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 2aua_1_B DATA FIRST_RESID -20 DATA SEQUENCE HHHHSSGVDL GTENLYFQSX AXNETEFYAY HIVTRKKXHI GQXIPFXXNQ DATA SEQUENCE HNTLYHFFFE REQLNANGED GIQILNNHYK NDELHINNEN AKVVISYXDQ DATA SEQUENCE TIRAARETIV EXVRLQEFPE YPSRLSCLYA AKSYEDALKW KALFDSYNRE DATA SEQUENCE VLQIVKLRVI GSSFEGDGNL LPKEDGIPFS QKIEQARKYW KGNXXXELPE DATA SEQUENCE LLINGEIEVV EIIDDF 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 -20 H HA 0.000 nan 4.556 nan 0.000 0.296 -20 H C 0.000 175.220 175.328 -0.180 0.000 0.993 -20 H CA 0.000 56.026 56.048 -0.036 0.000 1.023 -20 H CB 0.000 29.700 29.762 -0.104 0.000 1.292 -19 H N 0.306 119.228 119.070 -0.247 0.000 2.569 -19 H HA 0.580 5.136 4.556 0.000 0.000 0.357 -19 H C -0.220 174.761 175.328 -0.578 0.000 1.153 -19 H CA -0.212 55.654 56.048 -0.303 0.000 1.193 -19 H CB 1.264 30.963 29.762 -0.106 0.000 1.602 -19 H HN 0.380 nan 8.280 nan 0.000 0.523 -18 H N 0.291 119.424 119.070 0.105 0.000 2.895 -18 H HA 0.138 4.694 4.556 0.000 0.000 0.373 -18 H C -0.638 174.766 175.328 0.127 0.000 1.174 -18 H CA -0.675 55.429 56.048 0.093 0.000 1.144 -18 H CB 1.928 31.704 29.762 0.024 0.000 1.793 -18 H HN 0.643 nan 8.280 nan 0.000 0.551 -17 H N 1.879 121.051 119.070 0.169 0.000 2.646 -17 H HA 0.149 4.705 4.556 -0.000 0.000 0.325 -17 H C -0.452 174.953 175.328 0.128 0.000 1.075 -17 H CA -0.169 55.951 56.048 0.119 0.000 1.421 -17 H CB 0.864 30.674 29.762 0.080 0.000 1.461 -17 H HN 0.626 nan 8.280 nan 0.000 0.525 -16 S N 3.473 118.928 115.700 -0.410 0.000 2.525 -16 S HA 0.308 4.778 4.470 -0.000 0.000 0.290 -16 S C -0.097 174.221 174.600 -0.470 0.000 1.152 -16 S CA -0.891 57.168 58.200 -0.236 0.000 1.072 -16 S CB 1.280 64.433 63.200 -0.077 0.000 1.027 -16 S HN 0.673 nan 8.310 nan 0.000 0.500 -15 S N 2.190 117.817 115.700 -0.121 0.000 2.548 -15 S HA 0.452 4.922 4.470 -0.000 0.000 0.277 -15 S C 1.453 176.021 174.600 -0.053 0.000 1.315 -15 S CA -0.369 57.824 58.200 -0.012 0.000 1.050 -15 S CB 0.667 63.917 63.200 0.084 0.000 0.918 -15 S HN 1.100 nan 8.310 nan 0.000 0.497 -14 G N 1.889 110.681 108.800 -0.012 0.000 2.469 -14 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 -14 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 -14 G C 1.177 176.056 174.900 -0.035 0.000 1.150 -14 G CA 0.970 46.054 45.100 -0.026 0.000 0.763 -14 G HN 0.706 nan 8.290 nan 0.000 0.561 -13 V N 1.350 121.256 119.914 -0.014 0.000 2.380 -13 V HA -0.183 3.937 4.120 -0.000 0.000 0.251 -13 V C 2.289 178.358 176.094 -0.042 0.000 1.063 -13 V CA 2.170 64.460 62.300 -0.016 0.000 1.055 -13 V CB -0.329 31.497 31.823 0.005 0.000 0.657 -13 V HN 0.348 nan 8.190 nan 0.000 0.455 -12 D N -0.295 120.065 120.400 -0.066 0.000 2.347 -12 D HA 0.096 4.736 4.640 -0.000 0.000 0.215 -12 D C 0.782 176.961 176.300 -0.202 0.000 0.976 -12 D CA 0.257 54.181 54.000 -0.127 0.000 0.884 -12 D CB 0.047 40.759 40.800 -0.146 0.000 0.915 -12 D HN 0.347 nan 8.370 nan 0.000 0.526 -11 L N 0.082 121.208 121.223 -0.163 0.000 2.410 -11 L HA 0.276 4.616 4.340 -0.000 0.000 0.273 -11 L C 1.663 178.461 176.870 -0.120 0.000 1.152 -11 L CA 0.276 55.018 54.840 -0.164 0.000 0.855 -11 L CB 1.007 42.993 42.059 -0.122 0.000 1.129 -11 L HN 0.147 nan 8.230 nan 0.000 0.463 -10 G N 1.464 110.189 108.800 -0.125 0.000 2.254 -10 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.225 -10 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.225 -10 G C 0.380 175.231 174.900 -0.082 0.000 1.003 -10 G CA 0.104 45.153 45.100 -0.086 0.000 0.622 -10 G HN 0.708 nan 8.290 nan 0.000 0.507 -9 T N -1.135 113.358 114.554 -0.101 0.000 2.898 -9 T HA 0.599 4.949 4.350 -0.000 0.000 0.301 -9 T C 0.498 175.147 174.700 -0.084 0.000 1.049 -9 T CA 0.617 62.670 62.100 -0.079 0.000 1.095 -9 T CB 1.740 70.565 68.868 -0.073 0.000 0.976 -9 T HN 0.296 nan 8.240 nan 0.000 0.539 -8 E N 0.785 120.958 120.200 -0.046 0.000 2.685 -8 E HA 0.143 4.493 4.350 -0.000 0.000 0.208 -8 E C 0.035 176.634 176.600 -0.001 0.000 0.996 -8 E CA -0.457 55.923 56.400 -0.032 0.000 1.054 -8 E CB 0.084 29.771 29.700 -0.021 0.000 1.075 -8 E HN 0.850 nan 8.360 nan 0.000 0.460 -7 N N -0.397 118.310 118.700 0.011 0.000 2.483 -7 N HA 0.189 4.928 4.740 -0.000 0.000 0.269 -7 N C 0.682 176.267 175.510 0.124 0.000 1.209 -7 N CA -0.482 52.608 53.050 0.066 0.000 0.969 -7 N CB 1.296 39.833 38.487 0.084 0.000 1.173 -7 N HN -0.091 nan 8.380 nan 0.000 0.475 -6 L N -0.745 120.574 121.223 0.159 0.000 2.189 -6 L HA 0.073 4.413 4.340 -0.000 0.000 0.199 -6 L C 0.546 177.571 176.870 0.259 0.000 1.074 -6 L CA 0.240 55.199 54.840 0.198 0.000 0.783 -6 L CB -0.243 41.896 42.059 0.132 0.000 0.955 -6 L HN 0.638 nan 8.230 nan 0.000 0.460 -5 Y N 2.032 122.392 120.300 0.100 0.000 2.613 -5 Y HA 0.086 4.636 4.550 0.000 0.000 0.354 -5 Y C -0.169 175.796 175.900 0.109 0.000 1.063 -5 Y CA -0.927 57.192 58.100 0.030 0.000 1.384 -5 Y CB -0.121 38.334 38.460 -0.008 0.000 1.199 -5 Y HN 0.126 nan 8.280 