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 3fi0_1_J DATA FIRST_RESID 2 DATA SEQUENCE KTIFSGIQXX XXXTIGNYIG ALRQFVELQH EYNCYFCIVD QHAITVWQDP DATA SEQUENCE HELRQNIRRL AALYLAVGID PTQATLFIQS EVPAHAQAAW XLQCIVYIGE DATA SEQUENCE LERXTQXXXX XXXXXXVSAG LLTYPPLXAA DILLYNTDIV PVGEDQKQHI DATA SEQUENCE ELTRDLAERF NKRYGELFTI PEARIPKVGA RIXSLVDPTK KXSKSDPNPK DATA SEQUENCE AYITLLDDAK TIEKKIKSXX XXSEGTIRYX XXXXXGISNL LNIYSTLSGQ DATA SEQUENCE SIEELERQYE GKGYGVFKAD LAQVVIETLR PIQERYHHWX ESEELDRVLD DATA SEQUENCE EGAEKANRVA SEXVRKXEQA XGLGR 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.743 176.600 0.238 0.000 0.988 2 K CA 0.000 56.383 56.287 0.159 0.000 0.838 2 K CB 0.000 32.653 32.500 0.254 0.000 1.064 3 T N 2.970 117.640 114.554 0.192 0.000 2.837 3 T HA 0.543 4.893 4.350 0.001 0.000 0.285 3 T C -0.044 174.750 174.700 0.157 0.000 0.984 3 T CA -0.425 61.797 62.100 0.202 0.000 1.049 3 T CB 0.432 69.442 68.868 0.237 0.000 0.947 3 T HN 0.266 nan 8.240 nan 0.000 0.472 4 I N 2.990 123.617 120.570 0.096 0.000 2.465 4 I HA 0.486 4.657 4.170 0.001 0.000 0.291 4 I C -1.061 175.082 176.117 0.043 0.000 1.014 4 I CA -0.868 60.413 61.300 -0.032 0.000 1.093 4 I CB 1.825 39.640 38.000 -0.307 0.000 1.267 4 I HN 0.556 nan 8.210 nan 0.000 0.431 5 F N 4.909 124.821 119.950 -0.063 0.000 2.477 5 F HA 0.489 5.016 4.527 0.001 0.000 0.335 5 F C -0.226 175.546 175.800 -0.046 0.000 1.130 5 F CA -0.252 57.724 58.000 -0.040 0.000 0.948 5 F CB 1.697 40.708 39.000 0.019 0.000 1.154 5 F HN 0.354 nan 8.300 nan 0.000 0.439 6 S N 3.966 119.264 115.700 -0.670 0.000 2.552 6 S HA 0.734 5.205 4.470 0.001 0.000 0.314 6 S C -0.341 173.946 174.600 -0.523 0.000 1.099 6 S CA -0.437 57.562 58.200 -0.336 0.000 1.070 6 S CB 0.950 64.145 63.200 -0.009 0.000 0.998 6 S HN 1.009 nan 8.310 nan 0.000 0.474 7 G N 4.399 113.070 108.800 -0.215 0.000 2.335 7 G HA2 0.608 4.568 3.960 0.001 0.000 0.316 7 G HA3 0.608 4.568 3.960 0.001 0.000 0.316 7 G C -0.595 174.236 174.900 -0.116 0.000 1.129 7 G CA -0.543 44.471 45.100 -0.143 0.000 0.899 7 G HN 0.705 nan 8.290 nan 0.000 0.448 8 I N 1.762 122.231 120.570 -0.169 0.000 2.418 8 I HA 0.320 4.490 4.170 0.001 0.000 0.287 8 I C 0.096 176.123 176.117 -0.151 0.000 1.008 8 I CA -0.809 60.400 61.300 -0.152 0.000 1.104 8 I CB 1.547 39.404 38.000 -0.239 0.000 1.264 8 I HN 0.444 nan 8.210 nan 0.000 0.438 16 I N -0.760 119.825 120.570 0.025 0.000 3.176 16 I HA 0.344 4.515 4.170 0.001 0.000 0.275 16 I C 1.827 177.993 176.117 0.083 0.000 1.298 16 I CA 1.051 62.384 61.300 0.054 0.000 1.445 16 I CB -0.761 37.248 38.000 0.014 0.000 1.075 16 I HN 0.743 nan 8.210 nan 0.000 0.482 17 G N 1.576 110.404 108.800 0.048 0.000 2.408 17 G HA2 -0.147 3.814 3.960 0.001 0.000 0.215 17 G HA3 -0.147 3.814 3.960 0.001 0.000 0.215 17 G C 1.370 176.271 174.900 0.002 0.000 1.156 17 G CA 0.249 45.365 45.100 0.027 0.000 0.793 17 G HN 0.335 nan 8.290 nan 0.000 0.535 18 N N -0.301 118.399 118.700 -0.001 0.000 2.244 18 N HA -0.092 4.648 4.740 0.001 0.000 0.183 18 N C 1.755 177.239 175.510 -0.044 0.000 1.016 18 N CA 0.646 53.678 53.050 -0.031 0.000 0.866 18 N CB -0.280 38.193 38.487 -0.023 0.000 0.980 18 N HN 0.385 nan 8.380 nan 0.000 0.430 19 Y N 1.225 121.447 120.300 -0.129 0.000 2.200 19 Y HA 0.009 4.560 4.550 0.001 0.000 0.290 19 Y C 2.161 177.982 175.900 -0.131 0.000 1.137 19 Y CA 1.253 59.267 58.100 -0.144 0.000 1.163 19 Y CB -0.112 38.282 38.460 -0.109 0.000 0.988 19 Y HN -0.030 nan 8.280 nan 0.000 0.518 20 I N -1.686 118.864 120.570 -0.034 0.000 2.556 20 I HA -0.025 4.145 4.170 0.001 0.000 0.251 20 I C 2.489 178.541 176.117 -0.108 0.000 1.105 20 I CA 0.844 62.103 61.300 -0.068 0.000 1.436 20 I CB -0.734 37.287 38.000 0.035 0.000 1.139 20 I HN 0.249 nan 8.210 nan 0.000 0.438 21 G N 0.747 109.497 108.800 -0.084 0.000 2.514 21 G HA2 -0.237 3.723 3.960 0.001 0.000 0.217 21 G HA3 -0.237 3.723 3.960 0.001 0.000 0.217 21 G C 1.550 176.348 174.900 -0.171 0.000 1.198 21 G CA 1.245 46.289 45.100 -0.093 0.000 0.780 21 G HN 0.493 nan 8.290 nan 0.000 0.565 22 A N -1.021 121.645 122.820 -0.256 0.000 1.995 22 A HA 0.508 4.829 4.320 0.001 0.000 0.200 22 A C 2.247 179.417 177.584 -0.690 0.000 1.566 22 A CA 0.324 52.091 52.037 -0.449 0.000 0.895 22 A CB -0.252 18.521 19.000 -0.378 0.000 1.046 22 A HN 0.227 nan 8.150 nan 0.000 0.523 23 L N 0.371 121.267 121.223 -0.545 0.000 2.056 23 L HA -0.109 4.232 4.340 0.001 0.000 0.207 23 L C 2.749 179.277 176.870 -0.570 0.000 1.078 23 L CA 1.796 56.283 54.840 -0.588 0.000 0.749 23 L CB -0.254 41.548 42.059 -0.428 0.000 0.901 23 L HN 0.612 nan 8.230 nan 0.000 0.433 24 R N 0.109 120.203 120.500 -0.677 0.000 2.285 24 R HA -0.152 4.189 4.340 0.001 0.000 0.213 24 R C 1.855 177.931 176.300 -0.373 0.000 1.068 24 R CA 1.248 56.863 56.100 -0.808 0.000 1.004 24 R CB -0.068 29.517 30.300 -1.192 0.000 0.873 24 R HN 0.554 nan 8.270 nan 0.000 0.467 25 Q N -0.561 119.080 119.800 -0.265 0.000 2.392 25 Q HA 0.004 4.345 4.340 0.001 0.000 0.219 25 Q C 1.566 177.671 176.000 0.176 0.000 0.895 25 Q CA 0.295 56.067 55.803 -0.051 0.000 0.929 25 Q CB -0.333 28.383 28.738 -0.036 0.000 1.077 25 Q HN 0.443 nan 8.270 nan 0.000 0.532 26 F N 1.635 121.552 119.950 -0.056 0.000 2.546 26 F HA -0.080 4.448 4.527 0.001 0.000 0.298 26 F C 1.813 177.624 175.800 0.018 0.000 1.120 26 F CA -0.029 57.985 58.000 0.022 0.000 1.456 26 F CB 0.365 39.405 39.000 0.067 0.000 1.088 26 F HN -0.096 nan 8.300 nan 0.000 0.572 27 V N -0.195 119.811 119.914 0.152 0.000 3.026 27 V HA -0.235 3.885 4.120 0.001 0.000 0.265 27 V C 1.309 177.527 176.094 0.207 0.000 1.121 27 V CA 1.678 64.050 62.300 0.120 0.000 1.142 27 V CB -0.501 31.357 31.823 0.058 0.000 0.730 27 V HN 0.331 nan 8.190 nan 0.000 0.503 28 E N -1.097 119.235 120.200 0.221 0.000 2.399 28 E HA 0.215 4.566 4.350 0.001 0.000 0.206 28 E C 1.970 178.742 176.600 0.286 0.000 0.812 28 E CA -0.067 56.480 56.400 0.246 0.000 1.138 28 E CB 0.161 29.949 29.700 0.146 0.000 1.140 28 E HN 0.369 nan 8.360 nan 0.000 0.536 29 L N 1.846 123.220 121.223 0.252 0.000 2.093 29 L HA -0.167 4.174 4.340 0.001 0.000 0.208 29 L C 2.475 179.472 176.870 0.211 0.000 1.085 29 L CA 1.311 56.299 54.840 0.245 0.000 0.755 29 L CB -0.546 41.575 42.059 0.104 0.000 0.904 29 L HN 0.249 nan 8.230 nan 0.000 0.435 30 Q N -0.691 119.173 119.800 0.106 0.000 2.449 30 Q HA -0.225 4.115 4.340 0.001 0.000 0.214 30 Q C 1.365 177.296 176.000 -0.114 0.000 0.986 30 Q CA 1.428 57.222 55.803 -0.016 0.000 0.893 30 Q CB -0.342 28.369 28.738 -0.046 0.000 0.940 30 Q HN 0.614 nan 8.270 nan 0.000 0.477 31 H N 0.540 119.661 119.070 0.085 0.000 2.592 31 H HA 0.083 4.640 4.556 0.001 0.000 0.265 31 H C 0.616 175.954 175.328 0.017 0.000 0.955 31 H CA 1.176 57.253 56.048 0.047 0.000 1.175 31 H CB 0.604 30.391 29.762 0.043 0.000 1.433 31 H HN 0.720 nan 8.280 nan 0.000 0.537 32 E N -0.792 119.479 120.200 0.120 0.000 2.601 32 E HA 0.140 4.491 4.350 0.001 0.000 0.219 32 E C -0.647 175.771 176.600 -0.303 0.000 0.964 32 E CA -0.157 56.194 56.400 -0.081 0.000 1.050 32 E CB 0.637 30.266 29.700 -0.119 0.000 1.068 32 E HN 0.167 nan 8.360 nan 0.000 0.496 33 Y N 0.685 120.970 120.300 -0.024 0.000 2.581 33 Y HA 0.286 4.836 4.550 0.001 0.000 0.345 33 Y C -0.366 175.481 175.900 -0.088 0.000 1.036 33 Y CA -1.235 56.833 58.100 -0.054 0.000 1.042 33 Y CB 1.757 40.164 38.460 -0.088 0.000 1.289 33 Y HN -0.101 nan 8.280 nan 0.000 0.471 34 N N 1.801 120.565 118.700 0.106 0.000 2.437 34 N HA 0.321 5.061 4.740 0.001 0.000 0.243 34 N C -1.610 173.851 175.510 -0.082 0.000 1.041 34 N CA -0.123 52.918 53.050 -0.015 0.000 0.940 34 N CB 0.306 38.815 38.487 0.036 0.000 1.133 34 N HN 0.485 nan 8.380 nan 0.000 0.506 35 C N 3.722 122.869 119.300 -0.255 0.000 2.355 35 C HA 0.444 4.905 4.460 0.001 0.000 0.332 35 C C -0.620 173.963 174.990 -0.679 0.000 1.255 35 C CA -0.642 58.108 59.018 -0.448 0.000 1.792 35 C CB -0.512 26.925 27.740 -0.506 0.000 2.300 35 C HN 0.600 nan 8.230 nan 0.000 0.515 36 Y N 1.111 121.045 120.300 -0.612 0.000 2.341 36 Y HA 0.538 5.089 4.550 0.001 0.000 0.338 36 Y C -0.260 175.101 175.900 -0.898 0.000 0.965 36 Y CA -0.550 57.251 58.100 -0.497 0.000 1.108 36 Y CB 0.886 39.204 38.460 -0.238 0.000 1.180 36 Y HN 0.583 nan 8.280 nan 0.000 0.458 37 F N 2.781 122.674 119.950 -0.095 0.000 2.359 37 F HA 0.350 4.878 4.527 0.001 0.000 0.369 37 F C -0.131 175.396 175.800 -0.455 0.000 1.084 37 F CA -0.783 57.061 58.000 -0.260 0.000 1.096 37 F CB 0.787 39.709 39.000 -0.130 0.000 1.335 37 F HN 0.395 nan 8.300 nan 0.000 0.457 38 C N 6.154 125.098 119.300 -0.593 0.000 2.325 38 C HA 0.535 4.995 4.460 0.001 0.000 0.347 38 C C 0.518 175.181 174.990 -0.544 0.000 1.263 38 C CA -0.804 57.704 59.018 -0.849 0.000 1.806 38 C CB -0.930 26.423 27.740 -0.645 0.000 2.405 38 C HN 0.661 nan 8.230 nan 0.000 0.537 39 I N 8.074 128.321 120.570 -0.538 0.000 2.294 39 I HA 0.101 4.272 4.170 0.001 0.000 0.295 39 I C 0.693 176.650 176.117 -0.268 0.000 1.098 39 I CA -0.034 61.056 61.300 -0.351 0.000 1.277 39 I CB 0.497 38.317 38.000 -0.301 0.000 1.434 39 I HN 0.606 nan 8.210 nan 0.000 0.498 40 V N 3.017 122.829 119.914 -0.170 0.000 2.149 40 V HA 0.066 4.187 4.120 0.001 0.000 0.245 40 V C 1.054 177.131 176.094 -0.028 0.000 1.349 40 V CA -0.441 61.831 62.300 -0.046 0.000 1.289 40 V CB -0.446 31.449 31.823 0.120 0.000 1.401 40 V HN 0.748 nan 8.190 nan 0.000 0.501 41 D N 2.192 122.548 120.400 -0.074 0.000 2.264 41 D HA -0.195 4.445 4.640 0.001 0.000 0.208 41 D C 1.641 177.913 176.300 -0.047 0.000 0.966 41 D CA 1.106 55.068 54.000 -0.063 0.000 0.864 41 D CB 0.016 40.772 40.800 -0.075 0.000 0.933 41 D HN 0.650 nan 8.370 nan 0.000 0.499 42 Q N -0.873 118.897 119.800 -0.049 0.000 2.269 42 Q HA -0.024 4.316 4.340 0.001 0.000 0.201 42 Q C 1.597 177.544 176.000 -0.088 0.000 0.946 42 Q CA 0.705 56.463 55.803 -0.076 0.000 0.877 42 Q CB -0.093 28.586 28.738 -0.099 0.000 0.963 42 Q HN 0.514 nan 8.270 nan 0.000 0.472 43 H N -0.161 118.888 119.070 -0.035 0.000 2.436 43 H HA 0.042 4.598 4.556 0.001 0.000 0.294 43 H C 1.986 177.257 175.328 -0.096 0.000 1.048 43 H CA 0.995 57.010 56.048 -0.056 0.000 1.353 43 H CB 0.198 29.918 29.762 -0.071 0.000 1.414 43 H HN 0.285 nan 8.280 nan 0.000 0.536 44 A N 1.148 123.989 122.820 0.035 0.000 1.978 44 A HA -0.142 4.179 4.320 0.001 0.000 0.220 44 A C 2.087 179.654 177.584 -0.029 0.000 1.170 44 A CA 1.548 53.575 52.037 -0.016 0.000 0.636 44 A CB -0.883 18.099 19.000 -0.031 0.000 0.810 44 A HN 0.598 nan 8.150 nan 0.000 0.448 45 I N -1.596 118.951 120.570 -0.039 0.000 3.550 45 I HA -0.017 4.153 4.170 0.001 0.000 0.295 45 I C 1.718 177.814 176.117 -0.035 0.000 1.291 45 I CA 1.200 62.466 61.300 -0.057 0.000 1.298 45 I CB -0.856 37.097 38.000 -0.078 0.000 1.026 45 I HN 0.228 nan 8.210 nan 0.000 0.491 46 T N -0.440 114.103 114.554 -0.018 0.000 2.995 46 T HA 0.065 4.416 4.350 0.001 0.000 0.269 46 T C 0.857 175.569 174.700 0.021 0.000 1.091 46 T CA 0.643 62.745 62.100 0.004 0.000 1.128 46 T CB -0.761 68.094 68.868 -0.021 0.000 0.891 46 T HN 0.399 nan 8.240 nan 0.000 0.492 47 V N -3.979 115.946 119.914 0.019 0.000 3.113 47 V HA 0.574 4.695 4.120 0.001 0.000 0.316 47 V C -0.342 175.817 176.094 0.108 0.000 1.125 47 V CA -2.195 60.150 62.300 0.075 0.000 1.026 47 V CB 1.482 33.342 31.823 0.062 0.000 1.080 47 V HN 0.411 nan 8.190 nan 0.000 0.444 48 W N 2.437 123.734 121.300 -0.005 0.000 2.264 48 W HA 0.322 4.982 4.660 0.001 0.000 0.331 48 W C -0.768 175.749 176.519 -0.004 0.000 1.364 48 W CA 0.463 57.807 57.345 -0.001 0.000 1.253 48 W CB 0.870 30.331 29.460 0.003 0.000 1.215 48 W HN 0.727 nan 8.180 nan 0.000 0.561 49 Q N 3.944 123.629 119.800 -0.192 0.000 2.375 49 Q HA 0.102 4.442 4.340 0.001 0.000 0.271 49 Q C -1.057 174.881 176.000 -0.103 0.000 1.074 49 Q CA -0.814 54.958 55.803 -0.051 0.000 0.808 49 Q CB 2.298 30.988 28.738 -0.080 0.000 1.327 49 Q HN 0.472 nan 8.270 nan 0.000 0.441 50 D N 2.330 122.786 120.400 0.093 0.000 2.312 50 D HA 0.173 4.813 4.640 0.001 0.000 0.252 50 D C -1.687 174.638 176.300 0.041 0.000 1.150 50 D CA -1.677 52.380 54.000 0.094 0.000 0.870 50 D CB 1.297 42.195 40.800 0.163 0.000 1.153 50 D HN 0.076 nan 8.370 nan 0.000 0.457 51 P HA -0.163 nan 4.420 nan 0.000 0.218 51 P C 0.989 178.317 177.300 0.048 0.000 1.148 51 P CA 1.013 64.116 63.100 0.005 0.000 0.822 51 P CB 0.013 31.715 31.700 0.003 0.000 0.784 52 H N -0.016 119.054 119.070 0.001 0.000 2.317 52 H HA -0.036 4.521 4.556 0.001 0.000 0.304 52 H C 1.657 176.992 175.328 0.011 0.000 1.067 52 H CA 1.139 57.192 56.048 0.008 0.000 1.352 52 H CB 0.078 29.850 29.762 0.017 0.000 1.398 52 H HN -0.057 nan 8.280 nan 0.000 0.510 53 E N 0.929 121.140 120.200 0.019 0.000 2.153 53 E HA -0.133 4.217 4.350 0.001 0.000 0.194 53 E C 2.418 178.976 176.600 -0.069 0.000 0.988 53 E CA 0.421 56.800 56.400 -0.034 0.000 0.811 53 E CB -0.357 29.380 29.700 0.061 0.000 0.746 53 E HN 0.359 nan 8.360 nan 0.000 0.466 54 L N 1.046 122.241 121.223 -0.047 0.000 1.976 54 L HA -0.134 4.206 4.340 0.001 0.000 0.209 54 L C 2.420 179.242 176.870 -0.080 0.000 1.071 54 L CA 1.824 56.631 54.840 -0.054 0.000 0.746 54 L CB -0.491 41.540 42.059 -0.047 0.000 0.890 54 L HN -0.101 nan 8.230 nan 0.000 0.432 55 R N -0.782 119.662 120.500 -0.094 0.000 2.139 55 R HA -0.200 4.140 4.340 0.001 0.000 0.243 55 R C 2.410 178.635 176.300 -0.125 0.000 1.145 55 R CA 1.624 57.665 56.100 -0.098 0.000 0.976 55 R CB -0.378 29.869 30.300 -0.089 0.000 0.866 55 R HN 0.605 nan 8.270 nan 0.000 0.449 56 Q N -0.156 119.532 119.800 -0.186 0.000 2.137 56 Q HA -0.096 4.245 4.340 0.001 0.000 0.198 56 Q C 0.920 176.870 176.000 -0.084 0.000 0.960 56 Q CA 1.244 56.943 55.803 -0.174 0.000 0.847 56 Q CB 0.085 28.658 28.738 -0.275 0.000 0.915 56 Q HN 0.358 nan 8.270 nan 0.000 0.448 57 N N 0.643 119.299 118.700 -0.072 0.000 2.331 57 N HA -0.031 4.710 4.740 0.001 0.000 0.180 57 N C 1.889 177.368 175.510 -0.052 0.000 1.019 57 N CA 0.648 53.671 53.050 -0.045 0.000 0.881 57 N CB -0.094 38.367 38.487 -0.044 0.000 0.972 57 N HN 0.317 nan 8.380 nan 0.000 0.435 58 I N 0.772 121.302 120.570 -0.068 0.000 2.163 58 I HA -0.216 3.955 4.170 0.001 0.000 0.240 58 I C 2.589 178.663 176.117 -0.072 0.000 1.081 58 I CA 0.918 62.169 61.300 -0.081 0.000 1.353 58 I CB -0.167 37.785 38.000 -0.081 0.000 1.054 58 I HN 0.075 nan 8.210 nan 0.000 0.407 59 R N 0.469 120.936 120.500 -0.055 0.000 2.083 59 R HA -0.194 4.146 4.340 0.001 0.000 0.237 59 R C 2.554 178.844 176.300 -0.016 0.000 1.137 59 R CA 1.499 57.574 56.100 -0.041 0.000 0.951 59 R CB -0.296 29.983 30.300 -0.035 0.000 0.851 59 R HN 0.254 nan 8.270 nan 0.000 0.434 60 R N 0.646 121.158 120.500 0.020 0.000 2.091 60 R HA -0.179 4.161 4.340 0.001 0.000 0.238 60 R C 2.287 178.668 176.300 0.135 0.000 1.136 60 R CA 1.364 57.540 56.100 0.127 0.000 0.959 60 R CB -0.425 29.942 30.300 0.113 0.000 0.856 60 R HN 0.165 nan 8.270 nan 0.000 0.437 61 L N 0.538 121.777 121.223 0.027 0.000 2.056 61 L HA -0.059 4.282 4.340 0.001 0.000 0.207 61 L C 2.274 179.136 176.870 -0.012 0.000 1.078 61 L CA 2.065 56.904 54.840 -0.002 0.000 0.749 61 L CB -0.642 41.358 42.059 -0.099 0.000 0.901 61 L HN 0.160 nan 8.230 nan 0.000 0.433 62 A N -0.420 122.351 122.820 -0.082 0.000 1.877 62 A HA -0.101 4.219 4.320 0.001 0.000 0.216 62 A C 2.443 179.943 177.584 -0.140 0.000 1.186 62 A CA 1.748 53.704 52.037 -0.135 0.000 0.620 62 A CB -1.251 17.658 19.000 -0.152 0.000 0.822 62 A HN 0.541 nan 8.150 nan 0.000 0.443 63 A N -0.735 122.035 122.820 -0.083 0.000 2.024 63 A HA -0.036 4.285 4.320 0.001 0.000 0.220 63 A C 2.141 179.775 177.584 0.083 0.000 1.164 63 A CA 1.518 53.502 52.037 -0.088 0.000 0.643 63 A CB -0.494 18.471 19.000 -0.058 0.000 0.806 63 A HN 0.483 nan 8.150 nan 0.000 0.451 64 L N -2.660 118.678 121.223 0.191 0.000 2.131 64 L HA -0.075 4.266 4.340 0.001 0.000 0.206 64 L C 2.390 179.294 176.870 0.056 0.000 1.087 64 L CA 0.835 55.770 54.840 0.160 0.000 0.767 64 L CB -0.298 41.819 42.059 0.097 0.000 0.917 64 L HN 0.428 nan 8.230 nan 0.000 0.441 65 Y N -0.263 119.946 120.300 -0.151 0.000 2.263 65 Y HA -0.159 4.392 4.550 0.001 0.000 0.292 65 Y C 2.272 178.019 175.900 -0.255 0.000 1.130 65 Y CA 1.089 59.052 58.100 -0.228 0.000 1.179 65 Y CB -0.179 38.099 38.460 -0.302 0.000 0.998 65 Y HN 0.051 nan 8.280 nan 0.000 0.532 66 L N -1.454 119.642 121.223 -0.211 0.000 2.072 66 L HA -0.155 4.186 4.340 0.001 0.000 0.205 66 L C 2.590 179.409 176.870 -0.085 0.000 1.079 66 L CA 1.034 55.643 54.840 -0.385 0.000 0.752 66 L CB -0.723 40.611 42.059 -1.208 0.000 0.906 66 L HN 0.152 nan 8.230 nan 0.000 0.436 67 A N -0.615 122.213 122.820 0.014 0.000 1.972 67 A HA -0.134 4.186 4.320 0.001 0.000 0.219 67 A C 2.283 179.944 177.584 0.129 0.000 1.169 67 A CA 1.408 53.585 52.037 0.234 0.000 0.635 67 A CB -0.687 18.488 19.000 0.290 0.000 0.810 67 A HN 0.201 nan 8.150 nan 0.000 0.446 68 V N -1.246 118.685 119.914 0.029 0.000 2.626 68 V HA 0.120 4.241 4.120 0.001 0.000 0.252 68 V C 1.828 177.945 176.094 0.037 0.000 1.067 68 V CA 1.820 64.137 62.300 0.029 0.000 1.081 68 V CB -0.112 31.669 31.823 -0.070 0.000 0.686 68 V HN 1.043 nan 8.190 nan 0.000 0.468 69 G N -0.984 107.825 108.800 0.015 0.000 2.321 69 G HA2 -0.111 3.849 3.960 0.001 0.000 0.174 69 G HA3 -0.111 3.849 3.960 0.001 0.000 0.174 69 G C -0.047 174.849 174.900 -0.007 0.000 1.008 69 G CA -0.503 44.621 45.100 0.040 0.000 0.739 69 G HN 0.206 nan 8.290 nan 0.000 0.502 70 I N 2.045 122.556 120.570 -0.099 0.000 2.533 70 I HA 0.260 4.430 4.170 0.001 0.000 0.284 70 I C -0.233 175.843 176.117 -0.070 0.000 1.109 70 I CA -0.164 61.044 61.300 -0.153 0.000 1.412 70 I CB 1.040 38.842 38.000 -0.331 0.000 1.396 70 I HN 0.089 nan 8.210 nan 0.000 0.543 71 D N 9.645 130.022 120.400 -0.039 0.000 2.373 71 D HA 0.298 4.939 4.640 0.001 0.000 0.227 71 D C -1.519 174.775 176.300 -0.010 0.000 1.091 71 D CA -2.114 51.885 54.000 -0.002 0.000 0.840 71 D CB 1.770 42.568 40.800 -0.003 0.000 1.060 71 D HN 0.217 nan 8.370 nan 0.000 0.502 72 P HA -0.144 nan 4.420 nan 0.000 0.223 72 P C 1.089 178.394 177.300 0.008 0.000 1.144 72 P CA 1.080 64.182 63.100 0.004 0.000 0.783 72 P CB 0.034 31.743 31.700 0.015 0.000 0.771 73 T N -4.682 109.881 114.554 0.016 0.000 3.054 73 T HA 0.009 4.360 4.350 0.001 0.000 0.259 73 T C 1.975 176.661 174.700 -0.022 0.000 1.092 73 T CA 0.649 62.755 62.100 0.009 0.000 1.121 73 T CB -0.230 68.657 68.868 0.032 0.000 0.912 73 T HN -0.058 nan 8.240 nan 0.000 0.489 74 Q N 1.277 121.046 119.800 -0.051 0.000 2.274 74 Q HA 0.585 4.926 4.340 0.001 0.000 0.198 74 Q C 0.991 176.930 176.000 -0.101 0.000 0.955 74 Q CA 