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_L 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 0.000 176.756 176.600 0.260 0.000 0.988 2 K CA 0.000 56.415 56.287 0.213 0.000 0.838 2 K CB 0.000 32.712 32.500 0.353 0.000 1.064 3 T N 2.367 117.039 114.554 0.197 0.000 2.824 3 T HA 0.700 5.050 4.350 0.001 0.000 0.280 3 T C -0.074 174.698 174.700 0.119 0.000 0.995 3 T CA -0.577 61.637 62.100 0.190 0.000 1.009 3 T CB 0.462 69.465 68.868 0.224 0.000 0.955 3 T HN 0.281 nan 8.240 nan 0.000 0.452 4 I N 3.146 123.744 120.570 0.046 0.000 2.433 4 I HA 0.481 4.652 4.170 0.001 0.000 0.292 4 I C -1.073 175.010 176.117 -0.057 0.000 1.001 4 I CA -0.870 60.373 61.300 -0.095 0.000 1.119 4 I CB 1.714 39.502 38.000 -0.353 0.000 1.289 4 I HN 0.526 nan 8.210 nan 0.000 0.438 5 F N 4.940 124.808 119.950 -0.137 0.000 2.467 5 F HA 0.483 5.010 4.527 0.001 0.000 0.336 5 F C -0.126 175.587 175.800 -0.144 0.000 1.123 5 F CA -0.301 57.626 58.000 -0.122 0.000 0.964 5 F CB 1.720 40.694 39.000 -0.045 0.000 1.136 5 F HN 0.325 nan 8.300 nan 0.000 0.447 6 S N 3.907 119.255 115.700 -0.585 0.000 2.596 6 S HA 0.658 5.129 4.470 0.001 0.000 0.318 6 S C -0.251 174.181 174.600 -0.279 0.000 1.097 6 S CA -0.468 57.589 58.200 -0.238 0.000 1.080 6 S CB 0.716 63.846 63.200 -0.117 0.000 0.991 6 S HN 0.997 nan 8.310 nan 0.000 0.471 7 G N 4.897 113.723 108.800 0.042 0.000 2.404 7 G HA2 0.590 4.551 3.960 0.001 0.000 0.316 7 G HA3 0.590 4.551 3.960 0.001 0.000 0.316 7 G C -0.660 174.230 174.900 -0.017 0.000 1.074 7 G CA -0.409 44.736 45.100 0.074 0.000 0.989 7 G HN 0.709 nan 8.290 nan 0.000 0.430 8 I N 1.852 122.365 120.570 -0.096 0.000 2.406 8 I HA 0.280 4.451 4.170 0.001 0.000 0.290 8 I C 0.356 176.400 176.117 -0.123 0.000 0.999 8 I CA -0.661 60.578 61.300 -0.103 0.000 1.124 8 I CB 2.041 39.935 38.000 -0.175 0.000 1.289 8 I HN 0.347 nan 8.210 nan 0.000 0.441 16 I N -0.653 119.937 120.570 0.032 0.000 3.444 16 I HA 0.380 4.551 4.170 0.001 0.000 0.287 16 I C 1.949 178.113 176.117 0.078 0.000 1.302 16 I CA 0.721 62.057 61.300 0.061 0.000 1.368 16 I CB -0.695 37.327 38.000 0.037 0.000 1.048 16 I HN 0.750 nan 8.210 nan 0.000 0.487 17 G N 1.311 110.139 108.800 0.046 0.000 2.494 17 G HA2 -0.096 3.864 3.960 0.001 0.000 0.216 17 G HA3 -0.096 3.864 3.960 0.001 0.000 0.216 17 G C 1.403 176.305 174.900 0.003 0.000 1.140 17 G CA 0.105 45.220 45.100 0.025 0.000 0.801 17 G HN 0.336 nan 8.290 nan 0.000 0.536 18 N N -0.239 118.465 118.700 0.007 0.000 2.244 18 N HA -0.093 4.648 4.740 0.001 0.000 0.183 18 N C 1.724 177.215 175.510 -0.031 0.000 1.016 18 N CA 0.849 53.891 53.050 -0.013 0.000 0.866 18 N CB -0.171 38.318 38.487 0.003 0.000 0.980 18 N HN 0.469 nan 8.380 nan 0.000 0.430 19 Y N 1.844 122.073 120.300 -0.118 0.000 2.365 19 Y HA 0.151 4.702 4.550 0.001 0.000 0.293 19 Y C 2.146 177.964 175.900 -0.136 0.000 1.119 19 Y CA 0.656 58.667 58.100 -0.148 0.000 1.203 19 Y CB -0.106 38.280 38.460 -0.125 0.000 1.026 19 Y HN -0.090 nan 8.280 nan 0.000 0.549 20 I N -0.354 120.142 120.570 -0.122 0.000 2.394 20 I HA -0.151 4.020 4.170 0.001 0.000 0.251 20 I C 2.436 178.430 176.117 -0.205 0.000 1.136 20 I CA 1.260 62.453 61.300 -0.177 0.000 1.425 20 I CB -1.292 36.679 38.000 -0.047 0.000 1.079 20 I HN 0.346 nan 8.210 nan 0.000 0.425 21 G N 0.733 109.429 108.800 -0.173 0.000 2.496 21 G HA2 0.025 3.986 3.960 0.001 0.000 0.214 21 G HA3 0.025 3.986 3.960 0.001 0.000 0.214 21 G C 1.592 176.334 174.900 -0.263 0.000 1.234 21 G CA 1.063 46.066 45.100 -0.161 0.000 0.807 21 G HN 0.491 nan 8.290 nan 0.000 0.543 22 A N -1.604 120.988 122.820 -0.380 0.000 2.140 22 A HA 0.513 4.834 4.320 0.001 0.000 0.199 22 A C 1.903 178.730 177.584 -1.262 0.000 1.416 22 A CA 0.503 52.122 52.037 -0.696 0.000 1.018 22 A CB -0.080 18.664 19.000 -0.428 0.000 1.117 22 A HN 0.300 nan 8.150 nan 0.000 0.480 23 L N 0.897 121.692 121.223 -0.713 0.000 2.095 23 L HA 0.083 4.424 4.340 0.001 0.000 0.204 23 L C 2.381 178.965 176.870 -0.476 0.000 1.080 23 L CA 2.486 56.989 54.840 -0.562 0.000 0.759 23 L CB -0.525 41.304 42.059 -0.384 0.000 0.914 23 L HN 0.514 nan 8.230 nan 0.000 0.439 24 R N -0.103 120.050 120.500 -0.578 0.000 2.093 24 R HA -0.108 4.232 4.340 0.001 0.000 0.224 24 R C 1.961 178.084 176.300 -0.295 0.000 1.101 24 R CA 1.536 57.294 56.100 -0.570 0.000 0.979 24 R CB -1.014 28.576 30.300 -1.183 0.000 0.877 24 R HN 0.625 nan 8.270 nan 0.000 0.441 25 Q N 0.051 119.672 119.800 -0.298 0.000 2.364 25 Q HA -0.129 4.212 4.340 0.001 0.000 0.207 25 Q C 1.519 177.588 176.000 0.115 0.000 0.970 25 Q CA 1.156 56.895 55.803 -0.107 0.000 0.888 25 Q CB -0.414 28.246 28.738 -0.129 0.000 0.951 25 Q HN 0.534 nan 8.270 nan 0.000 0.469 26 F N 0.648 120.578 119.950 -0.033 0.000 2.407 26 F HA -0.069 4.459 4.527 0.001 0.000 0.299 26 F C 2.020 177.832 175.800 0.020 0.000 1.097 26 F CA -0.025 58.004 58.000 0.049 0.000 1.422 26 F CB 0.408 39.475 39.000 0.111 0.000 1.067 26 F HN -0.062 nan 8.300 nan 0.000 0.539 27 V N -0.363 119.638 119.914 0.146 0.000 3.078 27 V HA -0.208 3.912 4.120 0.001 0.000 0.265 27 V C 1.650 177.837 176.094 0.155 0.000 1.122 27 V CA 1.565 63.918 62.300 0.089 0.000 1.141 27 V CB -0.290 31.565 31.823 0.053 0.000 0.735 27 V HN 0.196 nan 8.190 nan 0.000 0.498 28 E N -0.615 119.699 120.200 0.190 0.000 2.306 28 E HA 0.172 4.523 4.350 0.001 0.000 0.201 28 E C 1.935 178.711 176.600 0.294 0.000 0.874 28 E CA 0.195 56.760 56.400 0.276 0.000 0.972 28 E CB -0.022 29.785 29.700 0.179 0.000 0.957 28 E HN 0.363 nan 8.360 nan 0.000 0.492 29 L N 1.642 123.026 121.223 0.268 0.000 2.265 29 L HA -0.184 4.157 4.340 0.001 0.000 0.215 29 L C 2.150 179.191 176.870 0.285 0.000 1.117 29 L CA 1.449 56.494 54.840 0.342 0.000 0.782 29 L CB -0.522 41.754 42.059 0.362 0.000 0.914 29 L HN 0.336 nan 8.230 nan 0.000 0.441 30 Q N -1.496 118.371 119.800 0.111 0.000 2.488 30 Q HA -0.154 4.187 4.340 0.001 0.000 0.211 30 Q C 1.472 177.382 176.000 -0.150 0.000 0.967 30 Q CA 0.968 56.750 55.803 -0.035 0.000 0.926 30 Q CB -0.137 28.545 28.738 -0.094 0.000 0.992 30 Q HN 0.566 nan 8.270 nan 0.000 0.506 31 H N 1.056 120.184 119.070 0.097 0.000 2.547 31 H HA 0.042 4.599 4.556 0.001 0.000 0.272 31 H C 1.241 176.574 175.328 0.008 0.000 0.971 31 H CA 1.385 57.462 56.048 0.048 0.000 1.245 31 H CB 0.509 30.296 29.762 0.042 0.000 1.440 31 H HN 0.689 nan 8.280 nan 0.000 0.540 32 E N -0.691 119.562 120.200 0.088 0.000 2.538 32 E HA 0.061 4.412 4.350 0.001 0.000 0.207 32 E C -0.664 175.731 176.600 -0.342 0.000 1.002 32 E CA -0.189 56.139 56.400 -0.121 0.000 0.952 32 E CB 0.493 30.082 29.700 -0.186 0.000 1.031 32 E HN 0.235 nan 8.360 nan 0.000 0.476 33 Y N 0.463 120.771 120.300 0.013 0.000 2.581 33 Y HA 0.285 4.836 4.550 0.002 0.000 0.345 33 Y C -0.418 175.450 175.900 -0.052 0.000 1.036 33 Y CA -1.193 56.898 58.100 -0.015 0.000 1.042 33 Y CB 1.906 40.347 38.460 -0.033 0.000 1.289 33 Y HN -0.083 nan 8.280 nan 0.000 0.471 34 N N 1.824 120.612 118.700 0.146 0.000 2.469 34 N HA 0.332 5.073 4.740 0.001 0.000 0.239 34 N C -1.598 173.874 175.510 -0.062 0.000 1.053 34 N CA -0.211 52.851 53.050 0.020 0.000 0.937 34 N CB 0.281 38.815 38.487 0.079 0.000 1.163 34 N HN 0.465 nan 8.380 nan 0.000 0.509 35 C N 3.668 122.824 119.300 -0.240 0.000 2.319 35 C HA 0.399 4.860 4.460 0.001 0.000 0.335 35 C C -0.567 173.976 174.990 -0.744 0.000 1.274 35 C CA -0.578 58.159 59.018 -0.468 0.000 1.806 35 C CB -0.690 26.753 27.740 -0.496 0.000 2.329 35 C HN 0.604 nan 8.230 nan 0.000 0.524 36 Y N 1.385 121.245 120.300 -0.733 0.000 2.335 36 Y HA 0.540 5.091 4.550 0.001 0.000 0.338 36 Y C -0.198 175.023 175.900 -1.131 0.000 0.977 36 Y CA -0.463 57.217 58.100 -0.700 0.000 1.114 36 Y CB 0.842 38.948 38.460 -0.590 0.000 1.182 36 Y HN 0.582 nan 8.280 nan 0.000 0.463 37 F N 2.876 122.654 119.950 -0.287 0.000 2.366 37 F HA 0.383 4.911 4.527 0.001 0.000 0.366 37 F C -0.262 175.178 175.800 -0.600 0.000 1.096 37 F CA -0.777 56.983 58.000 -0.400 0.000 1.060 37 F CB 0.945 39.805 39.000 -0.235 0.000 1.282 37 F HN 0.387 nan 8.300 nan 0.000 0.450 38 C N 6.480 125.367 119.300 -0.690 0.000 2.281 38 C HA 0.591 5.052 4.460 0.001 0.000 0.325 38 C C 0.346 175.023 174.990 -0.522 0.000 1.282 38 C CA -0.854 57.630 59.018 -0.890 0.000 1.640 38 C CB -0.814 26.507 27.740 -0.699 0.000 2.288 38 C HN 0.708 nan 8.230 nan 0.000 0.507 39 I N 7.517 127.779 120.570 -0.514 0.000 2.329 39 I HA 0.097 4.268 4.170 0.001 0.000 0.295 39 I C 0.765 176.735 176.117 -0.245 0.000 1.109 39 I CA -0.015 61.088 61.300 -0.329 0.000 1.297 39 I CB 0.681 38.508 38.000 -0.289 0.000 1.433 39 I HN 0.620 nan 8.210 nan 0.000 0.509 40 V N 3.129 122.957 119.914 -0.143 0.000 2.055 40 V HA 0.061 4.181 4.120 0.001 0.000 0.248 40 V C 1.112 177.192 176.094 -0.025 0.000 1.476 40 V CA -0.417 61.867 62.300 -0.027 0.000 1.417 40 V CB -0.544 31.380 31.823 0.168 0.000 1.465 40 V HN 0.778 nan 8.190 nan 0.000 0.502 41 D N 1.908 122.261 120.400 -0.079 0.000 2.310 41 D HA -0.209 4.431 4.640 0.001 0.000 0.212 41 D C 1.605 177.868 176.300 -0.061 0.000 0.965 41 D CA 1.111 55.069 54.000 -0.070 0.000 0.879 41 D CB 0.074 40.825 40.800 -0.081 0.000 0.921 41 D HN 0.670 nan 8.370 nan 0.000 0.510 42 Q N -0.800 118.952 119.800 -0.080 0.000 2.269 42 Q HA -0.011 