 0.000 1.794 142 V CA -0.998 61.275 62.300 -0.044 0.000 0.860 142 V CB 0.745 32.608 31.823 0.066 0.000 1.327 142 V HN 1.046 nan 8.190 nan 0.000 0.476 143 E N 2.583 122.772 120.200 -0.019 0.000 1.740 143 E HA 0.631 4.982 4.350 0.000 0.000 0.141 143 E C 0.550 177.157 176.600 0.011 0.000 1.657 143 E CA -0.232 56.170 56.400 0.003 0.000 1.018 143 E CB -0.047 29.650 29.700 -0.006 0.000 1.903 143 E HN 0.761 nan 8.360 nan 0.000 0.626 144 K N -0.452 119.953 120.400 0.008 0.000 5.141 144 K HA -0.283 4.037 4.320 0.000 0.000 0.348 144 K C 0.442 177.060 176.600 0.031 0.000 0.723 144 K CA 2.153 58.450 56.287 0.017 0.000 1.215 144 K CB -1.436 31.073 32.500 0.015 0.000 1.286 144 K HN 0.500 nan 8.250 nan 0.000 0.748 145 I N 0.604 121.207 120.570 0.055 0.000 3.269 145 I HA 0.138 4.309 4.170 0.000 0.000 0.287 145 I C -1.735 174.418 176.117 0.059 0.000 1.152 145 I CA -1.207 60.131 61.300 0.063 0.000 1.263 145 I CB 0.928 38.999 38.000 0.118 0.000 1.439 145 I HN 0.362 nan 8.210 nan 0.000 0.637 146 P HA 0.143 nan 4.420 nan 0.000 0.346 146 P C -0.631 176.701 177.300 0.054 0.000 1.623 146 P CA -0.279 62.866 63.100 0.075 0.000 1.506 146 P CB 0.200 31.940 31.700 0.067 0.000 1.701 147 E N 1.151 121.372 120.200 0.036 0.000 2.604 147 E HA 0.069 4.419 4.350 0.000 0.000 0.267 147 E C -0.755 175.855 176.600 0.017 0.000 0.970 147 E CA 0.563 56.974 56.400 0.018 0.000 0.956 147 E CB 0.247 29.950 29.700 0.004 0.000 0.939 147 E HN 0.109 nan 8.360 nan 0.000 0.465 148 I N 4.517 125.081 120.570 -0.010 0.000 3.149 148 I HA 0.323 4.494 4.170 0.000 0.000 0.310 148 I C -2.647 173.435 176.117 -0.059 0.000 1.343 148 I CA -2.318 58.972 61.300 -0.018 0.000 0.955 148 I CB 2.146 40.157 38.000 0.020 0.000 1.309 148 I HN 0.446 nan 8.210 nan 0.000 0.478 149 P HA 0.109 nan 4.420 nan 0.000 0.272 149 P C -0.991 176.238 177.300 -0.119 0.000 1.248 149 P CA -0.147 62.905 63.100 -0.080 0.000 0.799 149 P CB 0.263 32.065 31.700 0.170 0.000 0.997 150 L N 0.983 122.085 121.223 -0.203 0.000 2.326 150 L HA 0.266 4.606 4.340 0.000 0.000 0.278 150 L C -0.695 176.088 176.870 -0.144 0.000 1.092 150 L CA -0.189 54.557 54.840 -0.158 0.000 0.810 150 L CB 0.791 42.777 42.059 -0.121 0.000 1.153 150 L HN 0.037 nan 8.230 nan 0.000 0.439 151 V N 5.630 125.428 119.914 -0.193 0.000 2.495 151 V HA 0.649 4.769 4.120 0.000 0.000 0.298 151 V C -0.250 175.753 176.094 -0.151 0.000 1.031 151 V CA -0.713 61.430 62.300 -0.261 0.000 0.871 151 V CB 1.586 33.053 31.823 -0.594 0.000 0.988 151 V HN 0.589 nan 8.190 nan 0.000 0.432 152 V N 3.502 123.362 119.914 -0.090 0.000 3.074 152 V HA 0.678 4.798 4.120 0.000 0.000 0.314 152 V C 0.383 176.464 176.094 -0.023 0.000 1.117 152 V CA -0.273 62.004 62.300 -0.037 0.000 1.014 152 V CB 3.046 34.873 31.823 0.005 0.000 1.057 152 V HN 1.115 nan 8.190 nan 0.000 0.438 153 S N 1.633 117.337 115.700 0.007 0.000 2.584 153 S HA 0.030 4.500 4.470 0.000 0.000 0.270 153 S C 1.103 175.740 174.600 0.062 0.000 1.346 153 S CA 0.732 58.946 58.200 0.023 0.000 1.018 153 S CB 1.015 64.233 63.200 0.029 0.000 0.899 153 S HN 0.932 nan 8.310 nan 0.000 0.542 154 T N 0.360 114.952 114.554 0.064 0.000 3.051 154 T HA -0.067 4.283 4.350 0.000 0.000 0.269 154 T C 0.742 175.546 174.700 0.174 0.000 1.127 154 T CA 1.337 63.505 62.100 0.113 0.000 1.107 154 T CB -0.849 68.068 68.868 0.082 0.000 0.898 154 T HN 0.632 nan 8.240 nan 0.000 0.517 155 D N 0.936 121.407 120.400 0.119 0.000 2.312 155 D HA 0.036 4.676 4.640 0.000 0.000 0.211 155 D C 1.899 178.261 176.300 0.103 0.000 0.964 155 D CA 0.319 54.377 54.000 0.096 0.000 0.877 155 D CB -0.164 40.672 40.800 0.059 0.000 0.924 155 D HN 0.395 nan 8.370 nan 0.000 0.515 156 L N 0.593 121.913 121.223 0.163 0.000 2.450 156 L HA -0.133 4.208 4.340 0.000 0.000 0.224 156 L C 2.182 179.096 176.870 0.073 0.000 1.149 156 L CA 0.877 55.819 54.840 0.169 0.000 0.816 156 L CB -0.295 41.913 42.059 0.249 0.000 0.932 156 L HN 0.001 nan 8.230 nan 0.000 0.449 157 E N 0.807 120.992 120.200 -0.025 0.000 2.072 157 E HA -0.120 4.231 4.350 0.000 0.000 0.191 157 E C 1.417 177.884 176.600 -0.222 0.000 0.985 157 E CA 0.837 56.942 56.400 -0.492 0.000 0.801 157 E CB 0.006 29.470 29.700 -0.394 0.000 0.750 157 E HN 0.164 nan 8.360 nan 0.000 0.452 158 S N 0.402 116.054 115.700 -0.079 0.000 3.305 158 S HA 0.128 4.598 4.470 0.000 0.000 0.248 158 S C 0.332 174.914 174.600 -0.030 0.000 1.288 158 S CA -0.062 58.113 58.200 -0.042 0.000 1.249 158 S CB -0.749 62.445 63.200 -0.009 0.000 1.116 158 S HN 0.268 nan 8.310 nan 0.000 0.465 159 I N 1.807 122.348 120.570 -0.048 0.000 2.390 159 I HA 0.219 4.389 4.170 0.000 0.000 0.283 159 I C 0.880 176.976 176.117 -0.035 0.000 1.016 159 I CA -0.484 60.800 61.300 -0.026 0.000 1.151 159 I CB 1.427 39.421 38.000 -0.009 0.000 1.293 159 I HN 0.065 nan 8.210 nan 0.000 0.458 160 Q N 5.656 125.441 119.800 -0.024 0.000 2.049 160 Q HA 0.013 4.353 4.340 0.000 0.000 0.198 160 Q C 0.468 176.458 176.000 -0.017 0.000 0.971 160 Q CA 1.688 57.477 55.803 -0.023 0.000 0.833 160 Q CB 0.355 29.083 28.738 -0.016 0.000 0.896 160 Q HN 0.447 nan 8.270 nan 0.000 0.434 161 K N -1.739 118.655 120.400 -0.010 0.000 2.415 161 K HA 0.280 4.600 4.320 0.000 0.000 0.275 161 K C 0.886 177.484 176.600 -0.003 0.000 1.019 161 K CA 0.318 56.601 56.287 -0.006 0.000 1.173 161 K CB -0.261 32.237 32.500 -0.004 0.000 1.602 161 K HN -0.001 nan 8.250 nan 0.000 0.717 162 T N -0.501 114.054 114.554 0.001 0.000 3.010 162 T HA 0.113 4.463 4.350 0.000 0.000 0.252 162 T C 1.058 175.765 174.700 0.011 0.000 0.963 162 T CA 0.296 62.399 62.100 0.005 0.000 0.952 162 T CB 0.190 69.059 68.868 0.002 0.000 1.182 162 T HN 0.391 nan 8.240 nan 0.000 0.495 163 K N 1.203 121.608 120.400 0.008 0.000 2.097 163 K HA -0.040 4.280 4.320 0.000 0.000 0.206 163 K C 2.055 178.661 176.600 0.011 0.000 1.049 163 K CA 1.663 57.956 56.287 0.009 0.000 0.933 163 K CB -0.028 32.474 32.500 0.003 0.000 0.717 163 K HN 0.473 nan 8.250 nan 0.000 0.442 164 E N 0.874 121.080 120.200 0.010 0.000 2.072 164 E HA -0.127 4.223 4.350 0.000 0.000 0.190 164 E C 2.154 178.768 176.600 0.023 0.000 0.982 164 E CA 0.931 57.339 56.400 0.013 0.000 0.803 164 E CB -0.116 29.590 29.700 0.010 0.000 0.755 164 E HN 0.353 nan 8.360 nan 0.000 0.453 165 A N 1.037 123.872 122.820 0.025 0.000 1.902 165 A HA -0.147 4.173 4.320 0.000 0.000 0.217 165 A C 2.430 180.045 177.584 0.050 0.000 1.181 165 A CA 1.343 53.401 52.037 0.035 0.000 0.623 165 A CB -0.787 18.228 19.000 0.026 0.000 0.818 165 A HN 0.222 nan 8.150 nan 0.000 