nan 0.000 0.517 -4 F N 3.589 123.343 119.950 -0.326 0.000 2.739 -4 F HA 0.504 5.030 4.527 -0.000 0.000 0.345 -4 F C 0.375 175.941 175.800 -0.390 0.000 1.373 -4 F CA -0.695 57.158 58.000 -0.245 0.000 1.160 -4 F CB -0.067 38.856 39.000 -0.127 0.000 1.137 -4 F HN 0.282 nan 8.300 nan 0.000 0.524 -3 Q N 0.654 119.889 119.800 -0.942 0.000 1.808 -3 Q HA 0.205 4.545 4.340 -0.000 0.000 0.286 -3 Q C 1.027 176.830 176.000 -0.328 0.000 0.955 -3 Q CA 1.261 56.584 55.803 -0.801 0.000 0.877 -3 Q CB -0.446 27.687 28.738 -1.008 0.000 0.917 -3 Q HN 0.610 nan 8.270 nan 0.000 0.436 3 E N 2.034 122.241 120.200 0.012 0.000 2.366 3 E HA 0.170 4.520 4.350 -0.000 0.000 0.266 3 E C 0.326 176.952 176.600 0.043 0.000 1.051 3 E CA 0.440 56.850 56.400 0.018 0.000 0.884 3 E CB 1.155 30.856 29.700 0.002 0.000 1.006 3 E HN 0.208 nan 8.360 nan 0.000 0.417 4 T N -0.931 113.676 114.554 0.087 0.000 2.942 4 T HA 0.618 4.968 4.350 -0.000 0.000 0.289 4 T C -0.231 174.555 174.700 0.144 0.000 1.044 4 T CA -0.983 61.202 62.100 0.141 0.000 1.023 4 T CB 1.702 70.689 68.868 0.199 0.000 1.123 4 T HN 0.273 nan 8.240 nan 0.000 0.512 5 E N 0.796 121.064 120.200 0.113 0.000 2.224 5 E HA 0.623 4.973 4.350 -0.000 0.000 0.265 5 E C -1.326 175.276 176.600 0.003 0.000 0.878 5 E CA -0.782 55.583 56.400 -0.058 0.000 0.759 5 E CB 1.780 31.413 29.700 -0.112 0.000 1.164 5 E HN 0.705 nan 8.360 nan 0.000 0.414 6 F N -0.569 119.245 119.950 -0.227 0.000 2.741 6 F HA 0.477 5.004 4.527 -0.000 0.000 0.311 6 F C -1.642 173.991 175.800 -0.279 0.000 1.149 6 F CA -1.274 56.582 58.000 -0.240 0.000 0.930 6 F CB 0.764 39.710 39.000 -0.090 0.000 1.312 6 F HN 0.249 nan 8.300 nan 0.000 0.450 7 Y N 1.341 121.709 120.300 0.114 0.000 2.310 7 Y HA 0.748 5.298 4.550 -0.000 0.000 0.326 7 Y C 0.481 176.430 175.900 0.081 0.000 1.151 7 Y CA -0.427 57.647 58.100 -0.045 0.000 1.195 7 Y CB 1.629 40.045 38.460 -0.074 0.000 1.210 7 Y HN 0.971 nan 8.280 nan 0.000 0.483 8 A N 2.054 124.902 122.820 0.047 0.000 2.530 8 A HA 0.818 5.138 4.320 -0.000 0.000 0.288 8 A C -2.200 175.221 177.584 -0.273 0.000 1.172 8 A CA -0.757 51.328 52.037 0.080 0.000 0.733 8 A CB 1.086 20.242 19.000 0.261 0.000 1.320 8 A HN 0.671 nan 8.150 nan 0.000 0.419 9 Y N -0.494 119.933 120.300 0.213 0.000 2.409 9 Y HA 0.608 5.158 4.550 -0.000 0.000 0.343 9 Y C -0.162 175.871 175.900 0.221 0.000 0.973 9 Y CA -0.136 58.089 58.100 0.207 0.000 1.064 9 Y CB 2.158 40.752 38.460 0.222 0.000 1.207 9 Y HN 0.874 nan 8.280 nan 0.000 0.452 10 H N 2.731 121.917 119.070 0.192 0.000 2.667 10 H HA 0.508 5.064 4.556 -0.000 0.000 0.353 10 H C -1.423 173.954 175.328 0.081 0.000 1.072 10 H CA -0.725 55.382 56.048 0.099 0.000 1.214 10 H CB 0.948 30.746 29.762 0.060 0.000 1.600 10 H HN 0.540 nan 8.280 nan 0.000 0.527 11 I N 6.508 126.775 120.570 -0.506 0.000 2.337 11 I HA 0.111 4.281 4.170 -0.000 0.000 0.291 11 I C -0.169 175.592 176.117 -0.594 0.000 1.046 11 I CA -0.391 60.639 61.300 -0.449 0.000 1.324 11 I CB 0.803 38.456 38.000 -0.579 0.000 1.409 11 I HN 0.368 nan 8.210 nan 0.000 0.494 12 V N 7.150 126.926 119.914 -0.230 0.000 2.407 12 V HA 0.343 4.463 4.120 -0.000 0.000 0.278 12 V C 1.015 177.118 176.094 0.016 0.000 1.037 12 V CA -0.117 62.144 62.300 -0.066 0.000 0.900 12 V CB 1.349 33.216 31.823 0.072 0.000 0.983 12 V HN 0.933 nan 8.190 nan 0.000 0.459 13 T N 1.153 115.740 114.554 0.055 0.000 3.010 13 T HA 0.107 4.457 4.350 -0.000 0.000 0.253 13 T C 1.476 176.231 174.700 0.093 0.000 0.939 13 T CA 0.029 62.184 62.100 0.093 0.000 0.910 13 T CB 0.177 69.126 68.868 0.136 0.000 1.226 13 T HN 0.423 nan 8.240 nan 0.000 0.508 14 R N 2.620 123.181 120.500 0.101 0.000 2.046 14 R HA 0.203 4.543 4.340 -0.000 0.000 0.223 14 R C -0.004 176.351 176.300 0.090 0.000 1.179 14 R CA 0.914 57.073 56.100 0.099 0.000 0.952 14 R CB 0.168 30.538 30.300 0.117 0.000 0.843 14 R HN 0.499 nan 8.270 nan 0.000 0.439 15 K N 0.316 120.773 120.400 0.096 0.000 2.523 15 K HA 0.318 4.638 4.320 -0.000 0.000 0.257 15 K C -1.274 175.383 176.600 0.095 0.000 0.932 15 K CA -0.960 55.380 56.287 0.088 0.000 0.812 15 K CB 2.440 34.987 32.500 0.079 0.000 1.326 15 K HN -0.140 nan 8.250 nan 0.000 0.433 19 I N 1.898 122.542 120.570 0.123 0.000 2.741 19 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 19 I C 1.498 177.659 176.117 0.072 0.000 1.192 19 I CA 2.126 63.459 61.300 0.055 0.000 1.426 19 I CB -0.189 37.839 38.000 0.047 0.000 1.367 19 I HN 1.213 nan 8.210 nan 0.000 0.563 20 G N 4.259 113.056 108.800 -0.004 0.000 2.176 20 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.253 20 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.253 20 G C 0.403 175.280 174.900 -0.040 0.000 0.979 20 G CA 0.395 45.495 45.100 0.000 0.000 0.641 20 G HN 0.817 nan 8.290 nan 0.000 0.530 24 P HA 0.457 nan 4.420 nan 0.000 0.296 24 P C -0.727 176.569 177.300 -0.006 0.000 1.301 24 P CA -0.483 62.608 63.100 -0.014 0.000 0.862 24 P CB 0.759 32.404 31.700 -0.091 0.000 