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_C DATA FIRST_RESID 1 DATA SEQUENCE MSHRKYEAPR HGHLGFLPRK RAASIRARVK AFPKDDRSKP VALTSFLGYK DATA SEQUENCE AGMTTIVRDL DRPGSKFHKR EVVEAVTVVD TPPVVVVGVV GYVETPRGLR DATA SEQUENCE SLTTVWAEHL SDEVKRRFYK NWYKSKKKAF TKYSAKYAQD GAGIERELAR DATA SEQUENCE IKKYASVVRV LVHTQIRKTP LAQKKAHLAE IQLNGGSISE KVDWAREHFE DATA SEQUENCE KTVAVDSVFE QNEMIDAIAV TKGHGFEGVT HRWGTKKLPR KTHRGLRKVA DATA SEQUENCE CIGAWHPAHV MWSVARAGQR GYHSRTSINH KIYRVGKGDD EANGATSFDR DATA SEQUENCE TKKTITPMGG FVHYGEIKND FIMVKGCIPG NRKRIVTLRK SLYTNTSRKA DATA SEQUENCE LEEVSLKWID TASKFGKGRF QTPAEKHAFM GTLKKDLG 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 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.324 55.300 0.041 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 S N -0.069 115.679 115.700 0.079 0.000 2.348 2 S HA 0.009 4.478 4.470 -0.001 0.000 0.221 2 S C -0.046 174.695 174.600 0.234 0.000 1.033 2 S CA 1.552 59.819 58.200 0.112 0.000 1.010 2 S CB -0.035 63.212 63.200 0.077 0.000 0.891 2 S HN 0.776 nan 8.310 nan 0.000 0.442 3 H N -1.074 118.007 119.070 0.018 0.000 3.079 3 H HA 0.598 5.152 4.556 -0.002 0.000 0.356 3 H C -0.731 174.615 175.328 0.030 0.000 1.221 3 H CA -0.593 55.467 56.048 0.021 0.000 1.185 3 H CB 1.097 30.872 29.762 0.021 0.000 1.882 3 H HN 0.062 nan 8.280 nan 0.000 0.543 4 R N 1.357 121.891 120.500 0.058 0.000 2.855 4 R HA 0.375 4.714 4.340 -0.001 0.000 0.266 4 R C 0.351 176.616 176.300 -0.060 0.000 1.034 4 R CA -1.127 54.911 56.100 -0.104 0.000 0.944 4 R CB 1.609 31.912 30.300 0.006 0.000 1.219 4 R HN 0.386 nan 8.270 nan 0.000 0.474 5 K N 0.825 121.177 120.400 -0.081 0.000 1.993 5 K HA -0.056 4.263 4.320 -0.001 0.000 0.222 5 K C 0.324 177.024 176.600 0.167 0.000 1.021 5 K CA 1.294 57.567 56.287 -0.023 0.000 1.023 5 K CB -0.470 31.882 32.500 -0.246 0.000 0.799 5 K HN 0.716 nan 8.250 nan 0.000 0.444 6 Y N 1.010 121.284 120.300 -0.042 0.000 3.168 6 Y HA -0.262 4.288 4.550 -0.001 0.000 0.207 6 Y C 0.076 175.956 175.900 -0.034 0.000 1.280 6 Y CA -0.081 57.993 58.100 -0.042 0.000 1.235 6 Y CB -1.389 37.038 38.460 -0.056 0.000 1.370 6 Y HN 0.375 nan 8.280 nan 0.000 0.537 7 E N 1.032 121.281 120.200 0.082 0.000 2.176 7 E HA 0.769 5.118 4.350 -0.001 0.000 0.267 7 E C -0.723 175.887 176.600 0.017 0.000 0.893 7 E CA -0.367 56.061 56.400 0.048 0.000 0.761 7 E CB 1.399 31.128 29.700 0.049 0.000 1.133 7 E HN 0.327 nan 8.360 nan 0.000 0.409 8 A N 4.537 127.365 122.820 0.014 0.000 2.337 8 A HA 0.689 5.009 4.320 -0.001 0.000 0.331 8 A C -2.301 175.291 177.584 0.013 0.000 1.137 8 A CA -1.370 50.669 52.037 0.003 0.000 0.807 8 A CB 0.458 19.457 19.000 -0.000 0.000 1.250 8 A HN 0.563 nan 8.150 nan 0.000 0.468 9 P HA 0.207 nan 4.420 nan 0.000 0.267 9 P C -0.578 176.738 177.300 0.026 0.000 1.201 9 P CA 0.115 63.227 63.100 0.019 0.000 0.775 9 P CB 0.291 32.001 31.700 0.016 0.000 0.854 10 R N -0.796 119.725 120.500 0.036 0.000 2.298 10 R HA 0.486 4.826 4.340 -0.001 0.000 0.310 10 R C 0.728 177.073 176.300 0.075 0.000 1.068 10 R CA -0.578 55.551 56.100 0.048 0.000 0.957 10 R CB -0.545 29.786 30.300 0.052 0.000 1.003 10 R HN 0.639 nan 8.270 nan 0.000 0.454 11 H N 1.149 120.273 119.070 0.090 0.000 2.803 11 H HA 0.480 5.035 4.556 -0.001 0.000 0.330 11 H C 1.077 176.533 175.328 0.215 0.000 1.057 11 H CA -0.465 55.654 56.048 0.118 0.000 1.458 11 H CB 0.495 nan 29.762 nan 0.000 1.470 11 H HN 1.194 nan 8.280 nan 0.000 0.560 12 G N -0.068 108.813 108.800 0.135 0.000 3.172 12 G HA2 0.403 4.362 3.960 -0.001 0.000 0.686 12 G HA3 0.403 4.362 3.960 -0.001 0.000 0.686 12 G C -0.297 174.631 174.900 0.046 0.000 1.009 12 G CA 0.234 45.376 45.100 0.070 0.000 0.787 12 G HN 2.298 nan 8.290 nan 0.000 0.559 13 H N -0.125 118.920 119.070 -0.040 0.000 2.582 13 H HA 0.948 5.503 4.556 -0.001 0.000 0.345 13 H C 2.081 177.350 175.328 -0.099 0.000 1.104 13 H CA 0.911 56.952 56.048 -0.011 0.000 1.390 13 H CB 1.202 nan 29.762 nan 0.000 1.461 13 H HN 2.278 nan 8.280 nan 0.000 0.551 14 L N 2.380 123.550 121.223 -0.088 0.000 2.217 14 L HA 0.153 4.492 4.340 -0.001 0.000 0.211 14 L C 2.784 179.532 176.870 -0.204 0.000 1.107 14 L CA 2.241 56.979 54.840 -0.170 0.000 0.783 14 L CB -1.265 nan 42.059 nan 0.000 0.919 14 L HN 0.993 nan 8.230 nan 0.000 0.442 15 G N -0.896 107.759 108.800 -0.241 0.000 2.432 15 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.219 15 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.219 15 G C 0.676 175.218 174.900 -0.597 0.000 1.135 15 G CA 0.519 45.357 45.100 -0.437 0.000 0.767 15 G HN 0.589 nan 8.290 nan 0.000 0.550 16 F N 0.356 120.195 119.950 -0.186 0.000 2.509 16 F HA 0.614 5.140 4.527 -0.002 0.000 0.344 16 F C -0.024 175.578 175.800 -0.330 0.000 1.197 16 F CA -0.875 56.984 58.000 -0.236 0.000 1.294 16 F CB 0.476 39.344 39.000 -0.219 0.000 1.643 16 F HN -0.136 nan 8.300 nan 0.000 0.596 17 L N 2.006 123.119 121.223 -0.184 0.000 2.327 17 L HA 0.717 5.056 4.340 -0.001 0.000 0.258 17 L C -2.295 174.537 176.870 -0.064 0.000 1.024 17 L CA -2.506 52.188 54.840 -0.244 0.000 0.825 17 L CB 1.543 43.315 42.059 -0.478 0.000 1.386 17 L HN -0.021 nan 8.230 nan 0.000 0.417 18 P HA 0.121 nan 4.420 nan 0.000 0.266 18 P C -1.107 176.069 177.300 -0.207 0.000 1.193 18 P CA 0.008 63.096 63.100 -0.018 0.000 0.770 18 P CB 0.206 31.979 31.700 0.121 0.000 0.836 19 R N 2.596 122.928 120.500 -0.280 0.000 2.891 19 R HA 0.245 4.584 4.340 -0.001 0.000 0.248 19 R C 0.512 176.738 176.300 -0.124 0.000 1.439 19 R CA -0.232 55.559 56.100 -0.514 0.000 1.288 19 R CB -0.128 29.961 30.300 -0.352 0.000 1.212 19 R HN 0.556 nan 8.270 nan 0.000 0.605 20 K N 0.139 120.487 120.400 -0.087 0.000 2.533 20 K HA 0.411 4.730 4.320 -0.001 0.000 0.272 20 K C -0.838 175.852 176.600 0.149 0.000 0.985 20 K CA -1.161 55.181 56.287 0.092 0.000 0.876 20 K CB 1.571 34.103 32.500 0.052 0.000 1.452 20 K HN 0.067 nan 8.250 nan 0.000 0.439 21 R N 0.615 121.186 120.500 0.118 0.000 2.623 21 R HA 0.216 4.555 4.340 -0.001 0.000 0.271 21 R C 0.104 176.318 176.300 -0.143 0.000 1.043 21 R CA 0.021 56.132 56.100 0.019 0.000 1.083 21 R CB 0.481 30.856 30.300 0.124 0.000 0.974 21 R HN 0.713 nan 8.270 nan 0.000 0.436 22 A N 2.181 124.714 122.820 -0.478 0.000 2.445 22 A HA 0.320 4.639 4.320 -0.001 0.000 0.242 22 A C 1.268 178.695 177.584 -0.261 0.000 1.075 22 A CA 0.315 52.108 52.037 -0.407 0.000 0.777 22 A CB 0.541 19.191 19.000 -0.584 0.000 1.013 22 A HN 0.921 nan 8.150 nan 0.000 0.493 23 A N 1.564 124.313 122.820 -0.119 0.000 1.902 23 A HA 0.169 4.488 4.320 -0.001 0.000 0.217 23 A C 1.485 179.071 177.584 0.004 0.000 1.181 23 A CA 2.054 54.070 52.037 -0.035 0.000 0.623 23 A CB -0.390 18.600 19.000 -0.016 0.000 0.818 23 A HN 1.073 nan 8.150 nan 0.000 0.443 24 S N -2.509 113.187 115.700 -0.008 0.000 2.599 24 S HA 0.552 5.021 4.470 -0.001 0.000 0.294 24 S C 0.816 175.486 174.600 0.116 0.000 1.094 24 S CA -0.511 57.730 58.200 0.068 0.000 0.931 24 S CB 1.164 64.401 63.200 0.062 0.000 1.093 24 S HN 0.319 nan 8.310 nan 0.000 0.488 25 I N 2.000 122.704 120.570 0.223 0.000 2.361 25 I HA -0.046 4.123 4.170 -0.001 0.000 0.251 25 I C 0.763 177.037 176.117 0.262 0.000 1.133 25 I CA 1.057 62.548 61.300 0.319 0.000 1.413 25 I CB -0.020 38.156 38.000 0.294 0.000 1.073 25 I HN 0.609 nan 8.210 nan 0.000 0.424 26 R N 0.826 121.443 120.500 0.194 0.000 2.514 26 R HA 0.662 5.001 4.340 -0.001 0.000 0.301 26 R C -0.235 176.116 176.300 0.084 0.000 0.962 26 R CA -0.575 55.616 56.100 0.150 0.000 0.882 26 R CB 1.182 31.591 30.300 0.183 0.000 1.143 26 R HN -0.005 nan 8.270 nan 0.000 0.452 27 A N 3.061 125.914 122.820 0.054 0.000 2.520 27 A HA 0.158 4.477 4.320 -0.001 0.000 0.235 27 A C -0.220 177.378 177.584 0.022 0.000 1.065 27 A CA -0.144 51.909 52.037 0.026 0.000 0.764 27 A CB 0.239 19.249 19.000 0.017 0.000 1.002 27 A HN 0.847 nan 8.150 nan 0.000 0.502 28 R N 1.838 122.337 120.500 -0.000 0.000 2.532 28 R HA 0.528 4.867 4.340 -0.001 0.000 0.297 28 R C -1.832 174.428 176.300 -0.068 0.000 0.984 28 R CA -0.519 55.575 56.100 -0.010 0.000 0.884 28 R CB 1.648 31.940 30.300 -0.014 0.000 1.182 28 R HN 0.513 nan 8.270 nan 0.000 0.442 29 V N 5.520 125.365 119.914 -0.114 0.000 2.432 29 V HA 0.129 4.248 4.120 -0.001 0.000 0.275 29 V C 1.372 177.170 176.094 -0.494 0.000 1.043 29 V CA -0.260 61.863 62.300 -0.296 0.000 0.925 29 V CB 1.459 33.098 31.823 -0.308 0.000 0.985 29 V HN 0.860 nan 8.190 nan 0.000 0.466 30 K N 3.235 123.395 120.400 -0.400 0.000 2.076 30 K HA 0.245 4.564 4.320 -0.001 0.000 0.204 30 K C 0.667 176.989 176.600 -0.464 0.000 1.051 30 K CA 1.181 57.263 56.287 -0.343 0.000 0.949 30 K CB 0.239 32.619 32.500 -0.199 0.000 0.726 30 K HN 0.853 nan 8.250 nan 0.000 0.443 31 A N -0.450 122.038 122.820 -0.553 0.000 2.527 31 A HA 0.677 4.996 4.320 -0.001 0.000 0.293 31 A C -1.333 175.960 177.584 -0.485 0.000 1.117 31 A CA -0.857 50.947 52.037 -0.387 0.000 0.723 31 A CB 0.831 19.747 19.000 -0.141 0.000 1.313 31 A HN 0.110 nan 8.150 nan 0.000 0.411 32 F N -0.571 119.380 119.950 0.002 0.000 2.764 32 F HA 0.691 5.217 4.527 -0.001 0.000 0.347 32 F C -2.142 173.670 175.800 0.019 0.000 1.151 32 F CA -2.038 55.971 58.000 0.014 0.000 1.021 32 F CB 1.028 40.035 39.000 0.011 0.000 1.438 32 F HN 0.277 nan 8.300 nan 0.000 0.516 33 P HA 0.137 nan 4.420 nan 0.000 0.273 33 P C -1.120 176.241 177.300 0.102 0.000 1.250 33 P CA -0.473 62.708 63.100 0.135 0.000 0.793 33 P CB 0.745 32.513 31.700 0.112 0.000 1.011 34 K N 0.608 121.045 120.400 0.062 0.000 2.098 34 K HA 0.102 4.421 4.320 -0.001 0.000 0.257 34 K C -0.183 176.428 176.600 0.019 0.000 0.999 34 K CA -0.494 55.817 56.287 0.039 0.000 0.924 34 K CB 0.294 32.810 32.500 0.027 0.000 1.028 34 K HN 0.339 nan 8.250 nan 0.000 0.466 35 D N 3.467 123.872 120.400 0.008 0.000 2.541 35 D HA -0.020 4.619 4.640 -0.001 0.000 0.231 35 D C -0.375 175.915 176.300 -0.016 0.000 1.163 35 D CA 0.315 54.309 54.000 -0.009 0.000 1.077 35 D CB 0.458 41.253 40.800 -0.007 0.000 1.110 35 D HN 0.426 nan 8.370 nan 0.000 0.499 36 D N 0.783 121.172 120.400 -0.018 0.000 2.338 36 D HA 0.052 4.691 4.640 -0.001 0.000 0.208 36 D C 1.222 177.501 176.300 -0.035 0.000 0.997 36 D CA 0.481 54.467 54.000 -0.023 0.000 0.880 36 D CB 1.217 42.007 40.800 -0.016 0.000 0.980 36 D HN 0.314 nan 8.370 nan 0.000 0.509 37 R N 0.091 120.565 120.500 -0.045 0.000 3.379 37 R HA 0.332 4.672 4.340 -0.001 0.000 0.189 37 R C 0.336 176.585 176.300 -0.084 0.000 1.353 37 R CA -0.548 55.519 56.100 -0.055 0.000 0.804 37 R CB -0.034 30.239 30.300 -0.044 0.000 1.496 37 R HN -0.060 nan 8.270 nan 0.000 0.465 38 S N 1.211 116.853 115.700 -0.097 0.000 2.580 38 S HA 0.121 4.590 4.470 -0.001 0.000 0.266 38 S C 0.002 174.503 174.600 -0.165 0.000 1.354 38 S CA -0.467 57.646 58.200 -0.146 0.000 1.008 38 S CB 0.497 63.616 63.200 -0.134 0.000 0.898 38 S HN 0.234 nan 8.310 nan 0.000 0.555 39 K N 1.370 121.608 120.400 -0.271 0.000 2.159 39 K HA 0.220 4.539 4.320 -0.001 0.000 0.242 39 K C -1.962 174.555 176.600 -0.138 0.000 1.043 39 K CA -1.348 54.775 56.287 -0.273 0.000 0.856 39 K CB -0.580 31.529 32.500 -0.653 0.000 1.072 39 K HN 0.359 nan 8.250 nan 0.000 0.514 40 P HA -0.128 nan 4.420 nan 0.000 0.249 40 P C 0.660 177.812 177.300 -0.246 0.000 1.227 40 P CA 0.390 63.453 63.100 -0.060 0.000 0.753 40 P CB 0.112 31.835 31.700 0.039 0.000 0.966 41 V N -0.284 119.501 119.914 -0.214 0.000 2.490 41 V HA -0.108 4.012 4.120 -0.001 0.000 0.250 41 V C 1.103 177.035 176.094 -0.270 0.000 1.061 41 V CA 1.597 63.609 62.300 -0.481 0.000 1.064 41 V CB -0.957 30.884 31.823 0.029 0.000 0.670 41 V HN 0.118 nan 8.190 nan 0.000 0.461 42 A N 1.779 124.496 122.820 -0.171 0.000 2.671 42 A HA 0.508 4.827 4.320 -0.001 0.000 0.306 42 A C 0.065 177.560 177.584 -0.149 0.000 1.473 42 A CA -0.367 51.581 52.037 -0.149 0.000 1.155 42 A CB -0.760 18.173 19.000 -0.112 0.000 1.123 42 A HN 0.593 nan 8.150 nan 0.000 0.545 43 L N 1.603 122.732 121.223 -0.157 0.000 2.397 43 L HA 0.215 4.554 4.340 -0.001 0.000 0.271 43 L C 1.689 178.475 176.870 -0.141 0.000 1.148 43 L CA -0.441 54.325 54.840 -0.125 0.000 0.825 43 L CB 0.469 42.499 42.059 -0.049 0.000 1.117 43 L HN 0.618 nan 8.230 nan 0.000 0.456 44 T N -0.107 114.363 114.554 -0.139 0.000 3.035 44 T HA -0.061 4.288 4.350 -0.001 0.000 0.268 44 T C 0.687 175.407 174.700 0.032 0.000 1.109 44 T CA 1.072 63.118 62.100 -0.090 0.000 1.119 44 T CB 0.042 68.780 68.868 -0.216 0.000 0.900 44 T HN 0.724 nan 8.240 nan 0.000 0.503 45 S N -1.213 114.510 115.700 0.037 0.000 2.625 45 S HA 0.701 5.170 4.470 -0.001 0.000 0.271 45 S C -1.954 172.795 174.600 0.249 0.000 1.161 45 S CA -0.831 57.494 58.200 0.208 0.000 0.820 45 S CB 1.393 64.730 63.200 0.229 0.000 1.137 45 S HN 0.131 nan 8.310 nan 0.000 0.470 46 F N 0.307 120.351 119.950 0.156 0.000 2.685 46 F HA 0.821 5.348 4.527 -0.001 0.000 0.315 46 F C -1.828 174.047 175.800 0.125 0.000 1.126 46 F CA -0.739 57.327 58.000 0.110 0.000 0.950 46 F CB 1.500 40.603 39.000 0.172 0.000 1.360 46 F HN 0.668 nan 8.300 nan 0.000 0.469 47 L N 0.845 121.979 121.223 -0.148 0.000 2.303 47 L HA 1.013 5.352 4.340 -0.001 0.000 0.256 47 L C -0.070 176.733 176.870 -0.111 0.000 1.034 47 L CA -0.373 54.383 54.840 -0.140 0.000 0.832 47 L CB 2.104 44.005 42.059 -0.263 0.000 1.403 47 L HN 0.768 nan 8.230 nan 0.000 0.419 48 G N -1.315 107.352 108.800 -0.222 0.000 2.554 48 G HA2 0.559 4.518 3.960 -0.001 0.000 0.306 48 G HA3 0.559 4.518 3.960 -0.001 0.000 0.306 48 G C -2.342 172.200 174.900 -0.597 0.000 1.320 48 G CA -0.367 44.620 45.100 -0.187 0.000 0.800 48 G HN 0.196 nan 8.290 nan 0.000 0.481 49 Y N 0.063 120.385 120.300 0.038 0.000 2.409 49 Y HA 0.548 5.097 4.550 -0.001 0.000 0.343 49 Y C 0.462 176.366 175.900 0.007 0.000 0.973 49 Y CA -0.862 57.261 58.100 0.038 0.000 1.064 