0.949 56.687 55.803 -0.109 0.000 0.859 74 Q CB 0.132 28.726 28.738 -0.239 0.000 0.956 74 Q HN 0.710 nan 8.270 nan 0.000 0.516 75 A N -0.797 121.990 122.820 -0.056 0.000 2.282 75 A HA 0.718 5.039 4.320 0.001 0.000 0.324 75 A C -0.765 176.784 177.584 -0.058 0.000 1.119 75 A CA -0.471 51.542 52.037 -0.040 0.000 0.880 75 A CB 1.123 20.248 19.000 0.209 0.000 1.294 75 A HN 0.152 nan 8.150 nan 0.000 0.493 76 T N 1.295 115.766 114.554 -0.137 0.000 2.756 76 T HA 0.489 4.839 4.350 0.001 0.000 0.290 76 T C -0.974 173.840 174.700 0.191 0.000 0.985 76 T CA -0.057 61.995 62.100 -0.081 0.000 0.955 76 T CB 0.575 69.233 68.868 -0.350 0.000 0.930 76 T HN 0.490 nan 8.240 nan 0.000 0.451 77 L N 6.360 127.714 121.223 0.219 0.000 2.316 77 L HA 0.788 5.128 4.340 0.001 0.000 0.280 77 L C -1.285 175.742 176.870 0.263 0.000 1.006 77 L CA -0.849 54.122 54.840 0.219 0.000 0.836 77 L CB 0.074 42.168 42.059 0.059 0.000 1.221 77 L HN 0.615 nan 8.230 nan 0.000 0.418 78 F N 3.464 123.404 119.950 -0.018 0.000 2.692 78 F HA 0.729 5.256 4.527 0.001 0.000 0.320 78 F C -1.219 174.556 175.800 -0.041 0.000 1.123 78 F CA -1.629 56.363 58.000 -0.014 0.000 0.961 78 F CB 0.825 39.847 39.000 0.037 0.000 1.383 78 F HN 0.153 nan 8.300 nan 0.000 0.483 79 I N 2.240 122.775 120.570 -0.057 0.000 2.321 79 I HA 0.226 4.396 4.170 0.001 0.000 0.291 79 I C 1.368 177.405 176.117 -0.134 0.000 0.998 79 I CA -0.344 60.850 61.300 -0.177 0.000 1.227 79 I CB 1.630 39.587 38.000 -0.071 0.000 1.368 79 I HN 0.872 nan 8.210 nan 0.000 0.466 80 Q N 3.756 123.368 119.800 -0.314 0.000 2.118 80 Q HA -0.296 4.045 4.340 0.001 0.000 0.211 80 Q C 2.108 178.028 176.000 -0.133 0.000 0.998 80 Q CA 2.702 58.323 55.803 -0.303 0.000 0.872 80 Q CB 0.052 28.617 28.738 -0.289 0.000 0.925 80 Q HN 0.855 nan 8.270 nan 0.000 0.414 81 S N -0.251 115.407 115.700 -0.070 0.000 2.442 81 S HA -0.153 4.317 4.470 0.001 0.000 0.236 81 S C 1.318 175.939 174.600 0.036 0.000 1.007 81 S CA 1.333 59.523 58.200 -0.016 0.000 0.965 81 S CB -0.251 62.934 63.200 -0.026 0.000 0.773 81 S HN 0.482 nan 8.310 nan 0.000 0.504 82 E N 0.452 120.693 120.200 0.068 0.000 2.482 82 E HA 0.081 4.431 4.350 0.001 0.000 0.196 82 E C -0.362 176.323 176.600 0.143 0.000 1.047 82 E CA 0.256 56.716 56.400 0.101 0.000 0.869 82 E CB 0.178 29.943 29.700 0.109 0.000 0.836 82 E HN 0.399 nan 8.360 nan 0.000 0.520 83 V N 2.734 122.766 119.914 0.197 0.000 2.284 83 V HA 0.104 4.225 4.120 0.001 0.000 0.274 83 V C -1.876 174.365 176.094 0.246 0.000 1.023 83 V CA -1.261 61.190 62.300 0.252 0.000 0.808 83 V CB 1.362 33.438 31.823 0.422 0.000 1.035 83 V HN -0.087 nan 8.190 nan 0.000 0.445 84 P HA -0.125 nan 4.420 nan 0.000 0.220 84 P C 1.643 179.013 177.300 0.118 0.000 1.148 84 P CA 1.368 64.535 63.100 0.112 0.000 0.803 84 P CB 0.312 32.051 31.700 0.064 0.000 0.782 85 A N -1.186 121.696 122.820 0.104 0.000 2.139 85 A HA -0.260 4.061 4.320 0.001 0.000 0.221 85 A C 1.811 179.388 177.584 -0.012 0.000 1.159 85 A CA 1.661 53.708 52.037 0.017 0.000 0.662 85 A CB -1.530 17.435 19.000 -0.058 0.000 0.796 85 A HN 0.254 nan 8.150 nan 0.000 0.463 86 H N -0.868 118.220 119.070 0.031 0.000 2.333 86 H HA 0.161 4.718 4.556 0.001 0.000 0.302 86 H C 2.400 177.744 175.328 0.027 0.000 1.075 86 H CA 1.686 57.757 56.048 0.039 0.000 1.348 86 H CB -0.055 29.771 29.762 0.106 0.000 1.393 86 H HN 0.494 nan 8.280 nan 0.000 0.509 87 A N 0.253 123.169 122.820 0.160 0.000 2.067 87 A HA -0.096 4.225 4.320 0.001 0.000 0.217 87 A C 1.998 179.651 177.584 0.116 0.000 1.156 87 A CA 0.846 52.947 52.037 0.108 0.000 0.683 87 A CB -0.097 18.947 19.000 0.073 0.000 0.808 87 A HN 0.440 nan 8.150 nan 0.000 0.455 88 Q N -0.537 119.318 119.800 0.092 0.000 2.033 88 Q HA 0.003 4.343 4.340 0.001 0.000 0.196 88 Q C 2.450 178.515 176.000 0.107 0.000 0.970 88 Q CA 1.197 57.063 55.803 0.106 0.000 0.828 88 Q CB -0.335 28.435 28.738 0.055 0.000 0.895 88 Q HN 0.616 nan 8.270 nan 0.000 0.440 89 A N 1.219 124.050 122.820 0.019 0.000 1.972 89 A HA -0.102 4.219 4.320 0.001 0.000 0.219 89 A C 2.262 179.831 177.584 -0.024 0.000 1.169 89 A CA 1.542 53.559 52.037 -0.034 0.000 0.635 89 A CB -0.664 18.261 19.000 -0.125 0.000 0.810 89 A HN 0.388 nan 8.150 nan 0.000 0.446 90 A N -0.999 121.834 122.820 0.022 0.000 1.969 90 A HA -0.015 4.306 4.320 0.001 0.000 0.218 90 A C 1.365 178.999 177.584 0.083 0.000 1.169 90 A CA 0.616 52.674 52.037 0.036 0.000 0.635 90 A CB -0.587 18.453 19.000 0.067 0.000 0.810 90 A HN 0.806 nan 8.150 nan 0.000 0.445 94 Q N -0.015 119.622 119.800 -0.272 0.000 2.167 94 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 94 Q C 2.019 177.810 176.000 -0.348 0.000 0.970 94 Q CA 1.831 57.476 55.803 -0.264 0.000 0.855 94 Q CB 0.079 28.680 28.738 -0.229 0.000 0.911 94 Q HN 0.623 nan 8.270 nan 0.000 0.438 95 C N -0.022 118.976 119.300 -0.503 0.000 2.456 95 C HA -0.009 4.452 4.460 0.001 0.000 0.279 95 C C 2.233 177.088 174.990 -0.226 0.000 1.427 95 C CA 0.331 59.099 59.018 -0.418 0.000 1.778 95 C CB -0.801 26.633 27.740 -0.509 0.000 1.842 95 C HN 0.623 nan 8.230 nan 0.000 0.531 96 I N -2.311 118.129 120.570 -0.216 0.000 4.187 96 I HA 0.280 4.451 4.170 0.001 0.000 0.326 96 I C 0.669 176.563 176.117 -0.372 0.000 1.302 96 I CA 0.291 61.464 61.300 -0.212 0.000 1.196 96 I CB -0.016 37.915 38.000 -0.115 0.000 1.095 96 I HN -0.001 nan 8.210 nan 0.000 0.411 97 V N 1.727 121.455 119.914 -0.310 0.000 2.953 97 V HA 0.263 4.384 4.120 0.001 0.000 0.304 97 V C -0.711 175.214 176.094 -0.281 0.000 1.073 97 V CA -0.099 61.995 62.300 -0.344 0.000 1.064 97 V CB 0.975 32.679 31.823 -0.197 0.000 1.047 97 V HN 0.236 nan 8.190 nan 0.000 0.478 98 Y N 4.633 124.901 120.300 -0.053 0.000 2.387 98 Y HA 0.481 5.031 4.550 0.001 0.000 0.330 98 Y C 1.262 177.139 175.900 -0.038 0.000 1.133 98 Y CA -1.262 56.812 58.100 -0.043 0.000 1.152 98 Y CB 1.108 39.546 38.460 -0.038 0.000 1.215 98 Y HN 0.464 nan 8.280 nan 0.000 0.466 99 I N 0.673 121.332 120.570 0.148 0.000 2.264 99 I HA -0.234 3.936 4.170 0.001 0.000 0.248 99 I C 2.155 178.310 176.117 0.063 0.000 1.111 99 I CA 1.687 63.031 61.300 0.072 0.000 1.382 99 I CB -1.181 36.851 38.000 0.052 0.000 1.060 99 I HN 0.885 nan 8.210 nan 0.000 0.418 100 G N 1.625 110.471 108.800 0.077 0.000 2.491 100 G HA2 -0.264 3.696 3.960 0.001 0.000 0.218 100 G HA3 -0.264 3.696 3.960 0.001 0.000 0.218 100 G C 1.508 176.438 174.900 0.050 0.000 1.180 100 G CA 0.898 46.027 45.100 0.047 0.000 0.774 100 G HN 0.539 nan 8.290 nan 0.000 0.562 101 E N 0.275 120.527 120.200 0.086 0.000 2.110 101 E HA -0.061 4.289 4.350 0.001 0.000 0.193 101 E C 2.593 179.192 176.600 -0.002 0.000 0.988 101 E CA 0.596 57.020 56.400 0.041 0.000 0.804 101 E CB -0.236 29.487 29.700 0.038 0.000 0.745 101 E HN 0.416 nan 8.360 nan 0.000 0.458 102 L N 0.957 122.180 121.223 -0.001 0.000 2.044 102 L HA -0.154 4.187 4.340 0.001 0.000 0.205 102 L C 2.366 179.228 176.870 -0.013 0.000 1.075 102 L CA 1.216 56.041 54.840 -0.026 0.000 0.747 102 L CB -0.364 41.682 42.059 -0.022 0.000 0.903 102 L HN 0.099 nan 8.230 nan 0.000 0.435 103 E N -0.367 119.836 120.200 0.007 0.000 2.209 103 E HA -0.134 4.217 4.350 0.001 0.000 0.196 103 E C 1.058 177.661 176.600 0.005 0.000 0.993 103 E CA 0.563 56.970 56.400 0.012 0.000 0.819 103 E CB 0.125 29.835 29.700 0.017 0.000 0.745 103 E HN 0.366 nan 8.360 nan 0.000 0.477 119 S N 2.372 118.123 115.700 0.084 0.000 2.537 119 S HA 0.398 4.869 4.470 0.001 0.000 0.286 119 S C 1.516 176.169 174.600 0.089 0.000 1.299 119 S CA 0.415 58.664 58.200 0.082 0.000 1.067 119 S CB 1.295 64.546 63.200 0.085 0.000 0.864 119 S HN 1.469 nan 8.310 nan 0.000 0.494 120 A N 5.201 128.068 122.820 0.079 0.000 1.940 120 A HA 0.019 4.340 4.320 0.001 0.000 0.219 120 A C 2.225 179.877 177.584 0.112 0.000 1.176 120 A CA 1.846 53.934 52.037 0.086 0.000 0.631 120 A CB -1.424 17.621 19.000 0.075 0.000 0.814 120 A HN 1.056 nan 8.150 nan 0.000 0.446 121 G N -0.564 108.304 108.800 0.113 0.000 2.485 121 G HA2 -0.173 3.787 3.960 0.001 0.000 0.221 121 G HA3 -0.173 3.787 3.960 0.001 0.000 0.221 121 G C 1.205 176.263 174.900 0.264 0.000 1.115 121 G CA 1.056 46.247 45.100 0.151 0.000 0.751 121 G HN 0.375 nan 8.290 nan 0.000 0.567 122 L N -0.341 121.018 121.223 0.228 0.000 2.478 122 L HA 0.243 4.583 4.340 0.001 0.000 0.223 122 L C 2.312 179.405 176.870 0.372 0.000 1.140 122 L CA 0.944 55.967 54.840 0.305 0.000 0.842 122 L CB -0.089 42.077 42.059 0.179 0.000 0.953 122 L HN 0.353 nan 8.230 nan 0.000 0.452 123 L N -1.894 119.461 121.223 0.220 0.000 2.609 123 L HA 0.105 4.446 4.340 0.001 0.000 0.230 123 L C 1.809 178.678 176.870 -0.002 0.000 1.064 123 L CA 0.956 55.855 54.840 0.099 0.000 0.873 123 L CB 0.137 42.242 42.059 0.078 0.000 1.139 123 L HN 0.157 nan 8.230 nan 0.000 0.490 124 T N -2.196 112.391 114.554 0.054 0.000 3.092 124 T HA 0.036 4.387 4.350 0.001 0.000 0.258 124 T C 1.429 176.144 174.700 0.024 0.000 1.031 124 T CA 0.285 62.396 62.100 0.018 0.000 0.925 124 T CB -0.406 68.506 68.868 0.072 0.000 1.036 124 T HN 0.516 nan 8.240 nan 0.000 0.544 125 Y N 0.114 120.466 120.300 0.088 0.000 2.457 125 Y HA 0.420 4.970 4.550 0.001 0.000 0.292 125 Y C -1.271 174.725 175.900 0.161 0.000 1.125 125 Y CA -0.595 57.568 58.100 0.105 0.000 1.254 125 Y CB -1.597 36.972 38.460 0.182 0.000 1.012 125 Y HN 0.212 