1.046 29 Q N 0.626 120.162 119.800 -0.441 0.000 2.312 29 Q HA 0.323 4.663 4.340 -0.000 0.000 0.263 29 Q C -1.287 174.505 176.000 -0.346 0.000 0.995 29 Q CA -0.455 55.121 55.803 -0.379 0.000 0.853 29 Q CB 1.972 30.535 28.738 -0.293 0.000 1.300 29 Q HN 0.282 nan 8.270 nan 0.000 0.448 30 H N 0.972 119.920 119.070 -0.205 0.000 2.551 30 H HA 0.122 4.678 4.556 -0.000 0.000 0.358 30 H C 0.101 175.396 175.328 -0.055 0.000 1.151 30 H CA -0.443 55.467 56.048 -0.230 0.000 1.374 30 H CB 0.834 30.301 29.762 -0.493 0.000 1.473 30 H HN 0.609 nan 8.280 nan 0.000 0.574 31 N N -0.172 118.639 118.700 0.185 0.000 2.604 31 N HA 0.091 4.831 4.740 -0.000 0.000 0.297 31 N C 0.695 176.333 175.510 0.212 0.000 1.266 31 N CA -0.712 52.444 53.050 0.177 0.000 0.961 31 N CB -0.036 38.568 38.487 0.196 0.000 1.166 31 N HN 0.430 nan 8.380 nan 0.000 0.601 32 T N -0.284 114.387 114.554 0.196 0.000 2.788 32 T HA -0.074 4.275 4.350 -0.000 0.000 0.268 32 T C 1.566 176.411 174.700 0.241 0.000 1.044 32 T CA 1.032 63.264 62.100 0.220 0.000 1.139 32 T CB -0.444 68.586 68.868 0.271 0.000 0.867 32 T HN 0.462 nan 8.240 nan 0.000 0.454 33 L N -0.229 121.078 121.223 0.139 0.000 2.046 33 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 33 L C 2.265 179.123 176.870 -0.020 0.000 1.077 33 L CA 1.608 56.379 54.840 -0.114 0.000 0.747 33 L CB -0.429 41.602 42.059 -0.047 0.000 0.896 33 L HN 0.306 nan 8.230 nan 0.000 0.432 34 Y N -0.205 120.111 120.300 0.027 0.000 2.128 34 Y HA -0.384 4.166 4.550 -0.000 0.000 0.284 34 Y C 2.681 178.633 175.900 0.086 0.000 1.154 34 Y CA 2.270 60.357 58.100 -0.021 0.000 1.149 34 Y CB -0.442 37.868 38.460 -0.250 0.000 0.976 34 Y HN 0.479 nan 8.280 nan 0.000 0.505 35 H N -0.850 118.263 119.070 0.072 0.000 2.290 35 H HA -0.219 4.337 4.556 -0.000 0.000 0.298 35 H C 1.822 176.995 175.328 -0.257 0.000 1.087 35 H CA 2.600 58.561 56.048 -0.145 0.000 1.291 35 H CB -0.763 28.818 29.762 -0.301 0.000 1.369 35 H HN 0.380 nan 8.280 nan 0.000 0.492 36 F N -1.113 118.822 119.950 -0.025 0.000 2.234 36 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 36 F C 1.485 177.320 175.800 0.058 0.000 1.087 36 F CA 0.377 58.340 58.000 -0.062 0.000 1.340 36 F CB -0.009 38.956 39.000 -0.059 0.000 1.031 36 F HN 0.207 nan 8.300 nan 0.000 0.500 37 F N -2.345 117.665 119.950 0.099 0.000 2.530 37 F HA 0.122 4.649 4.527 -0.000 0.000 0.292 37 F C 1.495 177.060 175.800 -0.390 0.000 1.109 37 F CA 0.084 58.014 58.000 -0.116 0.000 1.450 37 F CB -1.079 37.856 39.000 -0.109 0.000 1.114 37 F HN -0.095 nan 8.300 nan 0.000 0.560 38 F N -0.349 119.445 119.950 -0.259 0.000 2.637 38 F HA 0.179 4.705 4.527 -0.000 0.000 0.284 38 F C 1.947 177.500 175.800 -0.411 0.000 1.105 38 F CA 0.230 57.951 58.000 -0.465 0.000 1.356 38 F CB -0.227 38.147 39.000 -1.042 0.000 1.096 38 F HN -0.121 nan 8.300 nan 0.000 0.616 39 E N 0.076 120.108 120.200 -0.280 0.000 2.152 39 E HA 0.065 4.415 4.350 -0.000 0.000 0.195 39 E C 0.941 177.391 176.600 -0.251 0.000 0.934 39 E CA -0.226 56.018 56.400 -0.259 0.000 0.869 39 E CB 0.162 29.684 29.700 -0.297 0.000 0.842 39 E HN 0.025 nan 8.360 nan 0.000 0.472 40 R N 1.791 122.064 120.500 -0.379 0.000 2.679 40 R HA 0.040 4.380 4.340 -0.000 0.000 0.268 40 R C -0.314 175.954 176.300 -0.054 0.000 1.044 40 R CA 0.615 56.596 56.100 -0.200 0.000 1.105 40 R CB 0.538 30.756 30.300 -0.137 0.000 0.989 40 R HN 0.018 nan 8.270 nan 0.000 0.447 41 E N 1.372 121.574 120.200 0.003 0.000 2.413 41 E HA 0.197 4.547 4.350 -0.000 0.000 0.277 41 E C -1.633 175.003 176.600 0.059 0.000 0.958 41 E CA -0.793 55.631 56.400 0.041 0.000 0.779 41 E CB 1.568 31.296 29.700 0.047 0.000 1.278 41 E HN 0.421 nan 8.360 nan 0.000 0.456 42 Q N 2.088 121.932 119.800 0.074 0.000 2.321 42 Q HA 0.476 4.816 4.340 -0.000 0.000 0.270 42 Q C -0.923 175.112 176.000 0.059 0.000 1.032 42 Q CA -0.490 55.352 55.803 0.065 0.000 0.784 42 Q CB 1.881 30.658 28.738 0.065 0.000 1.264 42 Q HN 0.528 nan 8.270 nan 0.000 0.448 43 L N 1.709 122.957 121.223 0.042 0.000 2.304 43 L HA 0.521 4.861 4.340 -0.000 0.000 0.268 43 L C 0.684 177.569 176.870 0.025 0.000 1.010 43 L CA -1.118 53.739 54.840 0.028 0.000 0.813 43 L CB 1.082 43.155 42.059 0.023 0.000 1.315 43 L HN 0.602 nan 8.230 nan 0.000 0.445 44 N N 0.536 119.247 118.700 0.018 0.000 2.366 44 N HA 0.180 4.920 4.740 -0.000 0.000 0.277 44 N C 0.564 176.087 175.510 0.021 0.000 1.275 44 N CA 0.040 53.102 53.050 0.020 0.000 0.964 44 N CB 0.512 39.011 38.487 0.020 0.000 1.167 44 N HN 0.645 nan 8.380 nan 0.000 0.568 45 A N -0.473 122.360 122.820 0.021 0.000 2.015 45 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 45 A C 1.351 178.946 177.584 0.019 0.000 1.163 45 A CA 1.045 53.094 52.037 0.020 0.000 0.646 45 A CB -0.702 18.310 19.000 0.019 0.000 0.806 45 A HN 0.707 nan 8.150 nan 0.000 0.448 46 N N -0.629 118.084 118.700 0.021 0.000 2.461 46 N HA 0.140 4.880 4.740 -0.000 0.000 0.188 46 N C 1.063 176.582 175.510 0.014 0.000 