0.443 166 V N -0.314 119.633 119.914 0.055 0.000 2.358 166 V HA -0.098 4.022 4.120 0.000 0.000 0.246 166 V C 2.723 178.885 176.094 0.112 0.000 1.047 166 V CA 2.219 64.578 62.300 0.099 0.000 1.035 166 V CB -0.699 31.183 31.823 0.097 0.000 0.658 166 V HN 0.589 nan 8.190 nan 0.000 0.452 167 A N -0.029 122.819 122.820 0.047 0.000 1.902 167 A HA -0.039 4.281 4.320 0.000 0.000 0.217 167 A C 2.435 180.028 177.584 0.016 0.000 1.181 167 A CA 2.164 54.206 52.037 0.008 0.000 0.623 167 A CB -1.043 17.956 19.000 -0.001 0.000 0.818 167 A HN 0.842 nan 8.150 nan 0.000 0.443 168 A N -0.339 122.503 122.820 0.036 0.000 1.902 168 A HA -0.010 4.310 4.320 0.000 0.000 0.217 168 A C 2.090 179.710 177.584 0.061 0.000 1.181 168 A CA 1.435 53.497 52.037 0.042 0.000 0.623 168 A CB -0.594 18.435 19.000 0.049 0.000 0.818 168 A HN 0.463 nan 8.150 nan 0.000 0.443 169 L N -0.799 120.475 121.223 0.085 0.000 2.275 169 L HA -0.137 4.203 4.340 0.000 0.000 0.215 169 L C 2.472 179.401 176.870 0.099 0.000 1.119 169 L CA 1.476 56.379 54.840 0.105 0.000 0.790 169 L CB -0.285 41.840 42.059 0.109 0.000 0.919 169 L HN 0.441 nan 8.230 nan 0.000 0.443 170 K N 0.372 120.810 120.400 0.063 0.000 2.057 170 K HA -0.149 4.171 4.320 0.000 0.000 0.206 170 K C 2.193 178.783 176.600 -0.017 0.000 1.050 170 K CA 1.192 57.462 56.287 -0.027 0.000 0.935 170 K CB -0.041 32.346 32.500 -0.188 0.000 0.715 170 K HN 0.260 nan 8.250 nan 0.000 0.439 171 A N 0.553 123.373 122.820 0.000 0.000 1.877 171 A HA -0.098 4.222 4.320 0.000 0.000 0.216 171 A C 1.798 179.392 177.584 0.016 0.000 1.186 171 A CA 1.334 53.371 52.037 0.001 0.000 0.620 171 A CB -0.586 18.418 19.000 0.007 0.000 0.822 171 A HN 0.205 nan 8.150 nan 0.000 0.443 172 V N 1.238 121.177 119.914 0.042 0.000 3.394 172 V HA 0.270 4.390 4.120 0.000 0.000 0.340 172 V C 1.565 177.689 176.094 0.049 0.000 1.174 172 V CA 0.775 63.112 62.300 0.062 0.000 1.368 172 V CB -1.735 30.155 31.823 0.111 0.000 1.111 172 V HN 0.979 nan 8.190 nan 0.000 0.420 173 G N 1.456 110.266 108.800 0.017 0.000 2.332 173 G HA2 -0.425 3.535 3.960 0.000 0.000 0.302 173 G HA3 -0.425 3.535 3.960 0.000 0.000 0.302 173 G C 1.194 176.074 174.900 -0.034 0.000 1.005 173 G CA 0.938 46.036 45.100 -0.003 0.000 0.713 173 G HN 1.147 nan 8.290 nan 0.000 0.526 174 A N -0.741 122.049 122.820 -0.050 0.000 2.119 174 A HA 0.015 4.335 4.320 0.000 0.000 0.217 174 A C 1.810 179.311 177.584 -0.138 0.000 1.153 174 A CA 1.677 53.589 52.037 -0.208 0.000 0.692 174 A CB -0.539 18.315 19.000 -0.245 0.000 0.799 174 A HN 0.746 nan 8.150 nan 0.000 0.458 175 H N 0.642 119.644 119.070 -0.113 0.000 2.460 175 H HA -0.126 4.430 4.556 0.000 0.000 0.297 175 H C 1.880 177.146 175.328 -0.104 0.000 1.103 175 H CA 1.681 57.677 56.048 -0.087 0.000 1.292 175 H CB 0.030 29.759 29.762 -0.054 0.000 1.376 175 H HN 0.452 nan 8.280 nan 0.000 0.531 176 S N 0.131 115.816 115.700 -0.025 0.000 2.387 176 S HA -0.170 4.300 4.470 0.000 0.000 0.230 176 S C 1.747 176.243 174.600 -0.173 0.000 1.035 176 S CA 1.545 59.693 58.200 -0.088 0.000 1.014 176 S CB -0.254 62.897 63.200 -0.082 0.000 0.836 176 S HN 0.530 nan 8.310 nan 0.000 0.466 177 D N 1.004 121.268 120.400 -0.226 0.000 2.178 177 D HA -0.015 4.625 4.640 0.000 0.000 0.202 177 D C 1.806 177.978 176.300 -0.212 0.000 0.974 177 D CA 0.430 54.279 54.000 -0.252 0.000 0.841 177 D CB -0.223 40.370 40.800 -0.346 0.000 0.953 177 D HN 0.337 nan 8.370 nan 0.000 0.478 178 L N -0.154 120.935 121.223 -0.224 0.000 2.093 178 L HA -0.089 4.251 4.340 0.000 0.000 0.208 178 L C 2.140 178.857 176.870 -0.254 0.000 1.085 178 L CA 0.933 55.632 54.840 -0.236 0.000 0.755 178 L CB -0.124 41.747 42.059 -0.313 0.000 0.904 178 L HN 0.081 nan 8.230 nan 0.000 0.435 179 L N -0.047 121.002 121.223 -0.290 0.000 2.131 179 L HA -0.252 4.088 4.340 0.000 0.000 0.210 179 L C 2.646 179.425 176.870 -0.152 0.000 1.092 179 L CA 1.505 56.217 54.840 -0.212 0.000 0.759 179 L CB -0.627 41.334 42.059 -0.163 0.000 0.903 179 L HN 0.331 nan 8.230 nan 0.000 0.435 180 K N 0.143 120.449 120.400 -0.155 0.000 2.148 180 K HA -0.102 4.218 4.320 0.000 0.000 0.204 180 K C 1.732 178.262 176.600 -0.116 0.000 1.050 180 K CA 1.061 57.266 56.287 -0.135 0.000 0.942 180 K CB 0.253 32.649 32.500 -0.173 0.000 0.724 180 K HN 0.179 nan 8.250 nan 0.000 0.446 181 V N 1.193 121.037 119.914 -0.117 0.000 3.354 181 V HA -0.075 4.045 4.120 0.000 0.000 0.258 181 V C 1.969 178.010 176.094 -0.088 0.000 1.159 181 V CA 0.455 62.702 62.300 -0.089 0.000 1.125 181 V CB 0.003 31.781 31.823 -0.074 0.000 0.774 181 V HN 0.280 nan 8.190 nan 0.000 0.464 182 L N -0.260 120.900 121.223 -0.105 0.000 2.131 182 L HA -0.058 4.282 4.340 0.000 0.000 0.210 182 L C 1.478 178.291 176.870 -0.094 0.000 1.092 182 L CA 1.792 56.570 54.840 -0.103 0.000 0.759 182 L CB 0.004 41.994 42.059 -0.114 0.000 0.903 182 L HN 0.292 nan 8.230 nan 0.000 0.435 183 K N -1.833 118.517 120.400 -0.083 0.000 2.400 183 K HA 0.400 4.720 4.320 0.000 0.000 0.249 183 K C 0.379 176.944 176.600 -0.057 0.000 1.069 183 K CA -0.204 56.041 56.287 -0.069 0.000 0.965 183 K CB 1.510 33.976 32.500 -0.057 0.000 1.365 183 K HN -0.158 nan 8.250 nan 0.000 0.539 184 S N 0.350 116.026 115.700 -0.040 0.000 3.749 184 S HA -0.154 4.316 4.470 0.000 0.000 0.348 184 S C -0.520 174.076 174.600 -0.006 0.000 1.045 184 S CA 0.780 58.966 58.200 -0.023 0.000 1.051 184 S CB -1.243 61.939 63.200 -0.030 0.000 0.898 184 S HN 0.503 nan 8.310 nan 0.000 0.472 185 K N 1.505 121.907 120.400 0.003 0.000 2.293 185 K HA 0.372 4.692 4.320 0.000 0.000 0.267 185 K C -0.151 176.513 176.600 0.107 0.000 1.010 185 K CA -0.693 55.615 56.287 0.036 0.000 0.875 185 K CB 0.706 33.196 32.500 -0.016 0.000 1.106 185 K HN 0.272 nan 8.250 nan 0.000 0.450 186 K N 5.023 125.498 120.400 0.124 0.000 2.234 186 K HA 0.139 4.459 4.320 0.000 0.000 0.282 186 K C -0.593 176.111 176.600 0.174 0.000 1.039 186 K CA -0.688 55.669 56.287 0.118 0.000 0.928 186 K CB 0.686 33.232 32.500 0.077 0.000 1.039 186 K HN 0.403 nan 8.250 nan 0.000 0.470 187 L N 6.386 127.701 121.223 0.152 0.000 2.282 187 L HA 0.264 4.604 4.340 0.000 0.000 0.287 187 L C -0.293 176.596 176.870 0.032 0.000 1.075 187 L CA -0.034 54.878 54.840 0.120 0.000 0.839 187 L CB 0.226 42.363 42.059 0.129 0.000 1.219 187 L HN 0.787 nan 8.230 nan 0.000 0.434 188 R N 2.760 123.254 120.500 -0.012 0.000 2.679 188 R HA 0.410 4.751 4.340 0.000 0.000 0.269 188 R C 0.041 176.324 176.300 -0.027 0.000 1.076 188 R CA -0.035 56.058 56.100 -0.011 0.000 1.160 188 R CB 