4.329 4.340 0.001 0.000 0.201 42 Q C 1.556 177.487 176.000 -0.116 0.000 0.946 42 Q CA 0.625 56.361 55.803 -0.112 0.000 0.877 42 Q CB -0.091 28.554 28.738 -0.154 0.000 0.963 42 Q HN 0.536 nan 8.270 nan 0.000 0.472 43 H N -0.085 118.967 119.070 -0.030 0.000 2.470 43 H HA 0.070 4.627 4.556 0.001 0.000 0.289 43 H C 1.969 177.253 175.328 -0.074 0.000 1.033 43 H CA 0.845 56.872 56.048 -0.036 0.000 1.331 43 H CB 0.250 29.986 29.762 -0.044 0.000 1.414 43 H HN 0.271 nan 8.280 nan 0.000 0.545 44 A N 1.097 123.942 122.820 0.042 0.000 2.019 44 A HA -0.110 4.211 4.320 0.001 0.000 0.219 44 A C 1.992 179.561 177.584 -0.025 0.000 1.164 44 A CA 1.309 53.340 52.037 -0.010 0.000 0.644 44 A CB -0.792 18.191 19.000 -0.028 0.000 0.805 44 A HN 0.569 nan 8.150 nan 0.000 0.449 45 I N -1.898 118.652 120.570 -0.033 0.000 3.735 45 I HA 0.029 4.200 4.170 0.001 0.000 0.310 45 I C 1.609 177.711 176.117 -0.025 0.000 1.270 45 I CA 1.040 62.310 61.300 -0.050 0.000 1.207 45 I CB -0.671 37.286 38.000 -0.072 0.000 1.013 45 I HN 0.170 nan 8.210 nan 0.000 0.452 46 T N -0.732 113.819 114.554 -0.004 0.000 3.072 46 T HA 0.126 4.477 4.350 0.001 0.000 0.266 46 T C 0.779 175.494 174.700 0.024 0.000 1.127 46 T CA 0.506 62.616 62.100 0.017 0.000 1.107 46 T CB -0.721 68.149 68.868 0.004 0.000 0.910 46 T HN 0.377 nan 8.240 nan 0.000 0.513 47 V N -4.375 115.551 119.914 0.021 0.000 3.126 47 V HA 0.570 4.690 4.120 0.001 0.000 0.314 47 V C -0.434 175.720 176.094 0.100 0.000 1.138 47 V CA -2.236 60.107 62.300 0.073 0.000 1.034 47 V CB 1.511 33.370 31.823 0.060 0.000 1.075 47 V HN 0.386 nan 8.190 nan 0.000 0.442 48 W N 2.189 123.485 121.300 -0.007 0.000 2.295 48 W HA 0.298 4.959 4.660 0.002 0.000 0.335 48 W C -0.765 175.751 176.519 -0.005 0.000 1.351 48 W CA 0.645 57.988 57.345 -0.003 0.000 1.273 48 W CB 0.900 30.360 29.460 -0.000 0.000 1.214 48 W HN 0.713 nan 8.180 nan 0.000 0.563 49 Q N 3.871 123.509 119.800 -0.270 0.000 2.372 49 Q HA 0.098 4.439 4.340 0.001 0.000 0.273 49 Q C -1.150 174.746 176.000 -0.174 0.000 1.078 49 Q CA -0.725 55.010 55.803 -0.113 0.000 0.806 49 Q CB 2.161 30.826 28.738 -0.122 0.000 1.332 49 Q HN 0.467 nan 8.270 nan 0.000 0.435 50 D N 2.655 123.069 120.400 0.023 0.000 2.316 50 D HA 0.237 4.878 4.640 0.001 0.000 0.245 50 D C -1.674 174.634 176.300 0.013 0.000 1.171 50 D CA -1.824 52.210 54.000 0.057 0.000 0.856 50 D CB 1.389 42.275 40.800 0.142 0.000 1.090 50 D HN 0.051 nan 8.370 nan 0.000 0.476 51 P HA -0.236 nan 4.420 nan 0.000 0.217 51 P C 1.180 178.503 177.300 0.038 0.000 1.158 51 P CA 1.254 64.347 63.100 -0.011 0.000 0.887 51 P CB -0.058 31.636 31.700 -0.010 0.000 0.792 52 H N -0.143 118.921 119.070 -0.010 0.000 2.387 52 H HA -0.102 4.454 4.556 0.001 0.000 0.299 52 H C 1.661 176.992 175.328 0.004 0.000 1.090 52 H CA 1.490 57.538 56.048 0.001 0.000 1.332 52 H CB 0.187 29.956 29.762 0.011 0.000 1.386 52 H HN 0.220 nan 8.280 nan 0.000 0.516 53 E N -0.075 120.120 120.200 -0.009 0.000 2.112 53 E HA -0.099 4.251 4.350 0.001 0.000 0.190 53 E C 2.262 178.820 176.600 -0.070 0.000 0.979 53 E CA 0.288 56.658 56.400 -0.051 0.000 0.814 53 E CB 0.143 29.860 29.700 0.028 0.000 0.762 53 E HN 0.205 nan 8.360 nan 0.000 0.460 54 L N 1.349 122.540 121.223 -0.053 0.000 1.994 54 L HA -0.173 4.168 4.340 0.001 0.000 0.208 54 L C 2.308 179.131 176.870 -0.079 0.000 1.071 54 L CA 1.781 56.585 54.840 -0.060 0.000 0.745 54 L CB -0.375 41.649 42.059 -0.058 0.000 0.892 54 L HN -0.112 nan 8.230 nan 0.000 0.431 55 R N -0.633 119.812 120.500 -0.092 0.000 2.103 55 R HA -0.210 4.130 4.340 0.001 0.000 0.242 55 R C 2.434 178.662 176.300 -0.120 0.000 1.142 55 R CA 1.866 57.906 56.100 -0.100 0.000 0.960 55 R CB -0.567 29.670 30.300 -0.105 0.000 0.858 55 R HN 0.593 nan 8.270 nan 0.000 0.439 56 Q N -0.216 119.482 119.800 -0.171 0.000 2.083 56 Q HA -0.100 4.240 4.340 0.001 0.000 0.198 56 Q C 1.157 177.111 176.000 -0.077 0.000 0.969 56 Q CA 1.485 57.196 55.803 -0.153 0.000 0.838 56 Q CB -0.038 28.566 28.738 -0.223 0.000 0.900 56 Q HN 0.352 nan 8.270 nan 0.000 0.436 57 N N 0.676 119.335 118.700 -0.069 0.000 2.244 57 N HA -0.081 4.660 4.740 0.001 0.000 0.183 57 N C 1.866 177.343 175.510 -0.055 0.000 1.016 57 N CA 0.832 53.854 53.050 -0.047 0.000 0.866 57 N CB -0.222 38.237 38.487 -0.046 0.000 0.980 57 N HN 0.317 nan 8.380 nan 0.000 0.430 58 I N 0.623 121.150 120.570 -0.071 0.000 2.163 58 I HA -0.215 3.956 4.170 0.001 0.000 0.240 58 I C 2.596 178.664 176.117 -0.081 0.000 1.081 58 I CA 0.923 62.172 61.300 -0.086 0.000 1.353 58 I CB -0.150 37.798 38.000 -0.086 0.000 1.054 58 I HN 0.073 nan 8.210 nan 0.000 0.407 59 R N 0.476 120.937 120.500 -0.064 0.000 2.080 59 R HA -0.185 4.156 4.340 0.001 0.000 0.236 59 R C 2.566 178.850 176.300 -0.028 0.000 1.137 59 R CA 1.476 57.543 56.100 -0.055 0.000 0.943 59 R CB -0.318 29.954 30.300 -0.048 0.000 0.846 59 R HN 0.243 nan 8.270 nan 0.000 0.431 60 R N 0.733 121.243 120.500 0.016 0.000 2.103 60 R HA -0.197 4.144 4.340 0.001 0.000 0.242 60 R C 2.296 178.672 176.300 0.126 0.000 1.142 60 R CA 1.548 57.724 56.100 0.128 0.000 0.960 60 R CB -0.483 29.879 30.300 0.103 0.000 0.858 60 R HN 0.174 nan 8.270 nan 0.000 0.439 61 L N 0.507 121.739 121.223 0.016 0.000 2.027 61 L HA -0.047 4.294 4.340 0.001 0.000 0.206 61 L C 2.341 179.190 176.870 -0.035 0.000 1.074 61 L CA 2.147 56.978 54.840 -0.014 0.000 0.745 61 L CB -0.735 41.265 42.059 -0.098 0.000 0.898 61 L HN 0.179 nan 8.230 nan 0.000 0.433 62 A N -0.404 122.350 122.820 -0.110 0.000 1.908 62 A HA -0.154 4.167 4.320 0.001 0.000 0.218 62 A C 2.428 179.906 177.584 -0.178 0.000 1.181 62 A CA 1.924 53.861 52.037 -0.168 0.000 0.627 62 A CB -1.205 17.689 19.000 -0.177 0.000 0.818 62 A HN 0.578 nan 8.150 nan 0.000 0.445 63 A N -0.713 122.032 122.820 -0.126 0.000 1.969 63 A HA 0.043 4.364 4.320 0.001 0.000 0.218 63 A C 2.143 179.727 177.584 0.001 0.000 1.169 63 A CA 1.321 53.256 52.037 -0.170 0.000 0.635 63 A CB -0.470 18.459 19.000 -0.119 0.000 0.810 63 A HN 0.474 nan 8.150 nan 0.000 0.445 64 L N -2.201 119.113 121.223 0.151 0.000 2.109 64 L HA -0.148 4.193 4.340 0.001 0.000 0.207 64 L C 2.433 179.326 176.870 0.039 0.000 1.086 64 L CA 1.065 55.981 54.840 0.127 0.000 0.760 64 L CB -0.365 41.737 42.059 0.073 0.000 0.910 64 L HN 0.450 nan 8.230 nan 0.000 0.437 65 Y N -0.249 119.948 120.300 -0.171 0.000 2.263 65 Y HA -0.179 4.372 4.550 0.001 0.000 0.292 65 Y C 2.264 178.004 175.900 -0.266 0.000 1.130 65 Y CA 1.073 59.031 58.100 -0.236 0.000 1.179 65 Y CB -0.223 38.050 38.460 -0.312 0.000 0.998 65 Y HN 0.059 nan 8.280 nan 0.000 0.532 66 L N -1.390 119.692 121.223 -0.235 0.000 2.023 66 L HA -0.165 4.176 4.340 0.001 0.000 0.205 66 L C 2.698 179.507 176.870 -0.102 0.000 1.073 66 L CA 1.073 55.682 54.840 -0.385 0.000 0.745 66 L CB -0.995 40.345 42.059 -1.197 0.000 0.900 66 L HN 0.134 nan 8.230 nan 0.000 0.435 67 A N -0.265 122.534 122.820 -0.035 0.000 1.903 67 A HA -0.229 4.092 4.320 0.001 0.000 0.219 67 A C 2.314 179.952 177.584 0.090 0.000 1.191 67 A CA 2.249 54.404 52.037 0.197 0.000 0.638 67 A CB -1.117 18.031 19.000 0.248 0.000 0.823 67 A HN 0.218 nan 8.150 nan 0.000 0.451 68 V N -1.333 118.574 119.914 -0.012 0.000 2.720 68 V HA 0.095 4.216 4.120 0.001 0.000 0.256 68 V C 1.817 177.928 176.094 0.028 0.000 1.082 68 V CA 1.885 64.176 62.300 -0.015 0.000 1.101 68 V CB -0.308 31.463 31.823 -0.087 0.000 0.693 68 V HN 1.261 nan 8.190 nan 0.000 0.479 69 G N -0.927 107.879 108.800 0.009 0.000 2.198 69 G HA2 -0.133 3.828 3.960 0.001 0.000 0.156 69 G HA3 -0.133 3.828 3.960 0.001 0.000 0.156 69 G C -0.090 174.799 174.900 -0.019 0.000 1.012 69 G CA -0.426 44.697 45.100 0.038 0.000 0.692 69 G HN 0.213 nan 8.290 nan 0.000 0.492 70 I N 2.023 122.525 120.570 -0.114 0.000 2.598 70 I HA 0.269 4.440 4.170 0.001 0.000 0.284 70 I C -0.112 175.954 176.117 -0.084 0.000 1.140 70 I CA -0.591 60.604 61.300 -0.174 0.000 1.420 70 I CB 1.032 38.832 38.000 -0.333 0.000 1.387 70 I HN 0.102 nan 8.210 nan 0.000 0.553 71 D N 9.743 130.112 120.400 -0.051 0.000 2.412 71 D HA 0.295 4.936 4.640 0.001 0.000 0.224 71 D C -1.569 174.727 176.300 -0.007 0.000 1.093 71 D CA -2.148 51.851 54.000 -0.002 0.000 0.850 71 D CB 1.784 42.593 40.800 0.014 0.000 1.046 71 D HN 0.211 nan 8.370 nan 0.000 0.507 72 P HA -0.150 nan 4.420 nan 0.000 0.221 72 P C 1.086 178.393 177.300 0.011 0.000 1.145 72 P CA 1.108 64.209 63.100 0.002 0.000 0.795 72 P CB 0.018 31.725 31.700 0.011 0.000 0.775 73 T N -3.478 111.094 114.554 0.030 0.000 2.857 73 T HA -0.105 4.245 4.350 0.001 0.000 0.266 73 T C 2.046 176.749 174.700 0.006 0.000 1.048 73 T CA 0.998 63.116 62.100 0.030 0.000 1.139 73 T CB -0.580 68.321 68.868 0.054 0.000 0.874 73 T HN 0.012 nan 8.240 nan 0.000 0.455 74 Q N 1.500 121.294 119.800 -0.010 0.000 2.134 74 Q HA 0.524 4.864 4.340 0.001 0.000 0.195 74 Q C 0.955 176.910 176.000 -0.075 0.000 0.958 74 Q CA 0.961 56.733 55.803 -0.051 0.000 0.840 74 Q CB -0.093 28.567 28.738 -0.130 0.000 0.918 74 Q HN 0.738 nan 8.270 nan 0.000 0.467 75 A N -0.991 121.796 122.820 -0.054 0.000 2.309 75 A HA 0.722 5.043 4.320 0.001 0.000 0.317 75 A C -0.810 176.719 177.584 -0.092 0.000 1.134 75 A CA -0.526 51.474 52.037 -0.062 0.000 0.866 75 A CB 1.299 20.389 19.000 0.151 0.000 