1.134 46 N CA 0.991 54.051 53.050 0.018 0.000 0.878 46 N CB 0.246 38.746 38.487 0.022 0.000 0.972 46 N HN 0.627 nan 8.380 nan 0.000 0.456 47 G N 0.789 109.597 108.800 0.015 0.000 2.137 47 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.237 47 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.237 47 G C -0.356 174.547 174.900 0.005 0.000 1.002 47 G CA -0.151 44.956 45.100 0.011 0.000 0.702 47 G HN 0.416 nan 8.290 nan 0.000 0.515 48 E N 0.905 121.108 120.200 0.004 0.000 2.231 48 E HA 0.483 4.833 4.350 -0.000 0.000 0.277 48 E C 0.041 176.626 176.600 -0.026 0.000 0.999 48 E CA -0.356 56.038 56.400 -0.009 0.000 0.827 48 E CB 0.955 30.657 29.700 0.004 0.000 1.101 48 E HN 0.525 nan 8.360 nan 0.000 0.393 49 D N 0.786 121.147 120.400 -0.065 0.000 2.432 49 D HA 0.175 4.815 4.640 -0.000 0.000 0.258 49 D C 1.205 177.378 176.300 -0.212 0.000 1.146 49 D CA -0.640 53.287 54.000 -0.121 0.000 1.015 49 D CB 0.491 41.202 40.800 -0.148 0.000 1.107 49 D HN 0.409 nan 8.370 nan 0.000 0.529 50 G N -0.280 108.300 108.800 -0.366 0.000 2.469 50 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 50 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 50 G C 1.473 176.137 174.900 -0.394 0.000 1.150 50 G CA 0.698 45.577 45.100 -0.367 0.000 0.763 50 G HN 0.559 nan 8.290 nan 0.000 0.561 51 I N 0.114 120.316 120.570 -0.612 0.000 2.252 51 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 51 I C 2.858 178.881 176.117 -0.157 0.000 1.102 51 I CA 1.527 62.628 61.300 -0.331 0.000 1.385 51 I CB -0.215 37.593 38.000 -0.319 0.000 1.064 51 I HN 0.286 nan 8.210 nan 0.000 0.414 52 Q N 1.272 120.987 119.800 -0.141 0.000 2.079 52 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 52 Q C 2.292 178.290 176.000 -0.003 0.000 0.974 52 Q CA 1.599 57.366 55.803 -0.061 0.000 0.840 52 Q CB 0.019 28.726 28.738 -0.052 0.000 0.898 52 Q HN 0.495 nan 8.270 nan 0.000 0.430 53 I N 0.398 120.973 120.570 0.009 0.000 2.179 53 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 53 I C 2.231 178.466 176.117 0.198 0.000 1.088 53 I CA 0.875 62.258 61.300 0.139 0.000 1.357 53 I CB -0.251 37.781 38.000 0.053 0.000 1.051 53 I HN 0.292 nan 8.210 nan 0.000 0.409 54 L N 0.582 121.837 121.223 0.053 0.000 1.990 54 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 54 L C 2.413 179.341 176.870 0.096 0.000 1.072 54 L CA 1.573 56.443 54.840 0.049 0.000 0.755 54 L CB -0.698 41.347 42.059 -0.023 0.000 0.889 54 L HN 0.349 nan 8.230 nan 0.000 0.432 55 N N 0.421 119.157 118.700 0.059 0.000 2.142 55 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 55 N C 1.451 177.006 175.510 0.076 0.000 1.023 55 N CA 1.635 54.731 53.050 0.076 0.000 0.852 55 N CB -0.722 37.785 38.487 0.032 0.000 0.998 55 N HN 0.495 nan 8.380 nan 0.000 0.424 56 N N 0.157 118.874 118.700 0.029 0.000 2.515 56 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 56 N C 0.739 176.126 175.510 -0.204 0.000 1.109 56 N CA 0.962 53.962 53.050 -0.082 0.000 0.903 56 N CB -0.514 37.898 38.487 -0.125 0.000 0.969 56 N HN 0.417 nan 8.380 nan 0.000 0.450 57 H N -2.105 116.994 119.070 0.048 0.000 2.652 57 H HA 0.051 4.607 4.556 -0.000 0.000 0.274 57 H C -0.538 174.855 175.328 0.107 0.000 1.021 57 H CA -0.284 55.800 56.048 0.058 0.000 1.187 57 H CB 0.251 30.045 29.762 0.054 0.000 1.505 57 H HN 0.182 nan 8.280 nan 0.000 0.530 58 Y N 3.304 123.629 120.300 0.042 0.000 2.556 58 Y HA 0.225 4.775 4.550 -0.000 0.000 0.352 58 Y C -0.430 175.452 175.900 -0.029 0.000 1.006 58 Y CA -0.713 57.387 58.100 -0.000 0.000 1.277 58 Y CB -0.221 38.237 38.460 -0.003 0.000 1.136 58 Y HN -0.105 nan 8.280 nan 0.000 0.523 59 K N 3.992 124.275 120.400 -0.196 0.000 2.464 59 K HA 0.197 4.517 4.320 -0.000 0.000 0.253 59 K C -0.341 176.091 176.600 -0.279 0.000 0.933 59 K CA -1.387 54.748 56.287 -0.254 0.000 0.801 59 K CB 1.590 34.015 32.500 -0.125 0.000 1.271 59 K HN 0.436 nan 8.250 nan 0.000 0.430 60 N N 2.911 121.453 118.700 -0.265 0.000 2.718 60 N HA -0.229 4.511 4.740 -0.000 0.000 0.268 60 N C -0.921 174.482 175.510 -0.179 0.000 0.965 60 N CA 1.514 54.447 53.050 -0.196 0.000 0.817 60 N CB -1.085 37.330 38.487 -0.121 0.000 0.914 60 N HN 0.823 nan 8.380 nan 0.000 0.558 61 D N -1.656 118.599 120.400 -0.243 0.000 3.076 61 D HA -0.201 4.438 4.640 -0.000 0.000 0.218 61 D C -0.591 175.715 176.300 0.010 0.000 1.156 61 D CA 1.401 55.356 54.000 -0.075 0.000 0.921 61 D CB -1.146 39.636 40.800 -0.030 0.000 1.113 61 D HN 0.801 nan 8.370 nan 0.000 0.418 62 E N -0.544 119.624 120.200 -0.053 0.000 2.317 62 E HA 0.601 4.951 4.350 -0.000 0.000 0.270 62 E C -0.651 175.964 176.600 0.025 0.000 0.885 62 E CA -0.991 55.328 56.400 -0.135 0.000 0.760 62 E CB 2.458 31.870 29.700 -0.479 0.000 1.227 62 E HN -0.053 nan 8.360 nan 0.000 0.434 63 L N 2.604 123.834 121.223 0.012 0.000 2.417 63 L HA 0.291 4.631 4.340 -0.000 0.000 0.259 63 L C -1.576 175.391 176.870 0.162 0.000 1.023 63 L CA -0.099 54.813 54.840 0.120 0.000 