0.785 31.072 30.300 -0.021 0.000 1.054 188 R HN 0.740 nan 8.270 nan 0.000 0.507 189 A N 0.186 122.999 122.820 -0.013 0.000 2.246 189 A HA 0.672 4.992 4.320 0.000 0.000 0.291 189 A C 0.436 178.006 177.584 -0.024 0.000 1.103 189 A CA 0.409 52.435 52.037 -0.017 0.000 0.844 189 A CB 0.418 19.415 19.000 -0.006 0.000 1.136 189 A HN 0.823 nan 8.150 nan 0.000 0.500 190 G N -0.681 108.104 108.800 -0.025 0.000 2.592 190 G HA2 -0.097 3.863 3.960 0.000 0.000 0.684 190 G HA3 -0.097 3.863 3.960 0.000 0.000 0.684 190 G C 0.202 175.089 174.900 -0.021 0.000 1.291 190 G CA 0.088 45.175 45.100 -0.022 0.000 0.891 190 G HN 0.765 nan 8.290 nan 0.000 0.544 191 K N 0.196 120.588 120.400 -0.013 0.000 2.211 191 K HA 0.020 4.340 4.320 0.000 0.000 0.203 191 K C 2.705 179.322 176.600 0.028 0.000 1.050 191 K CA 1.421 57.714 56.287 0.010 0.000 0.945 191 K CB -0.271 32.227 32.500 -0.004 0.000 0.732 191 K HN 0.745 nan 8.250 nan 0.000 0.451 192 G N 2.244 111.039 108.800 -0.007 0.000 2.450 192 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 192 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 192 G C 1.187 176.059 174.900 -0.046 0.000 1.130 192 G CA 0.769 45.854 45.100 -0.025 0.000 0.760 192 G HN 0.267 nan 8.290 nan 0.000 0.557 193 K N -0.774 119.593 120.400 -0.054 0.000 2.103 193 K HA -0.146 4.174 4.320 0.000 0.000 0.207 193 K C 2.184 178.776 176.600 -0.014 0.000 1.048 193 K CA 1.224 57.455 56.287 -0.093 0.000 0.930 193 K CB -0.332 32.110 32.500 -0.096 0.000 0.716 193 K HN 0.337 nan 8.250 nan 0.000 0.444 194 Y N 2.239 122.478 120.300 -0.101 0.000 2.181 194 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 194 Y C 2.061 177.913 175.900 -0.080 0.000 1.146 194 Y CA 1.374 59.424 58.100 -0.083 0.000 1.164 194 Y CB 0.049 38.471 38.460 -0.064 0.000 0.982 194 Y HN -0.051 nan 8.280 nan 0.000 0.515 195 R N 0.503 120.954 120.500 -0.081 0.000 2.056 195 R HA -0.057 4.283 4.340 0.000 0.000 0.227 195 R C 0.858 177.070 176.300 -0.147 0.000 1.149 195 R CA 1.797 57.801 56.100 -0.159 0.000 0.937 195 R CB -1.061 29.185 30.300 -0.090 0.000 0.835 195 R HN 0.650 nan 8.270 nan 0.000 0.430 196 N N -2.683 115.948 118.700 -0.114 0.000 2.226 196 N HA -0.041 4.700 4.740 0.000 0.000 0.244 196 N C 0.379 175.831 175.510 -0.096 0.000 1.449 196 N CA -0.035 52.953 53.050 -0.105 0.000 1.568 196 N CB -0.627 37.824 38.487 -0.060 0.000 1.272 196 N HN 0.036 nan 8.380 nan 0.000 0.782 197 R N 0.720 121.162 120.500 -0.098 0.000 2.313 197 R HA 0.192 4.532 4.340 0.000 0.000 0.199 197 R C 1.776 177.999 176.300 -0.129 0.000 0.958 197 R CA 0.216 56.273 56.100 -0.072 0.000 1.047 197 R CB 0.088 30.363 30.300 -0.041 0.000 0.955 197 R HN 0.287 nan 8.270 nan 0.000 0.481 198 R N 0.663 120.981 120.500 -0.304 0.000 2.096 198 R HA -0.125 4.215 4.340 0.000 0.000 0.240 198 R C -0.014 175.955 176.300 -0.551 0.000 1.139 198 R CA 1.206 56.982 56.100 -0.540 0.000 0.952 198 R CB 0.196 29.938 30.300 -0.931 0.000 0.854 198 R HN 0.091 nan 8.270 nan 0.000 0.436 199 W N 0.159 121.466 121.300 0.010 0.000 2.551 199 W HA 0.357 5.017 4.660 0.000 0.000 0.330 199 W C -0.414 176.111 176.519 0.010 0.000 1.063 199 W CA -0.873 56.477 57.345 0.008 0.000 1.222 199 W CB 1.269 30.732 29.460 0.004 0.000 1.349 199 W HN -0.131 nan 8.180 nan 0.000 0.536 200 T N 3.054 117.734 114.554 0.209 0.000 2.829 200 T HA 0.469 4.819 4.350 0.000 0.000 0.280 200 T C -0.469 174.310 174.700 0.132 0.000 0.999 200 T CA -0.386 61.796 62.100 0.137 0.000 0.983 200 T CB 1.242 70.164 68.868 0.090 0.000 0.968 200 T HN 0.457 nan 8.240 nan 0.000 0.446 201 Q N 3.406 123.265 119.800 0.097 0.000 2.399 201 Q HA 0.663 5.003 4.340 0.000 0.000 0.276 201 Q C -0.633 175.390 176.000 0.038 0.000 1.098 201 Q CA -1.267 54.573 55.803 0.061 0.000 0.827 201 Q CB 1.966 30.732 28.738 0.047 0.000 1.386 201 Q HN 0.499 nan 8.270 nan 0.000 0.443 202 R N 0.634 121.140 120.500 0.009 0.000 2.560 202 R HA 0.415 4.755 4.340 0.000 0.000 0.270 202 R C -0.359 175.938 176.300 -0.005 0.000 1.074 202 R CA -0.768 55.328 56.100 -0.006 0.000 1.140 202 R CB 0.687 30.961 30.300 -0.042 0.000 1.073 202 R HN 0.397 nan 8.270 nan 0.000 0.527 203 R N 0.867 121.371 120.500 0.007 0.000 2.295 203 R HA 0.287 4.628 4.340 0.000 0.000 0.324 203 R C 0.138 176.465 176.300 0.045 0.000 0.968 203 R CA -0.284 55.839 56.100 0.038 0.000 0.837 203 R CB 1.710 32.052 30.300 0.071 0.000 1.133 203 R HN 0.899 nan 8.270 nan 0.000 0.450 204 G N 3.775 112.605 108.800 0.049 0.000 3.387 204 G HA2 0.310 4.270 3.960 0.000 0.000 0.195 204 G HA3 0.310 4.270 3.960 0.000 0.000 0.195 204 G C -2.313 172.725 174.900 0.230 0.000 1.853 204 G CA -0.509 44.627 45.100 0.060 0.000 0.879 204 G HN 0.289 nan 8.290 nan 0.000 0.651 205 P HA 0.324 nan 4.420 nan 0.000 0.269 205 P C -0.849 176.519 177.300 0.114 0.000 1.215 205 P CA -0.019 63.223 63.100 0.237 0.000 0.780 205 P CB 0.998 32.822 31.700 0.206 0.000 0.898 206 L N 3.418 124.661 121.223 0.033 0.000 2.365 206 L HA 0.567 4.907 4.340 0.000 0.000 0.273 206 L C -1.333 175.462 176.870 -0.125 0.000 1.000 206 L CA -0.536 54.265 54.840 -0.066 0.000 0.819 206 L CB 2.012 43.991 42.059 -0.133 0.000 1.284 206 L HN 0.047 nan 8.230 nan 0.000 0.418 207 V N 5.170 125.043 119.914 -0.069 0.000 2.604 207 V HA 0.644 4.764 4.120 0.000 0.000 0.305 207 V C -0.703 175.378 176.094 -0.021 0.000 1.043 207 V CA -0.693 61.572 62.300 -0.059 0.000 0.888 207 V CB 2.044 33.890 31.823 0.038 0.000 0.995 207 V HN 0.533 nan 8.190 nan 0.000 0.429 208 V N 4.649 124.541 119.914 -0.037 0.000 2.540 208 V HA 0.514 4.634 4.120 0.000 0.000 0.302 208 V C -1.133 175.020 176.094 0.098 0.000 1.035 208 V CA -0.741 61.593 62.300 0.057 0.000 0.873 208 V CB 1.700 33.574 31.823 0.085 0.000 0.992 208 V HN 0.772 nan 8.190 nan 0.000 0.428 209 Y N 2.129 122.496 120.300 0.112 0.000 2.562 209 Y HA 0.657 5.207 4.550 0.000 0.000 0.343 209 Y C 0.950 176.916 175.900 0.111 0.000 1.025 209 Y CA -0.100 58.063 58.100 0.106 0.000 1.082 209 Y CB 2.442 40.942 38.460 0.067 0.000 1.264 209 Y HN 0.609 nan 8.280 nan 0.000 0.478 210 A N 1.977 124.638 122.820 -0.266 0.000 2.072 210 A HA 0.048 4.369 4.320 0.000 0.000 0.216 210 A C 0.539 178.222 177.584 0.164 0.000 1.156 210 A CA 0.329 52.360 52.037 -0.009 0.000 0.701 210 A CB -0.338 18.613 19.000 -0.081 0.000 0.816 210 A HN 0.758 nan 8.150 nan 0.000 0.458 211 E N 0.490 120.919 120.200 0.383 0.000 2.313 211 E HA 0.119 4.469 4.350 0.000 0.000 0.276 211 E C -0.148 176.550 176.600 0.163 0.000 1.031 211 E CA -0.321 56.234 56.400 0.258 0.000 0.857 211 E CB 