1.329 75 A HN 0.113 nan 8.150 nan 0.000 0.477 76 T N 1.450 115.884 114.554 -0.199 0.000 2.788 76 T HA 0.482 4.833 4.350 0.001 0.000 0.296 76 T C -0.913 173.858 174.700 0.117 0.000 1.009 76 T CA -0.025 61.984 62.100 -0.152 0.000 0.949 76 T CB 0.420 69.014 68.868 -0.455 0.000 0.946 76 T HN 0.560 nan 8.240 nan 0.000 0.453 77 L N 6.328 127.656 121.223 0.175 0.000 2.319 77 L HA 0.818 5.159 4.340 0.001 0.000 0.281 77 L C -1.310 175.696 176.870 0.227 0.000 1.005 77 L CA -0.723 54.223 54.840 0.176 0.000 0.828 77 L CB 0.117 42.194 42.059 0.029 0.000 1.227 77 L HN 0.586 nan 8.230 nan 0.000 0.415 78 F N 3.358 123.267 119.950 -0.068 0.000 2.685 78 F HA 0.734 5.262 4.527 0.001 0.000 0.315 78 F C -1.247 174.511 175.800 -0.070 0.000 1.126 78 F CA -1.649 56.320 58.000 -0.050 0.000 0.950 78 F CB 0.755 39.757 39.000 0.004 0.000 1.360 78 F HN 0.173 nan 8.300 nan 0.000 0.469 79 I N 2.161 122.705 120.570 -0.044 0.000 2.331 79 I HA 0.242 4.413 4.170 0.001 0.000 0.292 79 I C 1.344 177.411 176.117 -0.083 0.000 0.998 79 I CA -0.310 60.901 61.300 -0.150 0.000 1.267 79 I CB 1.580 39.539 38.000 -0.067 0.000 1.386 79 I HN 0.827 nan 8.210 nan 0.000 0.476 80 Q N 3.205 122.858 119.800 -0.245 0.000 2.062 80 Q HA -0.280 4.061 4.340 0.001 0.000 0.209 80 Q C 2.154 178.100 176.000 -0.090 0.000 0.996 80 Q CA 2.674 58.325 55.803 -0.252 0.000 0.859 80 Q CB 0.014 28.575 28.738 -0.294 0.000 0.920 80 Q HN 0.880 nan 8.270 nan 0.000 0.415 81 S N -0.175 115.490 115.700 -0.059 0.000 2.465 81 S HA -0.158 4.313 4.470 0.001 0.000 0.241 81 S C 1.122 175.745 174.600 0.039 0.000 1.000 81 S CA 1.353 59.546 58.200 -0.011 0.000 0.964 81 S CB -0.218 62.965 63.200 -0.028 0.000 0.763 81 S HN 0.425 nan 8.310 nan 0.000 0.512 82 E N 0.331 120.576 120.200 0.075 0.000 2.479 82 E HA 0.151 4.502 4.350 0.001 0.000 0.193 82 E C -0.588 176.101 176.600 0.147 0.000 1.049 82 E CA 0.042 56.503 56.400 0.102 0.000 0.870 82 E CB 0.494 30.256 29.700 0.104 0.000 0.944 82 E HN 0.387 nan 8.360 nan 0.000 0.492 83 V N 2.545 122.582 119.914 0.206 0.000 2.327 83 V HA 0.119 4.240 4.120 0.001 0.000 0.272 83 V C -1.999 174.252 176.094 0.262 0.000 1.019 83 V CA -1.253 61.209 62.300 0.269 0.000 0.814 83 V CB 1.417 33.520 31.823 0.468 0.000 1.040 83 V HN -0.064 nan 8.190 nan 0.000 0.440 84 P HA -0.136 nan 4.420 nan 0.000 0.221 84 P C 1.640 179.002 177.300 0.102 0.000 1.145 84 P CA 1.335 64.498 63.100 0.106 0.000 0.795 84 P CB 0.329 32.063 31.700 0.058 0.000 0.775 85 A N -1.084 121.789 122.820 0.088 0.000 2.084 85 A HA -0.261 4.060 4.320 0.001 0.000 0.221 85 A C 1.814 179.366 177.584 -0.053 0.000 1.161 85 A CA 1.682 53.713 52.037 -0.011 0.000 0.653 85 A CB -1.530 17.417 19.000 -0.089 0.000 0.802 85 A HN 0.259 nan 8.150 nan 0.000 0.457 86 H N -0.846 118.238 119.070 0.024 0.000 2.363 86 H HA 0.157 4.713 4.556 0.001 0.000 0.301 86 H C 2.428 177.761 175.328 0.008 0.000 1.074 86 H CA 1.617 57.679 56.048 0.022 0.000 1.354 86 H CB -0.066 29.744 29.762 0.079 0.000 1.397 86 H HN 0.505 nan 8.280 nan 0.000 0.516 87 A N 0.398 123.301 122.820 0.139 0.000 2.014 87 A HA -0.134 4.187 4.320 0.001 0.000 0.218 87 A C 2.054 179.699 177.584 0.101 0.000 1.163 87 A CA 1.071 53.162 52.037 0.091 0.000 0.652 87 A CB -0.169 18.865 19.000 0.057 0.000 0.808 87 A HN 0.437 nan 8.150 nan 0.000 0.449 88 Q N -0.531 119.314 119.800 0.075 0.000 2.020 88 Q HA -0.043 4.297 4.340 0.001 0.000 0.198 88 Q C 2.487 178.539 176.000 0.087 0.000 0.974 88 Q CA 1.292 57.146 55.803 0.085 0.000 0.829 88 Q CB -0.365 28.395 28.738 0.037 0.000 0.894 88 Q HN 0.632 nan 8.270 nan 0.000 0.433 89 A N 1.229 124.049 122.820 -0.000 0.000 1.940 89 A HA -0.141 4.180 4.320 0.001 0.000 0.219 89 A C 2.284 179.849 177.584 -0.031 0.000 1.176 89 A CA 1.643 53.649 52.037 -0.051 0.000 0.631 89 A CB -0.764 18.142 19.000 -0.156 0.000 0.814 89 A HN 0.403 nan 8.150 nan 0.000 0.446 90 A N -1.176 121.650 122.820 0.010 0.000 1.972 90 A HA -0.030 4.291 4.320 0.001 0.000 0.219 90 A C 1.354 178.983 177.584 0.076 0.000 1.169 90 A CA 0.687 52.740 52.037 0.026 0.000 0.635 90 A CB -0.557 18.476 19.000 0.056 0.000 0.810 90 A HN 0.806 nan 8.150 nan 0.000 0.446 94 Q N 0.009 119.660 119.800 -0.248 0.000 2.224 94 Q HA -0.131 4.210 4.340 0.001 0.000 0.203 94 Q C 1.937 177.731 176.000 -0.344 0.000 0.970 94 Q CA 1.741 57.388 55.803 -0.261 0.000 0.865 94 Q CB 0.124 28.718 28.738 -0.240 0.000 0.922 94 Q HN 0.650 nan 8.270 nan 0.000 0.445 95 C N -0.344 118.678 119.300 -0.464 0.000 2.514 95 C HA 0.021 4.482 4.460 0.001 0.000 0.271 95 C C 2.261 177.129 174.990 -0.204 0.000 1.399 95 C CA 0.127 58.911 59.018 -0.389 0.000 1.765 95 C CB -0.717 26.738 27.740 -0.475 0.000 1.893 95 C HN 0.668 nan 8.230 nan 0.000 0.531 96 I N -2.113 118.346 120.570 -0.184 0.000 3.854 96 I HA 0.251 4.422 4.170 0.001 0.000 0.312 96 I C 0.709 176.635 176.117 -0.318 0.000 1.273 96 I CA 0.384 61.584 61.300 -0.166 0.000 1.298 96 I CB -0.021 37.952 38.000 -0.046 0.000 1.071 96 I HN -0.019 nan 8.210 nan 0.000 0.428 97 V N 1.731 121.485 119.914 -0.266 0.000 2.881 97 V HA 0.208 4.329 4.120 0.001 0.000 0.303 97 V C -0.628 175.333 176.094 -0.222 0.000 1.070 97 V CA -0.173 61.953 62.300 -0.290 0.000 1.074 97 V CB 0.783 32.504 31.823 -0.170 0.000 1.012 97 V HN 0.223 nan 8.190 nan 0.000 0.482 98 Y N 5.095 125.369 120.300 -0.043 0.000 2.334 98 Y HA 0.447 4.997 4.550 0.001 0.000 0.328 98 Y C 1.264 177.143 175.900 -0.035 0.000 1.130 98 Y CA -1.302 56.776 58.100 -0.036 0.000 1.163 98 Y CB 1.018 39.461 38.460 -0.029 0.000 1.207 98 Y HN 0.462 nan 8.280 nan 0.000 0.471 99 I N 0.968 121.629 120.570 0.151 0.000 2.248 99 I HA -0.259 3.912 4.170 0.001 0.000 0.248 99 I C 2.140 178.292 176.117 0.059 0.000 1.107 99 I CA 1.802 63.145 61.300 0.072 0.000 1.373 99 I CB -1.109 36.921 38.000 0.051 0.000 1.055 99 I HN 0.878 nan 8.210 nan 0.000 0.418 100 G N 1.123 109.964 108.800 0.068 0.000 2.446 100 G HA2 -0.235 3.725 3.960 0.001 0.000 0.217 100 G HA3 -0.235 3.725 3.960 0.001 0.000 0.217 100 G C 1.521 176.447 174.900 0.042 0.000 1.168 100 G CA 0.598 45.721 45.100 0.039 0.000 0.771 100 G HN 0.488 nan 8.290 nan 0.000 0.551 101 E N 0.105 120.351 120.200 0.076 0.000 2.153 101 E HA -0.047 4.304 4.350 0.001 0.000 0.194 101 E C 2.527 179.117 176.600 -0.016 0.000 0.988 101 E CA 0.496 56.916 56.400 0.033 0.000 0.811 101 E CB -0.168 29.555 29.700 0.039 0.000 0.746 101 E HN 0.414 nan 8.360 nan 0.000 0.466 102 L N 0.702 121.919 121.223 -0.011 0.000 2.072 102 L HA -0.133 4.208 4.340 0.001 0.000 0.205 102 L C 2.260 179.118 176.870 -0.020 0.000 1.079 102 L CA 1.080 55.898 54.840 -0.037 0.000 0.752 102 L CB -0.264 41.781 42.059 -0.024 0.000 0.906 102 L HN 0.084 nan 8.230 nan 0.000 0.436 103 E N -0.196 120.005 120.200 0.002 0.000 2.150 103 E HA -0.088 4.262 4.350 0.001 0.000 0.193 103 E C 0.988 177.589 176.600 0.001 0.000 0.985 103 E CA 0.372 56.778 56.400 0.010 0.000 0.814 103 E CB 0.148 29.857 29.700 0.015 0.000 0.752 103 E HN 0.385 nan 8.360 nan 0.000 0.466 119 S N 3.768 119.515 115.700 0.078 0.000 2.558 119 S HA 0.362 4.833 4.470 0.001 0.000 0.293 119 S C 1.566 176.218 174.600 0.086 0.000 1.292 119 S CA 0.515 58.762 58.200 0.078 0.000 1.063 119 S CB 1.547 64.795 63.200 0.080 0.000 0.831 119 S HN 1.815 nan 8.310 nan 0.000 0.499 120 A N 4.426 127.295 122.820 0.081 0.000 2.070 120 A HA 0.124 4.445 4.320 0.001 0.000 0.220 120 A C 2.149 179.802 177.584 0.116 0.000 1.159 120 A CA 1.454 53.546 52.037 0.090 0.000 0.656 120 A CB -1.397 17.651 19.000 0.080 0.000 0.800 120 A HN 1.222 nan 8.150 nan 0.000 0.453 121 G N -0.866 108.004 108.800 0.116 0.000 2.509 121 G HA2 -0.022 3.939 3.960 0.001 0.000 0.218 121 G HA3 -0.022 3.939 3.960 0.001 0.000 0.218 121 G C 1.171 176.214 174.900 0.239 0.000 1.124 121 G CA 0.700 45.891 45.100 0.150 0.000 0.776 121 G HN 0.362 nan 8.290 nan 0.000 0.547 122 L N -0.235 121.111 121.223 0.205 0.000 2.313 122 L HA 0.254 4.595 4.340 0.001 0.000 0.214 122 L C 2.363 179.453 176.870 0.367 0.000 1.119 122 L CA 0.923 55.916 54.840 0.255 0.000 0.809 122 L CB -0.160 41.987 42.059 0.148 0.000 0.933 122 L HN 0.324 nan 8.230 nan 0.000 0.449 123 L N -1.461 119.903 121.223 0.234 0.000 2.425 123 L HA 0.063 4.404 4.340 0.001 0.000 0.215 123 L C 1.961 178.868 176.870 0.062 0.000 1.065 123 L CA 1.268 56.193 54.840 0.142 0.000 0.842 123 L CB -0.188 41.927 42.059 0.095 0.000 1.033 123 L HN 0.266 nan 8.230 nan 0.000 0.474 124 T N -3.427 111.189 114.554 0.103 0.000 3.069 124 T HA 0.006 4.357 4.350 0.001 0.000 0.252 124 T C 1.652 176.385 174.700 0.056 0.000 1.053 124 T CA 0.363 62.493 62.100 0.050 0.000 0.964 124 T CB -0.714 68.204 68.868 0.082 0.000 1.005 124 T HN 0.521 nan 8.240 nan 0.000 0.532 125 Y N 1.543 121.911 120.300 0.114 0.000 2.421 125 Y HA 0.250 4.801 4.550 0.001 0.000 0.292 125 Y C -1.188 174.830 175.900 0.198 0.000 1.136 125 Y CA -0.128 58.071 58.100 0.165 0.000 1.255 125 Y CB -1.824 36.774 38.460 0.230 0.000 0.991 125 Y HN 0.225 nan 8.280 nan 0.000 0.552 126 P HA -0.065 nan 4.420 nan 0.000 0.217 126 P C -1.244 176.013 177.300 -0.071 0.000 1.150 126 P CA 1.824 64.743 63.100 -0.302 0.000 0.832 126 P CB -0.948 30.557 31.700 -0.326 0.000 0.787 127 P HA -0.038 nan 4.420 nan 0.000 0.223 127 P C 0.783 178.073 177.300 -0.016 0.000 1.151 127 