49 Y CB 2.412 40.941 38.460 0.114 0.000 1.207 49 Y HN 0.495 nan 8.280 nan 0.000 0.452 50 K N 2.114 122.546 120.400 0.055 0.000 2.363 50 K HA 0.440 4.759 4.320 -0.001 0.000 0.289 50 K C 0.571 176.995 176.600 -0.294 0.000 1.063 50 K CA 0.328 56.556 56.287 -0.098 0.000 0.967 50 K CB 0.649 33.088 32.500 -0.103 0.000 0.987 50 K HN 0.920 nan 8.250 nan 0.000 0.473 51 A N 4.061 126.474 122.820 -0.679 0.000 1.874 51 A HA 0.221 4.540 4.320 -0.001 0.000 0.214 51 A C 1.072 177.768 177.584 -1.480 0.000 1.189 51 A CA 1.512 52.521 52.037 -1.714 0.000 0.615 51 A CB -0.389 17.738 19.000 -1.455 0.000 0.830 51 A HN 0.935 nan 8.150 nan 0.000 0.443 52 G N -2.478 105.745 108.800 -0.961 0.000 2.512 52 G HA2 0.436 4.395 3.960 -0.001 0.000 0.181 52 G HA3 0.436 4.395 3.960 -0.001 0.000 0.181 52 G C -1.031 173.659 174.900 -0.350 0.000 1.173 52 G CA -0.207 44.580 45.100 -0.523 0.000 0.988 52 G HN 0.241 nan 8.290 nan 0.000 0.485 53 M N 0.580 120.130 119.600 -0.083 0.000 2.520 53 M HA 0.635 5.114 4.480 -0.001 0.000 0.283 53 M C -0.324 176.053 176.300 0.128 0.000 1.237 53 M CA -0.652 54.644 55.300 -0.007 0.000 0.885 53 M CB 2.693 35.280 32.600 -0.021 0.000 1.727 53 M HN 1.039 nan 8.290 nan 0.000 0.468 54 T N -2.591 111.996 114.554 0.055 0.000 2.681 54 T HA 0.674 5.023 4.350 -0.001 0.000 0.296 54 T C -0.891 173.795 174.700 -0.024 0.000 1.157 54 T CA -0.710 61.418 62.100 0.046 0.000 1.025 54 T CB 2.315 71.224 68.868 0.067 0.000 1.441 54 T HN 0.629 nan 8.240 nan 0.000 0.504 55 T N 0.373 114.898 114.554 -0.048 0.000 2.907 55 T HA 0.760 5.110 4.350 -0.001 0.000 0.292 55 T C -0.950 173.714 174.700 -0.061 0.000 1.043 55 T CA -0.894 61.167 62.100 -0.065 0.000 1.003 55 T CB 0.608 69.435 68.868 -0.068 0.000 1.084 55 T HN 0.791 nan 8.240 nan 0.000 0.483 56 I N 0.050 120.561 120.570 -0.098 0.000 3.002 56 I HA 0.876 5.045 4.170 -0.001 0.000 0.310 56 I C -1.167 174.906 176.117 -0.074 0.000 1.087 56 I CA -1.290 59.956 61.300 -0.089 0.000 1.017 56 I CB 2.154 40.012 38.000 -0.236 0.000 1.226 56 I HN 0.237 nan 8.210 nan 0.000 0.443 57 V N 3.350 123.251 119.914 -0.022 0.000 2.555 57 V HA 0.692 4.811 4.120 -0.001 0.000 0.302 57 V C -0.134 175.824 176.094 -0.226 0.000 1.038 57 V CA -0.506 61.732 62.300 -0.103 0.000 0.887 57 V CB 1.626 33.409 31.823 -0.066 0.000 0.991 57 V HN 0.692 nan 8.190 nan 0.000 0.434 58 R N 1.628 122.003 120.500 -0.208 0.000 2.836 58 R HA 0.410 4.749 4.340 -0.001 0.000 0.269 58 R C -1.226 174.986 176.300 -0.145 0.000 1.010 58 R CA -1.050 54.948 56.100 -0.171 0.000 0.930 58 R CB 1.681 31.905 30.300 -0.127 0.000 1.218 58 R HN 0.831 nan 8.270 nan 0.000 0.473 59 D N 1.900 122.235 120.400 -0.108 0.000 2.336 59 D HA 0.166 4.805 4.640 -0.001 0.000 0.249 59 D C 1.175 177.457 176.300 -0.030 0.000 1.213 59 D CA -0.389 53.562 54.000 -0.083 0.000 0.870 59 D CB 0.619 41.373 40.800 -0.077 0.000 1.076 59 D HN 0.425 nan 8.370 nan 0.000 0.483 60 L N 1.792 123.004 121.223 -0.018 0.000 2.360 60 L HA 0.404 4.744 4.340 -0.001 0.000 0.161 60 L C -0.542 176.352 176.870 0.039 0.000 0.874 60 L CA -0.074 54.780 54.840 0.023 0.000 1.257 60 L CB 0.260 42.336 42.059 0.029 0.000 1.645 60 L HN 0.366 nan 8.230 nan 0.000 0.442 61 D N -0.392 120.046 120.400 0.062 0.000 2.342 61 D HA 0.263 4.902 4.640 -0.001 0.000 0.134 61 D C -1.363 174.977 176.300 0.065 0.000 0.826 61 D CA -0.377 53.666 54.000 0.072 0.000 1.176 61 D CB 0.476 41.306 40.800 0.049 0.000 4.755 61 D HN 0.656 nan 8.370 nan 0.000 0.611 62 R N 2.410 122.949 120.500 0.065 0.000 2.660 62 R HA 0.103 4.442 4.340 -0.001 0.000 0.249 62 R C -2.244 174.035 176.300 -0.036 0.000 1.018 62 R CA -0.548 55.565 56.100 0.022 0.000 0.824 62 R CB 1.128 31.448 30.300 0.034 0.000 1.444 62 R HN 0.081 nan 8.270 nan 0.000 0.327 63 P HA -0.069 nan 4.420 nan 0.000 0.223 63 P C 1.320 178.302 177.300 -0.529 0.000 1.151 63 P CA 1.169 64.016 63.100 -0.422 0.000 0.787 63 P CB 0.362 31.893 31.700 -0.282 0.000 0.788 64 G N 0.572 109.229 108.800 -0.238 0.000 2.422 64 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.218 64 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.218 64 G C 0.709 175.510 174.900 -0.166 0.000 1.146 64 G CA 0.509 45.499 45.100 -0.183 0.000 0.769 64 G HN 0.453 nan 8.290 nan 0.000 0.547 65 S N -0.428 115.210 115.700 -0.102 0.000 2.579 65 S HA 0.326 4.795 4.470 -0.001 0.000 0.275 65 S C 0.890 175.429 174.600 -0.102 0.000 1.345 65 S CA -0.305 57.850 58.200 -0.075 0.000 1.031 65 S CB 1.855 65.103 63.200 0.080 0.000 0.892 65 S HN 0.070 nan 8.310 nan 0.000 0.529 66 K N 0.700 120.878 120.400 -0.369 0.000 2.228 66 K HA 0.236 4.556 4.320 -0.001 0.000 0.202 66 K C 1.217 177.675 176.600 -0.238 0.000 1.051 66 K CA 0.986 57.061 56.287 -0.352 0.000 0.960 66 K CB -0.433 31.688 32.500 -0.631 0.000 0.743 66 K HN 0.754 nan 8.250 nan 0.000 0.458 67 F N 0.128 120.132 119.950 0.090 0.000 2.293 67 F HA -0.086 4.440 4.527 -0.002 0.000 0.300 67 F C 1.033 176.862 175.800 0.048 0.000 1.086 67 F CA 0.144 58.172 58.000 0.046 0.000 1.375 67 F CB -0.680 38.340 39.000 0.033 0.000 1.045 67 F HN 0.153 nan 8.300 nan 0.000 0.516 68 H N 1.769 120.893 119.070 0.091 0.000 3.107 68 H HA 0.113 4.668 4.556 -0.001 0.000 0.342 68 H C 0.179 175.520 175.328 0.021 0.000 1.076 68 H CA -0.705 55.365 56.048 0.037 0.000 1.356 68 H CB 0.200 29.962 29.762 -0.000 0.000 1.281 68 H HN 0.163 nan 8.280 nan 0.000 0.604 69 K N -0.005 120.209 120.400 -0.311 0.000 0.966 69 K HA -0.337 3.982 4.320 -0.001 0.000 0.755 69 K C 0.357 176.880 176.600 -0.128 0.000 2.509 69 K CA 0.720 56.855 56.287 -0.253 0.000 1.659 69 K CB -0.455 31.835 32.500 -0.350 0.000 2.774 69 K HN 1.334 nan 8.250 nan 0.000 0.188 70 R N -0.210 120.217 120.500 -0.121 0.000 3.493 70 R HA -0.296 4.043 4.340 -0.001 0.000 0.605 70 R C -1.056 175.178 176.300 -0.111 0.000 0.241 70 R CA 1.679 57.710 56.100 -0.114 0.000 1.865 70 R CB -0.789 29.439 30.300 -0.121 0.000 0.883 70 R HN 0.644 nan 8.270 nan 0.000 0.616 71 E N -0.222 119.892 120.200 -0.144 0.000 2.383 71 E HA 0.468 4.817 4.350 -0.001 0.000 0.264 71 E C -0.527 176.009 176.600 -0.106 0.000 1.050 71 E CA -0.338 55.954 56.400 -0.180 0.000 0.896 71 E CB 1.451 30.975 29.700 -0.293 0.000 0.982 71 E HN 0.337 nan 8.360 nan 0.000 0.424 72 V N 2.064 121.924 119.914 -0.090 0.000 3.120 72 V HA 0.203 4.322 4.120 -0.001 0.000 0.303 72 V C -0.909 175.153 176.094 -0.053 0.000 1.238 72 V CA -0.837 61.437 62.300 -0.045 0.000 1.008 72 V CB 2.587 34.399 31.823 -0.018 0.000 1.064 72 V HN 0.460 nan 8.190 nan 0.000 0.434 73 V N 2.976 122.871 119.914 -0.031 0.000 2.617 73 V HA 0.659 4.779 4.120 -0.001 0.000 0.298 73 V C -0.250 175.811 176.094 -0.056 0.000 1.048 73 V CA -0.453 61.825 62.300 -0.036 0.000 0.964 73 V CB 1.539 33.355 31.823 -0.012 0.000 1.004 73 V HN 0.929 nan 8.190 nan 0.000 0.466 74 E N 1.083 121.223 120.200 -0.099 0.000 2.366 74 E HA 0.671 5.020 4.350 -0.001 0.000 0.278 74 E C -0.865 175.667 176.600 -0.114 0.000 0.923 74 E CA -0.874 55.471 56.400 -0.092 0.000 0.761 74 E CB 2.429 32.062 29.700 -0.113 0.000 1.231 74 E HN 0.880 nan 8.360 nan 0.000 0.443 75 A N 1.561 124.352 122.820 -0.049 0.000 2.371 75 A HA 0.563 4.882 4.320 -0.001 0.000 0.257 75 A C -0.529 177.034 177.584 -0.035 0.000 1.089 75 A CA -0.276 51.734 52.037 -0.045 0.000 0.794 75 A CB 0.794 19.779 19.000 -0.026 0.000 1.029 75 A HN 0.288 nan 8.150 nan 0.000 0.488 76 V N 1.130 121.016 119.914 -0.048 0.000 2.925 76 V HA 0.529 4.648 4.120 -0.001 0.000 0.311 76 V C -0.046 176.017 176.094 -0.053 0.000 1.104 76 V CA -0.379 61.903 62.300 -0.029 0.000 0.954 76 V CB 2.682 34.472 31.823 -0.056 0.000 1.022 76 V HN 0.993 nan 8.190 nan 0.000 0.427 77 T N 3.424 117.934 114.554 -0.074 0.000 2.767 77 T HA 0.431 4.780 4.350 -0.001 0.000 0.284 77 T C -0.631 173.995 174.700 -0.124 0.000 0.973 77 T CA -0.060 61.970 62.100 -0.117 0.000 0.996 77 T CB 1.395 70.181 68.868 -0.137 0.000 0.927 77 T HN 0.588 nan 8.240 nan 0.000 0.456 78 V N 6.152 125.951 119.914 -0.192 0.000 2.465 78 V HA 0.771 4.890 4.120 -0.001 0.000 0.279 78 V C -0.356 175.605 176.094 -0.222 0.000 1.045 78 V CA -0.386 61.792 62.300 -0.203 0.000 0.938 78 V CB 0.831 32.515 31.823 -0.233 0.000 0.986 78 V HN 0.704 nan 8.190 nan 0.000 0.467 79 V N 3.211 123.079 119.914 -0.077 0.000 2.656 79 V HA 0.677 4.796 4.120 -0.001 0.000 0.307 79 V C -0.664 175.501 176.094 0.118 0.000 1.051 79 V CA -0.772 61.517 62.300 -0.019 0.000 0.893 79 V CB 1.756 33.575 31.823 -0.007 0.000 0.999 79 V HN 0.793 nan 8.190 nan 0.000 0.426 80 D N 3.445 123.961 120.400 0.194 0.000 2.249 80 D HA 0.570 5.209 4.640 -0.001 0.000 0.246 80 D C 0.330 176.806 176.300 0.294 0.000 1.114 80 D CA 0.246 54.415 54.000 0.283 0.000 0.854 80 D CB 1.766 42.763 40.800 0.328 0.000 1.132 80 D HN 1.007 nan 8.370 nan 0.000 0.461 81 T N 0.597 115.315 114.554 0.274 0.000 3.241 81 T HA 0.436 4.785 4.350 -0.001 0.000 0.387 81 T C -2.641 172.245 174.700 0.310 0.000 1.451 81 T CA -1.761 60.522 62.100 0.305 0.000 1.363 81 T CB 1.288 70.362 68.868 0.342 0.000 1.074 81 T HN 0.065 nan 8.240 nan 0.000 0.598 82 P HA 0.333 nan 4.420 nan 0.000 0.274 82 P C -2.562 174.888 177.300 0.249 0.000 1.246 82 P CA -1.762 61.457 63.100 0.198 0.000 0.795 82 P CB -0.187 31.605 31.700 0.152 0.000 1.006 83 P HA 0.007 nan 4.420 nan 0.000 0.265 83 P C -0.491 176.880 177.300 0.120 0.000 1.193 83 P CA 0.487 63.715 63.100 0.212 0.000 0.765 83 P CB 0.419 32.189 31.700 0.117 0.000 0.823 84 V N 4.338 124.314 119.914 0.103 0.000 2.628 84 V HA 0.203 4.322 4.120 -0.001 0.000 0.306 84 V C 0.097 176.109 176.094 -0.136 0.000 1.045 84 V CA -0.867 61.342 62.300 -0.151 0.000 0.905 84 V CB 2.455 33.995 31.823 -0.471 0.000 0.997 84 V HN 0.244 nan 8.190 nan 0.000 0.436 85 V N 5.697 125.419 119.914 -0.320 0.000 2.348 85 V HA 0.251 4.370 4.120 -0.001 0.000 0.270 85 V C 0.138 176.081 176.094 -0.251 0.000 1.037 85 V CA -0.554 61.601 62.300 -0.242 0.000 0.872 85 V CB 1.346 33.088 31.823 -0.134 0.000 1.002 85 V HN 0.575 nan 8.190 nan 0.000 0.464 86 V N 6.418 126.282 119.914 -0.084 0.000 2.381 86 V HA 0.029 4.148 4.120 -0.001 0.000 0.257 86 V C 1.150 177.259 176.094 0.024 0.000 1.057 86 V CA 0.740 63.024 62.300 -0.026 0.000 1.013 86 V CB 1.141 33.000 31.823 0.059 0.000 1.069 86 V HN 0.793 nan 8.190 nan 0.000 0.484 87 V N 5.214 125.097 119.914 -0.051 0.000 2.407 87 V HA 0.341 4.460 4.120 -0.001 0.000 0.245 87 V C 0.988 176.986 176.094 -0.160 0.000 1.041 87 V CA 1.965 64.218 62.300 -0.078 0.000 1.040 87 V CB 0.274 31.948 31.823 -0.248 0.000 0.671 87 V HN 0.855 nan 8.190 nan 0.000 0.455 88 G N -1.386 107.248 108.800 -0.278 0.000 2.677 88 G HA2 0.531 4.490 3.960 -0.001 0.000 0.291 88 G HA3 0.531 4.490 3.960 -0.001 0.000 0.291 88 G C -1.933 172.781 174.900 -0.310 0.000 1.435 88 G CA -0.232 44.590 45.100 -0.464 0.000 0.826 88 G HN 0.125 nan 8.290 nan 0.000 0.491 89 V N 0.814 120.504 119.914 -0.373 0.000 2.370 89 V HA 0.490 4.609 4.120 -0.001 0.000 0.279 89 V C 0.098 176.089 176.094 -0.171 0.000 1.029 89 V CA -0.552 61.642 62.300 -0.176 0.000 0.870 89 V CB 1.117 32.874 31.823 -0.110 0.000 0.984 89 V HN 0.581 nan 8.190 nan 0.000 0.451 90 V N 3.529 123.387 119.914 -0.093 0.000 2.532 90 V HA 0.775 4.894 4.120 -0.001 0.000 0.295 90 V C 0.737 176.803 176.094 -0.047 0.000 1.041 90 V CA -0.441 61.808 62.300 -0.085 0.000 0.926 90 V CB 1.732 33.557 31.823 0.004 0.000 0.992 90 V HN 0.915 nan 8.190 nan 0.000 0.457 91 G N 2.367 111.089 108.800 -0.130 0.000 2.422 91 G HA2 0.612 4.571 3.960 -0.001 0.000 0.317 91 G HA3 0.612 4.571 3.960 -0.001 0.000 0.317 91 G C -1.508 173.280 174.900 -0.186 0.000 1.210 91 G CA -0.270 44.790 45.100 -0.068 0.000 0.930 91 G HN 0.511 nan 8.290 nan 0.000 0.468 92 Y N 1.494 121.794 120.300 0.002 0.000 2.352 92 Y HA 0.475 5.024 4.550 -0.001 0.000 0.339 92 Y C 0.250 176.150 175.900 0.000 0.000 0.992 92 Y CA -0.721 57.380 58.100 0.002 0.000 1.100 92 Y CB 2.500 40.963 38.460 0.005 0.000 1.192 92 Y HN 0.429 nan 8.280 nan 0.000 0.458 93 V N 5.101 125.084 119.914 0.114 0.000 2.481 93 V HA 0.352 4.471 4.120 -0.001 0.000 0.286 93 V C -0.428 175.654 176.094 -0.021 0.000 1.042 93 V CA -0.577 61.743 62.300 0.034 0.000 0.928 93 V CB 1.306 33.138 31.823 0.014 0.000 0.986 93 V HN 0.862 nan 8.190 nan 0.000 0.462 94 E N 4.866 124.984 120.200 -0.137 0.000 2.259 94 E HA 0.616 4.965 4.350 -0.001 0.000 0.281 94 E C -0.572 175.895 176.600 -0.221 0.000 1.027 94 E CA -0.508 55.799 56.400 -0.156 0.000 0.838 94 E CB 1.416 31.013 29.700 -0.171 0.000 1.066 94 E HN 0.735 nan 8.360 nan 0.000 0.401 95 T N 0.876 115.359 114.554 -0.120 0.000 2.572 95 T HA 0.537 4.886 4.350 -0.001 0.000 0.274 95 T C -2.492 172.173 174.700 -0.058 0.000 0.949 95 T CA -1.174 60.869 62.100 -0.096 0.000 1.126 95 T CB 0.435 69.272 68.868 -0.051 0.000 1.478 95 T HN 0.545 nan 8.240 nan 0.000 0.492 96 P HA 0.768 nan 4.420 nan 0.000 0.304 96 P C -0.429 176.863 177.300 -0.012 0.000 1.365 96 P CA -0.680 62.408 63.100 -0.020 0.000 0.935 96 P CB 1.686 33.377 31.700 -0.014 0.000 1.091 97 R N 0.384 120.878 120.500 -0.010 0.000 2.014 97 R HA 0.049 4.388 4.340 -0.001 0.000 0.321 97 R C 0.645 176.944 176.300 -0.002 0.000 0.272 97 R CA 1.082 57.180 56.100 -0.004 0.000 1.454 97 R CB -2.114 28.186 30.300 0.001 0.000 1.686 97 R HN 0.963 nan 8.270 nan 0.000 0.229 98 G N 0.443 109.242 108.800 -0.001 0.000 2.361 98 G HA2 0.192 4.151 3.960 -0.001 0.000 0.331 98 G HA3 0.192 4.151 3.960 -0.001 0.000 0.331 98 G C -1.226 173.689 174.900 0.025 0.000 1.324 98 G CA -0.544 44.560 45.100 0.006 0.000 0.984 98 G HN 0.050 nan 8.290 nan 0.000 0.586 99 L N 0.598 121.854 121.223 0.055 0.000 2.397 99 L HA 0.647 4.986 4.340 -0.001 0.000 0.271 99 L C 0.679 177.661 176.870 0.187 0.000 1.148 99 L CA -0.492 54.426 54.840 0.130 0.000 0.825 99 L CB 0.709 42.876 42.059 0.180 0.000 1.117 99 L HN 0.527 nan 