0.901 63 L CB 0.350 42.467 42.059 0.096 0.000 1.227 63 L HN 0.573 nan 8.230 nan 0.000 0.454 64 H N 5.710 124.837 119.070 0.094 0.000 2.661 64 H HA 0.549 5.105 4.556 -0.000 0.000 0.290 64 H C -0.678 174.650 175.328 0.000 0.000 1.082 64 H CA -0.700 55.376 56.048 0.046 0.000 1.234 64 H CB 0.952 30.745 29.762 0.052 0.000 1.387 64 H HN 0.432 nan 8.280 nan 0.000 0.476 65 I N 2.941 123.540 120.570 0.048 0.000 2.530 65 I HA 0.300 4.470 4.170 -0.000 0.000 0.297 65 I C -0.367 175.704 176.117 -0.077 0.000 1.011 65 I CA -0.727 60.501 61.300 -0.121 0.000 1.107 65 I CB 2.000 39.885 38.000 -0.192 0.000 1.285 65 I HN 0.576 nan 8.210 nan 0.000 0.436 66 N N 4.160 122.806 118.700 -0.090 0.000 2.380 66 N HA 0.513 5.253 4.740 -0.000 0.000 0.290 66 N C -0.407 175.073 175.510 -0.050 0.000 1.236 66 N CA -0.751 52.267 53.050 -0.052 0.000 0.780 66 N CB 1.042 39.512 38.487 -0.028 0.000 1.438 66 N HN 0.637 nan 8.380 nan 0.000 0.491 67 N N 0.946 119.626 118.700 -0.033 0.000 1.241 67 N HA -0.349 4.391 4.740 -0.000 0.000 0.135 67 N C 0.869 176.365 175.510 -0.022 0.000 0.723 67 N CA 1.505 54.541 53.050 -0.022 0.000 0.950 67 N CB -0.682 37.797 38.487 -0.013 0.000 1.215 67 N HN 0.847 nan 8.380 nan 0.000 0.520 68 E N 1.341 121.532 120.200 -0.015 0.000 2.106 68 E HA -0.101 4.248 4.350 -0.000 0.000 0.192 68 E C 1.279 177.867 176.600 -0.019 0.000 0.984 68 E CA 1.279 57.674 56.400 -0.009 0.000 0.806 68 E CB -0.096 29.605 29.700 0.001 0.000 0.750 68 E HN 0.377 nan 8.360 nan 0.000 0.458 69 N N 0.753 119.430 118.700 -0.039 0.000 2.104 69 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 69 N C 1.665 177.128 175.510 -0.079 0.000 1.024 69 N CA 1.446 54.452 53.050 -0.073 0.000 0.853 69 N CB -0.492 37.899 38.487 -0.160 0.000 1.008 69 N HN 0.286 nan 8.380 nan 0.000 0.424 70 A N 1.272 124.048 122.820 -0.074 0.000 1.877 70 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 70 A C 2.168 179.737 177.584 -0.025 0.000 1.186 70 A CA 1.633 53.638 52.037 -0.054 0.000 0.620 70 A CB -0.547 18.425 19.000 -0.047 0.000 0.822 70 A HN 0.326 nan 8.150 nan 0.000 0.443 71 K N -0.202 120.188 120.400 -0.017 0.000 2.063 71 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 71 K C 1.756 178.363 176.600 0.010 0.000 1.048 71 K CA 1.819 58.104 56.287 -0.004 0.000 0.928 71 K CB -0.281 32.218 32.500 -0.001 0.000 0.713 71 K HN 0.239 nan 8.250 nan 0.000 0.442 72 V N 0.624 120.544 119.914 0.010 0.000 2.358 72 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 72 V C 2.301 178.430 176.094 0.058 0.000 1.047 72 V CA 1.359 63.677 62.300 0.031 0.000 1.035 72 V CB -0.009 31.825 31.823 0.018 0.000 0.658 72 V HN 0.171 nan 8.190 nan 0.000 0.452 73 V N -0.218 119.714 119.914 0.030 0.000 2.427 73 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 73 V C 2.269 178.415 176.094 0.087 0.000 1.051 73 V CA 1.568 63.900 62.300 0.053 0.000 1.048 73 V CB -0.382 31.443 31.823 0.003 0.000 0.666 73 V HN 0.382 nan 8.190 nan 0.000 0.456 74 I N 0.989 121.583 120.570 0.039 0.000 2.233 74 I HA -0.141 4.029 4.170 -0.000 0.000 0.243 74 I C 2.748 178.872 176.117 0.012 0.000 1.093 74 I CA 2.049 63.360 61.300 0.019 0.000 1.380 74 I CB -1.346 36.654 38.000 -0.002 0.000 1.067 74 I HN 0.523 nan 8.210 nan 0.000 0.413 75 S N 0.201 115.915 115.700 0.024 0.000 2.399 75 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 75 S C 1.291 175.892 174.600 0.002 0.000 1.022 75 S CA 0.276 58.481 58.200 0.008 0.000 0.983 75 S CB -1.010 62.204 63.200 0.024 0.000 0.803 75 S HN 0.401 nan 8.310 nan 0.000 0.480 79 Q N 0.832 120.449 119.800 -0.304 0.000 2.119 79 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 79 Q C 1.348 177.046 176.000 -0.503 0.000 0.972 79 Q CA 2.027 57.604 55.803 -0.376 0.000 0.847 79 Q CB 0.095 28.694 28.738 -0.232 0.000 0.903 79 Q HN 0.163 nan 8.270 nan 0.000 0.433 80 T N 0.954 115.182 114.554 -0.544 0.000 2.821 80 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 80 T C 1.630 176.105 174.700 -0.375 0.000 1.046 80 T CA 0.971 62.748 62.100 -0.538 0.000 1.139 80 T CB -0.142 68.269 68.868 -0.761 0.000 0.871 80 T HN 0.224 nan 8.240 nan 0.000 0.454 81 I N 1.176 121.555 120.570 -0.318 0.000 2.493 81 I HA -0.025 4.145 4.170 -0.000 0.000 0.254 81 I C 2.268 178.195 176.117 -0.317 0.000 1.160 81 I CA 1.127 62.285 61.300 -0.237 0.000 1.445 81 I CB -0.232 37.666 38.000 -0.171 0.000 1.086 81 I HN 0.047 nan 8.210 nan 0.000 0.433 82 R N -0.176 120.044 120.500 -0.467 0.000 2.073 82 R HA 0.012 4.352 4.340 -0.000 0.000 0.229 82 R C 2.301 178.262 176.300 -0.566 0.000 1.120 82 R CA 1.225 56.941 56.100 -0.641 0.000 0.967 82 R CB -0.496 29.073 30.300 -1.217 0.000 0.862 82 R HN 0.397 nan 8.270 nan 0.000 0.436 83 A N 1.078 123.530 122.820 -0.614 0.000 1.930 83 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 83 A C 2.308 179.665 177.584 -0.378 0.000 1.175 83 A CA 1.592 53.206 52.037 -0.705 0.000 0.627 83 A CB -0.552 17.898 19.000 -0.917 0.000 0.815 83 A HN 0.384 