P CA 0.575 63.638 63.100 -0.061 0.000 0.787 127 P CB -0.202 31.459 31.700 -0.066 0.000 0.788 131 A N 0.872 123.564 122.820 -0.213 0.000 1.883 131 A HA -0.167 4.154 4.320 0.001 0.000 0.217 131 A C 1.602 178.991 177.584 -0.325 0.000 1.186 131 A CA 2.377 54.252 52.037 -0.271 0.000 0.624 131 A CB -0.799 18.104 19.000 -0.162 0.000 0.822 131 A HN 0.485 nan 8.150 nan 0.000 0.444 132 D N 0.121 120.421 120.400 -0.167 0.000 2.160 132 D HA -0.212 4.429 4.640 0.001 0.000 0.189 132 D C 1.840 177.662 176.300 -0.796 0.000 1.003 132 D CA 1.847 55.723 54.000 -0.208 0.000 0.846 132 D CB -0.436 40.319 40.800 -0.074 0.000 0.949 132 D HN 0.575 nan 8.370 nan 0.000 0.446 133 I N 0.361 120.522 120.570 -0.682 0.000 2.094 133 I HA -0.230 3.940 4.170 0.001 0.000 0.234 133 I C 2.570 178.439 176.117 -0.412 0.000 1.063 133 I CA 0.678 61.622 61.300 -0.592 0.000 1.328 133 I CB -0.468 37.340 38.000 -0.320 0.000 1.058 133 I HN -0.039 nan 8.210 nan 0.000 0.400 134 L N 0.555 121.518 121.223 -0.434 0.000 2.137 134 L HA -0.264 4.077 4.340 0.001 0.000 0.213 134 L C 2.606 179.276 176.870 -0.332 0.000 1.085 134 L CA 1.253 55.810 54.840 -0.472 0.000 0.760 134 L CB -0.807 40.644 42.059 -1.014 0.000 0.893 134 L HN 0.341 nan 8.230 nan 0.000 0.434 135 L N -1.162 119.777 121.223 -0.474 0.000 2.081 135 L HA -0.253 4.088 4.340 0.001 0.000 0.212 135 L C 1.759 178.171 176.870 -0.764 0.000 1.080 135 L CA 1.571 56.017 54.840 -0.657 0.000 0.754 135 L CB -0.365 41.071 42.059 -1.039 0.000 0.893 135 L HN 0.310 nan 8.230 nan 0.000 0.433 136 Y N -1.433 118.698 120.300 -0.282 0.000 2.524 136 Y HA 0.165 4.716 4.550 0.001 0.000 0.266 136 Y C 0.657 176.473 175.900 -0.139 0.000 1.180 136 Y CA -0.624 57.304 58.100 -0.288 0.000 1.244 136 Y CB -0.539 37.560 38.460 -0.602 0.000 1.125 136 Y HN 0.147 nan 8.280 nan 0.000 0.524 137 N N 0.673 119.359 118.700 -0.023 0.000 2.714 137 N HA -0.188 4.553 4.740 0.001 0.000 0.253 137 N C -0.102 175.443 175.510 0.058 0.000 1.024 137 N CA 0.921 53.991 53.050 0.033 0.000 0.726 137 N CB -0.608 37.904 38.487 0.042 0.000 0.908 137 N HN 0.393 nan 8.380 nan 0.000 0.542 138 T N -2.909 111.669 114.554 0.040 0.000 2.907 138 T HA 0.146 4.497 4.350 0.001 0.000 0.298 138 T C 0.800 175.532 174.700 0.053 0.000 1.017 138 T CA -0.231 61.913 62.100 0.073 0.000 1.118 138 T CB 1.006 69.941 68.868 0.111 0.000 0.948 138 T HN 0.102 nan 8.240 nan 0.000 0.531 139 D N 2.400 122.842 120.400 0.071 0.000 2.338 139 D HA 0.191 4.832 4.640 0.001 0.000 0.224 139 D C 0.360 176.686 176.300 0.044 0.000 0.967 139 D CA 0.688 54.725 54.000 0.062 0.000 0.896 139 D CB 0.499 41.353 40.800 0.090 0.000 1.028 139 D HN 0.523 nan 8.370 nan 0.000 0.493 140 I N 0.920 121.508 120.570 0.030 0.000 2.509 140 I HA 0.197 4.368 4.170 0.001 0.000 0.293 140 I C -0.740 175.384 176.117 0.012 0.000 1.020 140 I CA -0.746 60.556 61.300 0.003 0.000 1.088 140 I CB 3.034 41.001 38.000 -0.054 0.000 1.267 140 I HN -0.378 nan 8.210 nan 0.000 0.430 141 V N 7.063 126.994 119.914 0.029 0.000 2.376 141 V HA 0.354 4.475 4.120 0.001 0.000 0.287 141 V C -2.229 173.904 176.094 0.064 0.000 1.015 141 V CA -1.459 60.877 62.300 0.060 0.000 0.834 141 V CB 1.727 33.591 31.823 0.067 0.000 1.001 141 V HN 0.553 nan 8.190 nan 0.000 0.428 142 P HA 0.185 nan 4.420 nan 0.000 0.244 142 P C -0.496 176.876 177.300 0.119 0.000 1.769 142 P CA 0.198 63.380 63.100 0.137 0.000 1.102 142 P CB 0.590 32.481 31.700 0.319 0.000 1.937 143 V N 0.257 120.218 119.914 0.078 0.000 3.001 143 V HA 0.925 5.046 4.120 0.001 0.000 0.314 143 V C 0.470 176.592 176.094 0.047 0.000 1.099 143 V CA -0.899 61.439 62.300 0.063 0.000 0.989 143 V CB 1.590 33.449 31.823 0.060 0.000 1.040 143 V HN 0.339 nan 8.190 nan 0.000 0.434 144 G N 0.076 108.899 108.800 0.039 0.000 2.553 144 G HA2 0.281 4.242 3.960 0.001 0.000 0.278 144 G HA3 0.281 4.242 3.960 0.001 0.000 0.278 144 G C 0.298 175.222 174.900 0.040 0.000 1.349 144 G CA 0.045 45.165 45.100 0.033 0.000 1.037 144 G HN 0.961 nan 8.290 nan 0.000 0.508 145 E N -0.194 120.026 120.200 0.035 0.000 2.494 145 E HA -0.042 4.309 4.350 0.001 0.000 0.193 145 E C 0.403 177.030 176.600 0.044 0.000 1.074 145 E CA 0.284 56.706 56.400 0.035 0.000 0.867 145 E CB 0.098 29.814 29.700 0.027 0.000 0.924 145 E HN 0.481 nan 8.360 nan 0.000 0.502 146 D N -0.377 120.058 120.400 0.057 0.000 2.389 146 D HA -0.039 4.602 4.640 0.001 0.000 0.206 146 D C 1.207 177.593 176.300 0.144 0.000 1.055 146 D CA 0.037 54.084 54.000 0.078 0.000 0.856 146 D CB 0.204 41.041 40.800 0.063 0.000 0.957 146 D HN 0.108 nan 8.370 nan 0.000 0.509 147 Q N 0.641 120.525 119.800 0.140 0.000 2.282 147 Q HA 0.088 4.428 4.340 0.001 0.000 0.206 147 Q C 1.789 177.888 176.000 0.165 0.000 0.878 147 Q CA 0.032 55.968 55.803 0.222 0.000 0.944 147 Q CB 0.929 29.734 28.738 0.113 0.000 1.100 147 Q HN 0.352 nan 8.270 nan 0.000 0.509 148 K N 1.479 121.934 120.400 0.091 0.000 2.059 148 K HA -0.238 4.082 4.320 0.001 0.000 0.212 148 K C 1.904 178.517 176.600 0.020 0.000 1.050 148 K CA 1.677 57.992 56.287 0.047 0.000 0.927 148 K CB 0.087 32.605 32.500 0.031 0.000 0.714 148 K HN 0.092 nan 8.250 nan 0.000 0.447 149 Q N -0.817 118.972 119.800 -0.017 0.000 2.167 149 Q HA -0.157 4.184 4.340 0.001 0.000 0.202 149 Q C 1.991 177.908 176.000 -0.138 0.000 0.970 149 Q CA 1.132 56.877 55.803 -0.097 0.000 0.855 149 Q CB 0.056 28.698 28.738 -0.161 0.000 0.911 149 Q HN 0.562 nan 8.270 nan 0.000 0.438 150 H N -0.171 118.894 119.070 -0.007 0.000 2.423 150 H HA -0.104 4.453 4.556 0.001 0.000 0.297 150 H C 1.973 177.280 175.328 -0.035 0.000 1.075 150 H CA 1.062 57.097 56.048 -0.022 0.000 1.342 150 H CB 0.359 30.125 29.762 0.005 0.000 1.395 150 H HN 0.261 nan 8.280 nan 0.000 0.530 151 I N 0.758 121.378 120.570 0.083 0.000 2.333 151 I HA -0.124 4.047 4.170 0.001 0.000 0.246 151 I C 2.269 178.384 176.117 -0.004 0.000 1.106 151 I CA 0.594 61.912 61.300 0.031 0.000 1.411 151 I CB -0.876 37.143 38.000 0.032 0.000 1.082 151 I HN 0.060 nan 8.210 nan 0.000 0.420 152 E N 0.978 121.173 120.200 -0.008 0.000 2.130 152 E HA -0.239 4.112 4.350 0.001 0.000 0.196 152 E C 2.210 178.791 176.600 -0.032 0.000 0.998 152 E CA 1.149 57.538 56.400 -0.019 0.000 0.806 152 E CB -0.481 29.206 29.700 -0.022 0.000 0.738 152 E HN 0.371 nan 8.360 nan 0.000 0.459 153 L N 0.565 121.761 121.223 -0.045 0.000 2.072 153 L HA -0.098 4.243 4.340 0.001 0.000 0.205 153 L C 2.471 179.297 176.870 -0.074 0.000 1.079 153 L CA 2.172 56.975 54.840 -0.061 0.000 0.752 153 L CB -0.746 41.266 42.059 -0.080 0.000 0.906 153 L HN 0.189 nan 8.230 nan 0.000 0.436 154 T N -2.460 112.051 114.554 -0.073 0.000 3.035 154 T HA -0.133 4.218 4.350 0.001 0.000 0.268 154 T C 1.991 176.615 174.700 -0.126 0.000 1.109 154 T CA 1.013 63.040 62.100 -0.121 0.000 1.119 154 T CB -0.256 68.532 68.868 -0.134 0.000 0.900 154 T HN 0.392 nan 8.240 nan 0.000 0.503 155 R N 0.298 120.752 120.500 -0.075 0.000 2.127 155 R HA 0.078 4.419 4.340 0.001 0.000 0.217 155 R C 2.049 178.329 176.300 -0.034 0.000 1.074 155 R CA 1.223 57.293 56.100 -0.051 0.000 0.991 155 R CB -0.030 30.255 30.300 -0.025 0.000 0.895 155 R HN 0.398 nan 8.270 nan 0.000 0.450 156 D N 0.768 121.145 120.400 -0.039 0.000 2.123 156 D HA -0.090 4.551 4.640 0.001 0.000 0.200 156 D C 1.939 178.221 176.300 -0.030 0.000 0.976 156 D CA 0.900 54.884 54.000 -0.026 0.000 0.831 156 D CB -0.010 40.772 40.800 -0.032 0.000 0.974 156 D HN 0.123 nan 8.370 nan 0.000 0.469 157 L N 0.635 121.818 121.223 -0.067 0.000 2.083 157 L HA -0.146 4.195 4.340 0.001 0.000 0.209 157 L C 2.413 179.283 176.870 0.001 0.000 1.083 157 L CA 1.083 55.882 54.840 -0.069 0.000 0.752 157 L CB -0.351 41.627 42.059 -0.135 0.000 0.899 157 L HN -0.007 nan 8.230 nan 0.000 0.433 158 A N -0.399 122.393 122.820 -0.048 0.000 1.897 158 A HA -0.208 4.113 4.320 0.001 0.000 0.215 158 A C 2.145 179.849 177.584 0.200 0.000 1.181 158 A CA 1.358 53.425 52.037 0.049 0.000 0.620 158 A CB -0.350 18.598 19.000 -0.087 0.000 0.821 158 A HN 0.351 nan 8.150 nan 0.000 0.443 159 E N -0.575 119.688 120.200 0.104 0.000 2.077 159 E HA -0.197 4.153 4.350 0.001 0.000 0.193 159 E C 2.278 178.948 176.600 0.118 0.000 0.989 159 E CA 1.315 57.775 56.400 0.099 0.000 0.800 159 E CB -0.094 29.637 29.700 0.051 0.000 0.746 159 E HN 0.564 nan 8.360 nan 0.000 0.452 160 R N -0.572 119.993 120.500 0.109 0.000 2.075 160 R HA -0.131 4.210 4.340 0.001 0.000 0.232 160 R C 2.190 178.592 176.300 0.170 0.000 1.126 160 R CA 1.350 57.505 56.100 0.092 0.000 0.963 160 R CB -0.303 30.016 30.300 0.033 0.000 0.858 160 R HN 0.241 nan 8.270 nan 0.000 0.435 161 F N 1.456 121.487 119.950 0.135 0.000 2.146 161 F HA -0.132 4.395 4.527 0.001 0.000 0.298 161 F C 1.743 177.678 175.800 0.225 0.000 1.096 161 F CA 1.315 59.469 58.000 0.256 0.000 1.275 161 F CB -0.091 39.110 39.000 0.336 0.000 1.008 161 F HN 0.072 nan 8.300 nan 0.000 0.480 162 N N 0.699 119.686 118.700 0.479 0.000 2.289 162 N HA -0.138 4.603 4.740 0.001 0.000 0.184 162 N C 1.534 177.118 175.510 0.123 0.000 1.016 162 N CA 1.081 54.305 53.050 0.290 0.000 0.872 162 N CB -0.222 38.401 38.487 0.226 0.000 0.973 162 N HN 0.394 nan 8.380 nan 0.000 0.433 163 K N -0.041 120.404 120.400 0.075 0.000 2.186 163 K HA 0.112 4.433 4.320 0.001 0.000 0.202 163 K C 