nan 8.280 nan 0.000 0.555 126 P HA -0.066 nan 4.420 nan 0.000 0.218 126 P C -1.341 175.938 177.300 -0.035 0.000 1.148 126 P CA 1.816 64.777 63.100 -0.231 0.000 0.822 126 P CB -0.881 30.666 31.700 -0.255 0.000 0.784 127 P HA -0.029 nan 4.420 nan 0.000 0.225 127 P C 0.722 178.023 177.300 0.002 0.000 1.156 127 P CA 0.583 63.657 63.100 -0.044 0.000 0.787 127 P CB -0.121 31.544 31.700 -0.057 0.000 0.802 131 A N 0.721 123.466 122.820 -0.125 0.000 1.933 131 A HA -0.064 4.257 4.320 0.001 0.000 0.218 131 A C 1.560 178.977 177.584 -0.278 0.000 1.175 131 A CA 2.211 54.131 52.037 -0.194 0.000 0.628 131 A CB -0.613 18.305 19.000 -0.136 0.000 0.814 131 A HN 0.448 nan 8.150 nan 0.000 0.444 132 D N 0.270 120.591 120.400 -0.131 0.000 2.126 132 D HA -0.184 4.456 4.640 0.001 0.000 0.190 132 D C 1.814 177.684 176.300 -0.716 0.000 1.001 132 D CA 1.651 55.563 54.000 -0.146 0.000 0.841 132 D CB -0.374 40.529 40.800 0.172 0.000 0.949 132 D HN 0.544 nan 8.370 nan 0.000 0.446 133 I N 0.367 120.608 120.570 -0.550 0.000 2.094 133 I HA -0.236 3.935 4.170 0.001 0.000 0.234 133 I C 2.469 178.388 176.117 -0.330 0.000 1.063 133 I CA 0.749 61.751 61.300 -0.497 0.000 1.328 133 I CB -0.383 37.513 38.000 -0.174 0.000 1.058 133 I HN -0.042 nan 8.210 nan 0.000 0.400 134 L N 0.335 121.415 121.223 -0.238 0.000 2.129 134 L HA -0.243 4.097 4.340 0.001 0.000 0.212 134 L C 2.523 179.305 176.870 -0.148 0.000 1.087 134 L CA 1.201 55.979 54.840 -0.103 0.000 0.757 134 L CB -0.831 41.155 42.059 -0.121 0.000 0.896 134 L HN 0.314 nan 8.230 nan 0.000 0.434 135 L N -1.149 119.827 121.223 -0.412 0.000 2.189 135 L HA -0.232 4.108 4.340 0.001 0.000 0.214 135 L C 1.588 177.936 176.870 -0.871 0.000 1.097 135 L CA 1.355 55.773 54.840 -0.704 0.000 0.764 135 L CB -0.315 41.088 42.059 -1.093 0.000 0.900 135 L HN 0.313 nan 8.230 nan 0.000 0.436 136 Y N -1.628 118.469 120.300 -0.339 0.000 2.555 136 Y HA 0.173 4.724 4.550 0.001 0.000 0.259 136 Y C 0.759 176.556 175.900 -0.172 0.000 1.179 136 Y CA -0.781 57.115 58.100 -0.341 0.000 1.230 136 Y CB -0.559 37.503 38.460 -0.663 0.000 1.146 136 Y HN 0.109 nan 8.280 nan 0.000 0.526 137 N N 0.687 119.349 118.700 -0.064 0.000 2.716 137 N HA -0.196 4.544 4.740 0.001 0.000 0.250 137 N C -0.027 175.514 175.510 0.052 0.000 1.033 137 N CA 1.018 54.064 53.050 -0.007 0.000 0.727 137 N CB -0.572 37.901 38.487 -0.023 0.000 0.950 137 N HN 0.404 nan 8.380 nan 0.000 0.541 138 T N -2.807 111.782 114.554 0.059 0.000 2.919 138 T HA 0.218 4.568 4.350 0.001 0.000 0.302 138 T C 0.781 175.533 174.700 0.086 0.000 1.031 138 T CA 0.106 62.268 62.100 0.103 0.000 1.127 138 T CB 1.017 69.970 68.868 0.142 0.000 0.952 138 T HN 0.141 nan 8.240 nan 0.000 0.540 139 D N 2.385 122.845 120.400 0.099 0.000 2.323 139 D HA 0.273 4.913 4.640 0.001 0.000 0.218 139 D C 0.057 176.403 176.300 0.076 0.000 0.973 139 D CA 0.432 54.483 54.000 0.086 0.000 0.890 139 D CB 0.231 41.094 40.800 0.104 0.000 1.011 139 D HN 0.551 nan 8.370 nan 0.000 0.499 140 I N 0.963 121.575 120.570 0.070 0.000 2.436 140 I HA 0.255 4.425 4.170 0.001 0.000 0.289 140 I C -1.063 175.088 176.117 0.058 0.000 1.010 140 I CA -0.871 60.453 61.300 0.041 0.000 1.098 140 I CB 2.662 40.648 38.000 -0.023 0.000 1.266 140 I HN -0.307 nan 8.210 nan 0.000 0.434 141 V N 7.853 127.811 119.914 0.074 0.000 2.328 141 V HA 0.326 4.447 4.120 0.001 0.000 0.278 141 V C -2.149 174.000 176.094 0.091 0.000 1.021 141 V CA -1.645 60.718 62.300 0.104 0.000 0.838 141 V CB 1.246 33.143 31.823 0.122 0.000 0.999 141 V HN 0.546 nan 8.190 nan 0.000 0.447 142 P HA 0.218 nan 4.420 nan 0.000 0.260 142 P C -0.613 176.757 177.300 0.116 0.000 1.651 142 P CA 0.200 63.386 63.100 0.144 0.000 1.139 142 P CB 0.662 32.547 31.700 0.308 0.000 1.756 143 V N 0.489 120.454 119.914 0.085 0.000 3.049 143 V HA 0.877 4.997 4.120 0.001 0.000 0.309 143 V C 0.529 176.657 176.094 0.056 0.000 1.148 143 V CA -0.813 61.529 62.300 0.069 0.000 0.990 143 V CB 1.575 33.444 31.823 0.077 0.000 1.039 143 V HN 0.406 nan 8.190 nan 0.000 0.430 144 G N 0.449 109.277 108.800 0.047 0.000 2.441 144 G HA2 0.257 4.218 3.960 0.001 0.000 0.258 144 G HA3 0.257 4.218 3.960 0.001 0.000 0.258 144 G C 0.342 175.270 174.900 0.047 0.000 1.487 144 G CA 0.557 45.681 45.100 0.040 0.000 1.058 144 G HN 0.964 nan 8.290 nan 0.000 0.552 145 E N -0.363 119.862 120.200 0.042 0.000 2.364 145 E HA -0.057 4.293 4.350 0.001 0.000 0.196 145 E C 1.804 178.433 176.600 0.048 0.000 0.990 145 E CA 0.444 56.868 56.400 0.040 0.000 0.886 145 E CB 0.126 29.844 29.700 0.029 0.000 0.866 145 E HN 0.536 nan 8.360 nan 0.000 0.493 146 D N 0.699 121.131 120.400 0.054 0.000 2.315 146 D HA -0.206 4.434 4.640 0.001 0.000 0.211 146 D C 1.292 177.663 176.300 0.118 0.000 0.977 146 D CA 0.778 54.818 54.000 0.068 0.000 0.894 146 D CB -0.066 40.772 40.800 0.063 0.000 0.910 146 D HN 0.166 nan 8.370 nan 0.000 0.490 147 Q N -0.054 119.822 119.800 0.127 0.000 2.247 147 Q HA 0.079 4.420 4.340 0.001 0.000 0.211 147 Q C 1.901 177.986 176.000 0.141 0.000 0.861 147 Q CA 0.048 55.972 55.803 0.202 0.000 0.949 147 Q CB 0.686 29.510 28.738 0.144 0.000 1.115 147 Q HN 0.516 nan 8.270 nan 0.000 0.507 148 K N 1.075 121.517 120.400 0.069 0.000 2.063 148 K HA -0.186 4.134 4.320 0.001 0.000 0.208 148 K C 1.860 178.464 176.600 0.007 0.000 1.048 148 K CA 1.448 57.758 56.287 0.038 0.000 0.928 148 K CB 0.070 32.583 32.500 0.022 0.000 0.713 148 K HN 0.050 nan 8.250 nan 0.000 0.442 149 Q N -0.460 119.308 119.800 -0.054 0.000 2.124 149 Q HA -0.195 4.145 4.340 0.001 0.000 0.202 149 Q C 2.004 177.924 176.000 -0.134 0.000 0.977 149 Q CA 1.447 57.175 55.803 -0.125 0.000 0.850 149 Q CB -0.010 28.598 28.738 -0.217 0.000 0.901 149 Q HN 0.565 nan 8.270 nan 0.000 0.429 150 H N -0.047 119.032 119.070 0.014 0.000 2.353 150 H HA -0.123 4.433 4.556 0.001 0.000 0.300 150 H C 2.071 177.399 175.328 -0.002 0.000 1.090 150 H CA 1.301 57.354 56.048 0.009 0.000 1.327 150 H CB 0.128 29.915 29.762 0.042 0.000 1.383 150 H HN 0.294 nan 8.280 nan 0.000 0.508 151 I N 0.652 121.292 120.570 0.118 0.000 2.333 151 I HA -0.124 4.046 4.170 0.001 0.000 0.246 151 I C 2.261 178.391 176.117 0.022 0.000 1.106 151 I CA 0.642 61.980 61.300 0.063 0.000 1.411 151 I CB -0.824 37.214 38.000 0.063 0.000 1.082 151 I HN 0.056 nan 8.210 nan 0.000 0.420 152 E N 1.178 121.385 120.200 0.011 0.000 2.130 152 E HA -0.228 4.123 4.350 0.001 0.000 0.196 152 E C 2.181 178.769 176.600 -0.019 0.000 0.998 152 E CA 1.157 57.554 56.400 -0.006 0.000 0.806 152 E CB -0.426 29.265 29.700 -0.014 0.000 0.738 152 E HN 0.432 nan 8.360 nan 0.000 0.459 153 L N 0.319 121.529 121.223 -0.022 0.000 2.095 153 L HA -0.076 4.265 4.340 0.001 0.000 0.204 153 L C 2.426 179.262 176.870 -0.057 0.000 1.080 153 L CA 2.100 56.917 54.840 -0.039 0.000 0.759 153 L CB -0.709 41.327 42.059 -0.038 0.000 0.914 153 L HN 0.181 nan 8.230 nan 0.000 0.439 154 T N -2.496 112.033 114.554 -0.042 0.000 3.007 154 T HA -0.154 4.197 4.350 0.001 0.000 0.270 154 T C 2.017 176.655 174.700 -0.105 0.000 1.107 154 T CA 1.114 63.163 62.100 -0.085 0.000 1.118 154 T CB -0.298 68.531 68.868 -0.066 0.000 0.889 154 T HN 0.377 nan 8.240 nan 0.000 0.506 155 R N 0.264 120.727 120.500 -0.062 0.000 2.127 155 R HA 0.062 4.402 4.340 0.001 0.000 0.217 155 R C 1.948 178.214 176.300 -0.058 0.000 1.074 155 R CA 1.285 57.355 56.100 -0.051 0.000 0.991 155 R CB -0.005 30.284 30.300 -0.019 0.000 0.895 155 R HN 0.398 nan 8.270 nan 0.000 0.450 156 D N 0.478 120.841 120.400 -0.061 0.000 2.183 156 D HA -0.084 4.557 4.640 0.001 0.000 0.203 156 D C 1.824 178.068 176.300 -0.092 0.000 0.969 156 D CA 0.901 54.865 54.000 -0.061 0.000 0.842 156 D CB 0.073 40.841 40.800 -0.053 0.000 0.957 156 D HN 0.174 nan 8.370 nan 0.000 0.484 157 L N 0.487 121.630 121.223 -0.134 0.000 2.109 157 L HA -0.045 4.296 4.340 0.001 0.000 0.207 157 L C 2.466 179.215 176.870 -0.201 0.000 1.086 157 L CA 0.868 55.601 54.840 -0.177 0.000 0.760 157 L CB -0.342 41.583 42.059 -0.224 0.000 0.910 157 L HN -0.035 nan 8.230 nan 0.000 0.437 158 A N 0.101 122.772 122.820 -0.248 0.000 1.855 158 A HA -0.240 4.081 4.320 0.001 0.000 0.215 158 A C 2.168 179.735 177.584 -0.028 0.000 1.191 158 A CA 1.734 53.601 52.037 -0.283 0.000 0.613 158 A CB -0.523 18.352 19.000 -0.209 0.000 0.829 158 A HN 0.345 nan 8.150 nan 0.000 0.442 159 E N -0.660 119.532 120.200 -0.014 0.000 2.070 159 E HA -0.253 4.098 4.350 0.001 0.000 0.197 159 E C 2.250 178.875 176.600 0.041 0.000 1.004 159 E CA 1.818 58.235 56.400 0.028 0.000 0.805 159 E CB -0.136 29.568 29.700 0.005 0.000 0.744 159 E HN 0.649 nan 8.360 nan 0.000 0.451 160 R N -0.447 120.059 120.500 0.010 0.000 2.148 160 R HA -0.113 4.228 4.340 0.001 0.000 0.223 160 R C 2.080 178.399 176.300 0.031 0.000 1.088 160 R CA 1.232 57.328 56.100 -0.006 0.000 0.985 160 R CB -0.383 29.882 30.300 -0.058 0.000 0.880 160 R HN 0.261 nan 8.270 nan 0.000 0.451 161 F N 1.212 121.135 119.950 -0.046 0.000 2.187 161 F HA 0.013 4.540 4.527 0.001 0.000 0.295 161 F C 1.536 177.429 175.800 0.156 0.000 1.091 161 F CA 1.042 59.088 58.000 0.076 0.000 1.308 161 F CB -0.075 38.966 39.000 0.068 0.000 1.030 161 F HN 0.053 nan 8.300 nan 0.000 0.487 162 N N 1.084 120.069 118.700 0.475 0.000 2.120 162 N HA -0.165 4.575 4.740 0.001 0.000 0.188 162 N C 1.643 177.230 175.510 0.128 