8.230 nan 0.000 0.456 100 R N 1.388 121.981 120.500 0.154 0.000 2.698 100 R HA 0.347 4.686 4.340 -0.001 0.000 0.275 100 R C -1.061 175.197 176.300 -0.070 0.000 1.001 100 R CA -0.746 55.410 56.100 0.094 0.000 0.896 100 R CB 1.985 32.310 30.300 0.041 0.000 1.218 100 R HN 0.548 nan 8.270 nan 0.000 0.462 101 S N 1.306 116.821 115.700 -0.310 0.000 2.523 101 S HA 0.135 4.604 4.470 -0.001 0.000 0.275 101 S C 1.406 175.843 174.600 -0.273 0.000 1.281 101 S CA -0.721 57.109 58.200 -0.617 0.000 1.050 101 S CB 0.451 63.016 63.200 -1.058 0.000 0.937 101 S HN 0.550 nan 8.310 nan 0.000 0.492 102 L N 4.070 125.162 121.223 -0.217 0.000 2.179 102 L HA 0.428 4.767 4.340 -0.001 0.000 0.208 102 L C 0.970 177.783 176.870 -0.095 0.000 1.096 102 L CA 0.841 55.613 54.840 -0.112 0.000 0.779 102 L CB -0.884 41.137 42.059 -0.063 0.000 0.922 102 L HN 0.627 nan 8.230 nan 0.000 0.443 103 T N -2.380 112.099 114.554 -0.124 0.000 2.749 103 T HA 0.491 4.841 4.350 -0.001 0.000 0.310 103 T C -1.143 173.502 174.700 -0.092 0.000 1.496 103 T CA -0.130 61.927 62.100 -0.072 0.000 1.006 103 T CB 1.635 70.470 68.868 -0.055 0.000 1.457 103 T HN 0.201 nan 8.240 nan 0.000 0.497 104 T N 1.356 115.890 114.554 -0.033 0.000 2.956 104 T HA 0.654 5.004 4.350 -0.001 0.000 0.312 104 T C -1.465 173.203 174.700 -0.055 0.000 1.151 104 T CA -0.357 61.687 62.100 -0.094 0.000 1.024 104 T CB 1.258 70.038 68.868 -0.146 0.000 1.140 104 T HN 0.499 nan 8.240 nan 0.000 0.473 105 V N 4.462 124.233 119.914 -0.239 0.000 2.435 105 V HA 0.608 4.727 4.120 -0.001 0.000 0.290 105 V C -0.828 174.993 176.094 -0.455 0.000 1.030 105 V CA -0.646 61.462 62.300 -0.319 0.000 0.881 105 V CB 1.404 32.898 31.823 -0.548 0.000 0.983 105 V HN 0.847 nan 8.190 nan 0.000 0.445 106 W N 2.189 123.301 121.300 -0.314 0.000 2.689 106 W HA 0.759 5.418 4.660 -0.001 0.000 0.340 106 W C 0.317 176.792 176.519 -0.073 0.000 1.060 106 W CA -0.361 56.881 57.345 -0.170 0.000 1.218 106 W CB 1.747 31.203 29.460 -0.006 0.000 1.410 106 W HN 0.690 nan 8.180 nan 0.000 0.528 107 A N 1.173 124.217 122.820 0.374 0.000 2.327 107 A HA 0.185 4.504 4.320 -0.001 0.000 0.255 107 A C 1.216 178.958 177.584 0.264 0.000 1.099 107 A CA 0.048 52.348 52.037 0.437 0.000 0.801 107 A CB 0.523 19.751 19.000 0.380 0.000 1.062 107 A HN 0.752 nan 8.150 nan 0.000 0.496 108 E N -0.084 120.129 120.200 0.023 0.000 2.152 108 E HA -0.091 4.258 4.350 -0.001 0.000 0.192 108 E C -0.125 176.255 176.600 -0.366 0.000 0.983 108 E CA 1.317 57.553 56.400 -0.274 0.000 0.818 108 E CB 0.007 29.354 29.700 -0.588 0.000 0.758 108 E HN 0.629 nan 8.360 nan 0.000 0.467 109 H N 0.052 119.221 119.070 0.166 0.000 2.866 109 H HA 0.341 4.896 4.556 -0.001 0.000 0.287 109 H C -0.808 174.607 175.328 0.145 0.000 1.106 109 H CA -0.488 55.636 56.048 0.127 0.000 1.396 109 H CB 0.229 30.043 29.762 0.087 0.000 1.469 109 H HN 0.030 nan 8.280 nan 0.000 0.500 110 L N 1.288 122.646 121.223 0.225 0.000 2.381 110 L HA 0.289 4.628 4.340 -0.001 0.000 0.274 110 L C 0.697 177.596 176.870 0.049 0.000 0.988 110 L CA -0.293 54.635 54.840 0.147 0.000 0.824 110 L CB 2.434 44.591 42.059 0.163 0.000 1.263 110 L HN 0.457 nan 8.230 nan 0.000 0.410 111 S N 0.685 116.399 115.700 0.023 0.000 3.448 111 S HA -0.033 4.436 4.470 -0.001 0.000 0.254 111 S C 0.880 175.452 174.600 -0.046 0.000 1.102 111 S CA 0.429 58.642 58.200 0.022 0.000 0.797 111 S CB 0.245 63.484 63.200 0.065 0.000 0.891 111 S HN 0.827 nan 8.310 nan 0.000 0.474 112 D N 1.102 121.460 120.400 -0.069 0.000 2.213 112 D HA 0.027 4.666 4.640 -0.001 0.000 0.205 112 D C 1.746 177.921 176.300 -0.210 0.000 0.961 112 D CA 1.022 54.946 54.000 -0.127 0.000 0.853 112 D CB 0.012 40.759 40.800 -0.089 0.000 0.967 112 D HN 0.293 nan 8.370 nan 0.000 0.496 113 E N 0.275 120.353 120.200 -0.204 0.000 2.110 113 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 113 E C 2.452 178.881 176.600 -0.285 0.000 0.988 113 E CA 1.250 57.447 56.400 -0.338 0.000 0.804 113 E CB -0.670 28.779 29.700 -0.418 0.000 0.745 113 E HN 0.463 nan 8.360 nan 0.000 0.458 114 V N -0.541 119.241 119.914 -0.219 0.000 2.809 114 V HA -0.101 4.018 4.120 -0.001 0.000 0.256 114 V C 2.003 177.945 176.094 -0.254 0.000 1.080 114 V CA 1.278 63.459 62.300 -0.198 0.000 1.102 114 V CB -0.600 30.986 31.823 -0.394 0.000 0.705 114 V HN 0.047 nan 8.190 nan 0.000 0.475 115 K N 0.224 120.302 120.400 -0.536 0.000 2.148 115 K HA -0.043 4.277 4.320 -0.001 0.000 0.204 115 K C 2.384 178.376 176.600 -1.014 0.000 1.050 115 K CA 1.161 56.593 56.287 -1.426 0.000 0.942 115 K CB -0.191 31.684 32.500 -1.041 0.000 0.724 115 K HN 0.347 nan 8.250 nan 0.000 0.446 116 R N 0.723 120.966 120.500 -0.429 0.000 2.119 116 R HA -0.000 4.339 4.340 -0.001 0.000 0.222 116 R C 2.019 178.293 176.300 -0.044 0.000 1.088 116 R CA 0.859 56.835 56.100 -0.206 0.000 0.984 116 R CB -0.610 29.560 30.300 -0.218 0.000 0.884 116 R HN 0.204 nan 8.270 nan 0.000 0.447 117 R N 1.013 121.491 120.500 -0.038 0.000 2.152 117 R HA -0.108 4.231 4.340 -0.001 0.000 0.232 117 R C 1.594 178.086 176.300 0.320 0.000 1.117 117 R CA 1.334 57.504 56.100 0.117 0.000 0.981 117 R CB -0.170 30.220 30.300 0.151 0.000 0.870 117 R HN 0.258 nan 8.270 nan 0.000 0.451 118 F N -1.246 118.881 119.950 0.295 0.000 2.780 118 F HA 0.068 4.594 4.527 -0.001 0.000 0.299 118 F C 1.332 177.329 175.800 0.328 0.000 1.146 118 F CA -0.536 57.685 58.000 0.369 0.000 1.428 118 F CB -0.970 38.151 39.000 0.201 0.000 1.115 118 F HN -0.054 nan 8.300 nan 0.000 0.583 119 Y N 1.641 122.158 120.300 0.363 0.000 2.134 119 Y HA 0.004 4.553 4.550 -0.001 0.000 0.283 119 Y C 2.045 178.120 175.900 0.291 0.000 1.108 119 Y CA 1.806 60.094 58.100 0.313 0.000 1.096 119 Y CB -0.003 38.543 38.460 0.143 0.000 1.005 119 Y HN -0.208 nan 8.280 nan 0.000 0.487 120 K N -0.002 120.625 120.400 0.378 0.000 2.276 120 K HA 0.092 4.411 4.320 -0.001 0.000 0.198 120 K C 1.551 178.175 176.600 0.041 0.000 1.052 120 K CA 0.832 57.300 56.287 0.302 0.000 0.984 120 K CB -0.519 32.182 32.500 0.335 0.000 0.836 120 K HN 0.368 nan 8.250 nan 0.000 0.490 121 N N -0.075 118.678 118.700 0.088 0.000 2.120 121 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 121 N C 1.283 176.771 175.510 -0.037 0.000 1.024 121 N CA 1.455 54.510 53.050 0.007 0.000 0.852 121 N CB -0.011 38.519 38.487 0.070 0.000 1.003 121 N HN 0.168 nan 8.380 nan 0.000 0.424 122 W N -0.991 120.322 121.300 0.022 0.000 2.903 122 W HA 0.291 4.950 4.660 -0.001 0.000 0.295 122 W C -0.017 176.347 176.519 -0.258 0.000 1.058 122 W CA 0.650 57.959 57.345 -0.060 0.000 1.687 122 W CB -0.166 29.335 29.460 0.069 0.000 1.286 122 W HN -0.141 nan 8.180 nan 0.000 0.494 123 Y N -2.242 118.265 120.300 0.344 0.000 2.960 123 Y HA 0.149 4.698 4.550 -0.001 0.000 0.361 123 Y C -0.648 175.262 175.900 0.018 0.000 1.318 123 Y CA -2.138 56.035 58.100 0.121 0.000 1.103 123 Y CB -0.021 38.479 38.460 0.066 0.000 1.650 123 Y HN 0.093 nan 8.280 nan 0.000 0.436 124 K N 0.627 121.077 120.400 0.083 0.000 6.478 124 K HA -0.117 4.202 4.320 -0.001 0.000 0.706 124 K C -1.062 175.448 176.600 -0.150 0.000 2.136 124 K CA 0.815 57.059 56.287 -0.072 0.000 1.616 124 K CB -0.950 31.543 32.500 -0.011 0.000 1.834 124 K HN 0.966 nan 8.250 nan 0.000 0.304 125 S N 3.309 118.822 115.700 -0.312 0.000 3.065 125 S HA 0.187 4.656 4.470 -0.001 0.000 0.311 125 S C 0.608 175.274 174.600 0.109 0.000 1.204 125 S CA 0.150 58.243 58.200 -0.177 0.000 1.040 125 S CB 1.233 64.351 63.200 -0.137 0.000 1.436 125 S HN 0.871 nan 8.310 nan 0.000 0.532 126 K N 1.840 122.354 120.400 0.190 0.000 3.495 126 K HA -0.307 4.012 4.320 -0.001 0.000 0.315 126 K C 0.945 177.577 176.600 0.052 0.000 1.301 126 K CA 1.826 58.207 56.287 0.158 0.000 0.985 126 K CB -1.850 30.759 32.500 0.180 0.000 1.244 126 K HN 0.792 nan 8.250 nan 0.000 0.433 127 K N 0.101 120.511 120.400 0.016 0.000 2.463 127 K HA -0.301 4.018 4.320 -0.001 0.000 0.221 127 K C 0.873 177.450 176.600 -0.038 0.000 0.697 127 K CA 2.335 58.610 56.287 -0.019 0.000 0.893 127 K CB -0.588 31.893 32.500 -0.032 0.000 0.389 127 K HN 0.510 nan 8.250 nan 0.000 0.976 128 K N 1.074 121.435 120.400 -0.064 0.000 2.123 128 K HA 0.373 4.692 4.320 -0.001 0.000 0.259 128 K C -0.942 175.576 176.600 -0.137 0.000 0.960 128 K CA -0.225 56.002 56.287 -0.100 0.000 0.872 128 K CB 1.766 34.201 32.500 -0.109 0.000 1.079 128 K HN 0.371 nan 8.250 nan 0.000 0.440 129 A N 4.263 126.969 122.820 -0.190 0.000 2.526 129 A HA 0.298 4.617 4.320 -0.001 0.000 0.287 129 A C -0.817 176.562 177.584 -0.342 0.000 1.232 129 A CA 0.326 52.231 52.037 -0.220 0.000 0.900 129 A CB -1.024 17.828 19.000 -0.246 0.000 1.077 129 A HN 0.656 nan 8.150 nan 0.000 0.535 130 F N -0.613 119.222 119.950 -0.192 0.000 4.174 130 F HA 0.246 4.772 4.527 -0.001 0.000 0.313 130 F C 0.672 176.146 175.800 -0.544 0.000 0.911 130 F CA -0.166 57.672 58.000 -0.271 0.000 0.783 130 F CB 0.356 39.178 39.000 -0.297 0.000 1.823 130 F HN 0.324 nan 8.300 nan 0.000 0.455 131 T N 0.134 113.886 114.554 -1.335 0.000 2.888 131 T HA 0.543 4.892 4.350 -0.001 0.000 0.283 131 T C -1.014 173.176 174.700 -0.850 0.000 1.013 131 T CA -0.400 60.993 62.100 -1.178 0.000 0.938 131 T CB 1.401 69.472 68.868 -1.328 0.000 1.298 131 T HN 0.335 nan 8.240 nan 0.000 0.580 132 K N 0.045 120.088 120.400 -0.595 0.000 2.259 132 K HA 0.537 4.856 4.320 -0.001 0.000 0.249 132 K C -1.908 174.689 176.600 -0.005 0.000 0.942 132 K CA -0.875 55.205 56.287 -0.344 0.000 0.816 132 K CB 1.011 33.190 32.500 -0.535 0.000 1.155 132 K HN 0.563 nan 8.250 nan 0.000 0.428 133 Y N 1.377 121.653 120.300 -0.040 0.000 2.425 133 Y HA 0.500 5.049 4.550 -0.001 0.000 0.344 133 Y C -0.532 175.265 175.900 -0.172 0.000 0.969 133 Y CA -0.845 57.226 58.100 -0.049 0.000 1.052 133 Y CB 1.848 40.285 38.460 -0.038 0.000 1.215 133 Y HN 0.621 nan 8.280 nan 0.000 0.451 134 S N 4.072 119.291 115.700 -0.803 0.000 2.564 134 S HA 0.686 5.155 4.470 -0.001 0.000 0.278 134 S C -0.006 173.731 174.600 -1.438 0.000 1.333 134 S CA -0.044 57.644 58.200 -0.854 0.000 1.048 134 S CB -0.117 62.762 63.200 -0.534 0.000 0.900 134 S HN 0.999 nan 8.310 nan 0.000 0.505 135 A N 3.784 126.027 122.820 -0.961 0.000 2.271 135 A HA 0.437 4.756 4.320 -0.001 0.000 0.288 135 A C 0.124 177.182 177.584 -0.876 0.000 1.094 135 A CA -0.689 50.898 52.037 -0.749 0.000 0.828 135 A CB 0.124 18.884 19.000 -0.400 0.000 1.091 135 A HN 0.913 nan 8.150 nan 0.000 0.493 136 K N 1.335 121.421 120.400 -0.522 0.000 2.320 136 K HA -0.036 4.283 4.320 -0.001 0.000 0.273 136 K C -1.132 175.321 176.600 -0.245 0.000 1.146 136 K CA 0.504 56.576 56.287 -0.359 0.000 1.144 136 K CB -0.608 31.813 32.500 -0.132 0.000 0.878 136 K HN 0.559 nan 8.250 nan 0.000 0.458 137 Y N 3.634 123.859 120.300 -0.125 0.000 2.666 137 Y HA -0.081 4.468 4.550 -0.001 0.000 0.337 137 Y C 1.024 176.886 175.900 -0.063 0.000 1.188 137 Y CA 0.267 58.306 58.100 -0.101 0.000 1.952 137 Y CB -0.755 37.650 38.460 -0.091 0.000 1.950 137 Y HN 0.735 nan 8.280 nan 0.000 0.411 138 A N 2.532 125.392 122.820 0.067 0.000 1.702 138 A HA -0.306 4.013 4.320 -0.001 0.000 0.229 138 A C 0.623 178.232 177.584 0.042 0.000 1.240 138 A CA 0.533 52.591 52.037 0.035 0.000 0.725 138 A CB -1.172 17.846 19.000 0.030 0.000 1.188 138 A HN 0.776 nan 8.150 nan 0.000 0.251 139 Q N 0.080 119.899 119.800 0.032 0.000 2.324 139 Q HA -0.178 4.161 4.340 -0.001 0.000 0.328 139 Q C -0.112 175.919 176.000 0.052 0.000 1.193 139 Q CA 1.832 57.658 55.803 0.038 0.000 1.059 139 Q CB -0.549 28.207 28.738 0.030 0.000 1.179 139 Q HN 0.877 nan 8.270 nan 0.000 0.294 140 D N 0.807 121.251 120.400 0.073 0.000 2.945 140 D HA 0.353 4.992 4.640 -0.001 0.000 0.366 140 D C 1.242 177.594 176.300 0.087 0.000 1.352 140 D CA 0.512 54.557 54.000 0.075 0.000 0.810 140 D CB -0.196 40.660 40.800 0.094 0.000 1.170 140 D HN 0.476 nan 8.370 nan 0.000 0.461 141 G N 0.080 108.929 108.800 0.081 0.000 2.470 141 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.220 141 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.220 141 G C 1.570 176.514 174.900 0.073 0.000 1.121 141 G CA 0.731 45.885 45.100 0.089 0.000 0.766 141 G HN 0.426 nan 8.290 nan 0.000 0.553 142 A N 1.013 123.867 122.820 0.056 0.000 1.908 142 A HA 0.112 4.431 4.320 -0.001 0.000 0.218 142 A C 2.700 180.306 177.584 0.036 0.000 1.181 142 A CA 2.088 54.151 52.037 0.042 0.000 0.627 142 A CB -1.028 17.990 19.000 0.031 0.000 0.818 142 A HN 0.494 nan 8.150 nan 0.000 0.445 143 G N -0.239 108.583 108.800 0.035 0.000 2.440 143 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.218 143 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.218 143 G C 1.422 176.343 174.900 0.035 0.000 1.154 143 G CA 1.288 46.404 45.100 0.026 0.000 0.767 143 G HN 0.402 nan 8.290 nan 0.000 0.552 144 I N 0.531 121.134 120.570 0.055 0.000 2.286 144 I HA -0.022 4.147 4.170 -0.001 0.000 0.245 144 I C 2.614 178.751 176.117 0.033 0.000 1.104 144 I CA 0.939 62.270 61.300 0.052 0.000 1.397 144 I CB -0.068 37.978 38.000 0.076 0.000 1.072 144 I HN 0.053 nan 8.210 nan 0.000 0.417 145 E N -0.020 120.207 120.200 0.046 0.000 2.106 145 E HA -0.217 4.133 4.350 -0.001 0.000 0.192 145 E C 2.323 178.946 176.600 0.038 0.000 0.984 145 E CA 0.823 57.252 56.400 0.049 0.000 0.806 145 E CB -0.283 29.454 29.700 0.062 0.000 0.750 145 E HN 0.417 nan 8.360 nan 0.000 0.458 146 R N 1.080 121.598 120.500 0.030 0.000 2.090 146 R HA -0.078 4.261 4.340 -0.001 0.000 0.228 146 R C 1.961 178.271 176.300 0.018 0.000 1.110 146 R CA 1.093 57.207 56.100 0.022 0.000 0.973 146 R CB 0.129 30.439 30.300 0.017 0.000 0.869 146 R HN 0.119 nan 8.270 nan 0.000 0.440 147 E N 0.341 120.550 120.200 0.015 0.000 2.150 147 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 147 E C 1.923 178.528 176.600 0.007 0.000 0.985 147 E CA 0.949 57.353 56.400 0.007 