nan 8.150 nan 0.000 0.443 84 A N -0.094 122.559 122.820 -0.278 0.000 1.898 84 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 84 A C 2.246 179.696 177.584 -0.223 0.000 1.181 84 A CA 1.648 53.575 52.037 -0.183 0.000 0.620 84 A CB -0.519 18.407 19.000 -0.124 0.000 0.819 84 A HN 0.574 nan 8.150 nan 0.000 0.442 85 R N -0.297 120.070 120.500 -0.223 0.000 2.083 85 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 85 R C 1.716 177.990 176.300 -0.042 0.000 1.137 85 R CA 1.810 57.804 56.100 -0.176 0.000 0.951 85 R CB -0.263 29.929 30.300 -0.180 0.000 0.851 85 R HN 0.442 nan 8.270 nan 0.000 0.434 86 E N -0.156 120.095 120.200 0.085 0.000 2.150 86 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 86 E C 1.930 178.735 176.600 0.340 0.000 0.985 86 E CA 1.511 58.087 56.400 0.294 0.000 0.814 86 E CB -0.213 29.845 29.700 0.597 0.000 0.752 86 E HN 0.417 nan 8.360 nan 0.000 0.466 87 T N 1.461 116.201 114.554 0.309 0.000 2.812 87 T HA -0.005 4.345 4.350 -0.000 0.000 0.264 87 T C 2.146 176.950 174.700 0.173 0.000 1.042 87 T CA 0.597 62.869 62.100 0.288 0.000 1.140 87 T CB -0.112 68.909 68.868 0.254 0.000 0.870 87 T HN 0.074 nan 8.240 nan 0.000 0.445 88 I N 0.911 121.520 120.570 0.065 0.000 2.179 88 I HA -0.146 4.023 4.170 -0.000 0.000 0.242 88 I C 2.426 178.627 176.117 0.140 0.000 1.088 88 I CA 0.924 62.244 61.300 0.034 0.000 1.357 88 I CB -0.362 37.549 38.000 -0.148 0.000 1.051 88 I HN 0.071 nan 8.210 nan 0.000 0.409 89 V N 0.292 120.298 119.914 0.153 0.000 2.407 89 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 89 V C 1.433 177.823 176.094 0.493 0.000 1.055 89 V CA 1.263 63.739 62.300 0.294 0.000 1.049 89 V CB -0.714 31.165 31.823 0.094 0.000 0.662 89 V HN 0.411 nan 8.190 nan 0.000 0.455 93 R N 0.520 121.053 120.500 0.056 0.000 2.091 93 R HA -0.065 4.275 4.340 -0.000 0.000 0.238 93 R C 2.123 178.309 176.300 -0.191 0.000 1.136 93 R CA 1.977 57.853 56.100 -0.373 0.000 0.959 93 R CB -0.151 29.843 30.300 -0.511 0.000 0.856 93 R HN 0.511 nan 8.270 nan 0.000 0.437 94 L N 0.331 121.514 121.223 -0.067 0.000 2.093 94 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 94 L C 2.610 179.437 176.870 -0.072 0.000 1.085 94 L CA 1.379 56.186 54.840 -0.054 0.000 0.755 94 L CB -0.284 41.779 42.059 0.007 0.000 0.904 94 L HN 0.309 nan 8.230 nan 0.000 0.435 95 Q N -0.402 119.367 119.800 -0.051 0.000 2.046 95 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 95 Q C 1.655 177.535 176.000 -0.200 0.000 0.975 95 Q CA 1.654 57.411 55.803 -0.077 0.000 0.836 95 Q CB 0.156 28.882 28.738 -0.019 0.000 0.896 95 Q HN 0.585 nan 8.270 nan 0.000 0.428 96 E N -1.429 118.577 120.200 -0.322 0.000 2.441 96 E HA 0.080 4.430 4.350 -0.000 0.000 0.212 96 E C -0.233 175.700 176.600 -1.111 0.000 0.840 96 E CA 0.034 55.987 56.400 -0.745 0.000 1.143 96 E CB 0.693 29.814 29.700 -0.965 0.000 1.153 96 E HN 0.163 nan 8.360 nan 0.000 0.539 97 F N 1.686 121.398 119.950 -0.396 0.000 2.679 97 F HA 0.300 4.827 4.527 0.000 0.000 0.354 97 F C -2.003 173.434 175.800 -0.606 0.000 1.423 97 F CA -2.066 55.565 58.000 -0.615 0.000 1.141 97 F CB 1.044 39.582 39.000 -0.769 0.000 1.168 97 F HN -0.099 nan 8.300 nan 0.000 0.530 98 P HA -0.174 nan 4.420 nan 0.000 0.231 98 P C 1.062 178.241 177.300 -0.202 0.000 1.158 98 P CA 1.251 64.219 63.100 -0.219 0.000 0.763 98 P CB 0.276 31.887 31.700 -0.147 0.000 0.805 99 E N -0.911 119.119 120.200 -0.283 0.000 2.250 99 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 99 E C 0.309 176.839 176.600 -0.115 0.000 0.986 99 E CA 0.372 56.647 56.400 -0.208 0.000 0.849 99 E CB -0.924 28.639 29.700 -0.229 0.000 0.797 99 E HN 0.197 nan 8.360 nan 0.000 0.482 100 Y N 2.392 122.602 120.300 -0.150 0.000 2.379 100 Y HA 0.299 4.849 4.550 -0.000 0.000 0.337 100 Y C -1.825 173.997 175.900 -0.130 0.000 1.238 100 Y CA -3.145 54.865 58.100 -0.151 0.000 1.405 100 Y CB -0.587 37.655 38.460 -0.363 0.000 1.310 100 Y HN -0.072 nan 8.280 nan 0.000 0.569 101 P HA 0.013 nan 4.420 nan 0.000 0.269 101 P C -0.404 176.988 177.300 0.152 0.000 1.209 101 P CA -0.206 62.950 63.100 0.094 0.000 0.776 101 P CB 0.647 32.398 31.700 0.086 0.000 0.876 102 S N 1.705 117.481 115.700 0.127 0.000 2.545 102 S HA 0.135 4.605 4.470 -0.000 0.000 0.275 102 S C 1.185 175.918 174.600 0.222 0.000 1.299 102 S CA -0.501 57.813 58.200 0.190 0.000 1.048 102 S CB 0.121 63.399 63.200 0.131 0.000 0.938 102 S HN 0.246 nan 8.310 nan 0.000 0.496 103 R N 3.240 123.935 120.500 0.325 0.000 2.328 103 R HA 0.090 4.430 4.340 -0.000 0.000 0.207 103 R C 1.063 177.538 176.300 0.291 0.000 1.056 103 R CA 0.813 57.101 56.100 0.313 0.000 1.016 103 R CB -0.231 30.301 30.300 0.387 0.000 0.872 103 R HN 0.617 nan 8.270 nan 0.000 0.471 104 L N -0.484 120.871 121.223 0.221 0.000 2.585 104 L HA 0.105 4.445 4.340 -0.000 0.000 0.226 104 L C 1.450 178.428 176.870 0.179 0.000 1.113 104 L CA 0.337 55.291 54.840 0.189 0.000 0.876 104 L CB 0.365 42.485 42.059 0.102 