0.594 30.450 29.700 0.260 0.000 1.040 211 E HN 0.333 nan 8.360 nan 0.000 0.408 212 D N 3.067 123.529 120.400 0.103 0.000 2.218 212 D HA -0.177 4.463 4.640 0.000 0.000 0.204 212 D C 1.285 177.621 176.300 0.060 0.000 0.976 212 D CA 0.863 54.907 54.000 0.073 0.000 0.853 212 D CB 0.099 40.931 40.800 0.053 0.000 0.939 212 D HN 0.428 nan 8.370 nan 0.000 0.481 213 N N 0.499 119.232 118.700 0.055 0.000 2.166 213 N HA -0.070 4.670 4.740 0.000 0.000 0.186 213 N C 0.549 176.076 175.510 0.028 0.000 1.019 213 N CA 1.442 54.511 53.050 0.032 0.000 0.856 213 N CB 0.327 38.824 38.487 0.016 0.000 0.993 213 N HN 0.247 nan 8.380 nan 0.000 0.426 214 G N -1.291 107.534 108.800 0.042 0.000 2.326 214 G HA2 0.157 4.117 3.960 0.000 0.000 0.413 214 G HA3 0.157 4.117 3.960 0.000 0.000 0.413 214 G C -0.874 174.046 174.900 0.033 0.000 1.444 214 G CA -0.553 44.570 45.100 0.038 0.000 1.002 214 G HN 0.500 nan 8.290 nan 0.000 0.649 215 I N -0.853 119.744 120.570 0.045 0.000 2.932 215 I HA 0.414 4.584 4.170 0.000 0.000 0.295 215 I C 1.166 177.271 176.117 -0.019 0.000 1.227 215 I CA -0.581 60.747 61.300 0.046 0.000 1.429 215 I CB 0.486 38.517 38.000 0.053 0.000 1.339 215 I HN 1.005 nan 8.210 nan 0.000 0.589 216 V N 7.290 127.175 119.914 -0.048 0.000 2.425 216 V HA 0.026 4.146 4.120 0.000 0.000 0.276 216 V C 1.573 177.645 176.094 -0.038 0.000 1.017 216 V CA 0.253 62.491 62.300 -0.103 0.000 1.062 216 V CB -0.331 31.415 31.823 -0.129 0.000 0.997 216 V HN 1.047 nan 8.190 nan 0.000 0.476 217 K N 6.060 126.433 120.400 -0.044 0.000 2.097 217 K HA -0.073 4.247 4.320 0.000 0.000 0.205 217 K C 1.833 178.423 176.600 -0.015 0.000 1.050 217 K CA 1.529 57.802 56.287 -0.023 0.000 0.938 217 K CB -0.369 32.115 32.500 -0.027 0.000 0.718 217 K HN 0.681 nan 8.250 nan 0.000 0.442 218 A N 1.884 124.692 122.820 -0.021 0.000 1.902 218 A HA -0.069 4.251 4.320 0.000 0.000 0.217 218 A C 2.180 179.765 177.584 0.001 0.000 1.181 218 A CA 0.997 53.027 52.037 -0.011 0.000 0.623 218 A CB -0.391 18.600 19.000 -0.016 0.000 0.818 218 A HN 0.290 nan 8.150 nan 0.000 0.443 219 L N -0.730 120.498 121.223 0.007 0.000 2.341 219 L HA 0.039 4.379 4.340 0.000 0.000 0.214 219 L C 2.386 179.268 176.870 0.021 0.000 1.115 219 L CA 1.079 55.933 54.840 0.023 0.000 0.820 219 L CB -0.880 41.203 42.059 0.041 0.000 0.944 219 L HN 0.436 nan 8.230 nan 0.000 0.452 220 R N 0.410 120.919 120.500 0.015 0.000 2.152 220 R HA -0.143 4.197 4.340 0.000 0.000 0.232 220 R C 1.507 177.813 176.300 0.010 0.000 1.117 220 R CA 0.932 57.041 56.100 0.015 0.000 0.981 220 R CB -0.097 30.210 30.300 0.012 0.000 0.870 220 R HN 0.513 nan 8.270 nan 0.000 0.451 221 N N 0.287 118.990 118.700 0.005 0.000 2.396 221 N HA -0.072 4.668 4.740 0.000 0.000 0.180 221 N C 0.375 175.881 175.510 -0.006 0.000 1.028 221 N CA 0.337 53.386 53.050 -0.001 0.000 0.893 221 N CB 0.110 38.595 38.487 -0.004 0.000 0.967 221 N HN -0.041 nan 8.380 nan 0.000 0.440 222 V N 4.309 124.222 119.914 -0.002 0.000 2.788 222 V HA -0.002 4.118 4.120 0.000 0.000 0.307 222 V C -1.849 174.233 176.094 -0.020 0.000 1.069 222 V CA -0.819 61.473 62.300 -0.013 0.000 1.173 222 V CB 0.625 32.444 31.823 -0.006 0.000 0.925 222 V HN 0.150 nan 8.190 nan 0.000 0.492 223 P HA 0.136 nan 4.420 nan 0.000 0.267 223 P C 0.754 178.035 177.300 -0.032 0.000 1.209 223 P CA 1.098 64.173 63.100 -0.042 0.000 0.763 223 P CB 0.648 32.308 31.700 -0.067 0.000 0.816 224 G N 1.696 110.489 108.800 -0.012 0.000 2.162 224 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 224 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 224 G C 0.092 175.003 174.900 0.018 0.000 0.976 224 G CA 0.031 45.131 45.100 0.001 0.000 0.655 224 G HN 0.646 nan 8.290 nan 0.000 0.533 225 V N 0.065 119.989 119.914 0.017 0.000 2.953 225 V HA 0.688 4.809 4.120 0.000 0.000 0.304 225 V C 0.089 176.202 176.094 0.033 0.000 1.073 225 V CA -0.287 62.032 62.300 0.031 0.000 1.064 225 V CB 1.684 33.523 31.823 0.026 0.000 1.047 225 V HN 0.307 nan 8.190 nan 0.000 0.478 226 E N 1.777 121.998 120.200 0.035 0.000 2.367 226 E HA 0.464 4.815 4.350 0.000 0.000 0.273 226 E C -1.114 175.503 176.600 0.028 0.000 0.903 226 E CA -0.382 56.038 56.400 0.033 0.000 0.764 226 E CB 2.193 31.915 29.700 0.036 0.000 1.252 226 E HN 0.726 nan 8.360 nan 0.000 0.446 227 T N -0.089 114.486 114.554 0.035 0.000 2.893 227 T HA 0.828 5.179 4.350 0.000 0.000 0.293 227 T C -1.420 173.313 174.700 0.055 0.000 1.027 227 T CA -0.262 61.865 62.100 0.045 0.000 0.988 227 T CB 1.156 70.055 68.868 0.052 0.000 1.043 227 T HN 0.518 nan 8.240 nan 0.000 0.461 228 A N 3.662 126.526 122.820 0.073 0.000 2.593 228 A HA 0.860 5.180 4.320 0.000 0.000 0.290 228 A C -1.287 176.371 177.584 0.124 0.000 1.126 228 A CA -0.924 51.164 52.037 0.085 0.000 0.695 228 A CB 1.452 20.494 19.000 0.070 0.000 1.290 228 A HN 0.745 nan 8.150 nan 0.000 0.414 229 N N -0.477 118.297 118.700 0.123 0.000 2.362 229 N HA 0.425 5.165 4.740 0.000 0.000 0.299 229 N C 1.193 176.781 175.510 0.130 0.000 1.170 229 N CA -0.516 52.618 53.050 0.141 0.000 0.825 229 N CB 1.728 40.292 38.487 0.129 0.000 1.299 229 N HN 0.272 nan 8.380 nan 0.000 0.502 230 V N 0.593 120.586 119.914 0.132 0.000 2.407 230 V HA -0.202 3.918 4.120 0.000 0.000 0.248 230 V C 2.290 178.426 176.094 0.070 0.000 1.055 230 V CA 2.191 64.561 62.300 0.115 0.000 1.049 230 V CB -1.072 30.803 31.823 0.085 0.000 0.662 230 V HN 0.795 nan 8.190 nan 0.000 0.455 231 A N 0.805 123.662 122.820 0.061 0.000 1.978 231 A HA -0.127 4.193 4.320 0.000 0.000 0.220 231 A C 1.978 179.591 177.584 0.048 0.000 1.170 231 A CA 1.976 54.041 52.037 0.046 0.000 0.636 231 A CB -0.403 18.624 19.000 0.046 0.000 0.810 231 A HN 0.761 nan 8.150 nan 0.000 0.448 232 S N -1.245 114.491 115.700 0.061 0.000 2.740 232 S HA 0.578 5.048 4.470 0.000 0.000 0.244 232 S C -0.209 174.432 174.600 0.068 0.000 1.101 232 S CA -0.644 57.591 58.200 0.058 0.000 1.123 232 S CB -0.514 62.719 63.200 0.054 0.000 1.012 232 S HN 0.249 nan 8.310 nan 0.000 0.491 233 L N 2.882 124.152 121.223 0.077 0.000 2.439 233 L HA 0.420 4.760 4.340 0.000 0.000 0.269 233 L C 0.357 177.267 176.870 0.066 0.000 1.179 233 L CA -0.119 54.773 54.840 0.088 0.000 0.828 233 L CB 0.377 42.508 42.059 0.120 0.000 1.106 233 L HN 0.623 nan 8.230 nan 0.000 0.467 234 N N 0.453 119.195 118.700 0.069 0.000 2.902 234 N HA 0.251 4.991 4.740 0.000 0.000 0.268 234 N C 0.197 175.750 175.510 0.073 0.000 1.450 234 N CA -0.983 52.105 53.050 0.062 0.000 0.819 234 N CB 0.630 39.150 38.487 0.055 0.000 1.540 