0.000 0.814 147 E CB -0.058 29.643 29.700 0.001 0.000 0.752 147 E HN 0.256 nan 8.360 nan 0.000 0.466 148 L N 0.717 121.950 121.223 0.016 0.000 2.093 148 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 148 L C 2.246 179.137 176.870 0.036 0.000 1.085 148 L CA 1.485 56.341 54.840 0.026 0.000 0.755 148 L CB -0.187 41.898 42.059 0.044 0.000 0.904 148 L HN 0.036 nan 8.230 nan 0.000 0.435 149 A N -0.520 122.319 122.820 0.033 0.000 1.969 149 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 149 A C 2.343 179.945 177.584 0.031 0.000 1.169 149 A CA 1.432 53.489 52.037 0.033 0.000 0.635 149 A CB -0.450 18.567 19.000 0.028 0.000 0.810 149 A HN 0.453 nan 8.150 nan 0.000 0.445 150 R N -0.902 119.614 120.500 0.027 0.000 2.081 150 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 150 R C 2.026 178.353 176.300 0.045 0.000 1.131 150 R CA 1.490 57.608 56.100 0.030 0.000 0.960 150 R CB -0.538 29.773 30.300 0.019 0.000 0.856 150 R HN 0.578 nan 8.270 nan 0.000 0.436 151 I N 2.136 122.730 120.570 0.040 0.000 2.361 151 I HA -0.283 3.886 4.170 -0.001 0.000 0.251 151 I C 1.873 178.035 176.117 0.074 0.000 1.133 151 I CA 1.662 62.995 61.300 0.055 0.000 1.413 151 I CB -0.109 37.913 38.000 0.038 0.000 1.073 151 I HN 0.101 nan 8.210 nan 0.000 0.424 152 K N 0.251 120.687 120.400 0.060 0.000 2.217 152 K HA -0.105 4.214 4.320 -0.001 0.000 0.202 152 K C 1.838 178.467 176.600 0.048 0.000 1.051 152 K CA 1.119 57.441 56.287 0.057 0.000 0.952 152 K CB -0.435 32.095 32.500 0.050 0.000 0.736 152 K HN 0.252 nan 8.250 nan 0.000 0.453 153 K N -0.549 119.877 120.400 0.045 0.000 2.504 153 K HA 0.009 4.328 4.320 -0.001 0.000 0.195 153 K C 0.217 176.850 176.600 0.054 0.000 1.036 153 K CA 0.814 57.108 56.287 0.012 0.000 0.984 153 K CB 0.011 32.525 32.500 0.024 0.000 0.788 153 K HN 0.262 nan 8.250 nan 0.000 0.488 154 Y N -1.699 118.612 120.300 0.019 0.000 2.860 154 Y HA 0.451 5.000 4.550 -0.001 0.000 0.230 154 Y C -1.258 174.658 175.900 0.027 0.000 2.375 154 Y CA -1.051 57.062 58.100 0.022 0.000 0.933 154 Y CB 1.497 39.970 38.460 0.022 0.000 2.094 154 Y HN -0.201 nan 8.280 nan 0.000 0.400 155 A N 1.509 124.480 122.820 0.253 0.000 2.730 155 A HA 0.382 4.701 4.320 -0.001 0.000 0.280 155 A C -0.724 176.887 177.584 0.045 0.000 1.307 155 A CA -0.062 52.068 52.037 0.155 0.000 0.933 155 A CB -0.604 18.541 19.000 0.241 0.000 1.431 155 A HN 0.562 nan 8.150 nan 0.000 0.601 156 S N -0.047 115.695 115.700 0.071 0.000 2.580 156 S HA 0.335 4.804 4.470 -0.001 0.000 0.266 156 S C 0.562 175.203 174.600 0.069 0.000 1.354 156 S CA 0.095 58.344 58.200 0.081 0.000 1.008 156 S CB 0.826 64.107 63.200 0.135 0.000 0.898 156 S HN 1.162 nan 8.310 nan 0.000 0.555 157 V N 2.561 122.507 119.914 0.053 0.000 2.248 157 V HA 0.111 4.230 4.120 -0.001 0.000 0.309 157 V C -0.008 176.094 176.094 0.013 0.000 1.722 157 V CA -0.438 61.883 62.300 0.034 0.000 1.693 157 V CB -1.449 30.393 31.823 0.032 0.000 1.470 157 V HN 0.765 nan 8.190 nan 0.000 0.518 158 V N 2.702 122.638 119.914 0.035 0.000 3.243 158 V HA -0.261 3.858 4.120 -0.001 0.000 0.252 158 V C 0.667 176.767 176.094 0.010 0.000 1.835 158 V CA 1.178 63.502 62.300 0.039 0.000 1.701 158 V CB -0.948 30.901 31.823 0.044 0.000 0.846 158 V HN 0.829 nan 8.190 nan 0.000 0.416 159 R N 2.648 123.171 120.500 0.039 0.000 2.808 159 R HA 0.873 5.213 4.340 -0.001 0.000 0.272 159 R C -1.348 174.960 176.300 0.015 0.000 0.995 159 R CA -0.950 55.156 56.100 0.009 0.000 0.917 159 R CB 2.627 32.977 30.300 0.083 0.000 1.217 159 R HN 0.466 nan 8.270 nan 0.000 0.471 160 V N 2.267 122.167 119.914 -0.022 0.000 2.735 160 V HA 0.390 4.509 4.120 -0.001 0.000 0.310 160 V C -1.092 174.974 176.094 -0.048 0.000 1.061 160 V CA -0.885 61.393 62.300 -0.036 0.000 0.913 160 V CB 2.235 34.042 31.823 -0.027 0.000 1.005 160 V HN 0.488 nan 8.190 nan 0.000 0.428 161 L N 6.295 127.464 121.223 -0.089 0.000 2.275 161 L HA 0.774 5.113 4.340 -0.001 0.000 0.288 161 L C -0.575 176.222 176.870 -0.122 0.000 1.046 161 L CA 0.515 55.288 54.840 -0.113 0.000 0.805 161 L CB 1.374 43.298 42.059 -0.226 0.000 1.193 161 L HN 0.468 nan 8.230 nan 0.000 0.426 162 V N 4.145 124.006 119.914 -0.089 0.000 3.130 162 V HA 0.632 4.751 4.120 -0.001 0.000 0.310 162 V C -0.925 175.125 176.094 -0.073 0.000 1.158 162 V CA -0.723 61.503 62.300 -0.123 0.000 1.029 162 V CB 2.167 33.907 31.823 -0.139 0.000 1.057 162 V HN 0.961 nan 8.190 nan 0.000 0.436 163 H N -0.634 118.396 119.070 -0.067 0.000 2.980 163 H HA 0.611 5.166 4.556 -0.001 0.000 0.367 163 H C -1.206 174.096 175.328 -0.043 0.000 1.206 163 H CA -0.642 55.389 56.048 -0.029 0.000 1.126 163 H CB 1.919 31.681 29.762 0.001 0.000 1.838 163 H HN 0.591 nan 8.280 nan 0.000 0.552 164 T N 0.134 114.765 114.554 0.128 0.000 2.767 164 T HA 0.144 4.493 4.350 -0.001 0.000 0.288 164 T C 0.264 175.161 174.700 0.328 0.000 0.963 164 T CA -0.899 61.274 62.100 0.122 0.000 1.019 164 T CB 1.597 70.543 68.868 0.130 0.000 0.923 164 T HN 0.610 nan 8.240 nan 0.000 0.468 165 Q N 3.184 123.135 119.800 0.252 0.000 2.452 165 Q HA 0.271 4.610 4.340 -0.001 0.000 0.230 165 Q C 0.760 176.838 176.000 0.131 0.000 1.180 165 Q CA -0.319 55.613 55.803 0.215 0.000 0.914 165 Q CB 0.074 28.921 28.738 0.182 0.000 1.408 165 Q HN 0.865 nan 8.270 nan 0.000 0.520 166 I N 2.865 123.492 120.570 0.096 0.000 2.493 166 I HA -0.206 3.963 4.170 -0.001 0.000 0.254 166 I C 2.056 178.088 176.117 -0.143 0.000 1.160 166 I CA 0.758 62.002 61.300 -0.093 0.000 1.445 166 I CB 0.138 38.105 38.000 -0.055 0.000 1.086 166 I HN 0.537 nan 8.210 nan 0.000 0.433 167 R N 1.361 121.818 120.500 -0.071 0.000 2.293 167 R HA -0.223 4.116 4.340 -0.001 0.000 0.219 167 R C 1.931 178.188 176.300 -0.072 0.000 1.091 167 R CA 1.224 57.278 56.100 -0.076 0.000 1.004 167 R CB -0.316 29.955 30.300 -0.049 0.000 0.865 167 R HN 0.123 nan 8.270 nan 0.000 0.469 168 K N -0.961 119.404 120.400 -0.059 0.000 2.001 168 K HA -0.119 4.200 4.320 -0.001 0.000 0.214 168 K C 1.542 178.116 176.600 -0.043 0.000 1.050 168 K CA 2.292 58.560 56.287 -0.031 0.000 0.934 168 K CB -0.419 32.082 32.500 0.002 0.000 0.718 168 K HN 0.287 nan 8.250 nan 0.000 0.443 169 T N -2.753 111.754 114.554 -0.078 0.000 3.705 169 T HA 0.163 4.512 4.350 -0.001 0.000 0.267 169 T C -2.072 172.521 174.700 -0.178 0.000 0.954 169 T CA 0.003 62.049 62.100 -0.090 0.000 1.149 169 T CB -0.477 68.372 68.868 -0.032 0.000 1.118 169 T HN 0.119 nan 8.240 nan 0.000 0.414 170 P HA 0.292 nan 4.420 nan 0.000 0.224 170 P C 0.024 177.060 177.300 -0.440 0.000 1.157 170 P CA 0.412 63.205 63.100 -0.512 0.000 0.799 170 P CB 0.145 31.248 31.700 -0.994 0.000 0.809 171 L N 0.039 121.053 121.223 -0.347 0.000 2.276 171 L HA 0.390 4.729 4.340 -0.001 0.000 0.286 171 L C 1.770 178.531 176.870 -0.183 0.000 1.061 171 L CA -0.407 54.278 54.840 -0.258 0.000 0.807 171 L CB 1.058 42.954 42.059 -0.271 0.000 1.177 171 L HN -0.159 nan 8.230 nan 0.000 0.429 172 A N 2.713 125.453 122.820 -0.134 0.000 1.933 172 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 172 A C 1.217 178.752 177.584 -0.083 0.000 1.175 172 A CA 0.678 52.660 52.037 -0.092 0.000 0.628 172 A CB -0.433 18.531 19.000 -0.060 0.000 0.814 172 A HN 0.785 nan 8.150 nan 0.000 0.444 173 Q N 0.010 119.761 119.800 -0.083 0.000 2.315 173 Q HA 0.057 4.396 4.340 -0.001 0.000 0.289 173 Q C 0.583 176.510 176.000 -0.121 0.000 1.044 173 Q CA 0.513 56.258 55.803 -0.095 0.000 0.920 173 Q CB 0.633 29.337 28.738 -0.056 0.000 1.214 173 Q HN 0.462 nan 8.270 nan 0.000 0.392 174 K N 2.679 122.989 120.400 -0.150 0.000 2.365 174 K HA 0.058 4.377 4.320 -0.001 0.000 0.197 174 K C 0.258 176.755 176.600 -0.171 0.000 1.042 174 K CA 0.598 56.793 56.287 -0.153 0.000 0.987 174 K CB 0.188 32.604 32.500 -0.139 0.000 0.779 174 K HN 0.312 nan 8.250 nan 0.000 0.484 175 K N 1.406 121.668 120.400 -0.230 0.000 2.205 175 K HA 0.427 4.746 4.320 -0.001 0.000 0.279 175 K C -0.667 175.895 176.600 -0.062 0.000 1.027 175 K CA -0.432 55.705 56.287 -0.250 0.000 0.932 175 K CB 0.952 33.205 32.500 -0.412 0.000 1.032 175 K HN 0.187 nan 8.250 nan 0.000 0.466 176 A N 3.549 126.347 122.820 -0.037 0.000 2.351 176 A HA 0.229 4.549 4.320 -0.001 0.000 0.257 176 A C -1.069 176.605 177.584 0.149 0.000 1.087 176 A CA -0.251 51.854 52.037 0.114 0.000 0.798 176 A CB 0.074 19.026 19.000 -0.082 0.000 1.033 176 A HN 0.840 nan 8.150 nan 0.000 0.488 177 H N 0.683 119.834 119.070 0.134 0.000 2.638 177 H HA 0.461 5.016 4.556 -0.001 0.000 0.317 177 H C -0.464 174.926 175.328 0.104 0.000 1.006 177 H CA -0.429 55.688 56.048 0.115 0.000 1.222 177 H CB 1.061 30.894 29.762 0.118 0.000 1.419 177 H HN 0.569 nan 8.280 nan 0.000 0.489 178 L N 2.538 123.867 121.223 0.178 0.000 2.436 178 L HA 0.651 4.990 4.340 -0.001 0.000 0.265 178 L C -0.142 176.783 176.870 0.092 0.000 1.168 178 L CA 0.031 54.947 54.840 0.127 0.000 0.815 178 L CB 0.391 42.500 42.059 0.083 0.000 1.109 178 L HN 0.792 nan 8.230 nan 0.000 0.462 179 A N 3.582 126.433 122.820 0.051 0.000 2.587 179 A HA 0.617 4.937 4.320 -0.001 0.000 0.293 179 A C -1.337 176.261 177.584 0.023 0.000 1.087 179 A CA -0.636 51.423 52.037 0.037 0.000 0.692 179 A CB 1.212 20.216 19.000 0.007 0.000 1.291 179 A HN 0.692 nan 8.150 nan 0.000 0.407 180 E N 1.446 121.673 120.200 0.045 0.000 2.145 180 E HA 0.651 5.000 4.350 -0.001 0.000 0.270 180 E C -1.531 175.100 176.600 0.053 0.000 0.906 180 E CA -0.383 56.043 56.400 0.044 0.000 0.761 180 E CB 0.877 30.615 29.700 0.063 0.000 1.116 180 E HN 0.543 nan 8.360 nan 0.000 0.408 181 I N 3.937 124.484 120.570 -0.038 0.000 2.465 181 I HA 0.202 4.371 4.170 -0.001 0.000 0.291 181 I C -0.072 175.855 176.117 -0.316 0.000 1.014 181 I CA -0.894 60.321 61.300 -0.142 0.000 1.093 181 I CB 2.080 40.025 38.000 -0.090 0.000 1.267 181 I HN 0.615 nan 8.210 nan 0.000 0.431 182 Q N 4.914 124.237 119.800 -0.796 0.000 2.306 182 Q HA 0.430 4.769 4.340 -0.001 0.000 0.241 182 Q C -1.528 174.218 176.000 -0.423 0.000 0.948 182 Q CA -0.532 54.850 55.803 -0.701 0.000 0.886 182 Q CB 1.108 29.102 28.738 -1.240 0.000 1.227 182 Q HN 0.370 nan 8.270 nan 0.000 0.457 183 L N 3.010 124.098 121.223 -0.224 0.000 2.322 183 L HA 0.510 4.849 4.340 -0.001 0.000 0.281 183 L C -0.795 176.010 176.870 -0.108 0.000 1.014 183 L CA -0.344 54.414 54.840 -0.137 0.000 0.815 183 L CB 1.079 43.100 42.059 -0.063 0.000 1.247 183 L HN 0.736 nan 8.230 nan 0.000 0.421 184 N N 0.544 119.189 118.700 -0.093 0.000 2.312 184 N HA 0.901 5.640 4.740 -0.001 0.000 0.296 184 N C 0.125 175.599 175.510 -0.061 0.000 1.193 184 N CA -0.406 52.608 53.050 -0.061 0.000 0.773 184 N CB 2.871 41.331 38.487 -0.046 0.000 1.435 184 N HN 0.785 nan 8.380 nan 0.000 0.484 185 G N -0.917 107.850 108.800 -0.055 0.000 2.600 185 G HA2 0.380 4.339 3.960 -0.001 0.000 0.103 185 G HA3 0.380 4.339 3.960 -0.001 0.000 0.103 185 G C -0.401 174.453 174.900 -0.076 0.000 1.090 185 G CA -0.098 44.955 45.100 -0.080 0.000 1.090 185 G HN 0.723 nan 8.290 nan 0.000 0.500 186 G N -0.359 108.378 108.800 -0.106 0.000 2.773 186 G HA2 0.510 4.469 3.960 -0.001 0.000 0.186 186 G HA3 0.510 4.469 3.960 -0.001 0.000 0.186 186 G C 0.653 175.510 174.900 -0.071 0.000 1.411 186 G CA 1.065 46.104 45.100 -0.101 0.000 1.054 186 G HN 1.495 nan 8.290 nan 0.000 0.579 187 S N -1.087 114.571 115.700 -0.070 0.000 2.558 187 S HA -0.049 4.420 4.470 -0.001 0.000 0.287 187 S C 1.643 176.229 174.600 -0.023 0.000 1.321 187 S CA -0.184 57.991 58.200 -0.041 0.000 1.048 187 S CB 0.363 63.539 63.200 -0.041 0.000 0.844 187 S HN 0.502 nan 8.310 nan 0.000 0.512 188 I N 4.574 125.145 120.570 0.001 0.000 2.226 188 I HA -0.100 4.069 4.170 -0.001 0.000 0.245 188 I C 2.289 178.429 176.117 0.038 0.000 1.100 188 I CA 1.910 63.225 61.300 0.024 0.000 1.374 188 I CB -0.702 37.320 38.000 0.037 0.000 1.057 188 I HN 0.753 nan 8.210 nan 0.000 0.413 189 S N 0.792 116.512 115.700 0.034 0.000 2.356 189 S HA -0.242 4.227 4.470 -0.001 0.000 0.223 189 S C 1.796 176.450 174.600 0.089 0.000 1.032 189 S CA 1.633 59.865 58.200 0.054 0.000 1.005 189 S CB -0.653 62.572 63.200 0.042 0.000 0.867 189 S HN 0.746 nan 8.310 nan 0.000 0.449 190 E N 1.747 121.988 120.200 0.069 0.000 2.153 190 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 190 E C 1.975 178.666 176.600 0.152 0.000 0.988 190 E CA 1.002 57.465 56.400 0.104 0.000 0.811 190 E CB -0.236 29.416 29.700 -0.080 0.000 0.746 190 E HN 0.408 nan 8.360 nan 0.000 0.466 191 K N 1.132 121.574 120.400 0.070 0.000 2.057 191 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 191 K C 2.131 178.814 176.600 0.139 0.000 1.049 191 K CA 1.485 57.819 56.287 0.078 0.000 0.931 191 K CB 0.019 32.537 32.500 0.030 0.000 0.714 191 K HN 0.066 nan 8.250 nan 0.000 0.440 192 V N 1.364 121.357 119.914 0.131 0.000 2.307 192 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 192 V C 1.979 178.180 176.094 0.179 0.000 1.045 192 V CA 2.213 64.594 62.300 0.135 0.000 1.024 192 V CB -0.567 31.319 31.823 0.106 0.000 0.651 192 V HN 0.444 nan 8.190 nan 0.000 0.449 193 D N -0.957 119.576 120.400 0.221 0.000 2.104 193 D HA -0.217 4.422 4.640 -0.001 0.000 0.194 193 D C 2.094 178.523 176.300 0.216 0.000 0.994 193 D CA 1.648 55.785 54.000 0.228 0.000 0.830 193 D CB -0.155 40.815 40.800 0.285 0.000 0.959 193 D HN 0.530 nan 8.370 nan 0.000 0.452 194 W N 0.593 121.921 121.300 0.048 0.000 2.358 194 W HA -0.111 4.548 4.660 -0.001 0.000 0.303 194 W C 2.353 178.927 176.519 0.093 0.000 1.208 194 W CA 0.862 58.240 57.345 0.055 0.000 1.274 194 W CB -0.245 29.200 29.460 -0.025 0.000 1.138 194 W HN 0.065 nan 8.180 nan 0.000 0.515 195 A N 0.295 123.266 122.820 0.252 0.000 1.972 195 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 195 A C 2.044 179.790 177.584 0.269 0.000 1.169 195 A CA 1.502 53.661 52.037 0.203 0.000 0.635 195 A CB -0.850 18.245 19.000 