0.000 1.024 162 N CA 1.382 54.647 53.050 0.357 0.000 0.852 162 N CB -0.319 38.330 38.487 0.270 0.000 1.003 162 N HN 0.355 nan 8.380 nan 0.000 0.424 163 K N 0.416 120.844 120.400 0.047 0.000 2.097 163 K HA -0.028 4.292 4.320 0.001 0.000 0.205 163 K C 2.008 178.538 176.600 -0.117 0.000 1.050 163 K CA 0.502 56.773 56.287 -0.026 0.000 0.938 163 K CB 0.076 32.558 32.500 -0.030 0.000 0.718 163 K HN 0.134 nan 8.250 nan 0.000 0.442 164 R N 0.311 120.671 120.500 -0.234 0.000 2.055 164 R HA -0.061 4.279 4.340 0.001 0.000 0.228 164 R C 1.762 177.727 176.300 -0.557 0.000 1.143 164 R CA 1.562 57.367 56.100 -0.492 0.000 0.945 164 R CB -0.120 29.697 30.300 -0.804 0.000 0.841 164 R HN 0.280 nan 8.270 nan 0.000 0.429 165 Y N -0.832 119.293 120.300 -0.291 0.000 2.449 165 Y HA 0.267 4.817 4.550 0.001 0.000 0.254 165 Y C 1.144 176.995 175.900 -0.081 0.000 1.140 165 Y CA 0.212 58.161 58.100 -0.251 0.000 1.272 165 Y CB 0.758 38.923 38.460 -0.491 0.000 1.114 165 Y HN 0.372 nan 8.280 nan 0.000 0.525 166 G N 1.137 109.988 108.800 0.084 0.000 2.660 166 G HA2 -0.255 3.705 3.960 0.001 0.000 0.247 166 G HA3 -0.255 3.705 3.960 0.001 0.000 0.247 166 G C -0.826 174.179 174.900 0.174 0.000 1.328 166 G CA -0.778 44.383 45.100 0.101 0.000 0.884 166 G HN 0.200 nan 8.290 nan 0.000 0.531 167 E N -0.273 119.996 120.200 0.114 0.000 2.029 167 E HA 0.382 4.732 4.350 0.001 0.000 0.276 167 E C 0.777 177.416 176.600 0.065 0.000 1.163 167 E CA -0.262 56.202 56.400 0.106 0.000 0.909 167 E CB 0.345 30.080 29.700 0.059 0.000 1.046 167 E HN 0.568 nan 8.360 nan 0.000 0.406 168 L N 5.512 126.775 121.223 0.067 0.000 2.902 168 L HA 0.373 4.714 4.340 0.001 0.000 0.254 168 L C -1.087 175.486 176.870 -0.496 0.000 1.115 168 L CA 0.313 55.019 54.840 -0.224 0.000 0.947 168 L CB 0.637 42.528 42.059 -0.279 0.000 1.369 168 L HN 0.333 nan 8.230 nan 0.000 0.538 169 F N -0.283 119.642 119.950 -0.042 0.000 2.532 169 F HA 0.520 5.047 4.527 0.001 0.000 0.321 169 F C 0.558 176.330 175.800 -0.047 0.000 1.089 169 F CA -0.769 57.175 58.000 -0.095 0.000 0.926 169 F CB 1.658 40.572 39.000 -0.144 0.000 1.168 169 F HN -0.388 nan 8.300 nan 0.000 0.459 170 T N 4.100 118.730 114.554 0.127 0.000 2.832 170 T HA 0.328 4.679 4.350 0.001 0.000 0.296 170 T C -0.061 174.690 174.700 0.085 0.000 0.968 170 T CA -0.166 61.986 62.100 0.087 0.000 1.107 170 T CB 0.307 69.210 68.868 0.057 0.000 0.916 170 T HN 0.145 nan 8.240 nan 0.000 0.517 171 I N 7.395 128.002 120.570 0.063 0.000 2.436 171 I HA 0.220 4.391 4.170 0.001 0.000 0.289 171 I C -1.501 174.636 176.117 0.034 0.000 1.083 171 I CA -2.339 58.983 61.300 0.037 0.000 1.372 171 I CB 0.333 38.353 38.000 0.032 0.000 1.408 171 I HN 0.430 nan 8.210 nan 0.000 0.516 172 P HA 0.178 nan 4.420 nan 0.000 0.274 172 P C -0.681 176.640 177.300 0.035 0.000 1.246 172 P CA -0.521 62.599 63.100 0.033 0.000 0.795 172 P CB 1.124 32.839 31.700 0.025 0.000 1.006 173 E N 0.002 120.229 120.200 0.044 0.000 2.272 173 E HA 0.525 4.876 4.350 0.001 0.000 0.269 173 E C -1.287 175.342 176.600 0.048 0.000 0.877 173 E CA -1.085 55.340 56.400 0.043 0.000 0.755 173 E CB 1.960 31.686 29.700 0.045 0.000 1.192 173 E HN 0.470 nan 8.360 nan 0.000 0.422 174 A N 5.049 127.897 122.820 0.046 0.000 2.279 174 A HA 0.499 4.819 4.320 0.001 0.000 0.306 174 A C -0.203 177.410 177.584 0.048 0.000 1.300 174 A CA -0.299 51.769 52.037 0.052 0.000 0.925 174 A CB -0.008 19.024 19.000 0.053 0.000 1.152 174 A HN 0.654 nan 8.150 nan 0.000 0.544 175 R N 2.298 122.828 120.500 0.050 0.000 2.633 175 R HA 0.432 4.773 4.340 0.001 0.000 0.256 175 R C -2.261 174.071 176.300 0.053 0.000 1.131 175 R CA -0.691 55.437 56.100 0.046 0.000 0.994 175 R CB 0.590 30.915 30.300 0.041 0.000 1.261 175 R HN 0.389 nan 8.270 nan 0.000 0.446 176 I N 4.706 125.310 120.570 0.057 0.000 2.291 176 I HA 0.291 4.461 4.170 0.001 0.000 0.292 176 I C -1.941 174.218 176.117 0.070 0.000 1.064 176 I CA -2.242 59.106 61.300 0.079 0.000 1.269 176 I CB 1.496 39.523 38.000 0.045 0.000 1.418 176 I HN 0.459 nan 8.210 nan 0.000 0.485 177 P HA 0.013 nan 4.420 nan 0.000 0.262 177 P C -0.527 176.824 177.300 0.085 0.000 1.199 177 P CA -0.189 62.949 63.100 0.062 0.000 0.763 177 P CB 0.235 31.932 31.700 -0.006 0.000 0.790 178 K N 0.030 120.466 120.400 0.060 0.000 3.161 178 K HA -0.116 4.204 4.320 0.001 0.000 0.270 178 K C -0.112 176.496 176.600 0.013 0.000 1.115 178 K CA 0.047 56.360 56.287 0.043 0.000 0.789 178 K CB -2.787 29.747 32.500 0.057 0.000 1.256 178 K HN 0.281 nan 8.250 nan 0.000 0.492 179 V N -0.426 119.493 119.914 0.008 0.000 2.872 179 V HA 0.096 4.217 4.120 0.001 0.000 0.302 179 V C 1.623 177.705 176.094 -0.020 0.000 1.166 179 V CA 0.784 63.076 62.300 -0.013 0.000 1.298 179 V CB 0.499 32.323 31.823 0.002 0.000 0.894 179 V HN 0.466 nan 8.190 nan 0.000 0.509 180 G N 1.694 110.471 108.800 -0.039 0.000 2.557 180 G HA2 0.655 4.616 3.960 0.001 0.000 0.302 180 G HA3 0.655 4.616 3.960 0.001 0.000 0.302 180 G C 0.091 174.988 174.900 -0.004 0.000 1.311 180 G CA -0.502 44.581 45.100 -0.029 0.000 1.030 180 G HN 1.347 nan 8.290 nan 0.000 0.509 181 A N -0.651 122.178 122.820 0.015 0.000 2.448 181 A HA 0.489 4.809 4.320 0.001 0.000 0.239 181 A C 0.770 178.376 177.584 0.036 0.000 1.080 181 A CA -0.140 51.920 52.037 0.039 0.000 0.779 181 A CB 0.166 19.208 19.000 0.070 0.000 1.026 181 A HN 0.653 nan 8.150 nan 0.000 0.499 182 R N 1.147 121.676 120.500 0.048 0.000 2.234 182 R HA 0.377 4.718 4.340 0.001 0.000 0.324 182 R C -0.354 175.974 176.300 0.046 0.000 1.054 182 R CA -0.453 55.670 56.100 0.038 0.000 0.912 182 R CB 0.105 30.427 30.300 0.038 0.000 1.030 182 R HN 0.608 nan 8.270 nan 0.000 0.455 186 L N 2.755 123.974 121.223 -0.006 0.000 2.249 186 L HA 0.116 4.456 4.340 0.001 0.000 0.207 186 L C 2.435 179.285 176.870 -0.034 0.000 1.090 186 L CA 1.105 55.928 54.840 -0.028 0.000 0.802 186 L CB -0.451 41.582 42.059 -0.044 0.000 0.947 186 L HN 0.728 nan 8.230 nan 0.000 0.453 187 V N -4.316 115.580 119.914 -0.030 0.000 2.446 187 V HA 0.039 4.159 4.120 0.001 0.000 0.244 187 V C 0.630 176.714 176.094 -0.018 0.000 1.039 187 V CA 0.793 63.076 62.300 -0.028 0.000 1.045 187 V CB -0.254 31.551 31.823 -0.029 0.000 0.681 187 V HN 0.167 nan 8.190 nan 0.000 0.459 188 D N 1.605 122.000 120.400 -0.009 0.000 2.381 188 D HA 0.369 5.010 4.640 0.001 0.000 0.235 188 D C -1.902 174.392 176.300 -0.010 0.000 1.068 188 D CA -2.279 51.716 54.000 -0.008 0.000 0.832 188 D CB 2.315 43.114 40.800 -0.000 0.000 1.101 188 D HN 0.146 nan 8.370 nan 0.000 0.515 189 P HA -0.052 nan 4.420 nan 0.000 0.226 189 P C 1.124 178.412 177.300 -0.020 0.000 1.153 189 P CA 0.659 63.743 63.100 -0.027 0.000 0.777 189 P CB 0.605 32.276 31.700 -0.049 0.000 0.794 190 T N -1.430 113.115 114.554 -0.015 0.000 3.051 190 T HA 0.058 4.408 4.350 0.001 0.000 0.255 190 T C 0.909 175.609 174.700 0.000 0.000 1.085 190 T CA 0.148 62.242 62.100 -0.010 0.000 1.109 190 T CB -0.130 68.732 68.868 -0.010 0.000 0.921 190 T HN 0.049 nan 8.240 nan 0.000 0.488 191 K N 2.106 122.509 120.400 0.005 0.000 2.237 191 K HA 0.193 4.513 4.320 0.001 0.000 0.270 191 K C 0.477 177.087 176.600 0.016 0.000 1.015 191 K CA -0.271 56.024 56.287 0.012 0.000 0.949 191 K CB 0.635 33.145 32.500 0.017 0.000 0.976 191 K HN 0.042 nan 8.250 nan 0.000 0.472 195 K N 1.655 121.822 120.400 -0.387 0.000 2.442 195 K HA 0.069 4.389 4.320 0.001 0.000 0.198 195 K C 0.820 177.129 176.600 -0.486 0.000 1.042 195 K CA 1.686 57.525 56.287 -0.747 0.000 0.958 195 K CB -0.163 32.064 32.500 -0.455 0.000 0.766 195 K HN 0.300 nan 8.250 nan 0.000 0.474 196 S N 0.911 116.475 115.700 -0.227 0.000 2.575 196 S HA 0.009 4.479 4.470 0.001 0.000 0.215 196 S C -0.010 174.582 174.600 -0.014 0.000 0.966 196 S CA -0.409 57.733 58.200 -0.096 0.000 0.911 196 S CB -0.116 63.048 63.200 -0.060 0.000 0.780 196 S HN 0.329 nan 8.310 nan 0.000 0.514 197 D N 2.557 122.978 120.400 0.035 0.000 2.455 197 D HA 0.078 4.719 4.640 0.001 0.000 0.241 197 D C -1.700 174.699 176.300 0.164 0.000 1.138 197 D CA -1.323 52.761 54.000 0.140 0.000 0.877 197 D CB 1.305 42.258 40.800 0.256 0.000 1.187 197 D HN 0.017 nan 8.370 nan 0.000 0.451 198 P HA -0.025 nan 4.420 nan 0.000 0.222 198 P C 0.046 177.387 177.300 0.068 0.000 1.153 198 P CA 0.573 63.715 63.100 0.071 0.000 0.798 198 P CB 0.232 31.956 31.700 0.039 0.000 0.796 199 N N 0.689 119.426 118.700 0.062 0.000 2.521 199 N HA 0.095 4.836 4.740 0.001 0.000 0.236 199 N C -1.591 173.886 175.510 -0.055 0.000 1.067 199 N CA -1.819 51.234 53.050 0.005 0.000 0.939 199 N CB 0.820 39.302 38.487 -0.009 0.000 1.201 199 N HN -0.009 nan 8.380 nan 0.000 0.511 200 P HA -0.122 nan 4.420 nan 0.000 0.236 200 P C 0.204 177.157 177.300 -0.578 0.000 1.172 200 P CA 1.018 63.893 63.100 -0.374 0.000 0.759 200 P CB 0.215 31.824 31.700 -0.152 0.000 0.843 201 K N -0.573 119.630 120.400 -0.328 0.000 2.393 201 K HA 0.216 4.537 4.320 0.001 0.000 0.193 201 K C 1.933 178.387 176.600 -0.243 0.000 1.026 201 K CA 0.408 56.540 56.287 -0.259 0.000 1.064 201 K CB 0.034 32.450 32.500 -0.140 0.000 0.833 201 K HN 0.021 nan 8.250 nan 0.000 0.521 202 A N 0.862 123.536 122.820 -0.243 0.000 2.119 202 A HA -0.022 4.298 4.320 0.001 0.000 0.216 202 A C 0.469 178.053 177.584 -0.000 0.000 1.152 202 A CA 0.688 52.683 52.037 -0.071 0.000 0.708 202 A CB -0.222 18.811 19.000 0.055 0.000 0.805 202 A HN 0.342 nan 8.150 nan 0.000 0.460 203 Y N -3.763 116.522 120.300 -0.025 0.000 2.638 203 Y HA 0.786 5.337 4.550 0.001 0.000 0.339 203 Y C -0.908 174.969 175.900 -0.038 0.000 1.084 203 Y CA -2.226 55.857 58.100 -0.029 0.000 1.068 203 Y CB 0.890 39.335 38.460 -0.026 0.000 1.294 203 Y HN -0.125 nan 8.280 nan 0.000 0.480 204 I N 1.770 122.436 120.570 0.160 0.000 2.418 204 I HA 0.297 4.468 4.170 0.001 0.000 0.287 204 I C -0.528 175.661 176.117 0.119 0.000 1.008 204 I CA -0.626 60.714 61.300 0.068 0.000 1.104 204 I CB 2.185 40.175 38.000 -0.017 0.000 1.264 204 I HN 0.735 nan 8.210 nan 0.000 0.438 205 T N 6.325 120.952 114.554 0.122 0.000 2.856 205 T HA 0.285 4.635 4.350 0.001 0.000 0.292 205 T C 1.491 176.156 174.700 -0.059 0.000 0.980 205 T CA -0.318 61.811 62.100 0.049 0.000 1.091 205 T CB 0.891 69.802 68.868 0.072 0.000 0.936 205 T HN 0.430 nan 8.240 nan 0.000 0.503 206 L N 3.406 124.561 121.223 -0.113 0.000 2.450 206 L HA -0.068 4.273 4.340 0.001 0.000 0.225 206 L C 1.647 178.395 176.870 -0.203 0.000 1.145 206 L CA 1.208 55.934 54.840 -0.190 0.000 0.801 206 L CB -0.282 41.650 42.059 -0.213 0.000 0.924 206 L HN 0.618 nan 8.230 nan 0.000 0.447 207 L N -1.549 119.564 121.223 -0.183 0.000 2.728 207 L HA 0.165 4.506 4.340 0.001 0.000 0.238 207 L C 0.050 176.863 176.870 -0.094 0.000 1.143 207 L CA -0.393 54.332 54.840 -0.192 0.000 0.937 207 L CB 0.135 42.030 42.059 -0.272 0.000 1.225 207 L HN 0.036 nan 8.230 nan 0.000 0.507 208 D N 1.519 121.877 120.400 -0.071 0.000 2.414 208 D HA 0.078 4.718 4.640 0.001 0.000 0.242 208 D C -0.145 176.128 176.300 -0.046 0.000 1.129 208 D CA 0.092 54.065 54.000 -0.045 0.000 0.885 208 D CB 1.061 41.834 40.800 -0.045 0.000 1.198 208 D HN 0.156 nan 8.370 nan 0.000 0.437 209 D N -0.189 120.192 120.400 -0.031 0.000 2.354 209 D HA 0.293 4.933 4.640 0.001 0.000 0.247 209 D C 0.855 177.132 176.300 -0.039 0.000 1.138 209 D CA -0.690 53.294 54.000 -0.026 0.000 0.958 209 D CB 0.530 41.321 40.800 -0.014 0.000 1.144 209 D HN 0.203 nan 8.370 nan 0.000 0.458 210 A N 0.642 123.440 122.820 -0.037 0.000 1.917 210 A HA -0.279 4.041 4.320 0.001 0.000 0.219 210 A C 1.986 179.544 177.584 -0.044 0.000 1.182 210 A CA 1.946 53.957 52.037 -0.044 0.000 0.633 210 A CB -0.810 18.168 19.000 -0.038 0.000 0.819 210 A HN 0.653 nan 8.150 nan 0.000 0.448 211 K N -1.023 119.355 120.400 -0.037 0.000 2.057 211 K HA -0.139 4.181 4.320 0.001 0.000 0.207 211 K C 2.074 178.648 176.600 -0.043 0.000 1.049 211 K CA 1.913 58.178 56.287 -0.036 0.000 0.931 211 K CB -0.366 32.117 32.500 -0.028 0.000 0.714 211 K HN 0.523 nan 8.250 nan 0.000 0.440 212 T N 1.877 116.404 114.554 -0.045 0.000 2.701 212 T HA -0.091 4.259 4.350 0.001 0.000 0.263 212 T C 1.972 176.631 174.700 -0.068 0.000 1.040 212 T CA 1.395 63.461 62.100 -0.056 0.000 1.147 212 T CB -0.192 68.644 68.868 -0.054 0.000 0.865 212 T HN 0.180 nan 8.240 nan 0.000 0.426 213 I N 1.000 121.529 120.570 -0.068 0.000 2.194 213 I HA -0.245 3.925 4.170 0.001 0.000 0.246 213 I C 2.773 178.842 176.117 -0.080 0.000 1.093 213 I CA 1.590 62.843 61.300 -0.078 0.000 1.355 213 I CB -0.368 37.582 38.000 -0.082 0.000 1.046 213 I HN 0.360 nan 8.210 nan 0.000 0.413 214 E N 1.021 121.179 120.200 -0.070 0.000 2.051 214 E HA -0.219 4.131 4.350 0.001 0.000 0.192 214 E C 2.228 178.793 176.600 -0.059 0.000 0.991 214 E CA 1.106 57.466 56.400 -0.066 0.000 0.799 214 E CB 0.187 29.854 29.700 -0.054 0.000 0.748 214 E HN 0.327 nan 8.360 nan 0.000 0.449 215 K N 0.748 121.115 120.400 -0.055 0.000 2.002 215 K HA -0.163 4.158 4.320 0.001 0.000 0.209 215 K C 2.170 178.734 176.600 -0.059 0.000 1.048 215 K CA 1.165 57.422 56.287 -0.051 0.000 0.930 215 K CB -0.356 32.114 32.500 -0.049 0.000 0.714 215 K HN 0.073 nan 8.250 nan 0.000 0.438 216 K N 0.708 121.063 120.400 -0.075 0.000 2.160 216 K HA -0.097 4.224 4.320 0.001 0.000 0.206 216 K C 2.157 178.712 176.600 -0.075 0.000 1.047 216 K CA 1.157 57.391 56.287 -0.088 0.000 0.930 216 K CB -0.120 32.313 32.500 -0.113 0.000 0.720 216 K HN 0.164 nan 8.250 nan 0.000 0.450 217 I N 0.659 121.185 120.570 -0.073 0.000 2.584 217 I HA -0.184 3.987 4.170 0.001 0.000 0.255 217 I C 1.880 177.966 176.117 -0.050 0.000 1.145 217 I CA 0.892 62.149 61.300 -0.071 0.000 1.462 217 I CB -0.190 37.752 38.000 -0.095 0.000 1.102 217 I HN 0.137 nan 8.210 nan 0.000 0.433 218 K N 0.863 121.238 120.400 -0.042 0.000 2.148 218 K HA -0.016 4.304 4.320 0.001 0.000 0.204 218 K C 1.145 177.736 176.600 -0.015 0.000 1.050 218 K CA 0.666 56.941 56.287 -0.021 0.000 0.942 218 K CB 0.023 32.511 32.500 -0.019 0.000 0.724 218 K HN 0.297 nan 8.250 nan 0.000 0.446 225 E N 1.490 121.731 120.200 0.068 0.000 2.158 225 E HA 0.087 4.438 4.350 0.001 0.000 0.191 225 E C 1.583 178.129 176.600 -0.088 0.000 0.982 225 E CA 0.947 57.356 56.400 0.016 0.000 0.823 225 E CB -0.095 29.635 29.700 0.050 0.000 0.766 225 E HN 0.619 nan 8.360 nan 0.000 0.468 226 G N 1.590 110.239 108.800 -0.252 0.000 2.168 226 G HA2 -0.295 3.665 3.960 0.001 0.000 0.263 226 G HA3 -0.295 3.665 3.960 0.001 0.000 0.263 226 G C 0.415 175.010 174.900 -0.509 0.000 0.977 226 G CA 0.986 45.641 45.100 -0.741 0.000 0.659 226 G HN 0.426 nan 8.290 nan 0.000 0.533 227 T N -0.727 113.738 114.554 -0.148 0.000 2.797 227 T HA 0.678 5.029 4.350 0.001 0.000 0.279 227 T C 0.205 174.960 174.700 0.092 0.000 0.991 227 T CA -0.915 61.166 62.100 -0.032 0.000 0.979 227 T CB 1.127 69.985 68.868 -0.017 0.000 0.943 227 T HN 0.476 nan 8.240 nan 0.000 0.444 228 I N 5.000 125.579 120.570 0.014 0.000 2.256 228 I HA 0.443 4.614 4.170 0.001 0.000 0.294 228 I C 0.806 176.872 176.117 -0.085 0.000 1.127 228 I CA -0.215 61.021 61.300 -0.107 0.000 1.247 228 I CB -0.008 37.782 38.000 -0.350 0.000 1.460 228 I HN 0.447 nan 8.210 nan 0.000 0.511 229 R N 3.719 124.183 120.500 -0.061 0.000 2.668 229 R HA 0.385 4.725 4.340 0.001 0.000 0.272 229 R C -1.276 175.030 176.300 0.010 0.000 1.019 229 R CA -0.952 55.148 56.100 -0.001 0.000 0.894 229 R CB 2.703 33.014 30.300 0.018 0.000 1.228 229 R HN 0.272 nan 8.270 nan 0.000 0.460 238 I N 3.042 123.463 120.570 -0.250 0.000 2.252 238 I HA -0.078 4.092 4.170 0.001 0.000 0.245 238 I C 2.740 178.714 176.117 -0.239 0.000 1.102 238 I CA 2.150 63.266 61.300 -0.307 0.000 1.385 238 I CB -0.784 36.966 38.000 -0.416 0.000 1.064 238 I HN 0.240 nan 8.210 nan 0.000 0.414 239 S N 0.834 116.337 115.700 -0.328 0.000 2.447 239 S HA -0.160 4.311 4.470 0.001 0.000 0.233 239 S C 1.686 176.139 174.600 -0.245 0.000 1.006 239 S CA 1.182 59.061 58.200 -0.534 0.000 0.957 239 S CB -0.475 61.990 63.200 -1.225 0.000 0.773 239 S HN 0.464 nan 8.310 nan 0.000 0.507 240 N N 1.528 120.146 118.700 -0.137 0.000 2.207 240 N HA 0.013 4.754 4.740 0.001 0.000 0.182 240 N C 1.504 177.053 175.510 0.065 0.000 1.020 240 N CA 0.680 53.721 53.050 -0.015 0.000 0.858 240 N CB -0.494 37.977 38.487 -0.027 0.000 0.991 240 N HN 0.126 nan 8.380 nan 0.000 0.427 241 L N 0.755 122.021 121.223 0.072 0.000 2.127 241 L HA -0.036 4.304 4.340 0.001 0.000 0.211 241 L C 2.078 179.165 176.870 0.361 0.000 1.089 241 L CA 1.173 56.136 54.840 0.204 0.000 0.757 241 L CB -0.967 41.280 42.059 0.313 0.000 0.899 241 L HN 0.310 nan 8.230 nan 0.000 0.434 242 L N -1.166 120.245 121.223 0.313 0.000 2.109 242 L HA -0.180 4.161 4.340 0.001 0.000 0.207 242 L C 2.260 179.324 176.870 0.322 0.000 1.086 242 L CA 0.689 55.752 54.840 0.372 0.000 0.760 242 L CB -0.424 41.796 42.059 0.268 0.000 0.910 242 L HN 0.313 nan 8.230 nan 0.000 0.437 243 N N 0.258 119.123 118.700 0.275 0.000 2.106 243 N HA -0.118 4.622 4.740 0.001 0.000 0.188 243 N C 1.883 177.504 175.510 0.184 0.000 1.029 243 N CA 1.323 54.507 53.050 0.223 0.000 0.848 243 N CB -0.157 38.451 38.487 0.201 0.000 1.007 243 N HN 0.256 nan 8.380 nan 0.000 0.423 244 I N -0.157 120.515 120.570 0.169 0.000 2.163 244 I HA -0.322 3.849 4.170 0.001 0.000 0.243 244 I C 2.101 178.315 176.117 0.162 0.000 1.085 244 I CA 1.175 62.550 61.300 0.126 0.000 1.347 244 I CB -0.389 37.654 38.000 0.072 0.000 1.044 244 I HN 0.103 nan 8.210 nan 0.000 0.408 245 Y N 1.406 121.746 120.300 0.067 0.000 2.089 245 Y HA -0.300 4.251 4.550 0.001 0.000 0.282 245 Y C 3.084 179.034 175.900 0.083 0.000 1.139 245 Y CA 1.497 59.627 58.100 0.050 0.000 1.123 245 Y CB -0.830 37.677 38.460 0.078 0.000 0.980 245 Y HN 0.132 nan 8.280 nan 0.000 0.493 246 S N -0.978 114.923 115.700 0.336 0.000 2.359 246 S HA -0.249 4.221 4.470 0.001 0.000 0.223 246 S C 2.236 176.929 174.600 0.155 0.000 1.039 246 S CA 2.932 61.248 58.200 0.192 0.000 1.042 246 S CB -1.049 62.230 63.200 0.132 0.000 0.915 246 S HN 0.747 nan 8.310 nan 0.000 0.439 247 T N 0.458 115.094 114.554 0.136 0.000 2.777 247 T HA 0.048 4.398 4.350 0.001 0.000 0.266 247 T C 1.963 176.728 174.700 0.108 0.000 1.040 247 T CA 1.349 63.506 62.100 0.096 0.000 1.141 247 T CB -0.666 68.244 68.868 0.071 0.000 0.868 247 T HN 0.411 nan 8.240 nan 0.000 0.444 248 L N 1.635 122.938 121.223 0.133 0.000 2.109 248 L HA 0.005 4.346 4.340 0.001 0.000 0.207 248 L C 3.208 180.148 176.870 0.118 0.000 1.086 248 L CA 1.634 56.547 54.840 0.122 0.000 0.760 248 L CB -0.654 41.449 42.059 0.072 0.000 0.910 248 L HN 0.551 nan 8.230 nan 0.000 0.437 249 S N -1.291 114.510 115.700 0.168 0.000 2.470 249 S HA 0.106 