234 N HN 0.353 nan 8.380 nan 0.000 0.545 235 L N -0.071 121.198 121.223 0.077 0.000 2.083 235 L HA 0.041 4.381 4.340 0.000 0.000 0.209 235 L C 1.141 178.081 176.870 0.116 0.000 1.083 235 L CA 1.700 56.596 54.840 0.093 0.000 0.752 235 L CB -0.751 41.377 42.059 0.114 0.000 0.899 235 L HN 0.667 nan 8.230 nan 0.000 0.433 236 L N 0.001 121.305 121.223 0.135 0.000 2.141 236 L HA -0.185 4.155 4.340 0.000 0.000 0.209 236 L C 2.854 179.790 176.870 0.110 0.000 1.094 236 L CA 1.288 56.227 54.840 0.166 0.000 0.763 236 L CB -0.707 41.453 42.059 0.168 0.000 0.908 236 L HN 0.316 nan 8.230 nan 0.000 0.437 237 Q N -0.874 118.977 119.800 0.084 0.000 2.016 237 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 237 Q C 2.193 178.217 176.000 0.041 0.000 0.978 237 Q CA 1.147 56.985 55.803 0.059 0.000 0.833 237 Q CB -0.483 28.287 28.738 0.053 0.000 0.895 237 Q HN 0.349 nan 8.270 nan 0.000 0.427 238 L N -0.508 120.748 121.223 0.055 0.000 2.156 238 L HA 0.069 4.409 4.340 0.000 0.000 0.208 238 L C 0.742 177.633 176.870 0.036 0.000 1.095 238 L CA 0.855 55.725 54.840 0.049 0.000 0.770 238 L CB -0.852 41.259 42.059 0.087 0.000 0.914 238 L HN 0.023 nan 8.230 nan 0.000 0.439 239 A N 0.085 122.928 122.820 0.040 0.000 2.815 239 A HA 0.590 4.910 4.320 0.000 0.000 0.318 239 A C -2.506 175.074 177.584 -0.007 0.000 1.186 239 A CA -0.954 51.087 52.037 0.007 0.000 0.754 239 A CB 0.482 19.470 19.000 -0.021 0.000 1.151 239 A HN -0.086 nan 8.150 nan 0.000 0.452 240 P HA 0.402 nan 4.420 nan 0.000 0.276 240 P C 1.107 178.328 177.300 -0.132 0.000 1.235 240 P CA 1.556 64.669 63.100 0.021 0.000 0.772 240 P CB 1.229 32.963 31.700 0.057 0.000 0.871 241 G N 3.508 112.081 108.800 -0.379 0.000 2.159 241 G HA2 -0.125 3.835 3.960 0.000 0.000 0.256 241 G HA3 -0.125 3.835 3.960 0.000 0.000 0.256 241 G C 0.737 174.942 174.900 -1.160 0.000 0.977 241 G CA 0.291 44.974 45.100 -0.695 0.000 0.652 241 G HN 0.890 nan 8.290 nan 0.000 0.531 242 A N -1.879 120.241 122.820 -1.167 0.000 2.979 242 A HA -0.282 4.038 4.320 0.000 0.000 0.260 242 A C 0.377 177.623 177.584 -0.565 0.000 1.282 242 A CA 2.396 53.886 52.037 -0.912 0.000 0.971 242 A CB -2.295 15.973 19.000 -1.220 0.000 1.124 242 A HN 2.145 nan 8.150 nan 0.000 0.826 243 H N 0.259 119.079 119.070 -0.417 0.000 2.640 243 H HA 0.578 5.134 4.556 0.000 0.000 0.297 243 H C 0.703 175.961 175.328 -0.116 0.000 1.073 243 H CA -0.382 55.541 56.048 -0.209 0.000 1.305 243 H CB 0.315 30.006 29.762 -0.119 0.000 1.404 243 H HN 0.627 nan 8.280 nan 0.000 0.459 244 L N 1.959 123.264 121.223 0.137 0.000 2.456 244 L HA 0.602 4.942 4.340 0.000 0.000 0.257 244 L C 0.618 177.517 176.870 0.049 0.000 1.162 244 L CA -0.166 54.714 54.840 0.067 0.000 0.808 244 L CB 0.800 42.892 42.059 0.056 0.000 1.136 244 L HN 0.881 nan 8.230 nan 0.000 0.466 245 G N 0.509 109.320 108.800 0.018 0.000 2.392 245 G HA2 -0.191 3.770 3.960 0.000 0.000 0.215 245 G HA3 -0.191 3.770 3.960 0.000 0.000 0.215 245 G C -0.032 174.787 174.900 -0.136 0.000 1.097 245 G CA -0.020 45.066 45.100 -0.022 0.000 0.840 245 G HN 0.951 nan 8.290 nan 0.000 0.492 246 R N -0.634 119.788 120.500 -0.129 0.000 2.490 246 R HA 0.588 4.929 4.340 0.000 0.000 0.278 246 R C -0.039 176.102 176.300 -0.265 0.000 1.069 246 R CA -0.771 55.188 56.100 -0.235 0.000 1.080 246 R CB 0.362 30.640 30.300 -0.038 0.000 1.030 246 R HN 0.197 nan 8.270 nan 0.000 0.491 247 F N 4.175 123.817 119.950 -0.515 0.000 2.504 247 F HA 0.254 4.781 4.527 0.000 0.000 0.369 247 F C -0.495 175.200 175.800 -0.175 0.000 1.082 247 F CA 0.342 58.182 58.000 -0.267 0.000 1.216 247 F CB 0.782 39.722 39.000 -0.099 0.000 1.108 247 F HN 0.134 nan 8.300 nan 0.000 0.554 248 V N 7.421 126.785 119.914 -0.916 0.000 3.078 248 V HA 0.568 4.689 4.120 0.000 0.000 0.311 248 V C -0.890 174.657 176.094 -0.912 0.000 1.138 248 V CA -0.900 60.931 62.300 -0.780 0.000 1.007 248 V CB 2.411 33.703 31.823 -0.886 0.000 1.045 248 V HN 0.589 nan 8.190 nan 0.000 0.432 249 I N 4.040 124.248 120.570 -0.603 0.000 2.418 249 I HA 0.416 4.586 4.170 0.000 0.000 0.287 249 I C -1.351 174.556 176.117 -0.349 0.000 1.008 249 I CA -0.309 60.758 61.300 -0.387 0.000 1.104 249 I CB 1.653 39.570 38.000 -0.139 0.000 1.264 249 I HN 0.592 nan 8.210 nan 0.000 0.438 250 W N 4.341 125.593 121.300 -0.081 0.000 2.520 250 W HA 0.455 5.115 4.660 0.000 0.000 0.323 250 W C 0.393 176.853 176.519 -0.098 0.000 1.062 250 W CA -0.603 56.726 57.345 -0.027 0.000 1.215 250 W CB 1.678 31.222 29.460 0.141 0.000 1.340 250 W HN 0.291 nan 8.180 nan 0.000 0.516 251 T N 1.311 115.911 114.554 0.077 0.000 2.868 251 T HA -0.042 4.308 4.350 0.000 0.000 0.292 251 T C 1.184 175.887 174.700 0.005 0.000 1.028 251 T CA -0.336 61.710 62.100 -0.090 0.000 1.059 251 T CB 1.303 69.873 68.868 -0.497 0.000 0.991 251 T HN 0.617 nan 8.240 nan 0.000 0.531 252 E N 1.075 121.263 120.200 -0.021 0.000 2.077 252 E HA -0.135 4.216 4.350 0.000 0.000 0.193 252 E C 2.225 178.878 176.600 0.089 0.000 0.989 252 E CA 1.071 57.490 56.400 0.032 0.000 0.800 252 E CB -0.197 29.507 29.700 0.008 0.000 0.746 252 E HN 0.720 nan 8.360 nan 0.000 0.452 253 A N 0.942 123.774 122.820 0.020 0.000 1.969 253 A HA -0.034 4.286 4.320 0.000 0.000 0.218 253 A C 2.337 179.924 177.584 0.005 0.000 1.169 253 A CA 1.518 53.562 52.037 0.012 0.000 0.635 253 A CB -0.619 18.378 19.000 -0.004 0.000 0.810 253 A HN 0.415 nan 8.150 nan 0.000 0.445 254 A N -1.125 121.687 122.820 -0.013 0.000 1.877 254 A HA -0.027 4.293 4.320 0.000 0.000 0.216 254 A C 1.978 179.613 177.584 0.086 0.000 1.186 254 A CA 1.532 53.595 52.037 0.043 0.000 0.620 254 A CB -0.713 18.336 19.000 0.082 0.000 0.822 254 A HN 0.499 nan 8.150 nan 0.000 0.443 255 F N 0.622 120.532 119.950 -0.066 0.000 2.126 255 F HA -0.134 4.393 4.527 0.000 0.000 0.299 255 F C 2.728 178.453 175.800 -0.125 0.000 1.096 255 F CA 2.010 59.925 58.000 -0.141 0.000 1.255 255 F CB -0.687 38.265 39.000 -0.081 0.000 0.997 255 F HN 0.226 nan 8.300 nan 0.000 0.479 256 T N -0.881 113.675 114.554 0.002 0.000 2.915 256 T HA -0.145 4.205 4.350 0.000 0.000 0.269 256 T C 2.065 176.704 174.700 -0.102 0.000 1.071 256 T CA 1.272 63.333 62.100 -0.064 0.000 1.132 256 T CB -0.129 68.738 68.868 -0.002 0.000 0.878 256 T HN 0.180 nan 8.240 nan 0.000 0.479 257 K N 0.194 120.544 120.400 -0.083 0.000 2.305 257 K HA 0.196 4.516 4.320 0.000 0.000 0.199 257 K C 2.050 178.575 176.600 -0.124 0.000 1.047 257 K CA 0.322 56.564 56.287 -0.076 0.000 0.976 257 K CB -0.130 32.351 32.500 -0.031 0.000 0.765 257 K HN 0.284 