0.158 0.000 0.810 195 A HN 0.170 nan 8.150 nan 0.000 0.446 196 R N 0.029 120.670 120.500 0.235 0.000 2.075 196 R HA -0.113 4.227 4.340 -0.001 0.000 0.232 196 R C 1.804 178.016 176.300 -0.148 0.000 1.126 196 R CA 1.735 57.976 56.100 0.236 0.000 0.963 196 R CB -0.337 30.085 30.300 0.203 0.000 0.858 196 R HN 0.679 nan 8.270 nan 0.000 0.435 197 E N -0.829 119.287 120.200 -0.140 0.000 2.150 197 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 197 E C 1.817 178.224 176.600 -0.322 0.000 0.985 197 E CA 0.990 57.211 56.400 -0.298 0.000 0.814 197 E CB -0.079 29.386 29.700 -0.390 0.000 0.752 197 E HN 0.494 nan 8.360 nan 0.000 0.466 198 H N -0.305 118.644 119.070 -0.202 0.000 2.428 198 H HA -0.102 4.454 4.556 -0.001 0.000 0.296 198 H C 1.789 177.055 175.328 -0.103 0.000 1.062 198 H CA 1.385 57.365 56.048 -0.114 0.000 1.350 198 H CB -0.316 29.437 29.762 -0.016 0.000 1.403 198 H HN 0.312 nan 8.280 nan 0.000 0.533 199 F N 0.750 120.708 119.950 0.014 0.000 2.325 199 F HA 0.022 4.548 4.527 -0.001 0.000 0.299 199 F C 1.616 177.403 175.800 -0.021 0.000 1.090 199 F CA 0.562 58.556 58.000 -0.009 0.000 1.392 199 F CB -0.240 38.747 39.000 -0.022 0.000 1.053 199 F HN -0.060 nan 8.300 nan 0.000 0.521 200 E N 2.004 121.807 120.200 -0.663 0.000 2.401 200 E HA -0.108 4.241 4.350 -0.001 0.000 0.199 200 E C 0.131 176.631 176.600 -0.166 0.000 1.023 200 E CA 0.977 57.118 56.400 -0.431 0.000 0.859 200 E CB -0.364 29.067 29.700 -0.448 0.000 0.780 200 E HN 0.713 nan 8.360 nan 0.000 0.523 201 K N -1.280 119.032 120.400 -0.146 0.000 2.555 201 K HA 0.366 4.685 4.320 -0.001 0.000 0.279 201 K C -0.288 176.278 176.600 -0.056 0.000 0.986 201 K CA -0.701 55.527 56.287 -0.098 0.000 0.880 201 K CB 1.348 33.749 32.500 -0.164 0.000 1.474 201 K HN -0.282 nan 8.250 nan 0.000 0.433 202 T N 0.261 114.801 114.554 -0.023 0.000 2.748 202 T HA 0.301 4.650 4.350 -0.001 0.000 0.304 202 T C -0.659 174.053 174.700 0.022 0.000 1.041 202 T CA -0.261 61.843 62.100 0.008 0.000 1.033 202 T CB 0.414 69.294 68.868 0.020 0.000 0.995 202 T HN 0.336 nan 8.240 nan 0.000 0.536 203 V N 1.972 121.943 119.914 0.095 0.000 2.760 203 V HA 0.726 4.846 4.120 -0.001 0.000 0.309 203 V C 0.236 176.460 176.094 0.216 0.000 1.077 203 V CA -1.047 61.346 62.300 0.154 0.000 0.910 203 V CB 1.431 33.401 31.823 0.246 0.000 1.008 203 V HN 1.158 nan 8.190 nan 0.000 0.424 204 A N 2.989 125.843 122.820 0.056 0.000 2.248 204 A HA 0.723 5.043 4.320 -0.001 0.000 0.316 204 A C 1.274 178.572 177.584 -0.477 0.000 1.101 204 A CA 0.173 52.184 52.037 -0.043 0.000 0.875 204 A CB 1.170 20.146 19.000 -0.039 0.000 1.207 204 A HN 1.524 nan 8.150 nan 0.000 0.504 205 V N -1.648 117.919 119.914 -0.578 0.000 2.490 205 V HA -0.177 3.942 4.120 -0.001 0.000 0.250 205 V C 1.410 177.315 176.094 -0.316 0.000 1.061 205 V CA 2.310 64.214 62.300 -0.660 0.000 1.064 205 V CB -1.165 30.540 31.823 -0.197 0.000 0.670 205 V HN 0.768 nan 8.190 nan 0.000 0.461 206 D N 0.671 120.972 120.400 -0.164 0.000 2.182 206 D HA -0.180 4.459 4.640 -0.001 0.000 0.201 206 D C 2.309 178.547 176.300 -0.102 0.000 0.986 206 D CA 1.984 55.934 54.000 -0.082 0.000 0.847 206 D CB -0.040 40.738 40.800 -0.037 0.000 0.942 206 D HN 0.580 nan 8.370 nan 0.000 0.467 207 S N -0.176 115.431 115.700 -0.155 0.000 2.414 207 S HA -0.071 4.398 4.470 -0.001 0.000 0.227 207 S C 1.890 176.370 174.600 -0.199 0.000 1.022 207 S CA 0.412 58.542 58.200 -0.117 0.000 0.958 207 S CB 0.112 63.283 63.200 -0.048 0.000 0.797 207 S HN 0.129 nan 8.310 nan 0.000 0.493 208 V N -0.033 119.637 119.914 -0.407 0.000 2.500 208 V HA 0.328 4.447 4.120 -0.001 0.000 0.243 208 V C -0.370 175.388 176.094 -0.559 0.000 1.039 208 V CA 0.918 62.841 62.300 -0.629 0.000 1.053 208 V CB -0.072 31.117 31.823 -1.056 0.000 0.695 208 V HN 0.380 nan 8.190 nan 0.000 0.463 209 F N 0.413 120.295 119.950 -0.113 0.000 2.551 209 F HA 0.669 5.196 4.527 -0.001 0.000 0.316 209 F C -0.034 175.735 175.800 -0.052 0.000 1.089 209 F CA -1.582 56.379 58.000 -0.065 0.000 0.915 209 F CB 1.512 40.473 39.000 -0.065 0.000 1.186 209 F HN -0.014 nan 8.300 nan 0.000 0.456 210 E N 1.217 121.532 120.200 0.191 0.000 2.318 210 E HA 0.284 4.633 4.350 -0.001 0.000 0.265 210 E C -0.893 175.759 176.600 0.086 0.000 1.069 210 E CA -0.387 56.074 56.400 0.102 0.000 0.893 210 E CB 0.795 30.537 29.700 0.071 0.000 1.076 210 E HN 0.571 nan 8.360 nan 0.000 0.414 211 Q N 2.231 122.067 119.800 0.059 0.000 2.352 211 Q HA 0.150 4.489 4.340 -0.001 0.000 0.260 211 Q C 0.162 176.168 176.000 0.011 0.000 0.976 211 Q CA 0.428 56.255 55.803 0.039 0.000 0.881 211 Q CB 0.503 29.273 28.738 0.053 0.000 1.235 211 Q HN 0.716 nan 8.270 nan 0.000 0.419 212 N N 0.309 118.993 118.700 -0.027 0.000 2.941 212 N HA -0.200 4.539 4.740 -0.001 0.000 0.201 212 N C -0.292 175.165 175.510 -0.087 0.000 0.944 212 N CA 0.953 53.960 53.050 -0.072 0.000 1.027 212 N CB -0.280 38.188 38.487 -0.032 0.000 0.992 212 N HN 0.794 nan 8.380 nan 0.000 0.585 213 E N 0.917 121.088 120.200 -0.049 0.000 2.438 213 E HA 0.011 4.360 4.350 -0.001 0.000 0.261 213 E C 0.070 176.628 176.600 -0.070 0.000 1.103 213 E CA 0.334 56.716 56.400 -0.031 0.000 0.959 213 E CB 0.437 30.153 29.700 0.026 0.000 0.958 213 E HN 0.157 nan 8.360 nan 0.000 0.447 214 M N 4.291 123.865 119.600 -0.045 0.000 2.084 214 M HA 0.306 4.785 4.480 -0.001 0.000 0.351 214 M C -0.506 175.769 176.300 -0.043 0.000 1.240 214 M CA -0.046 55.224 55.300 -0.050 0.000 1.083 214 M CB 0.550 33.135 32.600 -0.025 0.000 1.593 214 M HN 0.399 nan 8.290 nan 0.000 0.463 215 I N 2.572 123.094 120.570 -0.081 0.000 2.509 215 I HA 0.299 4.468 4.170 -0.001 0.000 0.293 215 I C -0.738 175.346 176.117 -0.055 0.000 1.020 215 I CA -0.908 60.332 61.300 -0.099 0.000 1.088 215 I CB 2.267 40.098 38.000 -0.282 0.000 1.267 215 I HN 0.491 nan 8.210 nan 0.000 0.430 216 D N 5.168 125.560 120.400 -0.013 0.000 2.225 216 D HA 0.516 5.155 4.640 -0.001 0.000 0.248 216 D C -0.278 176.034 176.300 0.020 0.000 1.096 216 D CA -0.016 53.965 54.000 -0.032 0.000 0.863 216 D CB 1.985 42.776 40.800 -0.016 0.000 1.156 216 D HN 0.535 nan 8.370 nan 0.000 0.450 217 A N 2.971 125.821 122.820 0.049 0.000 2.317 217 A HA 0.726 5.045 4.320 -0.001 0.000 0.327 217 A C -0.335 177.279 177.584 0.051 0.000 1.178 217 A CA -0.641 51.448 52.037 0.087 0.000 0.817 217 A CB 0.583 19.684 19.000 0.169 0.000 1.189 217 A HN 0.555 nan 8.150 nan 0.000 0.489 218 I N 1.225 121.817 120.570 0.037 0.000 2.533 218 I HA 0.729 4.898 4.170 -0.001 0.000 0.290 218 I C 0.174 176.301 176.117 0.017 0.000 1.056 218 I CA -0.439 60.873 61.300 0.019 0.000 1.057 218 I CB 1.936 39.941 38.000 0.009 0.000 1.240 218 I HN 0.828 nan 8.210 nan 0.000 0.423 219 A N 4.809 127.638 122.820 0.014 0.000 2.506 219 A HA 0.866 5.185 4.320 -0.001 0.000 0.305 219 A C -1.673 175.929 177.584 0.029 0.000 1.166 219 A CA -0.579 51.467 52.037 0.015 0.000 0.638 219 A CB 1.590 20.594 19.000 0.006 0.000 1.336 219 A HN 0.341 nan 8.150 nan 0.000 0.493 220 V N 1.281 121.228 119.914 0.055 0.000 2.555 220 V HA 0.616 4.735 4.120 -0.001 0.000 0.302 220 V C 0.859 177.009 176.094 0.092 0.000 1.038 220 V CA -0.008 62.343 62.300 0.085 0.000 0.887 220 V CB 1.312 33.218 31.823 0.139 0.000 0.991 220 V HN 1.314 nan 8.190 nan 0.000 0.434 221 T N 1.961 116.555 114.554 0.065 0.000 2.701 221 T HA 0.277 4.626 4.350 -0.001 0.000 0.303 221 T C 0.128 174.851 174.700 0.038 0.000 1.030 221 T CA -0.502 61.608 62.100 0.017 0.000 1.010 221 T CB 0.281 69.114 68.868 -0.057 0.000 1.007 221 T HN 0.644 nan 8.240 nan 0.000 0.532 222 K N 0.325 120.722 120.400 -0.005 0.000 2.355 222 K HA 0.468 4.787 4.320 -0.001 0.000 0.270 222 K C 0.511 177.100 176.600 -0.020 0.000 1.003 222 K CA -0.410 55.874 56.287 -0.005 0.000 0.957 222 K CB 0.374 32.873 32.500 -0.003 0.000 0.939 222 K HN 0.790 nan 8.250 nan 0.000 0.482 223 G N 0.879 109.664 108.800 -0.025 0.000 2.370 223 G HA2 0.114 4.073 3.960 -0.001 0.000 0.317 223 G HA3 0.114 4.073 3.960 -0.001 0.000 0.317 223 G C -0.108 174.775 174.900 -0.029 0.000 1.162 223 G CA -0.351 44.735 45.100 -0.022 0.000 0.922 223 G HN 0.794 nan 8.290 nan 0.000 0.454 224 H N 2.102 121.159 119.070 -0.022 0.000 2.317 224 H HA 0.315 4.870 4.556 -0.001 0.000 0.304 224 H C 1.759 177.112 175.328 0.041 0.000 1.067 224 H CA 2.517 58.573 56.048 0.015 0.000 1.352 224 H CB 0.299 30.080 29.762 0.031 0.000 1.398 224 H HN 0.958 nan 8.280 nan 0.000 0.510 225 G N -0.896 107.903 108.800 -0.002 0.000 2.246 225 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.196 225 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.196 225 G C -1.003 174.054 174.900 0.262 0.000 1.180 225 G CA -0.202 44.938 45.100 0.067 0.000 1.291 225 G HN 0.371 nan 8.290 nan 0.000 0.508 226 F N 2.509 122.585 119.950 0.209 0.000 2.482 226 F HA 0.829 5.355 4.527 -0.002 0.000 0.331 226 F C -0.221 175.726 175.800 0.246 0.000 1.115 226 F CA -0.311 57.802 58.000 0.188 0.000 0.955 226 F CB 2.121 41.196 39.000 0.125 0.000 1.136 226 F HN 0.720 nan 8.300 nan 0.000 0.452 227 E N 2.995 122.973 120.200 -0.370 0.000 2.408 227 E HA 0.609 4.958 4.350 -0.001 0.000 0.275 227 E C -0.675 175.770 176.600 -0.258 0.000 0.935 227 E CA -1.009 55.287 56.400 -0.172 0.000 0.775 227 E CB 1.997 31.607 29.700 -0.150 0.000 1.277 227 E HN 0.851 nan 8.360 nan 0.000 0.455 228 G N 0.163 108.917 108.800 -0.077 0.000 2.588 228 G HA2 0.210 4.169 3.960 -0.001 0.000 0.281 228 G HA3 0.210 4.169 3.960 -0.001 0.000 0.281 228 G C 0.825 175.746 174.900 0.035 0.000 1.236 228 G CA -0.223 44.869 45.100 -0.013 0.000 0.969 228 G HN 0.368 nan 8.290 nan 0.000 0.504 229 V N -0.277 119.672 119.914 0.059 0.000 2.343 229 V HA -0.192 3.927 4.120 -0.001 0.000 0.247 229 V C 3.120 179.314 176.094 0.168 0.000 1.051 229 V CA 2.486 64.863 62.300 0.128 0.000 1.036 229 V CB -0.927 30.879 31.823 -0.028 0.000 0.654 229 V HN 0.845 nan 8.190 nan 0.000 0.451 230 T N -1.322 113.285 114.554 0.088 0.000 2.746 230 T HA -0.284 4.066 4.350 -0.001 0.000 0.267 230 T C 1.913 176.693 174.700 0.133 0.000 1.039 230 T CA 2.041 64.193 62.100 0.085 0.000 1.142 230 T CB -0.356 68.535 68.868 0.040 0.000 0.866 230 T HN 0.703 nan 8.240 nan 0.000 0.444 231 H N -0.652 118.403 119.070 -0.025 0.000 2.448 231 H HA 0.190 4.745 4.556 -0.002 0.000 0.292 231 H C 2.682 177.975 175.328 -0.057 0.000 1.035 231 H CA 0.530 56.539 56.048 -0.065 0.000 1.349 231 H CB 0.249 29.923 29.762 -0.147 0.000 1.425 231 H HN 0.243 nan 8.280 nan 0.000 0.539 232 R N -0.068 120.437 120.500 0.009 0.000 2.052 232 R HA -0.127 4.212 4.340 -0.001 0.000 0.226 232 R C 1.523 177.696 176.300 -0.211 0.000 1.145 232 R CA 1.687 57.726 56.100 -0.103 0.000 0.952 232 R CB -0.093 30.217 30.300 0.017 0.000 0.847 232 R HN 0.240 nan 8.270 nan 0.000 0.431 233 W N -0.803 120.455 121.300 -0.069 0.000 2.576 233 W HA 0.345 5.004 4.660 -0.001 0.000 0.275 233 W C 0.996 177.482 176.519 -0.055 0.000 1.241 233 W CA 0.897 58.205 57.345 -0.062 0.000 1.328 233 W CB 0.070 29.495 29.460 -0.059 0.000 1.092 233 W HN 0.463 nan 8.180 nan 0.000 0.586 234 G N 0.543 109.425 108.800 0.137 0.000 2.164 234 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.212 234 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.212 234 G C 0.090 175.045 174.900 0.092 0.000 1.031 234 G CA 0.024 45.172 45.100 0.081 0.000 0.730 234 G HN 0.045 nan 8.290 nan 0.000 0.501 235 T N 0.531 115.151 114.554 0.110 0.000 2.874 235 T HA 0.533 4.882 4.350 -0.001 0.000 0.281 235 T C 0.922 175.643 174.700 0.036 0.000 0.994 235 T CA -0.102 62.037 62.100 0.065 0.000 1.015 235 T CB 0.872 69.766 68.868 0.042 0.000 1.028 235 T HN 0.451 nan 8.240 nan 0.000 0.523 236 K N 1.416 121.825 120.400 0.014 0.000 2.126 236 K HA 0.345 4.664 4.320 -0.001 0.000 0.257 236 K C 0.292 176.880 176.600 -0.019 0.000 1.007 236 K CA -0.904 55.385 56.287 0.003 0.000 0.928 236 K CB 0.646 33.147 32.500 0.003 0.000 1.013 236 K HN 0.516 nan 8.250 nan 0.000 0.473 237 K N 1.342 121.726 120.400 -0.026 0.000 2.154 237 K HA 0.234 4.553 4.320 -0.001 0.000 0.264 237 K C -0.679 175.877 176.600 -0.074 0.000 1.008 237 K CA -0.564 55.687 56.287 -0.060 0.000 0.937 237 K CB 0.431 32.903 32.500 -0.047 0.000 1.002 237 K HN 0.422 nan 8.250 nan 0.000 0.469 238 L N 2.798 123.924 121.223 -0.162 0.000 2.255 238 L HA 0.359 4.699 4.340 -0.001 0.000 0.289 238 L C -2.101 174.716 176.870 -0.089 0.000 1.046 238 L CA -2.213 52.521 54.840 -0.176 0.000 0.816 238 L CB 0.928 42.764 42.059 -0.371 0.000 1.197 238 L HN 0.544 nan 8.230 nan 0.000 0.427 239 P HA 0.590 nan 4.420 nan 0.000 0.288 239 P C -0.880 176.602 177.300 0.303 0.000 1.267 239 P CA -0.692 62.486 63.100 0.130 0.000 0.815 239 P CB 2.397 34.143 31.700 0.077 0.000 0.989 240 R N 0.867 121.539 120.500 0.286 0.000 2.780 240 R HA 0.238 4.577 4.340 -0.001 0.000 0.280 240 R C 1.040 177.415 176.300 0.125 0.000 1.016 240 R CA -0.577 55.604 56.100 0.135 0.000 0.854 240 R CB 0.350 30.558 30.300 -0.154 0.000 1.293 240 R HN 0.056 nan 8.270 nan 0.000 0.483 241 K N -0.524 119.897 120.400 0.035 0.000 2.057 241 K HA 0.025 4.344 4.320 -0.001 0.000 0.207 241 K C 0.134 176.748 176.600 0.024 0.000 1.049 241 K CA 1.805 58.105 56.287 0.023 0.000 0.931 241 K CB 0.062 32.569 32.500 0.012 0.000 0.714 241 K HN 0.485 nan 8.250 nan 0.000 0.440 242 T N -0.547 113.979 114.554 -0.048 0.000 2.923 242 T HA 0.339 4.688 4.350 -0.001 0.000 0.311 242 T C -2.026 172.565 174.700 -0.182 0.000 1.183 242 T CA -0.859 61.222 62.100 -0.032 0.000 1.020 242 T CB 0.773 69.613 68.868 -0.046 0.000 1.165 242 T HN 0.156 nan 8.240 nan 0.000 0.482 243 H N 2.142 121.216 119.070 0.007 0.000 3.038 243 H HA 0.353 4.909 4.556 -0.001 0.000 0.362 243 H C 0.455 175.787 175.328 0.007 0.000 1.167 243 H CA -0.689 55.363 56.048 0.007 0.000 1.197 243 H CB 2.313 32.079 29.762 0.006 0.000 1.840 243 H HN 0.530 nan 