4.576 4.470 0.001 0.000 0.222 249 S C 1.641 176.316 174.600 0.126 0.000 1.024 249 S CA 0.662 58.967 58.200 0.175 0.000 0.931 249 S CB 0.742 64.137 63.200 0.324 0.000 0.791 249 S HN 0.513 nan 8.310 nan 0.000 0.513 250 G N 0.818 109.684 108.800 0.111 0.000 2.241 250 G HA2 -0.241 3.720 3.960 0.001 0.000 0.244 250 G HA3 -0.241 3.720 3.960 0.001 0.000 0.244 250 G C -0.034 174.903 174.900 0.063 0.000 0.998 250 G CA 0.154 45.299 45.100 0.074 0.000 0.621 250 G HN 0.667 nan 8.290 nan 0.000 0.519 251 Q N 1.022 120.866 119.800 0.074 0.000 2.417 251 Q HA 0.530 4.870 4.340 0.001 0.000 0.241 251 Q C 0.821 176.842 176.000 0.035 0.000 1.008 251 Q CA 0.351 56.180 55.803 0.043 0.000 0.901 251 Q CB 1.118 29.872 28.738 0.027 0.000 1.259 251 Q HN 0.688 nan 8.270 nan 0.000 0.489 252 S N 0.285 115.995 115.700 0.016 0.000 2.669 252 S HA 0.260 4.730 4.470 0.001 0.000 0.270 252 S C 0.989 175.594 174.600 0.009 0.000 1.225 252 S CA -0.703 57.502 58.200 0.010 0.000 0.991 252 S CB 0.489 63.688 63.200 -0.001 0.000 0.987 252 S HN 0.645 nan 8.310 nan 0.000 0.552 253 I N 0.799 121.371 120.570 0.004 0.000 2.394 253 I HA -0.092 4.078 4.170 0.001 0.000 0.251 253 I C 2.167 178.298 176.117 0.022 0.000 1.136 253 I CA 1.121 62.434 61.300 0.021 0.000 1.425 253 I CB -0.440 37.556 38.000 -0.006 0.000 1.079 253 I HN 0.638 nan 8.210 nan 0.000 0.425 254 E N 0.710 120.911 120.200 0.002 0.000 2.107 254 E HA -0.204 4.147 4.350 0.001 0.000 0.191 254 E C 1.950 178.557 176.600 0.011 0.000 0.982 254 E CA 0.815 57.219 56.400 0.007 0.000 0.809 254 E CB -0.205 29.492 29.700 -0.005 0.000 0.756 254 E HN 0.376 nan 8.360 nan 0.000 0.459 255 E N -0.073 120.128 120.200 0.003 0.000 2.268 255 E HA -0.103 4.247 4.350 0.001 0.000 0.195 255 E C 1.471 178.066 176.600 -0.007 0.000 0.995 255 E CA 0.490 56.886 56.400 -0.007 0.000 0.836 255 E CB 0.075 29.768 29.700 -0.010 0.000 0.763 255 E HN 0.229 nan 8.360 nan 0.000 0.491 256 L N -0.099 121.136 121.223 0.021 0.000 2.416 256 L HA 0.025 4.366 4.340 0.001 0.000 0.216 256 L C 2.047 179.043 176.870 0.210 0.000 1.098 256 L CA 0.395 55.293 54.840 0.097 0.000 0.840 256 L CB 0.010 42.095 42.059 0.044 0.000 0.981 256 L HN 0.029 nan 8.230 nan 0.000 0.462 257 E N 0.201 120.464 120.200 0.104 0.000 2.112 257 E HA -0.115 4.235 4.350 0.001 0.000 0.190 257 E C 2.233 178.879 176.600 0.077 0.000 0.979 257 E CA 0.677 57.132 56.400 0.091 0.000 0.814 257 E CB 0.171 29.903 29.700 0.053 0.000 0.762 257 E HN 0.358 nan 8.360 nan 0.000 0.460 258 R N 0.464 120.986 120.500 0.037 0.000 2.093 258 R HA -0.055 4.286 4.340 0.001 0.000 0.224 258 R C 2.314 178.596 176.300 -0.030 0.000 1.101 258 R CA 0.705 56.810 56.100 0.008 0.000 0.979 258 R CB -0.061 30.235 30.300 -0.006 0.000 0.877 258 R HN 0.131 nan 8.270 nan 0.000 0.441 259 Q N -0.138 119.618 119.800 -0.074 0.000 2.368 259 Q HA -0.147 4.193 4.340 0.001 0.000 0.210 259 Q C -0.455 175.278 176.000 -0.446 0.000 0.982 259 Q CA 1.248 56.894 55.803 -0.262 0.000 0.884 259 Q CB 0.291 28.826 28.738 -0.338 0.000 0.933 259 Q HN 0.306 nan 8.270 nan 0.000 0.460 260 Y N -0.082 120.231 120.300 0.022 0.000 2.658 260 Y HA 0.216 4.766 4.550 0.001 0.000 0.362 260 Y C 0.307 176.212 175.900 0.009 0.000 1.017 260 Y CA -0.741 57.380 58.100 0.034 0.000 1.134 260 Y CB 0.935 39.428 38.460 0.054 0.000 1.144 260 Y HN 0.008 nan 8.280 nan 0.000 0.655 261 E N 1.123 121.378 120.200 0.092 0.000 2.028 261 E HA -0.021 4.330 4.350 0.001 0.000 0.190 261 E C 1.830 178.462 176.600 0.052 0.000 0.984 261 E CA 1.183 57.615 56.400 0.055 0.000 0.800 261 E CB -0.069 29.644 29.700 0.022 0.000 0.758 261 E HN 0.659 nan 8.360 nan 0.000 0.448 262 G N 0.954 109.787 108.800 0.054 0.000 3.502 262 G HA2 0.047 4.007 3.960 0.001 0.000 0.267 262 G HA3 0.047 4.007 3.960 0.001 0.000 0.267 262 G C 0.339 175.261 174.900 0.037 0.000 1.090 262 G CA -0.261 44.858 45.100 0.033 0.000 0.795 262 G HN -0.134 nan 8.290 nan 0.000 0.535 263 K N 0.320 120.765 120.400 0.075 0.000 2.166 263 K HA 0.680 5.001 4.320 0.001 0.000 0.245 263 K C 0.302 176.910 176.600 0.014 0.000 0.967 263 K CA -0.584 55.767 56.287 0.105 0.000 0.863 263 K CB 1.937 34.613 32.500 0.293 0.000 1.107 263 K HN 0.080 nan 8.250 nan 0.000 0.436 264 G N -0.222 108.570 108.800 -0.012 0.000 2.887 264 G HA2 0.327 4.287 3.960 0.001 0.000 0.277 264 G HA3 0.327 4.287 3.960 0.001 0.000 0.277 264 G C -0.134 174.776 174.900 0.016 0.000 1.346 264 G CA -0.252 44.748 45.100 -0.167 0.000 1.058 264 G HN 0.397 nan 8.290 nan 0.000 0.535 265 Y N 0.407 120.719 120.300 0.020 0.000 2.337 265 Y HA 0.087 4.638 4.550 0.001 0.000 0.293 265 Y C 2.874 178.840 175.900 0.108 0.000 1.123 265 Y CA 0.502 58.642 58.100 0.066 0.000 1.201 265 Y CB -1.067 37.413 38.460 0.034 0.000 1.011 265 Y HN 0.486 nan 8.280 nan 0.000 0.545 266 G N 0.533 109.457 108.800 0.207 0.000 2.476 266 G HA2 -0.246 3.714 3.960 0.001 0.000 0.218 266 G HA3 -0.246 3.714 3.960 0.001 0.000 0.218 266 G C 1.713 176.688 174.900 0.125 0.000 1.164 266 G CA 2.192 47.373 45.100 0.134 0.000 0.768 266 G HN 0.381 nan 8.290 nan 0.000 0.560 267 V N -2.381 117.622 119.914 0.148 0.000 2.719 267 V HA 0.157 4.278 4.120 0.001 0.000 0.252 267 V C 2.342 178.550 176.094 0.190 0.000 1.065 267 V CA 1.404 63.801 62.300 0.161 0.000 1.086 267 V CB -0.705 31.234 31.823 0.194 0.000 0.700 267 V HN 0.194 nan 8.190 nan 0.000 0.467 268 F N 1.747 121.712 119.950 0.025 0.000 2.128 268 F HA 0.065 4.592 4.527 0.001 0.000 0.295 268 F C 2.369 178.177 175.800 0.014 0.000 1.100 268 F CA 1.814 59.763 58.000 -0.086 0.000 1.260 268 F CB -0.233 38.653 39.000 -0.191 0.000 1.009 268 F HN -0.022 nan 8.300 nan 0.000 0.476 269 K N 0.238 120.643 120.400 0.010 0.000 2.097 269 K HA -0.119 4.202 4.320 0.001 0.000 0.206 269 K C 2.284 178.807 176.600 -0.129 0.000 1.049 269 K CA 1.123 57.355 56.287 -0.092 0.000 0.933 269 K CB -0.583 31.932 32.500 0.024 0.000 0.717 269 K HN 0.348 nan 8.250 nan 0.000 0.442 270 A N 2.106 124.897 122.820 -0.049 0.000 1.877 270 A HA -0.215 4.106 4.320 0.001 0.000 0.216 270 A C 1.725 179.261 177.584 -0.081 0.000 1.186 270 A CA 1.933 53.945 52.037 -0.041 0.000 0.620 270 A CB -0.399 18.610 19.000 0.015 0.000 0.822 270 A HN 0.175 nan 8.150 nan 0.000 0.443 271 D N -0.636 119.719 120.400 -0.074 0.000 2.144 271 D HA -0.091 4.549 4.640 0.001 0.000 0.200 271 D C 1.862 177.957 176.300 -0.342 0.000 0.978 271 D CA 1.101 55.050 54.000 -0.083 0.000 0.833 271 D CB -0.339 40.546 40.800 0.141 0.000 0.961 271 D HN 0.326 nan 8.370 nan 0.000 0.470 272 L N 1.167 122.050 121.223 -0.566 0.000 2.046 272 L HA -0.060 4.281 4.340 0.001 0.000 0.208 272 L C 2.086 178.688 176.870 -0.447 0.000 1.077 272 L CA 1.716 56.075 54.840 -0.802 0.000 0.747 272 L CB -0.805 40.785 42.059 -0.780 0.000 0.896 272 L HN -0.045 nan 8.230 nan 0.000 0.432 273 A N -1.429 121.218 122.820 -0.288 0.000 2.019 273 A HA -0.185 4.136 4.320 0.001 0.000 0.219 273 A C 2.125 179.610 177.584 -0.166 0.000 1.164 273 A CA 1.405 53.328 52.037 -0.190 0.000 0.644 273 A CB -0.428 18.493 19.000 -0.132 0.000 0.805 273 A HN 0.577 nan 8.150 nan 0.000 0.449 274 Q N -0.673 119.023 119.800 -0.173 0.000 2.137 274 Q HA -0.056 4.284 4.340 0.001 0.000 0.198 274 Q C 2.360 178.279 176.000 -0.134 0.000 0.960 274 Q CA 1.615 57.343 55.803 -0.125 0.000 0.847 274 Q CB -0.842 27.843 28.738 -0.088 0.000 0.915 274 Q HN 0.697 nan 8.270 nan 0.000 0.448 275 V N -1.434 118.358 119.914 -0.204 0.000 2.809 275 V HA -0.067 4.054 4.120 0.001 0.000 0.256 275 V C 1.891 177.897 176.094 -0.147 0.000 1.080 275 V CA 1.000 63.197 62.300 -0.171 0.000 1.102 275 V CB -0.235 31.447 31.823 -0.234 0.000 0.705 275 V HN 0.065 nan 8.190 nan 0.000 0.475 276 V N 0.103 119.913 119.914 -0.174 0.000 2.446 276 V HA -0.031 4.089 4.120 0.001 0.000 0.244 276 V C 2.437 178.455 176.094 -0.126 0.000 1.039 276 V CA 2.113 64.326 62.300 -0.146 0.000 1.045 276 V CB -0.365 31.368 31.823 -0.150 0.000 0.681 276 V HN 0.463 nan 8.190 nan 0.000 0.459 277 I N -0.004 120.499 120.570 -0.112 0.000 2.226 277 I HA -0.204 3.967 4.170 0.001 0.000 0.245 277 I C 2.540 178.611 176.117 -0.077 0.000 1.100 277 I CA 1.402 62.648 61.300 -0.089 0.000 1.374 277 I CB -0.171 37.784 38.000 -0.075 0.000 1.057 277 I HN 0.238 nan 8.210 nan 0.000 0.413 278 E N -0.013 120.143 120.200 -0.072 0.000 2.204 278 E HA -0.145 4.206 4.350 0.001 0.000 0.194 278 E C 2.218 178.787 176.600 -0.051 0.000 0.989 278 E CA 1.215 57.585 56.400 -0.051 0.000 0.824 278 E CB -0.307 29.370 29.700 -0.039 0.000 0.756 278 E HN 0.354 nan 8.360 nan 0.000 0.477 279 T N 0.213 114.722 114.554 -0.076 0.000 2.896 279 T HA 0.032 4.383 4.350 0.001 0.000 0.263 279 T C 1.697 176.307 174.700 -0.150 0.000 1.050 279 T CA 0.598 62.644 62.100 -0.090 0.000 1.140 279 T CB -0.000 68.807 68.868 -0.101 0.000 0.877 279 T HN 0.109 nan 8.240 nan 0.000 0.457 280 L N 0.170 121.295 121.223 -0.164 0.000 2.341 280 L HA 0.135 4.476 4.340 0.001 0.000 0.214 280 L C 2.807 179.619 176.870 -0.098 0.000 1.115 280 L CA 0.476 55.210 54.840 -0.176 0.000 0.820 280 L CB -0.456 41.500 42.059 -0.171 0.000 0.944 280 L HN 0.138 nan 8.230 nan 0.000 0.452 281 R N 0.887 121.349 120.500 -0.063 0.000 2.122 281 R HA -0.188 4.153 4.340 0.001 0.000 0.236 281 R C -0.279 176.021 176.300 -0.000 0.000 1.129 281 R CA 2.412 58.496 56.100 -0.026 0.000 0.925 281 R CB -1.383 28.904 30.300 -0.021 0.000 0.850 281 R HN 0.268 nan 8.270 nan 0.000 0.431 282 P HA -0.144 nan 4.420 nan 0.000 0.217 282 P C 1.502 178.833 177.300 0.050 0.000 1.150 282 P CA 1.470 64.591 63.100 0.034 0.000 0.832 282 P CB -0.207 31.515 31.700 0.036 0.000 0.787 283 I N -0.182 120.397 120.570 0.015 0.000 2.226 283 I HA -0.245 3.926 4.170 0.001 0.000 0.245 283 I C 2.711 178.859 176.117 0.051 0.000 1.100 283 I CA 1.543 62.855 61.300 0.019 0.000 1.374 283 I CB -0.692 37.258 38.000 -0.083 0.000 1.057 283 I HN -0.019 nan 8.210 nan 0.000 0.413 284 Q N 0.134 119.950 119.800 0.028 0.000 2.172 284 Q HA -0.189 4.152 4.340 0.001 0.000 0.200 284 Q C 2.035 178.163 176.000 0.213 0.000 0.964 284 Q CA 0.991 56.843 55.803 0.081 0.000 0.855 284 Q CB -0.040 28.744 28.738 0.076 0.000 0.918 284 Q HN 0.494 nan 8.270 nan 0.000 0.444 285 E N 1.057 121.333 120.200 0.127 0.000 2.017 285 E HA -0.185 4.166 4.350 0.001 0.000 0.193 285 E C 1.997 178.599 176.600 0.003 0.000 0.997 285 E CA 1.030 57.463 56.400 0.054 0.000 0.804 285 E CB 0.149 29.875 29.700 0.044 0.000 0.757 285 E HN 0.214 nan 8.360 nan 0.000 0.448 286 R N -0.630 119.945 120.500 0.126 0.000 2.120 286 R HA -0.168 4.173 4.340 0.001 0.000 0.234 286 R C 2.349 178.819 176.300 0.283 0.000 1.123 286 R CA 1.311 57.534 56.100 0.206 0.000 0.975 286 R CB -0.415 30.042 30.300 0.261 0.000 0.866 286 R HN 0.335 nan 8.270 nan 0.000 0.446 287 Y N 1.024 121.390 120.300 0.111 0.000 2.181 287 Y HA -0.260 4.291 4.550 0.001 0.000 0.288 287 Y C 1.868 177.762 175.900 -0.011 0.000 1.146 287 Y CA 1.792 59.927 58.100 0.058 0.000 1.164 287 Y CB -0.319 38.056 38.460 -0.141 0.000 0.982 287 Y HN 0.105 nan 8.280 nan 0.000 0.515 288 H N -1.728 117.307 119.070 -0.059 0.000 2.389 288 H HA -0.098 4.459 4.556 0.001 0.000 0.299 288 H C 1.934 177.164 175.328 -0.163 0.000 1.081 288 H CA 2.030 57.959 56.048 -0.198 0.000 1.345 288 H CB -0.310 29.369 29.762 -0.139 0.000 1.393 288 H HN 0.545 nan 8.280 nan 0.000 0.520 289 H N -1.375 117.706 119.070 0.018 0.000 2.387 289 H HA -0.124 4.432 4.556 0.001 0.000 0.299 289 H C 0.467 175.687 175.328 -0.181 0.000 1.090 289 H CA 0.246 56.224 56.048 -0.117 0.000 1.332 289 H CB 0.072 29.708 29.762 -0.210 0.000 1.386 289 H HN 0.309 nan 8.280 nan 0.000 0.516 293 S N 0.505 116.224 115.700 0.032 0.000 2.614 293 S HA 0.178 4.649 4.470 0.001 0.000 0.265 293 S C 0.719 175.357 174.600 0.062 0.000 1.303 293 S CA -0.045 58.166 58.200 0.017 0.000 1.000 293 S CB 1.456 64.630 63.200 -0.045 0.000 0.935 293 S HN 0.287 nan 8.310 nan 0.000 0.551 294 E N 0.599 120.829 120.200 0.050 0.000 2.431 294 E HA 0.027 4.378 4.350 0.001 0.000 0.200 294 E C 1.300 177.962 176.600 0.105 0.000 0.995 294 E CA 0.148 56.588 56.400 0.068 0.000 0.915 294 E CB 0.051 29.775 29.700 0.040 0.000 0.930 294 E HN 0.805 nan 8.360 nan 0.000 0.496 295 E N 1.314 121.585 120.200 0.119 0.000 2.331 295 E HA -0.195 4.155 4.350 0.001 0.000 0.199 295 E C 1.736 178.535 176.600 0.332 0.000 1.008 295 E CA 0.400 56.912 56.400 0.186 0.000 0.843 295 E CB -0.082 29.704 29.700 0.143 0.000 0.761 295 E HN 0.155 nan 8.360 nan 0.000 0.507 296 L N 0.820 122.259 121.223 0.360 0.000 1.994 296 L HA -0.185 4.155 4.340 0.001 0.000 0.208 296 L C 1.593 178.528 176.870 0.109 0.000 1.071 296 L CA 2.228 57.233 54.840 0.275 0.000 0.745 296 L CB -0.646 41.558 42.059 0.241 0.000 0.892 296 L HN 0.157 nan 8.230 nan 0.000 0.431 297 D N -0.833 119.623 120.400 0.093 0.000 2.144 297 D HA -0.207 4.434 4.640 0.001 0.000 0.199 297 D C 2.261 178.597 176.300 0.059 0.000 0.984 297 D CA 1.181 55.215 54.000 0.057 0.000 0.834 297 D CB 0.046 40.876 40.800 0.049 0.000 0.955 297 D HN 0.333 nan 8.370 nan 0.000 0.465 298 R N 0.267 120.815 120.500 0.079 0.000 2.115 298 R HA -0.044 4.296 4.340 0.001 0.000 0.226 298 R C 2.406 178.748 176.300 0.070 0.000 1.100 298 R CA 0.300 56.444 56.100 0.073 0.000 0.980 298 R CB -0.030 30.317 30.300 0.079 0.000 0.875 298 R HN 0.004 nan 8.270 nan 0.000 0.445 299 V N 0.744 120.705 119.914 0.078 0.000 2.515 299 V HA -0.178 3.942 4.120 0.001 0.000 0.250 299 V C 1.985 178.093 176.094 0.024 0.000 1.058 299 V CA 1.463 63.788 62.300 0.042 0.000 1.064 299 V CB -0.236 31.576 31.823 -0.018 0.000 0.675 299 V HN 0.319 nan 8.190 nan 0.000 0.461 300 L N -0.642 120.596 121.223 0.024 0.000 2.270 300 L HA -0.041 4.299 4.340 0.001 0.000 0.210 300 L C 2.137 179.047 176.870 0.066 0.000 1.104 300 L CA 0.856 55.720 54.840 0.040 0.000 0.804 300 L CB -0.436 41.634 42.059 0.018 0.000 0.937 300 L HN 0.311 nan 8.230 nan 0.000 0.450 301 D N -0.061 120.372 120.400 0.054 0.000 2.123 301 D HA -0.142 4.499 4.640 0.001 0.000 0.200 301 D C 2.126 178.457 176.300 0.050 0.000 0.976 301 D CA 0.914 54.945 54.000 0.053 0.000 0.831 301 D CB 0.130 40.957 40.800 0.044 0.000 0.974 301 D HN 0.199 nan 8.370 nan 0.000 0.469 302 E N 0.328 120.555 120.200 0.046 0.000 2.152 302 E HA -0.050 4.301 4.350 0.001 0.000 0.192 302 E C 2.069 178.688 176.600 0.032 0.000 0.983 302 E CA 0.592 57.013 56.400 0.035 0.000 0.818 302 E CB -0.105 29.614 29.700 0.032 0.000 0.758 302 E HN 0.269 nan 8.360 nan 0.000 0.467 303 G N 1.445 110.278 108.800 0.056 0.000 2.433 303 G HA2 -0.245 3.715 3.960 0.001 0.000 0.216 303 G HA3 -0.245 3.715 3.960 0.001 0.000 0.216 303 G C 1.745 176.667 174.900 0.037 0.000 1.186 303 G CA 1.243 46.390 45.100 0.080 0.000 0.779 303 G HN 0.366 nan 8.290 nan 0.000 0.543 304 A N 0.460 123.342 122.820 0.104 0.000 1.940 304 A HA -0.044 4.276 4.320 0.001 0.000 0.219 304 A C 2.152 179.746 177.584 0.017 0.000 1.176 304 A CA 2.061 54.149 52.037 0.085 0.000 0.631 304 A CB -0.443 18.633 19.000 0.127 0.000 0.814 304 A HN 0.473 nan 8.150 nan 0.000 0.446 305 E N -0.330 119.883 120.200 0.023 0.000 2.051 305 E HA -0.186 4.164 4.350 0.001 0.000 0.192 305 E C 2.095 178.697 176.600 0.004 0.000 0.991 305 E CA 1.347 57.757 56.400 0.017 0.000 0.799 305 E CB -0.084 29.629 29.700 0.020 0.000 0.748 305 E HN 0.573 nan 8.360 nan 0.000 0.449 306 K N 0.016 120.410 120.400 -0.010 0.000 2.026 306 K HA -0.127 4.194 4.320 0.001 0.000 0.208 306 K C 2.160 178.766 176.600 0.009 0.000 1.048 306 K CA 0.996 57.279 56.287 -0.006 0.000 0.929 306 K CB -0.136 32.349 32.500 -0.026 0.000 0.713 306 K HN 0.055 nan 8.250 nan 0.000 0.439 307 A N 1.816 124.579 122.820 -0.095 0.000 1.858 307 A HA -0.238 4.082 4.320 0.001 0.000 0.216 307 A C 1.876 179.497 177.584 0.061 0.000 1.190 307 A CA 1.962 53.926 52.037 -0.121 0.000 0.617 307 A CB -0.929 17.554 19.000 -0.862 0.000 0.827 307 A HN 0.355 nan 8.150 nan 0.000 0.443 308 N N -0.946 117.763 118.700 0.015 0.000 2.060 308 N HA -0.248 4.493 4.740 0.001 0.000 0.195 308 N C 2.068 177.591 175.510 0.021 0.000 1.028 308 N CA 1.778 54.851 53.050 0.039 0.000 0.861 308 N CB -0.207 38.302 38.487 0.036 0.000 1.029 308 N HN 0.543 nan 8.380 nan 0.000 0.428 309 R N 0.659 121.173 120.500 0.023 0.000 2.091 309 R HA -0.139 4.202 4.340 0.001 0.000 0.238 309 R C 1.737 178.040 176.300 0.006 0.000 1.136 309 R CA 1.438 57.547 56.100 0.014 0.000 0.959 309 R CB -0.354 29.958 30.300 0.020 0.000 0.856 309 R HN 0.111 nan 8.270 nan 0.000 0.437 310 V N 0.948 120.887 119.914 0.041 0.000 2.255 310 V HA -0.140 3.981 4.120 0.001 0.000 0.243 310 V C 2.581 178.599 176.094 -0.126 0.000 1.038 310 V CA 1.788 64.099 62.300 0.018 0.000 1.008 310 V CB -0.768 31.160 31.823 0.174 0.000 0.645 310 V HN 0.553 nan 8.190 nan 0.000 0.449 311 A N -0.745 121.969 122.820 -0.176 0.000 1.908 311 A HA -0.251 4.070 4.320 0.001 0.000 0.218 311 A C 2.501 179.954 177.584 -0.218 0.000 1.181 311 A CA 2.415 54.232 52.037 -0.368 0.000 0.627 311 A CB -0.861 17.950 19.000 -0.315 0.000 0.818 311 A HN 0.455 nan 8.150 nan 0.000 0.445 312 S N -0.742 114.891 115.700 -0.110 0.000 2.399 312 S HA -0.070 4.401 4.470 0.001 0.000 0.231 312 S C 1.202 175.748 174.600 -0.091 0.000 1.022 312 S CA 1.089 59.243 58.200 -0.078 0.000 0.983 312 S CB -0.280 62.899 63.200 -0.036 0.000 0.803 312 S HN 0.686 nan 8.310 nan 0.000 0.480 316 R N 1.058 121.505 120.500 -0.088 0.000 2.127 316 R HA -0.087 4.254 4.340 0.001 0.000 0.238 316 R C 1.183 177.438 176.300 -0.074 0.000 1.134 316 R CA 1.348 57.407 56.100 -0.067 0.000 0.975 316 R CB 0.014 30.278 30.300 -0.060 0.000 0.865 316 R HN 0.417 nan 8.270 nan 0.000 0.447 320 Q N 2.389 122.154 119.800 -0.059 0.000 2.170 320 Q HA 0.016 4.357 4.340 0.001 0.000 0.203 320 Q C 0.887 176.843 176.000 -0.073 0.000 0.976 320 Q CA 1.474 57.246 55.803 -0.053 0.000 0.858 320 Q CB 0.063 28.776 28.738 -0.042 0.000 0.907 320 Q HN 0.210 nan 8.270 nan 0.000 0.433 324 L N 1.330 122.545 121.223 -0.014 0.000 2.349 324 L HA 0.537 4.878 4.340 0.001 0.000 0.275 324 L C 1.644 178.516 176.870 0.003 0.000 1.115 324 L CA 0.742 55.586 54.840 0.007 0.000 0.820 324 L CB 1.001 43.071 42.059 0.018 0.000 1.135 324 L HN 0.475 nan 8.230 nan 0.000 0.445 325 G N 4.022 112.828 108.800 0.009 0.000 2.622 325 G HA2 -0.288 3.673 3.960 0.001 0.000 0.307 325 G HA3 -0.288 3.673 3.960 0.001 0.000 0.307 325 G C 0.020 174.920 174.900 -0.000 0.000 1.226 325 G CA 0.405 45.508 45.100 0.004 0.000 0.997 325 G HN 0.715 nan 8.290 nan 0.000 0.551 326 R N 0.000 120.498 120.500 -0.004 0.000 2.786 326 R HA 0.000 4.341 4.340 0.001 0.000 0.208 326 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 326 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535