1.899 178.441 176.600 -0.097 0.000 1.052 163 K CA 0.165 56.449 56.287 -0.004 0.000 0.965 163 K CB 0.297 32.796 32.500 -0.001 0.000 0.746 163 K HN 0.043 nan 8.250 nan 0.000 0.457 164 R N -0.089 120.302 120.500 -0.181 0.000 2.062 164 R HA -0.043 4.298 4.340 0.001 0.000 0.226 164 R C 1.159 177.113 176.300 -0.577 0.000 1.125 164 R CA 1.507 57.322 56.100 -0.475 0.000 0.966 164 R CB 0.135 29.975 30.300 -0.766 0.000 0.861 164 R HN 0.229 nan 8.270 nan 0.000 0.433 165 Y N -1.417 118.717 120.300 -0.278 0.000 2.445 165 Y HA 0.325 4.876 4.550 0.001 0.000 0.247 165 Y C 0.889 176.709 175.900 -0.133 0.000 1.129 165 Y CA 0.412 58.340 58.100 -0.287 0.000 1.251 165 Y CB 1.255 39.360 38.460 -0.592 0.000 1.176 165 Y HN 0.287 nan 8.280 nan 0.000 0.522 166 G N 0.476 109.299 108.800 0.039 0.000 2.462 166 G HA2 -0.153 3.808 3.960 0.001 0.000 0.685 166 G HA3 -0.153 3.808 3.960 0.001 0.000 0.685 166 G C -1.071 173.879 174.900 0.083 0.000 1.295 166 G CA -1.043 44.086 45.100 0.048 0.000 0.941 166 G HN -0.047 nan 8.290 nan 0.000 0.554 167 E N 0.351 120.578 120.200 0.046 0.000 1.924 167 E HA 0.291 4.641 4.350 0.001 0.000 0.261 167 E C 0.713 177.304 176.600 -0.016 0.000 1.088 167 E CA -0.494 55.930 56.400 0.040 0.000 0.909 167 E CB 0.981 30.698 29.700 0.030 0.000 1.112 167 E HN 0.350 nan 8.360 nan 0.000 0.425 168 L N 4.031 125.202 121.223 -0.087 0.000 2.316 168 L HA 0.242 4.583 4.340 0.001 0.000 0.207 168 L C -0.034 176.618 176.870 -0.363 0.000 1.070 168 L CA 0.933 55.581 54.840 -0.321 0.000 0.820 168 L CB 0.192 41.889 42.059 -0.603 0.000 0.992 168 L HN 0.194 nan 8.230 nan 0.000 0.466 169 F N -0.256 119.659 119.950 -0.058 0.000 2.425 169 F HA 0.423 4.951 4.527 0.001 0.000 0.331 169 F C 0.871 176.639 175.800 -0.052 0.000 1.085 169 F CA -1.096 56.841 58.000 -0.105 0.000 1.028 169 F CB 0.714 39.623 39.000 -0.151 0.000 1.177 169 F HN -0.337 nan 8.300 nan 0.000 0.487 170 T N 3.821 118.474 114.554 0.165 0.000 2.884 170 T HA 0.295 4.646 4.350 0.001 0.000 0.298 170 T C 0.017 174.754 174.700 0.063 0.000 0.998 170 T CA -0.079 62.075 62.100 0.090 0.000 1.124 170 T CB 0.309 69.214 68.868 0.062 0.000 0.931 170 T HN 0.184 nan 8.240 nan 0.000 0.531 171 I N 6.997 127.597 120.570 0.050 0.000 2.322 171 I HA 0.235 4.406 4.170 0.001 0.000 0.292 171 I C -1.517 174.607 176.117 0.010 0.000 1.060 171 I CA -1.916 59.398 61.300 0.023 0.000 1.309 171 I CB 0.655 38.674 38.000 0.032 0.000 1.415 171 I HN 0.458 nan 8.210 nan 0.000 0.492 172 P HA 0.313 nan 4.420 nan 0.000 0.279 172 P C -0.804 176.499 177.300 0.005 0.000 1.276 172 P CA -0.615 62.481 63.100 -0.008 0.000 0.801 172 P CB 1.118 32.795 31.700 -0.039 0.000 1.127 173 E N -1.112 119.096 120.200 0.014 0.000 2.317 173 E HA 0.609 4.960 4.350 0.001 0.000 0.270 173 E C -1.321 175.293 176.600 0.023 0.000 0.885 173 E CA -1.118 55.294 56.400 0.020 0.000 0.760 173 E CB 1.899 31.616 29.700 0.027 0.000 1.227 173 E HN 0.444 nan 8.360 nan 0.000 0.434 174 A N 4.285 127.121 122.820 0.026 0.000 2.394 174 A HA 0.490 4.811 4.320 0.001 0.000 0.333 174 A C -0.657 176.946 177.584 0.032 0.000 1.397 174 A CA -0.432 51.624 52.037 0.032 0.000 0.884 174 A CB 0.154 19.175 19.000 0.034 0.000 1.147 174 A HN 0.484 nan 8.150 nan 0.000 0.505 175 R N 3.144 123.664 120.500 0.033 0.000 2.522 175 R HA 0.340 4.681 4.340 0.001 0.000 0.273 175 R C -2.220 174.102 176.300 0.036 0.000 1.133 175 R CA -0.607 55.512 56.100 0.031 0.000 0.969 175 R CB 0.759 31.076 30.300 0.028 0.000 1.235 175 R HN 0.433 nan 8.270 nan 0.000 0.433 176 I N 6.143 126.735 120.570 0.036 0.000 2.294 176 I HA 0.231 4.402 4.170 0.001 0.000 0.295 176 I C -1.732 174.404 176.117 0.031 0.000 1.098 176 I CA -1.879 59.446 61.300 0.041 0.000 1.277 176 I CB 1.181 39.188 38.000 0.011 0.000 1.434 176 I HN 0.331 nan 8.210 nan 0.000 0.498 177 P HA 0.053 nan 4.420 nan 0.000 0.276 177 P C -0.580 176.750 177.300 0.051 0.000 1.253 177 P CA -0.382 62.745 63.100 0.046 0.000 0.766 177 P CB 0.556 32.264 31.700 0.014 0.000 0.845 178 K N 0.091 120.517 120.400 0.043 0.000 3.451 178 K HA -0.140 4.181 4.320 0.001 0.000 0.273 178 K C 0.318 176.910 176.600 -0.013 0.000 0.944 178 K CA 0.110 56.411 56.287 0.023 0.000 0.734 178 K CB -1.570 30.952 32.500 0.038 0.000 1.437 178 K HN 0.354 nan 8.250 nan 0.000 0.454 179 V N 0.960 120.864 119.914 -0.016 0.000 2.694 179 V HA 0.226 4.347 4.120 0.001 0.000 0.306 179 V C 1.289 177.356 176.094 -0.045 0.000 1.054 179 V CA 0.955 63.230 62.300 -0.041 0.000 1.161 179 V CB 0.783 32.593 31.823 -0.023 0.000 0.916 179 V HN 0.516 nan 8.190 nan 0.000 0.490 180 G N 4.535 113.293 108.800 -0.070 0.000 2.543 180 G HA2 0.639 4.600 3.960 0.001 0.000 0.290 180 G HA3 0.639 4.600 3.960 0.001 0.000 0.290 180 G C 0.095 174.975 174.900 -0.033 0.000 1.310 180 G CA -0.282 44.784 45.100 -0.057 0.000 1.025 180 G HN 1.384 nan 8.290 nan 0.000 0.502 181 A N -0.716 122.096 122.820 -0.014 0.000 2.346 181 A HA 0.557 4.878 4.320 0.001 0.000 0.255 181 A C 0.736 178.328 177.584 0.013 0.000 1.113 181 A CA -0.157 51.887 52.037 0.012 0.000 0.798 181 A CB 0.237 19.260 19.000 0.038 0.000 1.073 181 A HN 0.685 nan 8.150 nan 0.000 0.502 182 R N 0.285 120.804 120.500 0.031 0.000 2.255 182 R HA 0.480 4.820 4.340 0.001 0.000 0.326 182 R C -0.742 175.579 176.300 0.036 0.000 0.986 182 R CA -0.564 55.552 56.100 0.026 0.000 0.847 182 R CB 0.336 30.652 30.300 0.027 0.000 1.111 182 R HN 0.596 nan 8.270 nan 0.000 0.452 186 L N 3.602 124.825 121.223 0.000 0.000 2.395 186 L HA 0.069 4.410 4.340 0.001 0.000 0.218 186 L C 2.203 179.056 176.870 -0.028 0.000 1.130 186 L CA 1.055 55.882 54.840 -0.022 0.000 0.826 186 L CB -0.415 41.622 42.059 -0.036 0.000 0.941 186 L HN 0.710 nan 8.230 nan 0.000 0.451 187 V N -4.684 115.218 119.914 -0.021 0.000 2.825 187 V HA 0.114 4.235 4.120 0.001 0.000 0.246 187 V C 0.455 176.541 176.094 -0.014 0.000 1.068 187 V CA 0.585 62.873 62.300 -0.020 0.000 1.088 187 V CB -0.044 31.768 31.823 -0.018 0.000 0.733 187 V HN 0.222 nan 8.190 nan 0.000 0.468 188 D N 0.524 120.919 120.400 -0.008 0.000 2.363 188 D HA 0.393 5.034 4.640 0.001 0.000 0.258 188 D C -2.475 173.820 176.300 -0.009 0.000 1.259 188 D CA -2.006 51.990 54.000 -0.007 0.000 0.921 188 D CB 1.852 42.653 40.800 0.002 0.000 1.201 188 D HN 0.097 nan 8.370 nan 0.000 0.524 189 P HA -0.021 nan 4.420 nan 0.000 0.239 189 P C 1.099 178.387 177.300 -0.021 0.000 1.184 189 P CA 0.900 63.984 63.100 -0.027 0.000 0.760 189 P CB 0.194 31.865 31.700 -0.048 0.000 0.884 190 T N -5.030 109.516 114.554 -0.013 0.000 3.060 190 T HA 0.124 4.475 4.350 0.001 0.000 0.249 190 T C 0.609 175.309 174.700 0.001 0.000 1.079 190 T CA -0.065 62.031 62.100 -0.007 0.000 1.013 190 T CB -0.053 68.811 68.868 -0.007 0.000 0.975 190 T HN -0.032 nan 8.240 nan 0.000 0.518 191 K N 1.196 121.598 120.400 0.004 0.000 2.259 191 K HA 0.420 4.741 4.320 0.001 0.000 0.252 191 K C -0.074 176.535 176.600 0.015 0.000 0.936 191 K CA -0.900 55.393 56.287 0.011 0.000 0.810 191 K CB 1.602 34.110 32.500 0.014 0.000 1.143 191 K HN 0.003 nan 8.250 nan 0.000 0.427 195 K N 2.003 122.151 120.400 -0.419 0.000 2.442 195 K HA -0.009 4.312 4.320 0.001 0.000 0.199 195 K C 0.974 177.253 176.600 -0.534 0.000 1.044 195 K CA 1.949 57.786 56.287 -0.749 0.000 0.941 195 K CB -0.311 31.934 32.500 -0.425 0.000 0.759 195 K HN 0.362 nan 8.250 nan 0.000 0.472 196 S N 0.786 116.327 115.700 -0.265 0.000 2.575 196 S HA -0.007 4.464 4.470 0.001 0.000 0.215 196 S C 0.092 174.672 174.600 -0.034 0.000 0.966 196 S CA -0.368 57.760 58.200 -0.120 0.000 0.911 196 S CB -0.122 63.033 63.200 -0.074 0.000 0.780 196 S HN 0.333 nan 8.310 nan 0.000 0.514 197 D N 2.675 123.076 120.400 0.002 0.000 2.533 197 D HA 0.026 4.666 4.640 0.001 0.000 0.236 197 D C -1.721 174.677 176.300 0.163 0.000 1.137 197 D CA -1.002 53.074 54.000 0.126 0.000 0.867 197 D CB 1.180 42.131 40.800 0.252 0.000 1.170 197 D HN 0.041 nan 8.370 nan 0.000 0.474 198 P HA -0.054 nan 4.420 nan 0.000 0.221 198 P C 0.096 177.443 177.300 0.078 0.000 1.150 198 P CA 0.653 63.798 63.100 0.075 0.000 0.800 198 P CB 0.236 31.961 31.700 0.041 0.000 0.787 199 N N -0.020 118.727 118.700 0.077 0.000 2.426 199 N HA 0.136 4.877 4.740 0.001 0.000 0.257 199 N C -1.893 173.602 175.510 -0.026 0.000 1.002 199 N CA -2.022 51.041 53.050 0.020 0.000 0.942 199 N CB 1.289 39.775 38.487 -0.002 0.000 1.112 199 N HN -0.121 nan 8.380 nan 0.000 0.499 200 P HA -0.011 nan 4.420 nan 0.000 0.242 200 P C 0.103 177.021 177.300 -0.636 0.000 1.197 200 P CA 0.852 63.682 63.100 -0.449 0.000 0.765 200 P CB 0.212 31.796 31.700 -0.193 0.000 0.936 201 K N -0.477 119.722 120.400 -0.335 0.000 2.444 201 K HA 0.225 4.546 4.320 0.001 0.000 0.193 201 K C 1.711 178.176 176.600 -0.226 0.000 1.024 201 K CA 0.346 56.481 56.287 -0.254 0.000 1.077 201 K CB -0.016 32.402 32.500 -0.135 0.000 0.833 201 K HN 0.036 nan 8.250 nan 0.000 0.517 202 A N 0.765 123.445 122.820 -0.234 0.000 2.169 202 A HA 0.020 4.341 4.320 0.001 0.000 0.212 202 A C 0.315 177.921 177.584 0.035 0.000 1.153 202 A CA 0.474 52.483 52.037 -0.047 0.000 0.756 202 A CB -0.179 18.872 19.000 0.084 0.000 0.813 202 A HN 0.344 nan 8.150 nan 0.000 0.471 203 Y N -3.809 116.478 120.300 -0.022 0.000 2.588 203 Y HA 0.774 5.325 4.550 0.001 0.000 0.343 203 Y C -0.990 