nan 8.250 nan 0.000 0.474 258 L N 1.239 122.336 121.223 -0.210 0.000 2.191 258 L HA -0.214 4.126 4.340 0.000 0.000 0.212 258 L C 1.038 177.718 176.870 -0.318 0.000 1.103 258 L CA 1.567 56.213 54.840 -0.325 0.000 0.769 258 L CB -0.097 41.615 42.059 -0.578 0.000 0.908 258 L HN 0.133 nan 8.230 nan 0.000 0.438 259 D N -0.360 119.878 120.400 -0.269 0.000 2.133 259 D HA -0.194 4.446 4.640 0.000 0.000 0.195 259 D C 0.627 176.803 176.300 -0.208 0.000 0.997 259 D CA 1.083 54.935 54.000 -0.246 0.000 0.840 259 D CB -0.063 40.623 40.800 -0.191 0.000 0.947 259 D HN 0.517 nan 8.370 nan 0.000 0.452 260 Q N -0.093 119.611 119.800 -0.160 0.000 2.352 260 Q HA 0.413 4.753 4.340 0.000 0.000 0.260 260 Q C -0.064 175.832 176.000 -0.172 0.000 0.976 260 Q CA -0.252 55.468 55.803 -0.138 0.000 0.881 260 Q CB 1.290 29.977 28.738 -0.085 0.000 1.235 260 Q HN 0.103 nan 8.270 nan 0.000 0.419 296 Q N 2.919 122.746 119.800 0.045 0.000 2.533 296 Q HA 0.656 4.997 4.340 0.000 0.000 0.251 296 Q C -1.025 174.998 176.000 0.037 0.000 0.966 296 Q CA -0.130 55.696 55.803 0.037 0.000 0.714 296 Q CB 2.080 30.834 28.738 0.027 0.000 1.284 296 Q HN 0.550 nan 8.270 nan 0.000 0.478 297 S N 0.329 116.049 115.700 0.033 0.000 2.643 297 S HA 0.974 5.444 4.470 0.000 0.000 0.266 297 S C -0.803 173.814 174.600 0.027 0.000 1.130 297 S CA -0.275 57.943 58.200 0.030 0.000 0.817 297 S CB 1.459 64.681 63.200 0.036 0.000 1.107 297 S HN 0.991 nan 8.310 nan 0.000 0.471 298 A N 0.273 123.107 122.820 0.024 0.000 2.814 298 A HA 0.262 4.582 4.320 0.000 0.000 0.252 298 A C 0.763 178.357 177.584 0.017 0.000 1.094 298 A CA -0.298 51.752 52.037 0.022 0.000 0.598 298 A CB -1.737 17.278 19.000 0.024 0.000 1.668 298 A HN 1.494 nan 8.150 nan 0.000 0.825 299 I N 0.606 121.185 120.570 0.016 0.000 2.130 299 I HA -0.448 3.722 4.170 0.000 0.000 0.241 299 I C 2.498 178.619 176.117 0.008 0.000 1.023 299 I CA 2.689 63.996 61.300 0.012 0.000 1.293 299 I CB -0.764 37.243 38.000 0.012 0.000 1.001 299 I HN 0.744 nan 8.210 nan 0.000 0.407 300 R N -0.216 120.288 120.500 0.007 0.000 2.489 300 R HA -0.273 4.067 4.340 0.000 0.000 0.239 300 R C -0.513 175.786 176.300 -0.001 0.000 0.966 300 R CA 2.426 58.528 56.100 0.003 0.000 0.898 300 R CB -2.652 27.651 30.300 0.005 0.000 0.879 300 R HN 0.414 nan 8.270 nan 0.000 0.461 301 P HA -0.088 nan 4.420 nan 0.000 0.220 301 P C 0.976 178.273 177.300 -0.006 0.000 1.148 301 P CA 1.762 64.860 63.100 -0.003 0.000 0.803 301 P CB -0.038 31.662 31.700 -0.000 0.000 0.782 302 A N -0.153 122.666 122.820 -0.003 0.000 2.019 302 A HA -0.043 4.278 4.320 0.000 0.000 0.219 302 A C 2.235 179.814 177.584 -0.008 0.000 1.164 302 A CA 1.847 53.882 52.037 -0.003 0.000 0.644 302 A CB -1.608 17.392 19.000 0.001 0.000 0.805 302 A HN 0.309 nan 8.150 nan 0.000 0.449 303 G N -1.663 107.131 108.800 -0.010 0.000 3.042 303 G HA2 0.206 4.166 3.960 0.000 0.000 0.212 303 G HA3 0.206 4.166 3.960 0.000 0.000 0.212 303 G C 1.054 175.936 174.900 -0.030 0.000 1.166 303 G CA 0.300 45.389 45.100 -0.017 0.000 0.767 303 G HN 0.608 nan 8.290 nan 0.000 0.546 304 Q N -0.534 119.250 119.800 -0.026 0.000 2.194 304 Q HA 0.402 4.742 4.340 0.000 0.000 0.214 304 Q C 1.540 177.521 176.000 -0.033 0.000 0.838 304 Q CA 0.096 55.880 55.803 -0.033 0.000 0.972 304 Q CB 1.226 29.951 28.738 -0.022 0.000 1.131 304 Q HN 0.333 nan 8.270 nan 0.000 0.498 305 A N 0.585 123.388 122.820 -0.027 0.000 2.538 305 A HA 0.236 4.556 4.320 0.000 0.000 0.269 305 A C 0.578 178.147 177.584 -0.026 0.000 1.231 305 A CA 0.135 52.159 52.037 -0.023 0.000 0.948 305 A CB 0.369 19.362 19.000 -0.012 0.000 1.110 305 A HN 0.234 nan 8.150 nan 0.000 0.529 306 T N -4.979 109.551 114.554 -0.039 0.000 2.716 306 T HA 0.647 4.997 4.350 0.000 0.000 0.286 306 T C 0.165 174.812 174.700 -0.087 0.000 1.052 306 T CA 0.118 62.193 62.100 -0.042 0.000 1.024 306 T CB 1.424 70.280 68.868 -0.020 0.000 1.349 306 T HN 0.386 nan 8.240 nan 0.000 0.525 307 Q N -0.155 119.585 119.800 -0.100 0.000 1.339 307 Q HA -0.227 4.113 4.340 0.000 0.000 0.320 307 Q C 1.077 176.753 176.000 -0.540 0.000 0.961 307 Q CA 1.346 57.037 55.803 -0.187 0.000 0.777 307 Q CB -1.329 27.347 28.738 -0.104 0.000 3.941 307 Q HN 0.800 nan 8.270 nan 0.000 0.536 308 K N 0.579 120.683 120.400 -0.492 0.000 2.296 308 K HA 0.046 4.367 4.320 0.000 0.000 0.200 308 K C 1.832 178.206 176.600 -0.377 0.000 1.048 308 K CA 0.697 56.608 56.287 -0.627 0.000 0.966 308 K CB 0.009 32.392 32.500 -0.195 0.000 0.754 308 K HN 0.200 nan 8.250 nan 0.000 0.466 309 R N 0.300 120.663 120.500 -0.228 0.000 2.276 309 R HA -0.007 4.334 4.340 0.000 0.000 0.196 309 R C 1.562 177.808 176.300 -0.090 0.000 0.961 309 R CA 1.267 57.298 56.100 -0.114 0.000 1.024 309 R CB 0.230 30.488 30.300 -0.070 0.000 0.940 309 R HN 0.255 nan 8.270 nan 0.000 0.480 310 T N -3.035 111.436 114.554 -0.137 0.000 3.069 310 T HA 0.083 4.433 4.350 0.000 0.000 0.252 310 T C 1.192 175.909 174.700 0.027 0.000 1.053 310 T CA -0.047 62.026 62.100 -0.045 0.000 0.964 310 T CB -0.026 68.823 68.868 -0.030 0.000 1.005 310 T HN 0.091 nan 8.240 nan 0.000 0.532 311 H N 1.517 120.589 119.070 0.003 0.000 2.389 311 H HA 0.103 4.659 4.556 0.000 0.000 0.299 311 H C 2.373 177.702 175.328 0.003 0.000 1.081 311 H CA 0.968 57.017 56.048 0.003 0.000 1.345 311 H CB -0.547 29.216 29.762 0.003 0.000 1.393 311 H HN 0.318 nan 8.280 nan 0.000 0.520 312 V N 0.912 120.895 119.914 0.114 0.000 2.307 312 V HA -0.194 3.927 4.120 0.000 0.000 0.245 312 V C 2.731 178.852 176.094 0.045 0.000 1.045 312 V CA 1.275 63.613 62.300 0.063 0.000 1.024 312 V CB -0.773 31.072 31.823 0.037 0.000 0.651 312 V HN 0.251 nan 8.190 nan 0.000 0.449 313 L N -0.361 120.883 121.223 0.036 0.000 2.131 313 L HA -0.162 4.178 4.340 0.000 0.000 0.210 313 L C 2.541 179.426 176.870 0.025 0.000 1.092 313 L CA 1.581 56.435 54.840 0.024 0.000 0.759 313 L CB -0.671 41.397 42.059 0.014 0.000 0.903 313 L HN 0.308 nan 8.230 nan 0.000 0.435 314 K N 0.665 121.086 120.400 0.035 0.000 2.362 314 K HA -0.105 4.215 4.320 0.000 0.000 0.200 314 K C 1.088 177.701 176.600 0.022 0.000 1.046 314 K CA 0.620 56.925 56.287 0.029 0.000 0.952 314 K CB -0.032 32.490 32.500 0.037 0.000 0.753 314 K HN 0.270 nan 8.250 nan 0.000 0.466 315 K N 1.645 122.059 120.400 0.022 0.000 3.218 315 K HA -0.076 4.245 4.320 0.000 0.000 0.267 315 K C -0.024 176.584 176.600 0.014 0.000 0.733 315 K CA 0.358 56.656 56.287 0.017 0.000 1.001 315 K CB -0.533 31.977 32.500 0.018 0.000 0.930 315 K HN 0.182 nan 8.250 nan 0.000 0.431 316 