8.280 nan 0.000 0.540 244 R N 2.108 122.686 120.500 0.129 0.000 2.075 244 R HA 0.031 4.371 4.340 -0.001 0.000 0.232 244 R C 0.406 176.755 176.300 0.082 0.000 1.126 244 R CA 1.404 57.552 56.100 0.080 0.000 0.963 244 R CB -0.153 30.182 30.300 0.058 0.000 0.858 244 R HN 0.645 nan 8.270 nan 0.000 0.435 245 G N -0.576 108.284 108.800 0.099 0.000 2.626 245 G HA2 0.420 4.379 3.960 -0.001 0.000 0.304 245 G HA3 0.420 4.379 3.960 -0.001 0.000 0.304 245 G C -0.333 174.555 174.900 -0.020 0.000 1.385 245 G CA -0.627 44.499 45.100 0.043 0.000 0.957 245 G HN 0.201 nan 8.290 nan 0.000 0.504 246 L N 2.037 123.223 121.223 -0.061 0.000 2.034 246 L HA 0.341 4.681 4.340 -0.001 0.000 0.203 246 L C 1.717 178.415 176.870 -0.286 0.000 1.074 246 L CA 1.217 55.932 54.840 -0.209 0.000 0.748 246 L CB -0.038 41.983 42.059 -0.063 0.000 0.905 246 L HN 0.465 nan 8.230 nan 0.000 0.439 247 R N 0.467 120.884 120.500 -0.139 0.000 2.369 247 R HA 0.294 4.633 4.340 -0.001 0.000 0.310 247 R C -0.861 175.393 176.300 -0.077 0.000 1.141 247 R CA -0.149 55.892 56.100 -0.098 0.000 1.116 247 R CB 0.019 30.287 30.300 -0.054 0.000 1.135 247 R HN -0.029 nan 8.270 nan 0.000 0.529 248 K N 1.668 122.009 120.400 -0.097 0.000 2.499 248 K HA 0.432 4.752 4.320 -0.001 0.000 0.277 248 K C -1.369 175.186 176.600 -0.075 0.000 1.025 248 K CA -0.763 55.479 56.287 -0.075 0.000 0.900 248 K CB 2.277 34.734 32.500 -0.071 0.000 1.494 248 K HN 0.182 nan 8.250 nan 0.000 0.442 249 V N 0.997 120.868 119.914 -0.072 0.000 2.850 249 V HA 0.384 4.503 4.120 -0.001 0.000 0.315 249 V C 1.102 177.163 176.094 -0.055 0.000 1.064 249 V CA 0.110 62.364 62.300 -0.078 0.000 0.979 249 V CB 1.662 33.415 31.823 -0.116 0.000 1.039 249 V HN 0.976 nan 8.190 nan 0.000 0.452 250 A N 1.812 124.608 122.820 -0.040 0.000 1.872 250 A HA 0.028 4.348 4.320 -0.001 0.000 0.214 250 A C 0.901 178.460 177.584 -0.042 0.000 1.187 250 A CA 1.405 53.428 52.037 -0.024 0.000 0.614 250 A CB -0.290 18.703 19.000 -0.013 0.000 0.826 250 A HN 1.023 nan 8.150 nan 0.000 0.442 251 C N -1.204 118.060 119.300 -0.060 0.000 2.535 251 C HA 0.666 5.125 4.460 -0.001 0.000 0.319 251 C C 1.549 176.484 174.990 -0.092 0.000 1.171 251 C CA -0.765 58.207 59.018 -0.078 0.000 1.394 251 C CB 0.444 28.139 27.740 -0.076 0.000 1.990 251 C HN 0.628 nan 8.230 nan 0.000 0.466 252 I N 1.215 121.724 120.570 -0.101 0.000 2.202 252 I HA 0.302 4.471 4.170 -0.001 0.000 0.242 252 I C 0.877 176.935 176.117 -0.099 0.000 1.091 252 I CA 2.070 63.307 61.300 -0.105 0.000 1.368 252 I CB -0.726 37.220 38.000 -0.090 0.000 1.058 252 I HN 0.830 nan 8.210 nan 0.000 0.410 253 G N 0.013 108.752 108.800 -0.102 0.000 3.107 253 G HA2 0.745 4.704 3.960 -0.001 0.000 0.233 253 G HA3 0.745 4.704 3.960 -0.001 0.000 0.233 253 G C -1.469 173.368 174.900 -0.105 0.000 1.168 253 G CA -0.015 45.027 45.100 -0.097 0.000 0.801 253 G HN 0.559 nan 8.290 nan 0.000 0.605 254 A N -1.729 121.031 122.820 -0.099 0.000 2.437 254 A HA 0.602 4.921 4.320 -0.001 0.000 0.288 254 A C 0.537 178.076 177.584 -0.075 0.000 1.201 254 A CA -0.535 51.465 52.037 -0.063 0.000 0.795 254 A CB 0.737 19.735 19.000 -0.004 0.000 1.359 254 A HN 0.716 nan 8.150 nan 0.000 0.435 255 W N 0.594 121.861 121.300 -0.056 0.000 2.335 255 W HA -0.083 4.576 4.660 -0.002 0.000 0.311 255 W C 0.457 176.976 176.519 -0.001 0.000 1.213 255 W CA 1.777 59.078 57.345 -0.073 0.000 1.274 255 W CB -0.535 28.831 29.460 -0.157 0.000 1.148 255 W HN 0.736 nan 8.180 nan 0.000 0.498 256 H N 0.221 119.405 119.070 0.190 0.000 2.483 256 H HA 0.165 4.720 4.556 -0.001 0.000 0.338 256 H C -1.702 173.605 175.328 -0.035 0.000 1.152 256 H CA -2.163 53.919 56.048 0.056 0.000 1.264 256 H CB 0.659 30.463 29.762 0.071 0.000 1.510 256 H HN -0.247 nan 8.280 nan 0.000 0.530 257 P HA -0.012 nan 4.420 nan 0.000 0.266 257 P C -0.883 176.286 177.300 -0.218 0.000 1.195 257 P CA -0.228 62.753 63.100 -0.197 0.000 0.768 257 P CB 0.542 31.918 31.700 -0.540 0.000 0.838 258 A N 4.246 127.003 122.820 -0.104 0.000 2.527 258 A HA 0.511 4.830 4.320 -0.001 0.000 0.313 258 A C -0.077 177.526 177.584 0.031 0.000 1.410 258 A CA 0.071 52.090 52.037 -0.031 0.000 1.060 258 A CB -1.129 17.915 19.000 0.072 0.000 1.137 258 A HN 0.905 nan 8.150 nan 0.000 0.542 259 H N -2.473 116.591 119.070 -0.009 0.000 2.827 259 H HA 0.080 4.635 4.556 -0.001 0.000 0.260 259 H C -1.606 173.718 175.328 -0.006 0.000 1.224 259 H CA -1.089 54.957 56.048 -0.004 0.000 1.737 259 H CB -0.730 29.038 29.762 0.010 0.000 1.891 259 H HN 0.197 nan 8.280 nan 0.000 0.491 260 V N 3.153 123.167 119.914 0.168 0.000 2.326 260 V HA 0.134 4.253 4.120 -0.001 0.000 0.249 260 V C 0.547 176.755 176.094 0.190 0.000 1.114 260 V CA -0.301 62.060 62.300 0.102 0.000 1.028 260 V CB -1.142 30.714 31.823 0.055 0.000 1.170 260 V HN 0.642 nan 8.190 nan 0.000 0.494 261 M N 4.448 124.198 119.600 0.249 0.000 2.233 261 M HA -0.068 4.411 4.480 -0.001 0.000 0.307 261 M C 1.065 177.519 176.300 0.257 0.000 1.026 261 M CA 0.482 55.964 55.300 0.302 0.000 1.109 261 M CB -0.158 32.599 32.600 0.261 0.000 1.463 261 M HN 0.810 nan 8.290 nan 0.000 0.436 262 W N 0.359 121.698 121.300 0.064 0.000 2.584 262 W HA 0.061 4.720 4.660 -0.001 0.000 0.264 262 W C 1.559 178.132 176.519 0.091 0.000 1.264 262 W CA 1.125 58.509 57.345 0.066 0.000 1.306 262 W CB -1.524 27.969 29.460 0.055 0.000 1.110 262 W HN 0.662 nan 8.180 nan 0.000 0.606 263 S N 1.255 116.985 115.700 0.050 0.000 2.423 263 S HA -0.088 4.381 4.470 -0.001 0.000 0.231 263 S C 1.188 175.705 174.600 -0.138 0.000 1.014 263 S CA 0.890 59.008 58.200 -0.137 0.000 0.965 263 S CB -0.800 62.444 63.200 0.073 0.000 0.785 263 S HN 0.152 nan 8.310 nan 0.000 0.495 264 V N 0.934 120.758 119.914 -0.149 0.000 2.924 264 V HA 0.705 4.824 4.120 -0.001 0.000 0.305 264 V C 0.155 175.806 176.094 -0.738 0.000 1.073 264 V CA -0.677 61.423 62.300 -0.333 0.000 1.098 264 V CB 0.507 32.202 31.823 -0.213 0.000 1.000 264 V HN 0.327 nan 8.190 nan 0.000 0.484 265 A N 5.912 128.021 122.820 -1.186 0.000 2.409 265 A HA 0.691 5.010 4.320 -0.001 0.000 0.262 265 A C 0.352 177.324 177.584 -1.021 0.000 1.113 265 A CA -0.470 50.286 52.037 -2.135 0.000 0.790 265 A CB 0.136 18.098 19.000 -1.730 0.000 1.046 265 A HN 0.945 nan 8.150 nan 0.000 0.496 266 R N 0.690 120.789 120.500 -0.670 0.000 2.774 266 R HA 0.610 4.949 4.340 -0.001 0.000 0.272 266 R C -0.235 176.079 176.300 0.023 0.000 1.000 266 R CA -0.424 55.572 56.100 -0.173 0.000 0.906 266 R CB 2.321 32.617 30.300 -0.007 0.000 1.227 266 R HN 0.897 nan 8.270 nan 0.000 0.468 267 A N 0.403 123.235 122.820 0.020 0.000 2.327 267 A HA 0.720 5.039 4.320 -0.001 0.000 0.255 267 A C 0.430 177.953 177.584 -0.101 0.000 1.099 267 A CA 0.777 52.792 52.037 -0.036 0.000 0.801 267 A CB 0.444 19.441 19.000 -0.004 0.000 1.062 267 A HN 0.846 nan 8.150 nan 0.000 0.496 268 G N -1.060 107.425 108.800 -0.524 0.000 2.367 268 G HA2 0.432 4.392 3.960 -0.001 0.000 0.272 268 G HA3 0.432 4.392 3.960 -0.001 0.000 0.272 268 G C -0.856 173.698 174.900 -0.577 0.000 1.271 268 G CA -0.064 44.770 45.100 -0.444 0.000 0.893 268 G HN 1.025 nan 8.290 nan 0.000 0.485 269 Q N 0.358 120.095 119.800 -0.106 0.000 2.373 269 Q HA 0.633 4.972 4.340 -0.001 0.000 0.255 269 Q C 0.241 176.272 176.000 0.052 0.000 0.980 269 Q CA 0.038 55.859 55.803 0.030 0.000 0.882 269 Q CB 0.744 29.586 28.738 0.173 0.000 1.249 269 Q HN 0.636 nan 8.270 nan 0.000 0.438 270 R N 1.924 122.459 120.500 0.058 0.000 2.725 270 R HA 0.673 5.012 4.340 -0.001 0.000 0.277 270 R C -0.904 175.333 176.300 -0.106 0.000 0.987 270 R CA 0.358 56.456 56.100 -0.004 0.000 0.901 270 R CB 1.263 31.539 30.300 -0.039 0.000 1.207 270 R HN 0.990 nan 8.270 nan 0.000 0.463 271 G N 1.916 110.398 108.800 -0.530 0.000 2.756 271 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.678 271 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.678 271 G C -0.790 173.900 174.900 -0.349 0.000 1.349 271 G CA 0.142 44.947 45.100 -0.492 0.000 0.847 271 G HN 1.005 nan 8.290 nan 0.000 0.548 272 Y N -0.012 120.125 120.300 -0.272 0.000 3.380 272 Y HA -0.203 4.346 4.550 -0.002 0.000 0.211 272 Y C 0.469 176.397 175.900 0.047 0.000 1.394 272 Y CA 1.362 59.420 58.100 -0.071 0.000 1.479 272 Y CB -1.997 36.458 38.460 -0.009 0.000 1.483 272 Y HN 0.908 nan 8.280 nan 0.000 0.566 273 H N -0.649 118.420 119.070 -0.002 0.000 2.492 273 H HA 0.579 5.134 4.556 -0.002 0.000 0.345 273 H C 0.172 175.468 175.328 -0.054 0.000 1.136 273 H CA -0.657 55.356 56.048 -0.060 0.000 1.202 273 H CB 1.592 31.326 29.762 -0.048 0.000 1.524 273 H HN 0.232 nan 8.280 nan 0.000 0.506 274 S N 2.143 117.883 115.700 0.066 0.000 2.564 274 S HA 0.276 4.745 4.470 -0.001 0.000 0.278 274 S C -0.375 174.262 174.600 0.061 0.000 1.333 274 S CA -0.533 57.691 58.200 0.040 0.000 1.048 274 S CB 0.089 63.295 63.200 0.009 0.000 0.900 274 S HN 0.484 nan 8.310 nan 0.000 0.505 275 R N 2.024 122.544 120.500 0.032 0.000 2.643 275 R HA 0.391 4.730 4.340 -0.001 0.000 0.269 275 R C -1.459 174.845 176.300 0.008 0.000 1.037 275 R CA -0.620 55.488 56.100 0.013 0.000 0.894 275 R CB 1.540 31.795 30.300 -0.076 0.000 1.238 275 R HN 0.601 nan 8.270 nan 0.000 0.459 276 T N 0.619 115.182 114.554 0.015 0.000 2.809 276 T HA 0.366 4.715 4.350 -0.001 0.000 0.284 276 T C -0.558 174.125 174.700 -0.028 0.000 0.992 276 T CA -0.321 61.778 62.100 -0.002 0.000 0.957 276 T CB 1.562 70.426 68.868 -0.006 0.000 0.942 276 T HN 0.343 nan 8.240 nan 0.000 0.439 277 S N 3.230 118.911 115.700 -0.031 0.000 2.454 277 S HA 0.749 5.218 4.470 -0.001 0.000 0.306 277 S C -0.510 173.922 174.600 -0.279 0.000 1.100 277 S CA -0.778 57.377 58.200 -0.075 0.000 1.087 277 S CB 0.473 63.743 63.200 0.115 0.000 1.019 277 S HN 0.704 nan 8.310 nan 0.000 0.480 278 I N 3.959 124.283 120.570 -0.409 0.000 2.648 278 I HA 0.487 4.656 4.170 -0.001 0.000 0.304 278 I C -0.556 175.252 176.117 -0.516 0.000 1.009 278 I CA -0.370 60.714 61.300 -0.361 0.000 1.114 278 I CB 1.020 38.887 38.000 -0.222 0.000 1.293 278 I HN 0.751 nan 8.210 nan 0.000 0.449 279 N N 4.298 122.813 118.700 -0.309 0.000 2.727 279 N HA -0.188 4.551 4.740 -0.001 0.000 0.251 279 N C -1.133 174.259 175.510 -0.196 0.000 1.040 279 N CA 0.566 53.502 53.050 -0.190 0.000 0.712 279 N CB -1.274 37.154 38.487 -0.099 0.000 0.912 279 N HN 0.522 nan 8.380 nan 0.000 0.545 280 H N 0.584 119.604 119.070 -0.084 0.000 2.604 280 H HA 0.191 4.746 4.556 -0.002 0.000 0.306 280 H C 0.796 176.015 175.328 -0.183 0.000 1.075 280 H CA -0.281 55.694 56.048 -0.122 0.000 1.357 280 H CB 1.027 30.721 29.762 -0.113 0.000 1.426 280 H HN 0.132 nan 8.280 nan 0.000 0.470 281 K N 3.974 124.296 120.400 -0.130 0.000 2.383 281 K HA 0.109 4.428 4.320 -0.001 0.000 0.286 281 K C 0.077 176.428 176.600 -0.416 0.000 1.051 281 K CA -0.295 55.803 56.287 -0.315 0.000 0.974 281 K CB 0.337 32.574 32.500 -0.437 0.000 0.968 281 K HN 0.559 nan 8.250 nan 0.000 0.475 282 I N 6.500 126.902 120.570 -0.279 0.000 2.276 282 I HA 0.032 4.201 4.170 -0.001 0.000 0.290 282 I C -0.133 175.915 176.117 -0.116 0.000 1.109 282 I CA -0.523 60.661 61.300 -0.193 0.000 1.229 282 I CB 0.186 38.079 38.000 -0.179 0.000 1.452 282 I HN 0.798 nan 8.210 nan 0.000 0.497 283 Y N 6.153 126.436 120.300 -0.029 0.000 2.207 283 Y HA -0.050 4.499 4.550 -0.002 0.000 0.287 283 Y C 1.357 177.255 175.900 -0.003 0.000 1.156 283 Y CA 1.079 59.168 58.100 -0.018 0.000 1.182 283 Y CB -0.098 38.345 38.460 -0.029 0.000 0.979 283 Y HN 0.523 nan 8.280 nan 0.000 0.521 284 R N -0.571 120.024 120.500 0.159 0.000 2.629 284 R HA 0.573 4.912 4.340 -0.001 0.000 0.266 284 R C -2.362 174.023 176.300 0.142 0.000 1.051 284 R CA -0.503 55.676 56.100 0.132 0.000 0.895 284 R CB 1.636 31.998 30.300 0.105 0.000 1.246 284 R HN -0.222 nan 8.270 nan 0.000 0.459 285 V N 2.330 122.344 119.914 0.166 0.000 2.735 285 V HA 0.937 5.056 4.120 -0.001 0.000 0.310 285 V C 0.256 176.493 176.094 0.238 0.000 1.061 285 V CA -0.032 62.382 62.300 0.190 0.000 0.913 285 V CB 1.730 33.630 31.823 0.127 0.000 1.005 285 V HN 1.048 nan 8.190 nan 0.000 0.428 286 G N 3.300 112.268 108.800 0.279 0.000 2.341 286 G HA2 0.600 4.559 3.960 -0.001 0.000 0.299 286 G HA3 0.600 4.559 3.960 -0.001 0.000 0.299 286 G C -1.977 172.806 174.900 -0.194 0.000 1.274 286 G CA -0.769 44.442 45.100 0.184 0.000 0.853 286 G HN 0.576 nan 8.290 nan 0.000 0.493 287 K N -1.046 119.128 120.400 -0.377 0.000 2.443 287 K HA 0.607 4.927 4.320 -0.001 0.000 0.251 287 K C 1.112 177.340 176.600 -0.620 0.000 0.972 287 K CA -0.101 55.778 56.287 -0.681 0.000 0.833 287 K CB 2.193 34.521 32.500 -0.286 0.000 1.317 287 K HN 0.610 nan 8.250 nan 0.000 0.441 288 G N 0.699 109.154 108.800 -0.575 0.000 2.418 288 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.217 288 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.217 288 G C -0.298 174.623 174.900 0.036 0.000 1.158 288 G CA 1.201 46.294 45.100 -0.011 0.000 0.771 288 G HN 0.768 nan 8.290 nan 0.000 0.545 289 D N -1.612 118.766 120.400 -0.036 0.000 2.886 289 D HA 0.310 4.949 4.640 -0.001 0.000 0.216 289 D C -1.971 174.306 176.300 -0.039 0.000 1.256 289 D CA -0.587 53.406 54.000 -0.011 0.000 0.844 289 D CB 1.929 42.732 40.800 0.006 0.000 1.669 289 D HN -0.018 nan 8.370 nan 0.000 0.513 290 D N 0.841 121.224 120.400 -0.028 0.000 3.407 290 D HA 0.018 4.657 4.640 -0.001 0.000 0.291 290 D C 0.564 176.865 176.300 0.001 0.000 1.309 290 D CA -0.215 53.784 54.000 -0.002 0.000 0.747 290 D CB 0.683 41.483 40.800 0.001 0.000 1.343 290 D HN 0.458 nan 8.370 nan 0.000 0.631 291 E N 0.885 121.085 120.200 0.000 0.000 2.046 291 E HA 0.138 4.487 4.350 -0.001 0.000 0.190 291 E C 0.504 177.128 176.600 0.039 0.000 0.982 291 E CA 1.128 57.539 56.400 0.019 0.000 0.800 291 E CB 0.268 29.982 29.700 0.024 0.000 0.756 291 E HN 0.380 nan 8.360 nan 0.000 0.449 292 