174.890 175.900 -0.033 0.000 1.065 203 Y CA -2.095 55.990 58.100 -0.025 0.000 1.038 203 Y CB 0.806 39.253 38.460 -0.023 0.000 1.297 203 Y HN -0.123 nan 8.280 nan 0.000 0.467 204 I N 1.996 122.651 120.570 0.142 0.000 2.406 204 I HA 0.377 4.548 4.170 0.001 0.000 0.290 204 I C -0.214 175.972 176.117 0.115 0.000 0.999 204 I CA -0.519 60.817 61.300 0.060 0.000 1.124 204 I CB 2.165 40.158 38.000 -0.010 0.000 1.289 204 I HN 0.767 nan 8.210 nan 0.000 0.441 205 T N 5.761 120.376 114.554 0.102 0.000 2.918 205 T HA 0.354 4.705 4.350 0.001 0.000 0.283 205 T C 1.406 176.070 174.700 -0.059 0.000 1.001 205 T CA -0.462 61.666 62.100 0.046 0.000 1.041 205 T CB 1.121 70.033 68.868 0.073 0.000 1.028 205 T HN 0.416 nan 8.240 nan 0.000 0.511 206 L N 1.955 123.106 121.223 -0.120 0.000 2.201 206 L HA 0.044 4.384 4.340 0.001 0.000 0.212 206 L C 1.783 178.527 176.870 -0.211 0.000 1.105 206 L CA 1.226 55.948 54.840 -0.197 0.000 0.775 206 L CB -0.277 41.634 42.059 -0.246 0.000 0.913 206 L HN 0.569 nan 8.230 nan 0.000 0.440 207 L N -1.153 119.941 121.223 -0.214 0.000 2.611 207 L HA 0.107 4.448 4.340 0.001 0.000 0.229 207 L C -0.015 176.799 176.870 -0.094 0.000 1.137 207 L CA -0.325 54.386 54.840 -0.215 0.000 0.901 207 L CB -0.237 41.635 42.059 -0.310 0.000 1.098 207 L HN 0.043 nan 8.230 nan 0.000 0.456 208 D N 1.861 122.218 120.400 -0.072 0.000 2.425 208 D HA 0.061 4.702 4.640 0.001 0.000 0.247 208 D C -0.033 176.245 176.300 -0.037 0.000 1.147 208 D CA 0.005 53.981 54.000 -0.041 0.000 0.879 208 D CB 0.930 41.706 40.800 -0.039 0.000 1.179 208 D HN 0.187 nan 8.370 nan 0.000 0.456 209 D N 0.698 121.086 120.400 -0.019 0.000 2.360 209 D HA 0.181 4.822 4.640 0.001 0.000 0.242 209 D C 0.935 177.220 176.300 -0.024 0.000 1.184 209 D CA -0.568 53.426 54.000 -0.011 0.000 0.930 209 D CB 0.564 41.365 40.800 0.002 0.000 1.161 209 D HN 0.197 nan 8.370 nan 0.000 0.447 210 A N 0.984 123.791 122.820 -0.021 0.000 1.940 210 A HA -0.271 4.050 4.320 0.001 0.000 0.219 210 A C 1.986 179.552 177.584 -0.030 0.000 1.176 210 A CA 2.312 54.331 52.037 -0.028 0.000 0.631 210 A CB -0.868 18.119 19.000 -0.022 0.000 0.814 210 A HN 0.761 nan 8.150 nan 0.000 0.446 211 K N -1.007 119.378 120.400 -0.024 0.000 2.062 211 K HA -0.095 4.226 4.320 0.001 0.000 0.205 211 K C 1.878 178.459 176.600 -0.032 0.000 1.051 211 K CA 1.896 58.168 56.287 -0.024 0.000 0.941 211 K CB -0.453 32.037 32.500 -0.017 0.000 0.719 211 K HN 0.335 nan 8.250 nan 0.000 0.440 212 T N 1.547 116.080 114.554 -0.034 0.000 2.737 212 T HA -0.044 4.307 4.350 0.001 0.000 0.265 212 T C 1.855 176.520 174.700 -0.057 0.000 1.038 212 T CA 1.473 63.545 62.100 -0.046 0.000 1.144 212 T CB -0.198 68.643 68.868 -0.045 0.000 0.866 212 T HN 0.170 nan 8.240 nan 0.000 0.434 213 I N 1.139 121.675 120.570 -0.056 0.000 2.118 213 I HA -0.249 3.922 4.170 0.001 0.000 0.241 213 I C 2.790 178.868 176.117 -0.066 0.000 1.070 213 I CA 1.752 63.013 61.300 -0.064 0.000 1.327 213 I CB -0.378 37.582 38.000 -0.066 0.000 1.034 213 I HN 0.377 nan 8.210 nan 0.000 0.405 214 E N 1.304 121.470 120.200 -0.057 0.000 2.106 214 E HA -0.250 4.101 4.350 0.001 0.000 0.192 214 E C 2.175 178.748 176.600 -0.045 0.000 0.984 214 E CA 1.210 57.579 56.400 -0.052 0.000 0.806 214 E CB 0.058 29.733 29.700 -0.042 0.000 0.750 214 E HN 0.335 nan 8.360 nan 0.000 0.458 215 K N 0.239 120.613 120.400 -0.043 0.000 2.148 215 K HA -0.102 4.219 4.320 0.001 0.000 0.204 215 K C 2.112 178.682 176.600 -0.050 0.000 1.050 215 K CA 1.133 57.396 56.287 -0.040 0.000 0.942 215 K CB 0.125 32.601 32.500 -0.040 0.000 0.724 215 K HN -0.010 nan 8.250 nan 0.000 0.446 216 K N 0.303 120.664 120.400 -0.064 0.000 2.116 216 K HA 0.037 4.358 4.320 0.001 0.000 0.203 216 K C 1.885 178.446 176.600 -0.065 0.000 1.052 216 K CA 0.702 56.942 56.287 -0.078 0.000 0.952 216 K CB 0.184 32.623 32.500 -0.101 0.000 0.729 216 K HN 0.064 nan 8.250 nan 0.000 0.446 217 I N 1.314 121.847 120.570 -0.061 0.000 2.252 217 I HA -0.232 3.938 4.170 0.001 0.000 0.245 217 I C 1.722 177.817 176.117 -0.037 0.000 1.102 217 I CA 1.285 62.550 61.300 -0.058 0.000 1.385 217 I CB -0.434 37.519 38.000 -0.078 0.000 1.064 217 I HN 0.148 nan 8.210 nan 0.000 0.414 218 K N 0.478 120.861 120.400 -0.029 0.000 2.362 218 K HA -0.005 4.315 4.320 0.001 0.000 0.200 218 K C 1.038 177.634 176.600 -0.006 0.000 1.046 218 K CA 0.393 56.676 56.287 -0.008 0.000 0.952 218 K CB 0.077 32.573 32.500 -0.006 0.000 0.753 218 K HN 0.193 nan 8.250 nan 0.000 0.466 225 E N 1.841 122.070 120.200 0.049 0.000 2.230 225 E HA 0.103 4.454 4.350 0.001 0.000 0.192 225 E C 1.424 177.974 176.600 -0.083 0.000 0.987 225 E CA 0.903 57.306 56.400 0.006 0.000 0.841 225 E CB -0.138 29.584 29.700 0.035 0.000 0.783 225 E HN 0.625 nan 8.360 nan 0.000 0.481 226 G N 2.039 110.710 108.800 -0.215 0.000 2.258 226 G HA2 -0.293 3.668 3.960 0.001 0.000 0.274 226 G HA3 -0.293 3.668 3.960 0.001 0.000 0.274 226 G C 0.270 174.878 174.900 -0.487 0.000 1.021 226 G CA 1.059 45.715 45.100 -0.739 0.000 0.798 226 G HN 0.425 nan 8.290 nan 0.000 0.507 227 T N -1.381 113.092 114.554 -0.135 0.000 2.848 227 T HA 0.641 4.992 4.350 0.001 0.000 0.285 227 T C 0.353 175.099 174.700 0.077 0.000 0.995 227 T CA -1.119 60.963 62.100 -0.031 0.000 0.970 227 T CB 1.203 70.056 68.868 -0.025 0.000 0.976 227 T HN 0.572 nan 8.240 nan 0.000 0.441 228 I N 4.489 125.064 120.570 0.009 0.000 2.227 228 I HA 0.355 4.525 4.170 0.001 0.000 0.297 228 I C 0.732 176.802 176.117 -0.078 0.000 1.173 228 I CA -0.279 60.951 61.300 -0.116 0.000 1.356 228 I CB -0.694 37.127 38.000 -0.299 0.000 1.485 228 I HN 0.501 nan 8.210 nan 0.000 0.604 229 R N 3.519 123.989 120.500 -0.050 0.000 2.686 229 R HA 0.377 4.718 4.340 0.001 0.000 0.283 229 R C -1.214 175.091 176.300 0.009 0.000 0.978 229 R CA -0.703 55.400 56.100 0.004 0.000 0.897 229 R CB 2.911 33.221 30.300 0.017 0.000 1.192 229 R HN 0.280 nan 8.270 nan 0.000 0.457 238 I N 2.898 123.319 120.570 -0.249 0.000 2.202 238 I HA -0.057 4.114 4.170 0.001 0.000 0.242 238 I C 2.790 178.773 176.117 -0.224 0.000 1.091 238 I CA 1.964 63.082 61.300 -0.304 0.000 1.368 238 I CB -0.939 36.813 38.000 -0.413 0.000 1.058 238 I HN 0.200 nan 8.210 nan 0.000 0.410 239 S N 1.036 116.544 115.700 -0.319 0.000 2.402 239 S HA -0.249 4.222 4.470 0.001 0.000 0.233 239 S C 1.769 176.236 174.600 -0.222 0.000 1.030 239 S CA 1.811 59.693 58.200 -0.530 0.000 1.003 239 S CB -0.509 62.111 63.200 -0.965 0.000 0.813 239 S HN 0.497 nan 8.310 nan 0.000 0.477 240 N N 1.128 119.754 118.700 -0.122 0.000 2.135 240 N HA -0.002 4.739 4.740 0.001 0.000 0.186 240 N C 1.496 177.043 175.510 0.061 0.000 1.027 240 N CA 0.764 53.809 53.050 -0.008 0.000 0.849 240 N CB -0.439 38.035 38.487 -0.022 0.000 1.002 240 N HN 0.107 nan 8.380 nan 0.000 0.425 241 L N 0.845 122.109 121.223 0.068 0.000 2.127 241 L HA -0.031 4.310 4.340 0.001 0.000 0.211 241 L C 2.124 179.168 176.870 0.289 0.000 1.089 241 L CA 1.106 56.043 54.840 0.161 0.000 0.757 241 L CB -1.072 41.140 42.059 0.255 0.000 0.899 241 L HN 0.332 nan 8.230 nan 0.000 0.434 242 L N -0.997 120.403 121.223 0.294 0.000 2.093 242 L HA -0.199 4.142 4.340 0.001 0.000 0.208 242 L C 2.244 179.287 176.870 0.288 0.000 1.085 242 L CA 0.797 55.848 54.840 0.351 0.000 0.755 242 L CB -0.294 41.913 42.059 0.248 0.000 0.904 242 L HN 0.346 nan 8.230 nan 0.000 0.435 243 N N 0.039 118.887 118.700 0.245 0.000 2.216 243 N HA -0.079 4.662 4.740 0.001 0.000 0.183 243 N C 1.833 177.435 175.510 0.154 0.000 1.017 243 N CA 1.116 54.287 53.050 0.201 0.000 0.861 243 N CB 0.007 38.608 38.487 0.190 0.000 0.986 243 N HN 0.296 nan 8.380 nan 0.000 0.428 244 I N -0.382 120.273 120.570 0.141 0.000 2.252 244 I HA -0.275 3.895 4.170 0.001 0.000 0.245 244 I C 2.048 178.239 176.117 0.122 0.000 1.102 244 I CA 0.882 62.241 61.300 0.098 0.000 1.385 244 I CB -0.280 37.750 38.000 0.051 0.000 1.064 244 I HN 0.075 nan 8.210 nan 0.000 0.414 245 Y N 1.489 121.796 120.300 0.012 0.000 2.109 245 Y HA -0.302 4.249 4.550 0.001 0.000 0.285 245 Y C 3.069 178.991 175.900 0.037 0.000 1.131 245 Y CA 1.451 59.542 58.100 -0.015 0.000 1.121 245 Y CB -0.854 37.571 38.460 -0.058 0.000 0.987 245 Y HN 0.168 nan 8.280 nan 0.000 0.495 246 S N -1.075 114.814 115.700 0.314 0.000 2.380 246 S HA -0.255 4.216 4.470 0.001 0.000 0.229 246 S C 2.117 176.800 174.600 0.139 0.000 1.043 246 S CA 2.784 61.091 58.200 0.179 0.000 1.038 246 S CB -1.066 62.208 63.200 0.122 0.000 0.872 246 S HN 0.724 nan 8.310 nan 0.000 0.456 247 T N -0.695 113.931 114.554 0.119 0.000 3.014 247 T HA 0.221 4.572 4.350 0.001 0.000 0.263 247 T C 1.846 176.590 174.700 0.073 0.000 1.078 247 T CA 0.784 62.927 62.100 0.072 0.000 1.135 247 T CB -0.395 68.498 68.868 0.042 0.000 0.895 247 T HN 0.431 nan 8.240 nan 0.000 0.480 248 L N 1.613 122.893 121.223 0.095 0.000 2.375 248 L HA 0.170 4.511 4.340 0.001 0.000 0.215 248 L C 2.942 179.862 176.870 0.085 0.000 1.108 248 L CA 1.110 56.000 54.840 0.082 0.000 0.830 248 L CB -0.308 41.777 42.059 0.043 0.000 0.959 248 L HN 0.477 nan 8.230 nan 0.000 0.457 249 S N -1.216 114.565 115.700 0.135 0.000 2.503 249 S HA 0.144 4.615 4.470 0.001 0.000 0.215 249 S C 1.613 176.285 174.600 0.119 0.000 1.003 249 S CA 0.539 58.834 58.200 0.157 0.000 0.910 249 