N N -0.534 118.173 118.700 0.012 0.000 3.427 316 N HA 0.327 5.067 4.740 0.000 0.000 0.313 316 N C -2.745 172.770 175.510 0.009 0.000 1.491 316 N CA -0.621 52.435 53.050 0.010 0.000 0.870 316 N CB 1.825 40.317 38.487 0.009 0.000 1.763 316 N HN -0.007 nan 8.380 nan 0.000 0.502 317 P HA 0.575 nan 4.420 nan 0.000 0.328 317 P C -2.020 175.284 177.300 0.006 0.000 0.771 317 P CA -0.112 62.993 63.100 0.007 0.000 0.562 317 P CB 1.419 33.123 31.700 0.006 0.000 1.289 318 L N -1.785 119.441 121.223 0.006 0.000 2.469 318 L HA 0.825 5.165 4.340 0.000 0.000 0.256 318 L C 0.162 177.035 176.870 0.005 0.000 1.006 318 L CA -0.392 54.451 54.840 0.005 0.000 0.832 318 L CB 1.764 43.826 42.059 0.005 0.000 1.421 318 L HN 0.618 nan 8.230 nan 0.000 0.410 319 K N -0.218 120.185 120.400 0.005 0.000 5.911 319 K HA 0.156 4.476 4.320 0.000 0.000 0.799 319 K C -1.541 175.062 176.600 0.004 0.000 0.889 319 K CA -0.678 55.612 56.287 0.004 0.000 1.107 319 K CB 0.179 32.682 32.500 0.004 0.000 2.136 319 K HN 0.885 nan 8.250 nan 0.000 1.089 320 N N 1.342 120.045 118.700 0.004 0.000 5.488 320 N HA -0.147 4.593 4.740 0.000 0.000 0.373 320 N C -1.777 173.736 175.510 0.005 0.000 1.258 320 N CA 1.676 54.729 53.050 0.004 0.000 2.561 320 N CB -0.368 38.122 38.487 0.004 0.000 0.565 320 N HN 0.533 nan 8.380 nan 0.000 0.714 321 K N 0.824 121.227 120.400 0.005 0.000 1.310 321 K HA -0.062 4.258 4.320 0.000 0.000 1.056 321 K C -1.143 175.460 176.600 0.006 0.000 0.650 321 K CA -0.099 56.192 56.287 0.005 0.000 0.795 321 K CB -0.392 32.112 32.500 0.006 0.000 3.527 321 K HN 0.759 nan 8.250 nan 0.000 0.099 322 Q N -0.550 119.254 119.800 0.007 0.000 2.454 322 Q HA -0.188 4.152 4.340 0.000 0.000 0.307 322 Q C 0.188 176.194 176.000 0.009 0.000 1.430 322 Q CA 0.737 56.545 55.803 0.008 0.000 0.786 322 Q CB -1.789 26.953 28.738 0.007 0.000 1.115 322 Q HN 0.431 nan 8.270 nan 0.000 0.389 323 V N -0.517 119.404 119.914 0.011 0.000 3.966 323 V HA 0.176 4.297 4.120 0.000 0.000 0.135 323 V C 1.045 177.149 176.094 0.017 0.000 1.181 323 V CA 0.963 63.271 62.300 0.014 0.000 1.361 323 V CB 0.129 31.960 31.823 0.013 0.000 1.132 323 V HN 0.497 nan 8.190 nan 0.000 0.390 324 L N -2.994 118.242 121.223 0.022 0.000 2.726 324 L HA 0.313 4.653 4.340 0.000 0.000 0.287 324 L C 1.131 178.015 176.870 0.024 0.000 1.047 324 L CA 0.929 55.781 54.840 0.019 0.000 1.304 324 L CB 0.053 42.123 42.059 0.018 0.000 2.440 324 L HN 0.283 nan 8.230 nan 0.000 0.569 325 L N -0.645 120.597 121.223 0.033 0.000 2.379 325 L HA 0.239 4.579 4.340 0.000 0.000 0.190 325 L C 0.325 177.218 176.870 0.039 0.000 1.111 325 L CA -0.305 54.560 54.840 0.041 0.000 0.820 325 L CB -0.109 41.986 42.059 0.060 0.000 1.046 325 L HN -0.000 nan 8.230 nan 0.000 0.485 326 R N 1.921 122.450 120.500 0.047 0.000 3.868 326 R HA -0.177 4.163 4.340 0.000 0.000 0.119 326 R C -0.238 176.074 176.300 0.020 0.000 0.538 326 R CA 0.559 56.687 56.100 0.045 0.000 0.781 326 R CB -0.319 30.000 30.300 0.033 0.000 1.123 326 R HN 0.410 nan 8.270 nan 0.000 0.240 327 L N 1.374 122.601 121.223 0.006 0.000 4.061 327 L HA 0.069 4.410 4.340 0.000 0.000 0.403 327 L C -0.601 176.192 176.870 -0.128 0.000 1.233 327 L CA -0.544 54.274 54.840 -0.037 0.000 1.323 327 L CB 0.326 42.378 42.059 -0.011 0.000 1.460 327 L HN 0.519 nan 8.230 nan 0.000 0.601 328 N N 3.264 121.869 118.700 -0.159 0.000 2.395 328 N HA 0.418 5.158 4.740 0.000 0.000 0.246 328 N C -2.413 172.822 175.510 -0.457 0.000 1.246 328 N CA -0.068 52.722 53.050 -0.433 0.000 0.879 328 N CB 0.061 38.487 38.487 -0.102 0.000 1.098 328 N HN 0.132 nan 8.380 nan 0.000 0.444 329 P HA 0.140 nan 4.420 nan 0.000 0.332 329 P C -0.699 176.484 177.300 -0.195 0.000 1.138 329 P CA -0.379 62.486 63.100 -0.393 0.000 1.628 329 P CB 1.077 32.607 31.700 -0.284 0.000 2.496 330 Y N -0.962 119.274 120.300 -0.107 0.000 2.971 330 Y HA -0.308 4.242 4.550 0.000 0.000 0.501 330 Y C 1.842 177.752 175.900 0.017 0.000 0.836 330 Y CA 3.812 61.891 58.100 -0.036 0.000 3.259 330 Y CB -2.482 35.953 38.460 -0.041 0.000 0.697 330 Y HN 0.875 nan 8.280 nan 0.000 0.569 331 A N -0.575 122.375 122.820 0.218 0.000 5.684 331 A HA -0.401 3.919 4.320 0.000 0.000 0.306 331 A C 1.293 178.986 177.584 0.182 0.000 1.885 331 A CA 2.214 54.419 52.037 0.281 0.000 0.721 331 A CB -1.431 17.817 19.000 0.414 0.000 1.295 331 A HN 0.527 nan 8.150 nan 0.000 0.386 332 K N -0.733 119.756 120.400 0.148 0.000 2.367 332 K HA 0.263 4.583 4.320 0.000 0.000 0.195 332 K C 1.745 178.429 176.600 0.139 0.000 1.060 332 K CA 0.893 57.258 56.287 0.129 0.000 1.022 332 K CB 0.202 32.752 32.500 0.084 0.000 0.894 332 K HN 0.544 nan 8.250 nan 0.000 0.540 333 V N 0.609 120.609 119.914 0.142 0.000 2.343 333 V HA -0.224 3.896 4.120 0.000 0.000 0.247 333 V C 1.886 178.045 176.094 0.108 0.000 1.051 333 V CA 1.717 64.059 62.300 0.071 0.000 1.036 333 V CB -0.875 30.931 31.823 -0.028 0.000 0.654 333 V HN 0.136 nan 8.190 nan 0.000 0.451 334 F N 0.982 120.943 119.950 0.019 0.000 2.558 334 F HA 0.237 4.764 4.527 0.000 0.000 0.298 334 F C 2.324 178.125 175.800 0.001 0.000 1.119 334 F CA 0.796 58.802 58.000 0.010 0.000 1.451 334 F CB -0.372 38.635 39.000 0.012 0.000 1.091 334 F HN 0.128 nan 8.300 nan 0.000 0.563 335 A N -0.238 122.709 122.820 0.211 0.000 2.251 335 A HA 0.452 4.772 4.320 0.000 0.000 0.209 335 A C 2.001 179.632 177.584 0.079 0.000 1.187 335 A CA 0.820 52.920 52.037 0.106 0.000 0.823 335 A CB -0.687 18.373 19.000 0.100 0.000 0.846 335 A HN 0.257 nan 8.150 nan 0.000 0.486 336 A N -0.044 122.824 122.820 0.081 0.000 1.924 336 A HA 0.077 4.398 4.320 0.000 0.000 0.211 336 A C 1.783 179.392 177.584 0.042 0.000 1.198 336 A CA 0.996 53.062 52.037 0.049 0.000 0.657 336 A CB -0.190 18.831 19.000 0.035 0.000 0.852 336 A HN 0.493 nan 8.150 nan 0.000 0.454 337 E N 0.292 120.526 120.200 0.057 0.000 2.106 337 E HA -0.085 4.265 4.350 0.000 0.000 0.192 337 E C 0.792 177.417 176.600 0.040 0.000 0.984 337 E CA 0.746 57.174 56.400 0.048 0.000 0.806 337 E CB -0.079 29.662 29.700 0.067 0.000 0.750 337 E HN 0.370 nan 8.360 nan 0.000 0.458 338 K N 0.668 121.094 120.400 0.042 0.000 2.911 338 K HA 0.146 4.467 4.320 0.000 0.000 0.239 338 K C 0.344 176.945 176.600 0.003 0.000 1.090 338 K CA 0.107 56.403 56.287 0.015 0.000 1.225 338 K CB 0.192 32.686 32.500 -0.010 0.000 1.087 338 K HN 0.084 nan 8.250 nan 0.000 0.464 339 L N -3.477 117.751 121.223 0.008 0.000 3.030 339 L HA 0.147 4.487 4.340 0.000 0.000 0.212 339 L C 1.245 178.119 176.870 0.007 0.000 1.623 339 L CA -0.018 