A N -1.304 121.552 122.820 0.059 0.000 2.341 292 A HA 0.278 4.597 4.320 -0.001 0.000 0.285 292 A C -0.946 176.702 177.584 0.107 0.000 1.005 292 A CA -0.008 52.071 52.037 0.071 0.000 0.546 292 A CB -0.259 18.781 19.000 0.068 0.000 1.546 292 A HN 0.266 nan 8.150 nan 0.000 0.670 293 N N -2.182 116.583 118.700 0.109 0.000 2.669 293 N HA 0.531 5.271 4.740 -0.001 0.000 0.156 293 N C 0.272 175.849 175.510 0.111 0.000 1.757 293 N CA 0.150 53.279 53.050 0.131 0.000 1.289 293 N CB 0.591 39.154 38.487 0.127 0.000 0.887 293 N HN 1.171 nan 8.380 nan 0.000 0.586 294 G N -0.938 107.925 108.800 0.104 0.000 2.481 294 G HA2 0.592 4.551 3.960 -0.001 0.000 0.315 294 G HA3 0.592 4.551 3.960 -0.001 0.000 0.315 294 G C 0.236 175.190 174.900 0.090 0.000 1.231 294 G CA -0.037 45.126 45.100 0.104 0.000 0.968 294 G HN 0.470 nan 8.290 nan 0.000 0.482 295 A N 0.453 123.326 122.820 0.088 0.000 1.858 295 A HA 0.405 4.724 4.320 -0.001 0.000 0.216 295 A C 1.657 179.282 177.584 0.068 0.000 1.190 295 A CA 2.853 54.934 52.037 0.074 0.000 0.617 295 A CB -0.873 18.174 19.000 0.078 0.000 0.827 295 A HN 2.421 nan 8.150 nan 0.000 0.443 296 T N -5.291 109.316 114.554 0.089 0.000 2.595 296 T HA -0.064 4.285 4.350 -0.001 0.000 0.143 296 T C -0.310 174.449 174.700 0.099 0.000 2.475 296 T CA -0.096 62.047 62.100 0.072 0.000 1.033 296 T CB -1.179 67.702 68.868 0.022 0.000 2.556 296 T HN 0.693 nan 8.240 nan 0.000 0.258 297 S N 1.428 117.127 115.700 -0.002 0.000 2.488 297 S HA 0.776 5.246 4.470 -0.001 0.000 0.310 297 S C -1.432 172.915 174.600 -0.421 0.000 1.093 297 S CA -0.544 57.598 58.200 -0.098 0.000 1.129 297 S CB -0.610 62.314 63.200 -0.459 0.000 0.989 297 S HN 0.510 nan 8.310 nan 0.000 0.479 298 F N 0.485 120.445 119.950 0.016 0.000 2.719 298 F HA 0.331 4.857 4.527 -0.001 0.000 0.309 298 F C 0.648 176.446 175.800 -0.003 0.000 1.138 298 F CA -1.436 56.568 58.000 0.006 0.000 0.943 298 F CB 1.131 40.126 39.000 -0.009 0.000 1.304 298 F HN 0.255 nan 8.300 nan 0.000 0.445 299 D N 0.622 121.133 120.400 0.186 0.000 2.107 299 D HA 0.068 4.707 4.640 -0.001 0.000 0.204 299 D C 0.500 176.838 176.300 0.063 0.000 0.978 299 D CA 1.373 55.424 54.000 0.085 0.000 0.852 299 D CB 0.339 41.133 40.800 -0.009 0.000 1.008 299 D HN 0.354 nan 8.370 nan 0.000 0.458 300 R N -1.427 119.123 120.500 0.083 0.000 2.747 300 R HA 0.301 4.641 4.340 -0.001 0.000 0.272 300 R C -0.776 175.653 176.300 0.214 0.000 1.032 300 R CA -0.467 55.718 56.100 0.142 0.000 0.896 300 R CB 1.852 32.044 30.300 -0.179 0.000 1.253 300 R HN -0.142 nan 8.270 nan 0.000 0.461 301 T N 0.369 115.128 114.554 0.341 0.000 2.882 301 T HA 0.175 4.524 4.350 -0.001 0.000 0.287 301 T C -0.533 174.307 174.700 0.233 0.000 1.014 301 T CA -0.350 61.909 62.100 0.265 0.000 1.049 301 T CB 0.529 69.553 68.868 0.260 0.000 1.001 301 T HN 0.382 nan 8.240 nan 0.000 0.525 302 K N 2.987 123.480 120.400 0.156 0.000 2.379 302 K HA 0.220 4.539 4.320 -0.001 0.000 0.284 302 K C -0.808 175.873 176.600 0.134 0.000 1.044 302 K CA 0.190 56.553 56.287 0.127 0.000 0.974 302 K CB 0.173 32.727 32.500 0.090 0.000 0.962 302 K HN 0.480 nan 8.250 nan 0.000 0.474 303 K N 2.890 123.374 120.400 0.141 0.000 2.588 303 K HA 0.083 4.402 4.320 -0.001 0.000 0.250 303 K C -1.000 175.687 176.600 0.145 0.000 0.972 303 K CA -0.604 55.781 56.287 0.164 0.000 0.821 303 K CB 2.006 34.602 32.500 0.159 0.000 1.249 303 K HN 0.597 nan 8.250 nan 0.000 0.442 304 T N 2.265 116.904 114.554 0.142 0.000 2.926 304 T HA 0.165 4.514 4.350 -0.001 0.000 0.307 304 T C 1.615 176.407 174.700 0.154 0.000 1.059 304 T CA -0.210 61.978 62.100 0.146 0.000 1.122 304 T CB 0.308 69.231 68.868 0.091 0.000 0.972 304 T HN 0.484 nan 8.240 nan 0.000 0.545 305 I N 2.310 122.954 120.570 0.124 0.000 2.546 305 I HA -0.029 4.140 4.170 -0.001 0.000 0.255 305 I C 1.739 177.929 176.117 0.121 0.000 1.163 305 I CA 0.587 61.910 61.300 0.038 0.000 1.457 305 I CB -0.509 37.337 38.000 -0.256 0.000 1.092 305 I HN 0.565 nan 8.210 nan 0.000 0.434 306 T N 2.616 117.254 114.554 0.139 0.000 2.899 306 T HA 0.214 4.563 4.350 -0.001 0.000 0.295 306 T C -2.304 172.306 174.700 -0.149 0.000 1.033 306 T CA -1.469 60.607 62.100 -0.039 0.000 1.084 306 T CB 1.169 70.073 68.868 0.060 0.000 0.979 306 T HN -0.030 nan 8.240 nan 0.000 0.532 307 P HA 0.291 nan 4.420 nan 0.000 0.279 307 P C -0.708 176.501 177.300 -0.152 0.000 1.252 307 P CA -0.810 62.130 63.100 -0.267 0.000 0.811 307 P CB 0.471 31.962 31.700 -0.348 0.000 1.035 308 M N 1.607 121.186 119.600 -0.036 0.000 2.228 308 M HA 0.393 4.873 4.480 -0.001 0.000 0.351 308 M C 1.130 177.425 176.300 -0.008 0.000 1.233 308 M CA 1.762 57.095 55.300 0.055 0.000 1.129 308 M CB -0.759 31.897 32.600 0.095 0.000 1.604 308 M HN 0.746 nan 8.290 nan 0.000 0.457 309 G N 2.167 110.973 108.800 0.010 0.000 2.213 309 G HA2 0.036 3.995 3.960 -0.001 0.000 0.236 309 G HA3 0.036 3.995 3.960 -0.001 0.000 0.236 309 G C 0.854 175.759 174.900 0.007 0.000 0.991 309 G CA -0.072 45.033 45.100 0.008 0.000 0.629 309 G HN 2.130 nan 8.290 nan 0.000 0.517 310 G N -1.214 107.561 108.800 -0.042 0.000 2.699 310 G HA2 0.284 4.243 3.960 -0.001 0.000 0.686 310 G HA3 0.284 4.243 3.960 -0.001 0.000 0.686 310 G C -0.234 174.598 174.900 -0.114 0.000 1.301 310 G CA -0.185 44.892 45.100 -0.039 0.000 0.816 310 G HN 1.319 nan 8.290 nan 0.000 0.595 311 F N -0.179 119.855 119.950 0.139 0.000 2.538 311 F HA 0.398 4.924 4.527 -0.002 0.000 0.371 311 F C 1.503 177.396 175.800 0.156 0.000 1.087 311 F CA -0.419 57.653 58.000 0.120 0.000 1.250 311 F CB 0.789 39.826 39.000 0.062 0.000 1.110 311 F HN 0.329 nan 8.300 nan 0.000 0.570 312 V N 3.936 124.026 119.914 0.293 0.000 2.509 312 V HA -0.077 4.042 4.120 -0.001 0.000 0.297 312 V C 0.717 177.002 176.094 0.319 0.000 1.014 312 V CA 0.692 63.137 62.300 0.242 0.000 1.127 312 V CB -0.545 31.389 31.823 0.185 0.000 0.925 312 V HN 1.007 nan 8.190 nan 0.000 0.480 313 H N 2.867 122.039 119.070 0.170 0.000 3.641 313 H HA -0.269 4.287 4.556 -0.001 0.000 0.193 313 H C 0.674 176.124 175.328 0.202 0.000 1.013 313 H CA 1.893 58.030 56.048 0.148 0.000 1.212 313 H CB -1.334 28.496 29.762 0.114 0.000 1.089 313 H HN 0.797 nan 8.280 nan 0.000 0.339 314 Y N -0.145 120.200 120.300 0.075 0.000 2.230 314 Y HA 0.384 4.933 4.550 -0.001 0.000 0.294 314 Y C 1.864 177.785 175.900 0.035 0.000 1.120 314 Y CA 2.609 60.748 58.100 0.064 0.000 1.129 314 Y CB 0.212 38.764 38.460 0.153 0.000 1.040 314 Y HN 0.543 nan 8.280 nan 0.000 0.519 315 G N 0.331 109.235 108.800 0.173 0.000 2.337 315 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.197 315 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.197 315 G C -1.184 173.917 174.900 0.335 0.000 1.238 315 G CA -0.294 44.849 45.100 0.072 0.000 1.119 315 G HN 0.331 nan 8.290 nan 0.000 0.514 316 E N -0.285 120.051 120.200 0.227 0.000 2.227 316 E HA 0.637 4.986 4.350 -0.001 0.000 0.268 316 E C 0.207 177.018 176.600 0.353 0.000 0.907 316 E CA -0.964 55.620 56.400 0.307 0.000 0.786 316 E CB 1.451 31.247 29.700 0.159 0.000 1.191 316 E HN 0.802 nan 8.360 nan 0.000 0.411 317 I N 0.874 121.721 120.570 0.461 0.000 2.353 317 I HA 0.616 4.785 4.170 -0.001 0.000 0.293 317 I C -0.605 175.699 176.117 0.311 0.000 0.992 317 I CA -0.709 60.839 61.300 0.414 0.000 1.268 317 I CB 1.209 39.514 38.000 0.509 0.000 1.387 317 I HN 0.225 nan 8.210 nan 0.000 0.478 318 K N 5.545 126.073 120.400 0.213 0.000 2.987 318 K HA 0.460 4.779 4.320 -0.001 0.000 0.224 318 K C -1.690 174.936 176.600 0.043 0.000 1.209 318 K CA -0.297 56.066 56.287 0.126 0.000 0.971 318 K CB 0.263 32.817 32.500 0.091 0.000 1.252 318 K HN 1.046 nan 8.250 nan 0.000 0.580 319 N N 0.520 119.191 118.700 -0.047 0.000 3.340 319 N HA 0.020 4.760 4.740 -0.001 0.000 0.361 319 N C -1.455 173.887 175.510 -0.281 0.000 1.362 319 N CA -0.553 52.435 53.050 -0.102 0.000 0.857 319 N CB 0.460 38.943 38.487 -0.006 0.000 2.069 319 N HN 0.292 nan 8.380 nan 0.000 0.421 320 D N 0.264 120.565 120.400 -0.166 0.000 2.423 320 D HA 0.346 4.985 4.640 -0.001 0.000 0.238 320 D C -0.759 175.504 176.300 -0.062 0.000 1.142 320 D CA 1.033 54.926 54.000 -0.179 0.000 0.884 320 D CB 0.271 41.074 40.800 0.005 0.000 1.199 320 D HN 0.248 nan 8.370 nan 0.000 0.438 321 F N -0.160 119.852 119.950 0.104 0.000 2.643 321 F HA 0.649 5.176 4.527 -0.001 0.000 0.314 321 F C -1.127 174.724 175.800 0.085 0.000 1.096 321 F CA -1.408 56.651 58.000 0.098 0.000 0.953 321 F CB 0.868 39.922 39.000 0.090 0.000 1.345 321 F HN 0.109 nan 8.300 nan 0.000 0.468 322 I N 2.311 123.072 120.570 0.319 0.000 2.534 322 I HA 0.400 4.569 4.170 -0.001 0.000 0.288 322 I C -1.398 174.769 176.117 0.085 0.000 1.077 322 I CA -0.833 60.577 61.300 0.184 0.000 1.051 322 I CB 2.148 40.226 38.000 0.130 0.000 1.234 322 I HN 0.529 nan 8.210 nan 0.000 0.425 323 M N 7.380 127.010 119.600 0.051 0.000 2.088 323 M HA 0.384 4.863 4.480 -0.001 0.000 0.346 323 M C -0.566 175.763 176.300 0.047 0.000 1.111 323 M CA -0.584 54.727 55.300 0.019 0.000 1.017 323 M CB 1.274 33.887 32.600 0.021 0.000 1.568 323 M HN 0.224 nan 8.290 nan 0.000 0.445 324 V N 0.596 120.512 119.914 0.002 0.000 2.581 324 V HA 0.600 4.719 4.120 -0.001 0.000 0.303 324 V C -0.107 175.971 176.094 -0.027 0.000 1.041 324 V CA -1.248 61.020 62.300 -0.054 0.000 0.907 324 V CB 1.535 33.285 31.823 -0.123 0.000 0.994 324 V HN 0.789 nan 8.190 nan 0.000 0.442 325 K N 2.432 122.793 120.400 -0.065 0.000 2.368 325 K HA 0.510 4.829 4.320 -0.001 0.000 0.282 325 K C 0.839 177.371 176.600 -0.115 0.000 1.035 325 K CA 1.055 57.377 56.287 0.058 0.000 0.973 325 K CB 0.130 32.601 32.500 -0.048 0.000 0.957 325 K HN 1.630 nan 8.250 nan 0.000 0.474 326 G N 2.519 111.309 108.800 -0.018 0.000 2.539 326 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.256 326 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.256 326 G C 0.093 174.897 174.900 -0.161 0.000 1.233 326 G CA -0.258 44.792 45.100 -0.083 0.000 0.936 326 G HN 1.158 nan 8.290 nan 0.000 0.571 327 C N -0.218 118.981 119.300 -0.168 0.000 2.595 327 C HA 0.850 5.310 4.460 -0.001 0.000 0.384 327 C C 0.766 175.620 174.990 -0.226 0.000 1.289 327 C CA -0.319 58.612 59.018 -0.145 0.000 2.372 327 C CB 0.270 27.969 27.740 -0.068 0.000 2.593 327 C HN 1.088 nan 8.230 nan 0.000 0.639 328 I N 1.962 122.448 120.570 -0.140 0.000 2.722 328 I HA 0.483 4.652 4.170 -0.001 0.000 0.295 328 I C -2.369 173.718 176.117 -0.049 0.000 1.161 328 I CA -1.944 59.295 61.300 -0.101 0.000 1.032 328 I CB 2.533 40.459 38.000 -0.125 0.000 1.244 328 I HN 0.609 nan 8.210 nan 0.000 0.421 329 P HA 0.535 nan 4.420 nan 0.000 0.274 329 P C -0.307 176.986 177.300 -0.011 0.000 1.237 329 P CA 0.289 63.378 63.100 -0.018 0.000 0.793 329 P CB 0.699 32.392 31.700 -0.012 0.000 0.977 330 G N 0.647 109.445 108.800 -0.002 0.000 2.422 330 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.607 330 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.607 330 G C -0.123 174.784 174.900 0.012 0.000 1.270 330 G CA -0.081 45.030 45.100 0.018 0.000 0.992 330 G HN 0.775 nan 8.290 nan 0.000 0.499 331 N N -1.060 117.658 118.700 0.029 0.000 2.178 331 N HA 0.683 5.423 4.740 -0.001 0.000 0.255 331 N C 0.306 175.842 175.510 0.043 0.000 1.245 331 N CA -0.492 52.580 53.050 0.035 0.000 0.893 331 N CB 0.590 39.102 38.487 0.043 0.000 1.211 331 N HN 0.613 nan 8.380 nan 0.000 0.383 332 R N -0.999 119.557 120.500 0.092 0.000 2.807 332 R HA 0.391 4.731 4.340 -0.001 0.000 0.276 332 R C -1.056 175.379 176.300 0.226 0.000 0.979 332 R CA -0.748 55.431 56.100 0.133 0.000 0.928 332 R CB 1.414 31.822 30.300 0.179 0.000 1.191 332 R HN 0.605 nan 8.270 nan 0.000 0.471 333 K N -0.033 120.565 120.400 0.330 0.000 3.167 333 K HA -0.244 4.075 4.320 -0.001 0.000 0.272 333 K C -0.413 176.383 176.600 0.326 0.000 1.137 333 K CA 0.733 57.238 56.287 0.362 0.000 0.800 333 K CB -0.918 31.715 32.500 0.222 0.000 1.253 333 K HN 0.507 nan 8.250 nan 0.000 0.497 334 R N 1.162 121.824 120.500 0.269 0.000 2.740 334 R HA 0.468 4.807 4.340 -0.001 0.000 0.282 334 R C -0.268 176.031 176.300 -0.001 0.000 0.969 334 R CA -1.075 55.123 56.100 0.162 0.000 0.918 334 R CB 0.954 31.317 30.300 0.105 0.000 1.175 334 R HN 0.241 nan 8.270 nan 0.000 0.464 335 I N 2.446 122.925 120.570 -0.152 0.000 2.618 335 I HA 0.262 4.432 4.170 -0.001 0.000 0.284 335 I C -0.421 175.579 176.117 -0.196 0.000 1.146 335 I CA -0.058 61.009 61.300 -0.388 0.000 1.425 335 I CB 1.094 38.840 38.000 -0.424 0.000 1.383 335 I HN 0.286 nan 8.210 nan 0.000 0.562 336 V N 2.893 122.675 119.914 -0.221 0.000 2.656 336 V HA 0.756 4.875 4.120 -0.001 0.000 0.307 336 V C -0.227 175.815 176.094 -0.086 0.000 1.051 336 V CA -0.286 61.953 62.300 -0.102 0.000 0.893 336 V CB 1.261 33.042 31.823 -0.070 0.000 0.999 336 V HN 1.005 nan 8.190 nan 0.000 0.426 337 T N 4.967 119.512 114.554 -0.016 0.000 2.829 337 T HA 0.794 5.143 4.350 -0.001 0.000 0.280 337 T C -1.048 173.707 174.700 0.092 0.000 0.999 337 T CA -0.364 61.759 62.100 0.039 0.000 0.983 337 T CB 1.017 69.913 68.868 0.046 0.000 0.968 337 T HN 0.689 nan 8.240 nan 0.000 0.446 338 L N 4.341 125.671 121.223 0.177 0.000 2.346 338 L HA 0.722 5.062 4.340 -0.001 0.000 0.274 338 L C 0.129 177.204 176.870 0.342 0.000 1.007 338 L CA -0.618 54.340 54.840 0.197 0.000 0.818 338 L CB 1.829 44.001 42.059 0.187 0.000 1.284 338 L HN 0.521 nan 8.230 nan 0.000 0.424 339 R N 2.030 122.693 120.500 0.272 0.000 2.725 339 R HA 0.431 4.770 4.340 -0.001 0.000 0.277 339 R C -0.994 175.485 176.300 0.299 0.000 0.987 339 R CA -0.905 55.387 56.100 0.319 0.000 0.901 339 R CB 1.856 32.294 30.300 0.230 0.000 1.207 339 R HN 0.605 nan 8.270 nan 0.000 0.463 340 K N 0.982 121.583 120.400 0.336 0.000 2.355 340 K HA 0.015 4.334 4.320 -0.001 0.000 0.270 340 K C -0.291 176.398 176.600 0.147 0.000 1.003 340 K CA 0.282 