S CB 0.721 64.113 63.200 0.319 0.000 0.790 249 S HN 0.463 nan 8.310 nan 0.000 0.514 250 G N 0.979 109.839 108.800 0.099 0.000 2.179 250 G HA2 -0.258 3.703 3.960 0.001 0.000 0.260 250 G HA3 -0.258 3.703 3.960 0.001 0.000 0.260 250 G C -0.014 174.923 174.900 0.062 0.000 0.977 250 G CA 0.359 45.499 45.100 0.067 0.000 0.641 250 G HN 0.668 nan 8.290 nan 0.000 0.533 251 Q N 0.376 120.224 119.800 0.080 0.000 2.316 251 Q HA 0.589 4.930 4.340 0.001 0.000 0.215 251 Q C 0.588 176.613 176.000 0.041 0.000 1.020 251 Q CA 0.142 55.977 55.803 0.054 0.000 0.970 251 Q CB 1.034 29.802 28.738 0.050 0.000 1.187 251 Q HN 0.616 nan 8.270 nan 0.000 0.546 252 S N -0.568 115.147 115.700 0.024 0.000 2.578 252 S HA 0.269 4.740 4.470 0.001 0.000 0.283 252 S C 0.939 175.548 174.600 0.015 0.000 1.195 252 S CA -0.710 57.498 58.200 0.014 0.000 1.050 252 S CB 0.535 63.737 63.200 0.003 0.000 1.012 252 S HN 0.658 nan 8.310 nan 0.000 0.511 253 I N 1.954 122.529 120.570 0.009 0.000 2.208 253 I HA -0.179 3.992 4.170 0.001 0.000 0.245 253 I C 2.071 178.204 176.117 0.026 0.000 1.097 253 I CA 1.543 62.859 61.300 0.026 0.000 1.363 253 I CB -0.389 37.596 38.000 -0.024 0.000 1.051 253 I HN 0.734 nan 8.210 nan 0.000 0.413 254 E N 0.252 120.451 120.200 -0.002 0.000 2.409 254 E HA -0.229 4.121 4.350 0.001 0.000 0.198 254 E C 1.826 178.437 176.600 0.018 0.000 1.024 254 E CA 0.778 57.181 56.400 0.006 0.000 0.861 254 E CB -0.062 29.633 29.700 -0.010 0.000 0.788 254 E HN 0.539 nan 8.360 nan 0.000 0.521 255 E N 0.091 120.302 120.200 0.019 0.000 2.256 255 E HA 0.051 4.401 4.350 0.001 0.000 0.198 255 E C 1.764 178.382 176.600 0.030 0.000 0.908 255 E CA -0.064 56.347 56.400 0.018 0.000 0.915 255 E CB 0.113 29.819 29.700 0.009 0.000 0.890 255 E HN 0.155 nan 8.360 nan 0.000 0.484 256 L N 1.226 122.470 121.223 0.035 0.000 2.129 256 L HA -0.205 4.136 4.340 0.001 0.000 0.212 256 L C 2.322 179.295 176.870 0.172 0.000 1.087 256 L CA 1.408 56.296 54.840 0.080 0.000 0.757 256 L CB -0.371 41.685 42.059 -0.005 0.000 0.896 256 L HN 0.281 nan 8.230 nan 0.000 0.434 257 E N -0.187 120.071 120.200 0.098 0.000 2.051 257 E HA -0.213 4.137 4.350 0.001 0.000 0.192 257 E C 2.349 179.000 176.600 0.085 0.000 0.991 257 E CA 1.081 57.531 56.400 0.083 0.000 0.799 257 E CB 0.098 29.832 29.700 0.055 0.000 0.748 257 E HN 0.342 nan 8.360 nan 0.000 0.449 258 R N 0.268 120.801 120.500 0.056 0.000 2.075 258 R HA -0.201 4.139 4.340 0.001 0.000 0.230 258 R C 2.520 178.832 176.300 0.020 0.000 1.140 258 R CA 1.776 57.895 56.100 0.030 0.000 0.928 258 R CB -0.440 29.866 30.300 0.011 0.000 0.834 258 R HN 0.173 nan 8.270 nan 0.000 0.429 259 Q N -0.207 119.587 119.800 -0.011 0.000 2.084 259 Q HA -0.234 4.107 4.340 0.001 0.000 0.215 259 Q C 0.067 175.972 176.000 -0.158 0.000 1.020 259 Q CA 1.908 57.627 55.803 -0.139 0.000 0.887 259 Q CB -0.168 28.410 28.738 -0.267 0.000 0.975 259 Q HN 0.375 nan 8.270 nan 0.000 0.413 260 Y N 0.174 120.496 120.300 0.037 0.000 2.767 260 Y HA 0.231 4.781 4.550 0.002 0.000 0.354 260 Y C -0.666 175.245 175.900 0.018 0.000 1.292 260 Y CA -0.358 57.776 58.100 0.057 0.000 1.749 260 Y CB 0.380 38.903 38.460 0.105 0.000 1.841 260 Y HN 0.019 nan 8.280 nan 0.000 0.454 261 E N 1.107 121.360 120.200 0.089 0.000 2.167 261 E HA 0.399 4.750 4.350 0.001 0.000 0.247 261 E C 0.839 177.459 176.600 0.033 0.000 0.961 261 E CA -0.036 56.394 56.400 0.050 0.000 0.797 261 E CB 0.106 29.818 29.700 0.020 0.000 1.182 261 E HN 0.628 nan 8.360 nan 0.000 0.437 262 G N 3.638 112.455 108.800 0.029 0.000 2.153 262 G HA2 -0.274 3.687 3.960 0.001 0.000 0.252 262 G HA3 -0.274 3.687 3.960 0.001 0.000 0.252 262 G C 0.065 174.981 174.900 0.027 0.000 0.994 262 G CA 0.224 45.331 45.100 0.011 0.000 0.698 262 G HN 0.349 nan 8.290 nan 0.000 0.521 263 K N 0.721 121.168 120.400 0.078 0.000 2.295 263 K HA 0.539 4.860 4.320 0.001 0.000 0.270 263 K C 1.140 177.777 176.600 0.062 0.000 1.011 263 K CA 0.347 56.712 56.287 0.129 0.000 0.953 263 K CB 0.874 33.564 32.500 0.316 0.000 0.956 263 K HN 0.357 nan 8.250 nan 0.000 0.477 264 G N 0.453 109.275 108.800 0.037 0.000 2.532 264 G HA2 0.210 4.171 3.960 0.001 0.000 0.291 264 G HA3 0.210 4.171 3.960 0.001 0.000 0.291 264 G C 0.204 175.147 174.900 0.073 0.000 1.349 264 G CA -0.277 44.763 45.100 -0.099 0.000 1.038 264 G HN 0.443 nan 8.290 nan 0.000 0.518 265 Y N 0.515 120.836 120.300 0.035 0.000 2.263 265 Y HA 0.021 4.572 4.550 0.001 0.000 0.292 265 Y C 2.942 178.922 175.900 0.134 0.000 1.130 265 Y CA 0.590 58.731 58.100 0.069 0.000 1.179 265 Y CB -1.207 37.270 38.460 0.030 0.000 0.998 265 Y HN 0.492 nan 8.280 nan 0.000 0.532 266 G N 0.672 109.615 108.800 0.239 0.000 2.529 266 G HA2 -0.293 3.668 3.960 0.001 0.000 0.219 266 G HA3 -0.293 3.668 3.960 0.001 0.000 0.219 266 G C 1.767 176.771 174.900 0.173 0.000 1.177 266 G CA 2.647 47.847 45.100 0.167 0.000 0.773 266 G HN 0.370 nan 8.290 nan 0.000 0.573 267 V N -1.878 118.161 119.914 0.209 0.000 2.453 267 V HA 0.029 4.149 4.120 0.001 0.000 0.247 267 V C 2.433 178.709 176.094 0.304 0.000 1.048 267 V CA 1.713 64.157 62.300 0.241 0.000 1.049 267 V CB -0.977 31.010 31.823 0.274 0.000 0.672 267 V HN 0.211 nan 8.190 nan 0.000 0.457 268 F N 1.831 121.859 119.950 0.130 0.000 2.095 268 F HA -0.095 4.432 4.527 0.001 0.000 0.298 268 F C 2.430 178.238 175.800 0.013 0.000 1.104 268 F CA 2.108 60.051 58.000 -0.096 0.000 1.232 268 F CB -0.304 38.548 39.000 -0.247 0.000 0.987 268 F HN 0.011 nan 8.300 nan 0.000 0.475 269 K N -0.132 120.323 120.400 0.091 0.000 2.148 269 K HA -0.080 4.241 4.320 0.001 0.000 0.204 269 K C 2.239 178.800 176.600 -0.065 0.000 1.050 269 K CA 1.016 57.291 56.287 -0.021 0.000 0.942 269 K CB -0.432 32.109 32.500 0.070 0.000 0.724 269 K HN 0.357 nan 8.250 nan 0.000 0.446 270 A N 1.671 124.493 122.820 0.003 0.000 1.929 270 A HA -0.156 4.165 4.320 0.001 0.000 0.216 270 A C 1.660 179.222 177.584 -0.036 0.000 1.176 270 A CA 1.481 53.516 52.037 -0.003 0.000 0.628 270 A CB -0.215 18.812 19.000 0.045 0.000 0.816 270 A HN 0.127 nan 8.150 nan 0.000 0.444 271 D N -0.294 120.103 120.400 -0.005 0.000 2.097 271 D HA -0.121 4.520 4.640 0.001 0.000 0.197 271 D C 1.909 178.030 176.300 -0.297 0.000 0.984 271 D CA 1.242 55.238 54.000 -0.007 0.000 0.826 271 D CB -0.404 40.571 40.800 0.293 0.000 0.973 271 D HN 0.292 nan 8.370 nan 0.000 0.460 272 L N 1.427 122.352 121.223 -0.498 0.000 1.990 272 L HA -0.166 4.175 4.340 0.001 0.000 0.213 272 L C 2.162 178.783 176.870 -0.416 0.000 1.072 272 L CA 2.148 56.550 54.840 -0.730 0.000 0.755 272 L CB -1.109 40.581 42.059 -0.614 0.000 0.889 272 L HN -0.011 nan 8.230 nan 0.000 0.432 273 A N -1.352 121.316 122.820 -0.254 0.000 1.986 273 A HA -0.244 4.076 4.320 0.001 0.000 0.220 273 A C 2.141 179.636 177.584 -0.147 0.000 1.171 273 A CA 1.787 53.726 52.037 -0.164 0.000 0.640 273 A CB -0.526 18.411 19.000 -0.105 0.000 0.811 273 A HN 0.645 nan 8.150 nan 0.000 0.451 274 Q N -0.682 119.027 119.800 -0.150 0.000 2.187 274 Q HA -0.060 4.281 4.340 0.001 0.000 0.199 274 Q C 2.381 178.304 176.000 -0.129 0.000 0.957 274 Q CA 1.557 57.293 55.803 -0.111 0.000 0.857 274 Q CB -0.831 27.863 28.738 -0.072 0.000 0.929 274 Q HN 0.723 nan 8.270 nan 0.000 0.453 275 V N -1.407 118.382 119.914 -0.209 0.000 2.548 275 V HA -0.103 4.018 4.120 0.001 0.000 0.249 275 V C 2.033 178.037 176.094 -0.149 0.000 1.055 275 V CA 1.148 63.333 62.300 -0.192 0.000 1.065 275 V CB -0.393 31.252 31.823 -0.297 0.000 0.681 275 V HN 0.067 nan 8.190 nan 0.000 0.462 276 V N 0.544 120.356 119.914 -0.169 0.000 2.323 276 V HA -0.145 3.976 4.120 0.001 0.000 0.244 276 V C 2.559 178.592 176.094 -0.103 0.000 1.041 276 V CA 2.442 64.667 62.300 -0.125 0.000 1.025 276 V CB -0.498 31.249 31.823 -0.126 0.000 0.656 276 V HN 0.493 nan 8.190 nan 0.000 0.451 277 I N -0.098 120.415 120.570 -0.097 0.000 2.286 277 I HA -0.184 3.986 4.170 0.001 0.000 0.248 277 I C 2.569 178.650 176.117 -0.061 0.000 1.115 277 I CA 1.234 62.490 61.300 -0.073 0.000 1.392 277 I CB -0.393 37.570 38.000 -0.063 0.000 1.065 277 I HN 0.322 nan 8.210 nan 0.000 0.418 278 E N 0.330 120.494 120.200 -0.061 0.000 2.208 278 E HA -0.110 4.241 4.350 0.001 0.000 0.193 278 E C 2.184 178.761 176.600 -0.040 0.000 0.988 278 E CA 1.090 57.464 56.400 -0.042 0.000 0.828 278 E CB -0.359 29.319 29.700 -0.037 0.000 0.763 278 E HN 0.402 nan 8.360 nan 0.000 0.478 279 T N 1.075 115.595 114.554 -0.056 0.000 2.851 279 T HA 0.059 4.410 4.350 0.001 0.000 0.262 279 T C 1.916 176.550 174.700 -0.111 0.000 1.043 279 T CA 0.491 62.556 62.100 -0.059 0.000 1.140 279 T CB 0.030 68.868 68.868 -0.050 0.000 0.872 279 T HN 0.086 nan 8.240 nan 0.000 0.446 280 L N 0.591 121.738 121.223 -0.127 0.000 2.341 280 L HA 0.150 4.491 4.340 0.001 0.000 0.214 280 L C 2.795 179.614 176.870 -0.085 0.000 1.115 280 L CA 0.524 55.274 54.840 -0.150 0.000 0.820 280 L CB -0.508 41.465 42.059 -0.144 0.000 0.944 280 L HN 0.156 nan 8.230 nan 0.000 0.452 281 R N 1.185 121.655 120.500 -0.050 0.000 2.083 281 R HA -0.156 4.185 4.340 0.001 0.000 0.237 281 R C -0.493 175.814 176.300 0.012 0.000 1.137 281 R CA 1.820 57.912 56.100 -0.013 0.000 0.951 281 R CB -1.072 29.222 30.300 -0.009 0.000 0.851 281 R HN 0.254 nan 8.270 nan 0.000 0.434 282 P HA -0.072 nan 