54.825 54.840 0.005 0.000 1.465 339 L CB -0.603 41.462 42.059 0.011 0.000 1.738 339 L HN 0.303 nan 8.230 nan 0.000 0.536 340 G N 1.062 109.868 108.800 0.010 0.000 5.426 340 G HA2 -0.407 3.554 3.960 0.000 0.000 0.297 340 G HA3 -0.407 3.554 3.960 0.000 0.000 0.297 340 G C 1.148 176.053 174.900 0.008 0.000 1.422 340 G CA 1.461 46.566 45.100 0.009 0.000 0.938 340 G HN 0.614 nan 8.290 nan 0.000 0.754 341 S N 1.228 116.931 115.700 0.005 0.000 2.359 341 S HA -0.145 4.326 4.470 0.000 0.000 0.224 341 S C 2.020 176.624 174.600 0.006 0.000 1.035 341 S CA 2.288 60.491 58.200 0.005 0.000 1.018 341 S CB -0.366 62.836 63.200 0.002 0.000 0.876 341 S HN 0.870 nan 8.310 nan 0.000 0.448 342 K N 1.474 121.877 120.400 0.005 0.000 2.148 342 K HA 0.011 4.331 4.320 0.000 0.000 0.204 342 K C 2.309 178.916 176.600 0.011 0.000 1.050 342 K CA 0.972 57.262 56.287 0.005 0.000 0.942 342 K CB -0.115 32.384 32.500 -0.002 0.000 0.724 342 K HN 0.312 nan 8.250 nan 0.000 0.446 343 K N 0.013 120.421 120.400 0.013 0.000 2.057 343 K HA -0.097 4.223 4.320 0.000 0.000 0.207 343 K C 1.972 178.580 176.600 0.014 0.000 1.049 343 K CA 1.170 57.467 56.287 0.016 0.000 0.931 343 K CB -0.096 32.414 32.500 0.018 0.000 0.714 343 K HN 0.230 nan 8.250 nan 0.000 0.440 344 A N 1.063 123.890 122.820 0.011 0.000 1.930 344 A HA -0.161 4.159 4.320 0.000 0.000 0.217 344 A C 1.698 179.288 177.584 0.010 0.000 1.175 344 A CA 1.433 53.476 52.037 0.010 0.000 0.627 344 A CB -0.283 18.722 19.000 0.008 0.000 0.815 344 A HN 0.357 nan 8.150 nan 0.000 0.443 345 E N -0.748 119.458 120.200 0.010 0.000 2.427 345 E HA -0.035 4.316 4.350 0.000 0.000 0.196 345 E C 1.721 178.328 176.600 0.012 0.000 1.028 345 E CA 0.328 56.734 56.400 0.010 0.000 0.864 345 E CB 0.077 29.782 29.700 0.008 0.000 0.813 345 E HN 0.446 nan 8.360 nan 0.000 0.514 346 K N 0.011 120.420 120.400 0.014 0.000 2.211 346 K HA -0.046 4.274 4.320 0.000 0.000 0.201 346 K C 2.336 178.946 176.600 0.017 0.000 1.052 346 K CA 1.380 57.677 56.287 0.018 0.000 0.973 346 K CB 0.123 32.636 32.500 0.022 0.000 0.766 346 K HN 0.185 nan 8.250 nan 0.000 0.466 347 T N -1.754 112.809 114.554 0.015 0.000 2.821 347 T HA -0.072 4.278 4.350 0.000 0.000 0.267 347 T C 1.957 176.664 174.700 0.012 0.000 1.046 347 T CA 1.243 63.351 62.100 0.013 0.000 1.139 347 T CB -0.557 68.319 68.868 0.012 0.000 0.871 347 T HN 0.174 nan 8.240 nan 0.000 0.454 348 G N 0.817 109.624 108.800 0.012 0.000 2.916 348 G HA2 0.103 4.063 3.960 0.000 0.000 0.205 348 G HA3 0.103 4.063 3.960 0.000 0.000 0.205 348 G C 1.035 175.942 174.900 0.011 0.000 1.163 348 G CA 0.939 46.045 45.100 0.011 0.000 0.821 348 G HN 0.645 nan 8.290 nan 0.000 0.515 349 T N -0.014 114.547 114.554 0.012 0.000 3.244 349 T HA 0.142 4.492 4.350 0.000 0.000 0.186 349 T C 2.087 176.794 174.700 0.011 0.000 0.768 349 T CA 0.975 63.082 62.100 0.012 0.000 2.211 349 T CB 0.045 68.921 68.868 0.013 0.000 2.114 349 T HN 0.150 nan 8.240 nan 0.000 0.420 350 K N 1.796 122.203 120.400 0.011 0.000 1.998 350 K HA 0.125 4.445 4.320 0.000 0.000 0.224 350 K C -0.928 175.678 176.600 0.011 0.000 1.006 350 K CA 1.721 58.014 56.287 0.011 0.000 1.051 350 K CB -0.639 31.867 32.500 0.010 0.000 0.803 350 K HN 0.526 nan 8.250 nan 0.000 0.450 351 P HA 0.342 nan 4.420 nan 0.000 0.535 351 P C -1.203 176.107 177.300 0.016 0.000 0.993 351 P CA 0.764 63.872 63.100 0.013 0.000 2.508 351 P CB 1.575 33.282 31.700 0.012 0.000 1.141 352 A N -0.173 122.657 122.820 0.016 0.000 3.918 352 A HA 0.229 4.549 4.320 0.000 0.000 0.195 352 A C 0.966 178.561 177.584 0.020 0.000 1.294 352 A CA 1.097 53.143 52.037 0.016 0.000 1.096 352 A CB -2.034 16.974 19.000 0.014 0.000 1.037 352 A HN 0.702 nan 8.150 nan 0.000 0.722 353 A N -1.850 120.986 122.820 0.027 0.000 2.212 353 A HA 0.612 4.932 4.320 0.000 0.000 0.169 353 A C 1.055 178.656 177.584 0.028 0.000 1.802 353 A CA 1.412 53.468 52.037 0.030 0.000 1.344 353 A CB 0.200 19.227 19.000 0.046 0.000 1.566 353 A HN 1.928 nan 8.150 nan 0.000 0.419 354 V N -5.735 114.203 119.914 0.040 0.000 5.949 354 V HA 0.492 4.612 4.120 0.000 0.000 0.943 354 V C -0.045 176.128 176.094 0.133 0.000 2.619 354 V CA 0.301 62.640 62.300 0.065 0.000 4.852 354 V CB -1.588 30.365 31.823 0.217 0.000 0.290 354 V HN 0.555 nan 8.190 nan 0.000 0.671 355 F N -1.055 118.900 119.950 0.007 0.000 2.205 355 F HA 0.014 4.542 4.527 0.000 0.000 0.470 355 F C 1.858 177.657 175.800 -0.002 0.000 0.876 355 F CA 1.187 59.193 58.000 0.010 0.000 0.677 355 F CB -0.747 38.262 39.000 0.015 0.000 1.439 355 F HN 0.065 nan 8.300 nan 0.000 0.456 356 T N 0.322 114.974 114.554 0.162 0.000 10.155 356 T HA -0.416 3.934 4.350 0.000 0.000 0.419 356 T C 1.402 176.116 174.700 0.022 0.000 1.441 356 T CA 2.547 64.689 62.100 0.071 0.000 2.440 356 T CB -0.768 68.123 68.868 0.038 0.000 2.948 356 T HN 0.585 nan 8.240 nan 0.000 1.146 357 E N 0.250 120.485 120.200 0.058 0.000 2.110 357 E HA -0.133 4.217 4.350 0.000 0.000 0.193 357 E C 2.594 179.185 176.600 -0.015 0.000 0.988 357 E CA 1.729 58.130 56.400 0.000 0.000 0.804 357 E CB -0.331 29.484 29.700 0.193 0.000 0.745 357 E HN 0.900 nan 8.360 nan 0.000 0.458 358 T N -0.068 114.601 114.554 0.192 0.000 2.821 358 T HA -0.074 4.276 4.350 0.000 0.000 0.267 358 T C 2.060 176.779 174.700 0.032 0.000 1.046 358 T CA 0.649 62.840 62.100 0.152 0.000 1.139 358 T CB -0.373 68.553 68.868 0.096 0.000 0.871 358 T HN 0.062 nan 8.240 nan 0.000 0.454 359 L N 0.287 121.505 121.223 -0.008 0.000 2.109 359 L HA 0.046 4.386 4.340 0.000 0.000 0.207 359 L C 2.867 179.692 176.870 -0.076 0.000 1.086 359 L CA 1.271 56.093 54.840 -0.029 0.000 0.760 359 L CB -0.520 41.535 42.059 -0.008 0.000 0.910 359 L HN 0.248 nan 8.230 nan 0.000 0.437 360 K N -0.896 119.395 120.400 -0.182 0.000 2.007 360 K HA -0.090 4.230 4.320 0.000 0.000 0.206 360 K C 2.203 178.667 176.600 -0.226 0.000 1.047 360 K CA 0.915 57.048 56.287 -0.257 0.000 0.937 360 K CB -0.266 31.991 32.500 -0.406 0.000 0.718 360 K HN 0.231 nan 8.250 nan 0.000 0.438 361 H N 1.341 120.434 119.070 0.039 0.000 2.352 361 H HA -0.048 4.508 4.556 0.000 0.000 0.299 361 H C 0.559 175.904 175.328 0.029 0.000 1.097 361 H CA 0.887 56.957 56.048 0.036 0.000 1.311 361 H CB -0.572 29.221 29.762 0.051 0.000 1.377 361 H HN 0.199 nan 8.280 nan 0.000 0.504 362 D N 0.000 120.449 120.400 0.082 0.000 6.856 362 D HA 0.000 4.640 4.640 0.000 0.000 0.175 362 D CA 0.000 54.031 54.000 0.052 0.000 0.868 362 D CB 0.000 40.816 40.800 0.027 0.000 0.688 362 D HN 0.000 nan 8.370 nan 0.000 0.683