56.715 56.287 0.243 0.000 0.957 340 K CB 0.777 33.403 32.500 0.210 0.000 0.939 340 K HN 0.497 nan 8.250 nan 0.000 0.482 341 S N 3.920 119.677 115.700 0.096 0.000 2.507 341 S HA -0.038 4.431 4.470 -0.001 0.000 0.299 341 S C 1.281 175.941 174.600 0.100 0.000 1.214 341 S CA -0.506 57.743 58.200 0.082 0.000 1.137 341 S CB -0.005 63.231 63.200 0.060 0.000 1.009 341 S HN 0.594 nan 8.310 nan 0.000 0.512 342 L N 7.153 128.444 121.223 0.113 0.000 2.089 342 L HA -0.031 4.308 4.340 -0.001 0.000 0.213 342 L C 0.532 177.488 176.870 0.144 0.000 1.079 342 L CA 1.801 56.712 54.840 0.118 0.000 0.758 342 L CB -0.625 41.492 42.059 0.098 0.000 0.891 342 L HN 0.809 nan 8.230 nan 0.000 0.433 343 Y N 0.839 121.136 120.300 -0.004 0.000 2.556 343 Y HA 0.250 4.799 4.550 -0.001 0.000 0.352 343 Y C 1.239 177.133 175.900 -0.010 0.000 1.006 343 Y CA -0.052 58.040 58.100 -0.013 0.000 1.277 343 Y CB 0.270 38.715 38.460 -0.024 0.000 1.136 343 Y HN 0.154 nan 8.280 nan 0.000 0.523 344 T N 3.784 118.230 114.554 -0.180 0.000 5.611 344 T HA 0.240 4.589 4.350 -0.001 0.000 0.362 344 T C -0.113 174.325 174.700 -0.436 0.000 0.956 344 T CA 0.977 62.942 62.100 -0.224 0.000 0.994 344 T CB -0.066 68.730 68.868 -0.121 0.000 1.461 344 T HN 0.916 nan 8.240 nan 0.000 0.375 345 N N -3.391 115.083 118.700 -0.378 0.000 6.981 345 N HA -0.021 4.718 4.740 -0.001 0.000 0.427 345 N C -0.270 175.110 175.510 -0.217 0.000 0.973 345 N CA 0.776 53.559 53.050 -0.445 0.000 1.253 345 N CB -0.835 37.300 38.487 -0.586 0.000 0.839 345 N HN 0.571 nan 8.380 nan 0.000 0.227 346 T N -0.677 113.791 114.554 -0.144 0.000 3.847 346 T HA 0.253 4.602 4.350 -0.001 0.000 0.323 346 T C -0.279 174.390 174.700 -0.052 0.000 0.888 346 T CA 1.146 63.188 62.100 -0.097 0.000 1.157 346 T CB -0.931 67.892 68.868 -0.074 0.000 1.070 346 T HN 1.173 nan 8.240 nan 0.000 0.538 347 S N 0.883 116.558 115.700 -0.041 0.000 3.736 347 S HA -0.131 4.338 4.470 -0.001 0.000 0.635 347 S C 0.138 174.729 174.600 -0.015 0.000 2.177 347 S CA 0.940 59.127 58.200 -0.021 0.000 2.442 347 S CB -0.382 62.815 63.200 -0.005 0.000 0.329 347 S HN 0.678 nan 8.310 nan 0.000 1.710 348 R N 1.541 122.037 120.500 -0.006 0.000 2.424 348 R HA 0.915 5.254 4.340 -0.001 0.000 0.166 348 R C 0.530 176.829 176.300 -0.001 0.000 1.347 348 R CA -0.270 55.826 56.100 -0.006 0.000 1.274 348 R CB -0.270 30.027 30.300 -0.005 0.000 1.949 348 R HN 0.841 nan 8.270 nan 0.000 0.537 349 K N -2.251 118.150 120.400 0.002 0.000 8.206 349 K HA 0.146 4.466 4.320 -0.001 0.000 0.722 349 K C -1.410 175.192 176.600 0.004 0.000 1.376 349 K CA 0.083 56.374 56.287 0.006 0.000 0.945 349 K CB -1.166 31.339 32.500 0.008 0.000 1.348 349 K HN 0.555 nan 8.250 nan 0.000 0.697 350 A N 1.771 124.591 122.820 0.000 0.000 2.476 350 A HA 0.416 4.735 4.320 -0.001 0.000 0.275 350 A C -0.152 177.429 177.584 -0.005 0.000 1.133 350 A CA 0.374 52.410 52.037 -0.001 0.000 0.797 350 A CB -0.745 18.245 19.000 -0.016 0.000 1.081 350 A HN 0.388 nan 8.150 nan 0.000 0.510 351 L N 2.985 124.209 121.223 0.000 0.000 2.679 351 L HA 0.523 4.863 4.340 -0.001 0.000 0.238 351 L C -0.139 176.732 176.870 0.002 0.000 1.330 351 L CA 0.032 54.870 54.840 -0.002 0.000 0.935 351 L CB -0.292 41.764 42.059 -0.004 0.000 1.243 351 L HN 1.030 nan 8.230 nan 0.000 0.484 352 E N 0.866 121.068 120.200 0.003 0.000 4.359 352 E HA -0.017 4.332 4.350 -0.001 0.000 0.445 352 E C -1.284 175.323 176.600 0.013 0.000 1.246 352 E CA -0.289 56.116 56.400 0.008 0.000 2.124 352 E CB 0.552 30.260 29.700 0.013 0.000 0.969 352 E HN 0.532 nan 8.360 nan 0.000 0.355 353 E N 0.783 120.993 120.200 0.017 0.000 3.751 353 E HA 0.658 5.007 4.350 -0.001 0.000 0.281 353 E C 0.448 177.074 176.600 0.043 0.000 1.086 353 E CA -0.103 56.313 56.400 0.028 0.000 1.579 353 E CB 1.027 30.743 29.700 0.027 0.000 1.666 353 E HN 0.572 nan 8.360 nan 0.000 0.655 354 V N -3.688 116.261 119.914 0.058 0.000 4.274 354 V HA 0.204 4.323 4.120 -0.001 0.000 0.634 354 V C -0.478 175.640 176.094 0.040 0.000 1.973 354 V CA -0.654 61.689 62.300 0.072 0.000 2.674 354 V CB -0.366 31.558 31.823 0.168 0.000 1.069 354 V HN 0.551 nan 8.190 nan 0.000 0.599 355 S N 2.240 117.951 115.700 0.017 0.000 4.657 355 S HA -0.129 4.341 4.470 -0.001 0.000 0.552 355 S C -0.184 174.386 174.600 -0.049 0.000 0.907 355 S CA 0.718 58.910 58.200 -0.013 0.000 1.210 355 S CB -0.249 62.933 63.200 -0.030 0.000 2.295 355 S HN 1.134 nan 8.310 nan 0.000 0.323 356 L N 4.556 125.757 121.223 -0.036 0.000 2.342 356 L HA 0.314 4.653 4.340 -0.001 0.000 0.285 356 L C 0.929 177.732 176.870 -0.111 0.000 1.095 356 L CA 0.314 55.119 54.840 -0.059 0.000 0.843 356 L CB 0.365 42.422 42.059 -0.003 0.000 1.201 356 L HN 0.437 nan 8.230 nan 0.000 0.445 357 K N 4.468 124.732 120.400 -0.227 0.000 2.056 357 K HA 0.179 4.498 4.320 -0.001 0.000 0.205 357 K C -0.189 176.233 176.600 -0.297 0.000 1.035 357 K CA 1.009 57.044 56.287 -0.420 0.000 0.955 357 K CB -0.063 31.942 32.500 -0.825 0.000 0.769 357 K HN 0.491 nan 8.250 nan 0.000 0.447 358 W N 0.024 121.298 121.300 -0.044 0.000 3.031 358 W HA 0.506 5.165 4.660 -0.002 0.000 0.337 358 W C -0.085 176.391 176.519 -0.072 0.000 1.187 358 W CA -1.305 56.014 57.345 -0.043 0.000 1.166 358 W CB 0.354 29.785 29.460 -0.049 0.000 1.437 358 W HN -0.168 nan 8.180 nan 0.000 0.551 359 I N 0.948 121.652 120.570 0.225 0.000 3.133 359 I HA 0.417 4.586 4.170 -0.001 0.000 0.311 359 I C -0.518 175.626 176.117 0.045 0.000 1.072 359 I CA -0.723 60.621 61.300 0.074 0.000 1.015 359 I CB 2.247 40.269 38.000 0.036 0.000 1.233 359 I HN 0.163 nan 8.210 nan 0.000 0.473 360 D N 1.268 121.656 120.400 -0.021 0.000 2.445 360 D HA 0.126 4.765 4.640 -0.001 0.000 0.236 360 D C -0.070 176.169 176.300 -0.100 0.000 1.315 360 D CA 0.101 54.053 54.000 -0.080 0.000 0.924 360 D CB 1.092 41.826 40.800 -0.111 0.000 1.447 360 D HN 0.713 nan 8.370 nan 0.000 0.532 361 T N 0.463 114.966 114.554 -0.086 0.000 7.776 361 T HA -0.223 4.126 4.350 -0.001 0.000 0.302 361 T C 0.266 174.729 174.700 -0.395 0.000 2.093 361 T CA 1.350 63.392 62.100 -0.096 0.000 3.360 361 T CB -1.032 67.825 68.868 -0.019 0.000 1.793 361 T HN 0.639 nan 8.240 nan 0.000 1.076 362 A N 1.734 124.346 122.820 -0.346 0.000 2.302 362 A HA 0.613 4.932 4.320 -0.001 0.000 0.295 362 A C 1.046 178.378 177.584 -0.420 0.000 1.235 362 A CA 0.899 52.668 52.037 -0.447 0.000 0.876 362 A CB 0.002 18.829 19.000 -0.289 0.000 1.133 362 A HN 1.870 nan 8.150 nan 0.000 0.533 363 S N 1.167 116.484 115.700 -0.637 0.000 3.348 363 S HA -0.244 4.225 4.470 -0.001 0.000 0.366 363 S C -0.077 174.313 174.600 -0.351 0.000 0.953 363 S CA 1.946 59.752 58.200 -0.656 0.000 1.255 363 S CB -1.479 61.021 63.200 -1.166 0.000 0.906 363 S HN 1.249 nan 8.310 nan 0.000 0.495 364 K N -0.835 119.458 120.400 -0.178 0.000 2.210 364 K HA 0.590 4.909 4.320 -0.001 0.000 0.256 364 K C -0.835 175.816 176.600 0.086 0.000 0.854 364 K CA -0.676 55.553 56.287 -0.097 0.000 0.706 364 K CB 0.000 32.394 32.500 -0.178 0.000 1.474 364 K HN 0.422 nan 8.250 nan 0.000 0.371 365 F N -0.106 119.789 119.950 -0.092 0.000 3.058 365 F HA -0.080 4.446 4.527 -0.002 0.000 0.295 365 F C 0.370 176.148 175.800 -0.036 0.000 0.875 365 F CA 1.793 59.756 58.000 -0.063 0.000 1.150 365 F CB -1.488 37.473 39.000 -0.064 0.000 1.175 365 F HN 0.795 nan 8.300 nan 0.000 0.599 366 G N -0.016 108.852 108.800 0.114 0.000 2.181 366 G HA2 0.088 4.047 3.960 -0.001 0.000 0.152 366 G HA3 0.088 4.047 3.960 -0.001 0.000 0.152 366 G C -0.052 174.908 174.900 0.101 0.000 1.026 366 G CA 0.221 45.365 45.100 0.074 0.000 0.699 366 G HN 1.058 nan 8.290 nan 0.000 0.497 367 K N -2.377 118.073 120.400 0.085 0.000 5.100 367 K HA 0.565 4.884 4.320 -0.001 0.000 0.676 367 K C 0.320 176.915 176.600 -0.007 0.000 0.951 367 K CA -0.048 56.301 56.287 0.105 0.000 0.981 367 K CB 0.185 32.785 32.500 0.166 0.000 1.889 367 K HN 2.041 nan 8.250 nan 0.000 0.903 368 G N 0.213 108.977 108.800 -0.059 0.000 2.705 368 G HA2 0.021 3.980 3.960 -0.001 0.000 0.686 368 G HA3 0.021 3.980 3.960 -0.001 0.000 0.686 368 G C -1.436 173.409 174.900 -0.091 0.000 1.285 368 G CA -0.506 44.509 45.100 -0.141 0.000 0.800 368 G HN 0.525 nan 8.290 nan 0.000 0.611 369 R N 0.118 120.562 120.500 -0.094 0.000 2.686 369 R HA 0.553 4.892 4.340 -0.001 0.000 0.286 369 R C 0.203 176.482 176.300 -0.035 0.000 0.969 369 R CA -1.069 54.937 56.100 -0.155 0.000 0.898 369 R CB 1.033 31.230 30.300 -0.172 0.000 1.183 369 R HN 0.434 nan 8.270 nan 0.000 0.456 370 F N 2.940 122.843 119.950 -0.078 0.000 2.569 370 F HA -0.270 4.257 4.527 -0.001 0.000 0.372 370 F C 1.696 177.474 175.800 -0.037 0.000 1.053 370 F CA 1.475 59.439 58.000 -0.059 0.000 1.282 370 F CB 0.250 39.219 39.000 -0.052 0.000 0.956 370 F HN 0.539 nan 8.300 nan 0.000 0.591 371 Q N 0.224 120.131 119.800 0.178 0.000 7.327 371 Q HA -0.213 4.126 4.340 -0.001 0.000 0.345 371 Q C 1.568 177.609 176.000 0.069 0.000 1.460 371 Q CA 1.840 57.688 55.803 0.074 0.000 0.500 371 Q CB -1.479 27.288 28.738 0.047 0.000 0.163 371 Q HN 0.685 nan 8.270 nan 0.000 0.836 372 T N 2.565 117.160 114.554 0.068 0.000 2.809 372 T HA -0.020 4.329 4.350 -0.001 0.000 0.260 372 T C -1.222 173.523 174.700 0.074 0.000 1.039 372 T CA 1.991 64.126 62.100 0.057 0.000 1.141 372 T CB -0.779 68.114 68.868 0.042 0.000 0.869 372 T HN 0.324 nan 8.240 nan 0.000 0.437 373 P HA 0.027 nan 4.420 nan 0.000 0.217 373 P C 1.430 178.787 177.300 0.096 0.000 1.150 373 P CA 1.181 64.347 63.100 0.111 0.000 0.832 373 P CB -0.125 31.612 31.700 0.061 0.000 0.787 374 A N 0.519 123.361 122.820 0.037 0.000 1.933 374 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 374 A C 2.399 180.032 177.584 0.081 0.000 1.175 374 A CA 1.678 53.721 52.037 0.010 0.000 0.628 374 A CB -1.392 17.642 19.000 0.057 0.000 0.814 374 A HN 0.217 nan 8.150 nan 0.000 0.444 375 E N -0.266 119.989 120.200 0.091 0.000 2.077 375 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 375 E C 2.092 178.780 176.600 0.146 0.000 0.989 375 E CA 1.469 57.930 56.400 0.102 0.000 0.800 375 E CB -0.115 29.628 29.700 0.072 0.000 0.746 375 E HN 0.634 nan 8.360 nan 0.000 0.452 376 K N -0.512 119.982 120.400 0.158 0.000 2.026 376 K HA -0.208 4.112 4.320 -0.001 0.000 0.208 376 K C 2.047 178.783 176.600 0.227 0.000 1.048 376 K CA 1.754 58.142 56.287 0.168 0.000 0.929 376 K CB -0.119 32.466 32.500 0.141 0.000 0.713 376 K HN 0.184 nan 8.250 nan 0.000 0.439 377 H N -0.220 118.898 119.070 0.080 0.000 2.387 377 H HA -0.015 4.540 4.556 -0.001 0.000 0.299 377 H C 1.822 177.201 175.328 0.085 0.000 1.090 377 H CA 1.446 57.538 56.048 0.074 0.000 1.332 377 H CB -0.296 29.498 29.762 0.053 0.000 1.386 377 H HN 0.385 nan 8.280 nan 0.000 0.516 378 A N 0.170 123.126 122.820 0.227 0.000 1.930 378 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 378 A C 2.203 179.868 177.584 0.136 0.000 1.175 378 A CA 1.222 53.346 52.037 0.145 0.000 0.627 378 A CB -0.991 18.079 19.000 0.118 0.000 0.815 378 A HN 0.443 nan 8.150 nan 0.000 0.443 379 F N 0.066 120.043 119.950 0.044 0.000 2.102 379 F HA -0.205 4.321 4.527 -0.001 0.000 0.298 379 F C 2.076 177.885 175.800 0.015 0.000 1.105 379 F CA 2.318 60.333 58.000 0.024 0.000 1.239 379 F CB -0.199 38.813 39.000 0.020 0.000 0.991 379 F HN 0.172 nan 8.300 nan 0.000 0.474 380 M N 0.654 120.355 119.600 0.167 0.000 2.175 380 M HA 0.067 4.546 4.480 -0.001 0.000 0.264 380 M C 2.026 178.306 176.300 -0.034 0.000 1.063 380 M CA 1.303 56.645 55.300 0.070 0.000 1.119 380 M CB -1.301 31.368 32.600 0.115 0.000 1.377 380 M HN 0.223 nan 8.290 nan 0.000 0.415 381 G N -1.483 107.308 108.800 -0.014 0.000 2.792 381 G HA2 0.066 4.025 3.960 -0.001 0.000 0.147 381 G HA3 0.066 4.025 3.960 -0.001 0.000 0.147 381 G C 1.068 175.930 174.900 -0.064 0.000 1.838 381 G CA 1.207 46.298 45.100 -0.015 0.000 0.980 381 G HN 0.359 nan 8.290 nan 0.000 0.436 382 T N -3.668 110.851 114.554 -0.057 0.000 3.421 382 T HA 0.187 4.536 4.350 -0.001 0.000 0.277 382 T C 2.439 177.119 174.700 -0.034 0.000 0.867 382 T CA 1.290 63.354 62.100 -0.060 0.000 0.957 382 T CB -1.143 67.652 68.868 -0.122 0.000 1.225 382 T HN 0.839 nan 8.240 nan 0.000 0.544 383 L N 1.714 122.915 121.223 -0.037 0.000 2.012 383 L HA 0.363 4.703 4.340 -0.001 0.000 0.210 383 L C 2.948 179.810 176.870 -0.012 0.000 1.073 383 L CA 3.154 57.978 54.840 -0.026 0.000 0.748 383 L CB -2.225 nan 42.059 nan 0.000 0.891 383 L HN 0.650 nan 8.230 nan 0.000 0.431 384 K N 0.054 120.450 120.400 -0.007 0.000 2.137 384 K HA 0.341 4.660 4.320 -0.001 0.000 0.202 384 K C 1.776 178.381 176.600 0.008 0.000 1.052 384 K CA 1.378 57.665 56.287 0.000 0.000 0.961 384 K CB -1.239 nan 32.500 nan 0.000 0.741 384 K HN 1.089 nan 8.250 nan 0.000 0.452 385 K N 0.582 120.991 120.400 0.016 0.000 2.218 385 K HA 0.363 4.682 4.320 -0.001 0.000 0.250 385 K C 0.413 177.025 176.600 0.021 0.000 1.024 385 K CA 0.459 56.764 56.287 0.029 0.000 0.842 385 K CB -1.178 nan 32.500 nan 0.000 1.041 385 K HN 0.866 nan 8.250 nan 0.000 0.522 386 D N -0.589 119.826 120.400 0.025 0.000 2.412 386 D HA 0.631 5.270 4.640 -0.001 0.000 0.224 386 D C 0.572 176.884 176.300 0.019 0.000 1.093 386 D CA 0.288 54.298 54.000 0.017 0.000 0.850 386 D CB 0.285 nan 40.800 nan 0.000 1.046 386 D HN 1.614 nan 8.370 nan 0.000 0.507 387 L N 0.222 121.453 121.223 0.013 0.000 1.791 387 L HA 0.839 5.178 4.340 -0.001 0.000 0.194 387 L C 1.221 178.093 176.870 0.004 0.000 1.229 387 L CA 0.860 55.706 54.840 0.010 0.000 1.234 387 L CB -0.308 nan 42.059 nan 0.000 2.550 387 L HN 1.434 nan 8.230 nan 0.000 0.511 388 G N 0.000 108.801 108.800 0.001 0.000 5.446 388 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 388 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 388 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 388 G HN 0.000 nan 8.290 nan 0.000 0.925