4.420 nan 0.000 0.220 282 P C 1.534 178.861 177.300 0.045 0.000 1.152 282 P CA 1.139 64.257 63.100 0.030 0.000 0.812 282 P CB -0.110 31.604 31.700 0.024 0.000 0.792 283 I N -0.163 120.409 120.570 0.002 0.000 2.179 283 I HA -0.246 3.925 4.170 0.001 0.000 0.242 283 I C 2.756 178.901 176.117 0.046 0.000 1.088 283 I CA 1.587 62.884 61.300 -0.005 0.000 1.357 283 I CB -0.726 37.193 38.000 -0.135 0.000 1.051 283 I HN -0.038 nan 8.210 nan 0.000 0.409 284 Q N 0.357 120.170 119.800 0.020 0.000 2.167 284 Q HA -0.238 4.102 4.340 0.001 0.000 0.202 284 Q C 2.087 178.202 176.000 0.192 0.000 0.970 284 Q CA 1.417 57.259 55.803 0.066 0.000 0.855 284 Q CB 0.034 28.802 28.738 0.051 0.000 0.911 284 Q HN 0.433 nan 8.270 nan 0.000 0.438 285 E N 0.165 120.462 120.200 0.161 0.000 2.051 285 E HA -0.202 4.148 4.350 0.001 0.000 0.192 285 E C 1.898 178.621 176.600 0.204 0.000 0.991 285 E CA 1.302 57.809 56.400 0.178 0.000 0.799 285 E CB 0.162 29.924 29.700 0.104 0.000 0.748 285 E HN 0.247 nan 8.360 nan 0.000 0.449 286 R N -0.733 119.890 120.500 0.205 0.000 2.115 286 R HA -0.113 4.228 4.340 0.001 0.000 0.226 286 R C 2.280 178.755 176.300 0.291 0.000 1.100 286 R CA 1.109 57.373 56.100 0.274 0.000 0.980 286 R CB -0.526 29.972 30.300 0.330 0.000 0.875 286 R HN 0.254 nan 8.270 nan 0.000 0.445 287 Y N 1.678 122.050 120.300 0.119 0.000 2.151 287 Y HA -0.305 4.246 4.550 0.001 0.000 0.284 287 Y C 1.729 177.613 175.900 -0.027 0.000 1.166 287 Y CA 1.794 59.903 58.100 0.014 0.000 1.163 287 Y CB -0.352 37.996 38.460 -0.185 0.000 0.974 287 Y HN 0.142 nan 8.280 nan 0.000 0.511 288 H N -2.510 116.573 119.070 0.022 0.000 2.436 288 H HA -0.060 4.497 4.556 0.001 0.000 0.294 288 H C 1.992 177.281 175.328 -0.065 0.000 1.048 288 H CA 1.219 57.223 56.048 -0.073 0.000 1.353 288 H CB -0.158 29.635 29.762 0.051 0.000 1.414 288 H HN 0.616 nan 8.280 nan 0.000 0.536 289 H N -0.786 118.284 119.070 -0.001 0.000 2.389 289 H HA -0.096 4.461 4.556 0.001 0.000 0.299 289 H C 0.523 175.724 175.328 -0.212 0.000 1.081 289 H CA 0.586 56.545 56.048 -0.147 0.000 1.345 289 H CB -0.451 29.159 29.762 -0.253 0.000 1.393 289 H HN 0.272 nan 8.280 nan 0.000 0.520 293 S N 0.516 116.198 115.700 -0.030 0.000 2.586 293 S HA 0.210 4.681 4.470 0.001 0.000 0.274 293 S C 0.756 175.376 174.600 0.032 0.000 1.281 293 S CA -0.258 57.933 58.200 -0.016 0.000 1.035 293 S CB 1.642 64.779 63.200 -0.106 0.000 0.962 293 S HN 0.212 nan 8.310 nan 0.000 0.512 294 E N 1.031 121.252 120.200 0.035 0.000 2.435 294 E HA 0.017 4.367 4.350 0.001 0.000 0.195 294 E C 1.315 177.965 176.600 0.083 0.000 1.029 294 E CA 0.159 56.589 56.400 0.049 0.000 0.865 294 E CB 0.149 29.869 29.700 0.033 0.000 0.833 294 E HN 0.671 nan 8.360 nan 0.000 0.510 295 E N 0.229 120.498 120.200 0.114 0.000 2.358 295 E HA -0.120 4.231 4.350 0.001 0.000 0.195 295 E C 1.825 178.629 176.600 0.340 0.000 1.010 295 E CA 0.154 56.671 56.400 0.195 0.000 0.856 295 E CB 0.224 30.020 29.700 0.162 0.000 0.795 295 E HN 0.235 nan 8.360 nan 0.000 0.504 296 L N 1.167 122.592 121.223 0.337 0.000 2.093 296 L HA -0.116 4.225 4.340 0.001 0.000 0.208 296 L C 1.647 178.560 176.870 0.072 0.000 1.085 296 L CA 1.663 56.639 54.840 0.227 0.000 0.755 296 L CB -0.080 42.090 42.059 0.185 0.000 0.904 296 L HN -0.095 nan 8.230 nan 0.000 0.435 297 D N -0.721 119.722 120.400 0.073 0.000 2.269 297 D HA -0.086 4.555 4.640 0.001 0.000 0.208 297 D C 2.107 178.435 176.300 0.046 0.000 0.963 297 D CA 0.644 54.668 54.000 0.041 0.000 0.864 297 D CB 0.197 41.018 40.800 0.036 0.000 0.936 297 D HN 0.455 nan 8.370 nan 0.000 0.505 298 R N 0.129 120.670 120.500 0.069 0.000 2.127 298 R HA 0.037 4.378 4.340 0.001 0.000 0.217 298 R C 2.339 178.676 176.300 0.062 0.000 1.074 298 R CA 0.291 56.431 56.100 0.066 0.000 0.991 298 R CB -0.199 30.148 30.300 0.078 0.000 0.895 298 R HN 0.039 nan 8.270 nan 0.000 0.450 299 V N 1.957 121.912 119.914 0.068 0.000 2.343 299 V HA -0.204 3.917 4.120 0.001 0.000 0.247 299 V C 2.301 178.402 176.094 0.011 0.000 1.051 299 V CA 1.645 63.964 62.300 0.032 0.000 1.036 299 V CB -0.341 31.461 31.823 -0.035 0.000 0.654 299 V HN 0.228 nan 8.190 nan 0.000 0.451 300 L N -0.590 120.636 121.223 0.005 0.000 2.109 300 L HA -0.107 4.234 4.340 0.001 0.000 0.207 300 L C 2.294 179.194 176.870 0.050 0.000 1.086 300 L CA 1.216 56.069 54.840 0.022 0.000 0.760 300 L CB -0.637 41.422 42.059 -0.001 0.000 0.910 300 L HN 0.289 nan 8.230 nan 0.000 0.437 301 D N -0.002 120.423 120.400 0.041 0.000 2.144 301 D HA -0.207 4.434 4.640 0.001 0.000 0.199 301 D C 2.108 178.432 176.300 0.041 0.000 0.984 301 D CA 1.115 55.140 54.000 0.042 0.000 0.834 301 D CB 0.112 40.934 40.800 0.037 0.000 0.955 301 D HN 0.185 nan 8.370 nan 0.000 0.465 302 E N -0.360 119.862 120.200 0.038 0.000 2.158 302 E HA 0.019 4.369 4.350 0.001 0.000 0.191 302 E C 2.047 178.660 176.600 0.021 0.000 0.982 302 E CA 0.971 57.389 56.400 0.029 0.000 0.823 302 E CB -0.361 29.358 29.700 0.031 0.000 0.766 302 E HN 0.256 nan 8.360 nan 0.000 0.468 303 G N -0.007 108.817 108.800 0.039 0.000 2.403 303 G HA2 -0.156 3.805 3.960 0.001 0.000 0.216 303 G HA3 -0.156 3.805 3.960 0.001 0.000 0.216 303 G C 1.608 176.508 174.900 -0.001 0.000 1.154 303 G CA 0.666 45.794 45.100 0.046 0.000 0.784 303 G HN 0.373 nan 8.290 nan 0.000 0.538 304 A N 0.690 123.547 122.820 0.062 0.000 1.929 304 A HA 0.079 4.400 4.320 0.001 0.000 0.216 304 A C 2.099 179.678 177.584 -0.008 0.000 1.176 304 A CA 1.663 53.725 52.037 0.042 0.000 0.628 304 A CB -0.322 18.748 19.000 0.116 0.000 0.816 304 A HN 0.386 nan 8.150 nan 0.000 0.444 305 E N -0.023 120.182 120.200 0.009 0.000 2.085 305 E HA -0.209 4.142 4.350 0.001 0.000 0.194 305 E C 2.017 178.616 176.600 -0.002 0.000 0.994 305 E CA 1.432 57.837 56.400 0.009 0.000 0.801 305 E CB -0.120 29.589 29.700 0.015 0.000 0.743 305 E HN 0.579 nan 8.360 nan 0.000 0.453 306 K N 0.052 120.440 120.400 -0.020 0.000 2.062 306 K HA -0.056 4.264 4.320 0.001 0.000 0.205 306 K C 2.163 178.767 176.600 0.007 0.000 1.051 306 K CA 0.924 57.205 56.287 -0.011 0.000 0.941 306 K CB -0.064 32.417 32.500 -0.032 0.000 0.719 306 K HN 0.018 nan 8.250 nan 0.000 0.440 307 A N 1.688 124.445 122.820 -0.105 0.000 1.930 307 A HA -0.184 4.137 4.320 0.001 0.000 0.217 307 A C 1.808 179.437 177.584 0.074 0.000 1.175 307 A CA 1.679 53.661 52.037 -0.092 0.000 0.627 307 A CB -0.686 17.785 19.000 -0.882 0.000 0.815 307 A HN 0.320 nan 8.150 nan 0.000 0.443 308 N N -1.025 117.684 118.700 0.015 0.000 2.166 308 N HA -0.146 4.595 4.740 0.001 0.000 0.186 308 N C 2.100 177.622 175.510 0.019 0.000 1.019 308 N CA 0.944 54.015 53.050 0.035 0.000 0.856 308 N CB -0.111 38.396 38.487 0.033 0.000 0.993 308 N HN 0.328 nan 8.380 nan 0.000 0.426 309 R N 0.651 121.167 120.500 0.026 0.000 2.082 309 R HA -0.125 4.216 4.340 0.001 0.000 0.234 309 R C 1.944 178.254 176.300 0.017 0.000 1.136 309 R CA 1.394 57.507 56.100 0.022 0.000 0.935 309 R CB -0.766 29.553 30.300 0.031 0.000 0.842 309 R HN 0.131 nan 8.270 nan 0.000 0.430 310 V N 0.773 120.721 119.914 0.056 0.000 2.261 310 V HA -0.226 3.894 4.120 0.001 0.000 0.246 310 V C 2.529 178.554 176.094 -0.116 0.000 1.047 310 V CA 1.983 64.304 62.300 0.034 0.000 1.015 310 V CB -0.897 31.041 31.823 0.192 0.000 0.642 310 V HN 0.465 nan 8.190 nan 0.000 0.446 311 A N -1.057 121.652 122.820 -0.185 0.000 1.969 311 A HA -0.184 4.137 4.320 0.001 0.000 0.218 311 A C 2.491 179.946 177.584 -0.214 0.000 1.169 311 A CA 2.040 53.850 52.037 -0.379 0.000 0.635 311 A CB -0.599 18.140 19.000 -0.434 0.000 0.810 311 A HN 0.455 nan 8.150 nan 0.000 0.445 312 S N -0.683 114.951 115.700 -0.110 0.000 2.368 312 S HA -0.042 4.428 4.470 0.001 0.000 0.224 312 S C 1.234 175.786 174.600 -0.079 0.000 1.029 312 S CA 0.930 59.086 58.200 -0.074 0.000 0.988 312 S CB -0.237 62.943 63.200 -0.034 0.000 0.838 312 S HN 0.693 nan 8.310 nan 0.000 0.462 316 R N 1.173 121.627 120.500 -0.078 0.000 2.080 316 R HA -0.084 4.257 4.340 0.001 0.000 0.236 316 R C 1.027 177.289 176.300 -0.064 0.000 1.137 316 R CA 1.436 57.501 56.100 -0.058 0.000 0.943 316 R CB -0.120 30.149 30.300 -0.051 0.000 0.846 316 R HN 0.450 nan 8.270 nan 0.000 0.431 320 Q N 2.365 122.144 119.800 -0.035 0.000 2.050 320 Q HA 0.035 4.375 4.340 0.001 0.000 0.202 320 Q C 0.944 176.931 176.000 -0.022 0.000 0.980 320 Q CA 1.759 57.547 55.803 -0.024 0.000 0.840 320 Q CB -0.130 28.592 28.738 -0.026 0.000 0.898 320 Q HN 0.268 nan 8.270 nan 0.000 0.424 324 L N 1.459 122.689 121.223 0.012 0.000 2.331 324 L HA 0.511 4.852 4.340 0.001 0.000 0.278 324 L C 1.543 178.422 176.870 0.015 0.000 1.106 324 L CA 0.935 55.789 54.840 0.023 0.000 0.824 324 L CB 0.958 43.036 42.059 0.032 0.000 1.142 324 L HN 0.525 nan 8.230 nan 0.000 0.443 325 G N 4.611 113.421 108.800 0.017 0.000 2.561 325 G HA2 -0.271 3.689 3.960 0.001 0.000 0.289 325 G HA3 -0.271 3.689 3.960 0.001 0.000 0.289 325 G C -0.051 174.853 174.900 0.006 0.000 1.169 325 G CA 0.095 45.201 45.100 0.010 0.000 0.980 325 G HN 0.672 nan 8.290 nan 0.000 0.550 326 R N 0.000 120.501 120.500 0.002 0.000 2.786 326 R HA 0.000 4.341 4.340 0.001 0.000 0.208 326 R CA 0.000 56.100 56.100 0.001 0.000 0.921 326 R CB 0.000 30.300 30.300 0.000 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535