0.000 1.072 104 L HN 0.165 nan 8.230 nan 0.000 0.468 105 S N -2.044 113.739 115.700 0.139 0.000 2.653 105 S HA 0.024 4.494 4.470 -0.000 0.000 0.259 105 S C 0.989 175.654 174.600 0.108 0.000 1.076 105 S CA -0.213 58.049 58.200 0.102 0.000 1.051 105 S CB -0.417 62.810 63.200 0.045 0.000 0.994 105 S HN 0.399 nan 8.310 nan 0.000 0.552 106 C N 1.839 121.175 119.300 0.060 0.000 2.779 106 C HA 0.715 5.174 4.460 -0.000 0.000 0.334 106 C C 0.522 175.465 174.990 -0.078 0.000 1.406 106 C CA -0.998 58.000 59.018 -0.033 0.000 2.281 106 C CB -0.920 26.726 27.740 -0.156 0.000 2.437 106 C HN 0.601 nan 8.230 nan 0.000 0.748 107 L N 0.286 121.440 121.223 -0.116 0.000 2.330 107 L HA 0.621 4.961 4.340 -0.000 0.000 0.271 107 L C -0.898 175.863 176.870 -0.183 0.000 1.013 107 L CA -0.351 54.451 54.840 -0.064 0.000 0.816 107 L CB 1.273 43.292 42.059 -0.067 0.000 1.287 107 L HN 0.778 nan 8.230 nan 0.000 0.435 108 Y N 2.766 123.132 120.300 0.110 0.000 2.342 108 Y HA 0.774 5.324 4.550 -0.000 0.000 0.334 108 Y C 0.299 176.278 175.900 0.132 0.000 1.067 108 Y CA -0.166 57.987 58.100 0.088 0.000 1.128 108 Y CB 1.768 40.242 38.460 0.023 0.000 1.200 108 Y HN 0.708 nan 8.280 nan 0.000 0.464 109 A N 1.349 124.289 122.820 0.201 0.000 2.593 109 A HA 0.930 5.250 4.320 -0.000 0.000 0.290 109 A C -1.479 176.194 177.584 0.149 0.000 1.126 109 A CA -0.624 51.532 52.037 0.199 0.000 0.695 109 A CB 0.918 20.045 19.000 0.211 0.000 1.290 109 A HN 0.829 nan 8.150 nan 0.000 0.414 110 A N 0.030 122.988 122.820 0.229 0.000 2.312 110 A HA 0.632 4.952 4.320 -0.000 0.000 0.328 110 A C 0.816 178.609 177.584 0.349 0.000 1.158 110 A CA -0.159 52.061 52.037 0.306 0.000 0.821 110 A CB 0.944 20.163 19.000 0.366 0.000 1.170 110 A HN 0.937 nan 8.150 nan 0.000 0.490 111 K N 0.454 121.020 120.400 0.276 0.000 2.103 111 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 111 K C 0.587 177.382 176.600 0.325 0.000 1.052 111 K CA 1.600 58.036 56.287 0.248 0.000 0.945 111 K CB -0.047 32.530 32.500 0.127 0.000 0.722 111 K HN 0.837 nan 8.250 nan 0.000 0.443 112 S N -2.073 113.734 115.700 0.178 0.000 2.667 112 S HA 0.131 4.601 4.470 -0.000 0.000 0.292 112 S C 0.257 174.570 174.600 -0.479 0.000 1.126 112 S CA -0.955 57.201 58.200 -0.074 0.000 0.881 112 S CB 0.731 63.906 63.200 -0.041 0.000 1.132 112 S HN 0.221 nan 8.310 nan 0.000 0.492 113 Y N 0.878 120.526 120.300 -1.088 0.000 2.181 113 Y HA -0.032 4.518 4.550 -0.000 0.000 0.288 113 Y C 2.296 178.014 175.900 -0.304 0.000 1.146 113 Y CA 2.234 59.827 58.100 -0.846 0.000 1.164 113 Y CB -0.408 37.651 38.460 -0.668 0.000 0.982 113 Y HN 0.967 nan 8.280 nan 0.000 0.515 114 E N -0.152 119.823 120.200 -0.374 0.000 2.070 114 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 114 E C 1.612 178.056 176.600 -0.260 0.000 1.004 114 E CA 1.799 58.009 56.400 -0.316 0.000 0.805 114 E CB -0.141 29.464 29.700 -0.158 0.000 0.744 114 E HN 0.503 nan 8.360 nan 0.000 0.451 115 D N -0.181 120.119 120.400 -0.166 0.000 2.144 115 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 115 D C 1.771 178.072 176.300 0.002 0.000 0.984 115 D CA 1.265 55.214 54.000 -0.085 0.000 0.834 115 D CB -0.352 40.473 40.800 0.041 0.000 0.955 115 D HN 0.297 nan 8.370 nan 0.000 0.465 116 A N 0.554 123.379 122.820 0.010 0.000 1.940 116 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 116 A C 2.326 179.893 177.584 -0.028 0.000 1.176 116 A CA 0.898 52.987 52.037 0.088 0.000 0.631 116 A CB -0.720 18.342 19.000 0.103 0.000 0.814 116 A HN 0.231 nan 8.150 nan 0.000 0.446 117 L N -1.023 120.067 121.223 -0.221 0.000 2.093 117 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 117 L C 2.546 179.335 176.870 -0.135 0.000 1.085 117 L CA 1.655 56.368 54.840 -0.213 0.000 0.755 117 L CB -0.385 41.471 42.059 -0.340 0.000 0.904 117 L HN 0.403 nan 8.230 nan 0.000 0.435 118 K N -0.957 119.345 120.400 -0.163 0.000 2.103 118 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 118 K C 1.924 178.434 176.600 -0.150 0.000 1.052 118 K CA 1.415 57.585 56.287 -0.194 0.000 0.945 118 K CB -0.212 32.107 32.500 -0.302 0.000 0.722 118 K HN 0.253 nan 8.250 nan 0.000 0.443 119 W N 2.138 123.392 121.300 -0.077 0.000 2.363 119 W HA -0.135 4.525 4.660 -0.000 0.000 0.296 119 W C 2.334 178.786 176.519 -0.111 0.000 1.212 119 W CA 0.680 57.982 57.345 -0.072 0.000 1.260 119 W CB 0.061 29.424 29.460 -0.162 0.000 1.131 119 W HN 0.049 nan 8.180 nan 0.000 0.530 120 K N 0.767 121.195 120.400 0.046 0.000 2.002 120 K HA -0.210 4.109 4.320 -0.000 0.000 0.209 120 K C 2.149 178.775 176.600 0.042 0.000 1.048 120 K CA 1.743 57.999 56.287 -0.051 0.000 0.930 120 K CB -0.510 31.914 32.500 -0.126 0.000 0.714 120 K HN 0.103 nan 8.250 nan 0.000 0.438 121 A N 1.182 124.010 122.820 0.014 0.000 1.978 121 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 121 A C 2.048 179.701 177.584 0.116 0.000 1.170 121 A CA 1.230 53.280 52.037 0.023 0.000 0.636 121 A CB -0.442 18.547 19.000 -0.019 0.000 0.810 121 A HN 0.278 nan 8.150 nan 0.000 0.448 122 L N -1.784 119.555 121.223 0.194 0.000 2.017 122 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 122 L C 2.279 179.402 176.870 0.421 0.000 1.073 122 L CA 1.589 56.612 54.840 0.305 0.000 0.745 122 L CB -1.187 41.062 42.059 0.315 0.000 0.894 122 L HN 0.386 nan 8.230 nan 0.000 0.432 123 F N 0.304 120.332 119.950 0.131 0.000 2.134 123 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 123 F C 2.360 178.208 175.800 0.080 0.000 1.097 123 F CA 1.179 59.238 58.000 0.097 0.000 1.264 123 F CB -0.870 38.154 39.000 0.039 0.000 1.001 123 F HN 0.185 nan 8.300 nan 0.000 0.479 124 D N -0.526 119.999 120.400 0.208 0.000 2.117 124 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 124 D C 2.399 178.732 176.300 0.055 0.000 0.987 124 D CA 1.519 55.567 54.000 0.080 0.000 0.829 124 D CB -0.566 40.240 40.800 0.009 0.000 0.961 124 D HN 0.131 nan 8.370 nan 0.000 0.460 125 S N -0.258 115.490 115.700 0.080 0.000 2.382 125 S HA -0.153 4.316 4.470 -0.000 0.000 0.228 125 S C 1.233 175.736 174.600 -0.162 0.000 1.027 125 S CA 0.684 58.867 58.200 -0.029 0.000 0.991 125 S CB -0.291 62.910 63.200 0.001 0.000 0.823 125 S HN 0.343 nan 8.310 nan 0.000 0.469 126 Y N 1.889 122.163 120.300 -0.043 0.000 2.537 126 Y HA 0.225 4.775 4.550 -0.000 0.000 0.303 126 Y C 0.361 176.212 175.900 -0.082 0.000 1.176 126 Y CA -0.867 57.185 58.100 -0.080 0.000 1.273 126 Y CB -1.328 37.050 38.460 -0.137 0.000 1.110 126 Y HN 0.239 nan 8.280 nan 0.000 0.518 127 N N 0.538 119.251 118.700 0.022 0.000 2.727 127 N HA -0.256 4.484 4.740 -0.000 0.000 0.249 127 N C -0.802 174.716 175.510 0.014 0.000 1.048 127 N CA 0.430 53.483 53.050 0.005 0.000 0.714 127 N CB -0.925 37.551 38.487 -0.019 0.000 0.959 127 N HN 0.360 nan 8.380 nan 0.000 0.544 128 R N 0.970 121.489 120.500 0.033 0.000 2.422 128 R HA 0.157 4.497 4.340 -0.000 0.000 0.307 128 R C -0.395 175.972 176.300 0.111 0.000 1.004 128 R CA -0.739 55.383 56.100 0.037 0.000 0.882 128 R CB 0.944 31.214 30.300 -0.050 0.000 1.164 128 R HN 0.405 nan 8.270 nan 0.000 0.489 129 E N 2.017 122.265 120.200 0.080 0.000 2.344 129 E HA 0.171 4.521 4.350 -0.000 0.000 0.270 129 E C 0.074 176.733 176.600 0.098 0.000 1.021 129 E CA -0.764 55.679 56.400 0.072 0.000 0.887 129 E CB 1.063 30.795 29.700 0.054 0.000 0.997 129 E HN 0.243 nan 8.360 nan 0.000 0.429 130 V N 2.804 122.752 119.914 0.057 0.000 2.432 130 V HA 0.180 4.300 4.120 -0.000 0.000 0.275 130 V C 0.672 176.857 176.094 0.153 0.000 1.043 130 V CA -0.529 61.806 62.300 0.058 0.000 0.925 130 V CB 0.705 32.492 31.823 -0.061 0.000 0.985 130 V HN 0.874 nan 8.190 nan 0.000 0.466 131 L N 2.599 123.932 121.223 0.184 0.000 2.249 131 L HA 0.336 4.676 4.340 -0.000 0.000 0.207 131 L C 1.108 178.148 176.870 0.283 0.000 1.090 131 L CA 0.719 55.690 54.840 0.217 0.000 0.802 131 L CB -0.174 41.966 42.059 0.136 0.000 0.947 131 L HN 0.799 nan 8.230 nan 0.000 0.453 132 Q N -0.626 119.344 119.800 0.284 0.000 2.527 132 Q HA 0.507 4.847 4.340 -0.000 0.000 0.280 132 Q C -1.417 174.720 176.000 0.228 0.000 0.977 132 Q CA -0.457 55.462 55.803 0.193 0.000 0.837 132 Q CB 3.118 31.914 28.738 0.097 0.000 1.454 132 Q HN 0.003 nan 8.270 nan 0.000 0.387 133 I N 2.165 122.859 120.570 0.206 0.000 2.382 133 I HA 0.468 4.638 4.170 -0.000 0.000 0.286 133 I C -0.371 175.857 176.117 0.184 0.000 1.002 133 I CA -0.968 60.475 61.300 0.239 0.000 1.135 133 I CB 1.587 39.817 38.000 0.382 0.000 1.288 133 I HN 0.360 nan 8.210 nan 0.000 0.448 134 V N 2.919 122.944 119.914 0.186 0.000 2.815 134 V HA 0.581 4.701 4.120 -0.000 0.000 0.314 134 V C -0.471 175.687 176.094 0.107 0.000 1.064 134 V CA -0.949 61.425 62.300 0.123 0.000 0.952 134 V CB 1.926 33.805 31.823 0.092 0.000 1.020 134 V HN 0.699 nan 8.190 nan 0.000 0.439 135 K N 2.587 122.976 120.400 -0.018 0.000 2.201 135 K HA 0.688 5.008 4.320 -0.000 0.000 0.278 135 K C -1.243 175.264 176.600 -0.155 0.000 1.027 135 K CA -0.634 55.521 56.287 -0.219 0.000 0.909 135 K CB 1.132 33.465 32.500 -0.278 0.000 1.062 135 K HN 0.798 nan 8.250 nan 0.000 0.465 136 L N 3.784 124.902 121.223 -0.175 0.000 2.346 136 L HA 0.542 4.882 4.340 -0.000 0.000 0.274 136 L C -0.197 176.643 176.870 -0.050 0.000 1.007 136 L CA -1.059 53.719 54.840 -0.104 0.000 0.818 136 L CB 1.918 43.910 42.059 -0.113 0.000 1.284 136 L HN 0.582 nan 8.230 nan 0.000 0.424 137 R N 1.705 122.172 120.500 -0.055 0.000 2.338 137 R HA 0.658 4.998 4.340 -0.000 0.000 0.317 137 R C -1.506 174.607 176.300 -0.312 0.000 0.968 137 R CA -0.471 55.549 56.100 -0.134 0.000 0.849 137 R CB 1.570 31.840 30.300 -0.050 0.000 1.128 137 R HN 0.447 nan 8.270 nan 0.000 0.448 138 V N 6.624 126.177 119.914 -0.602 0.000 2.459 138 V HA 0.428 4.548 4.120 -0.000 0.000 0.295 138 V C 0.003 175.769 176.094 -0.546 0.000 1.029 138 V CA -0.731 61.173 62.300 -0.659 0.000 0.874 138 V CB 1.728 32.900 31.823 -1.084 0.000 0.985 138 V HN 0.691 nan 8.190 nan 0.000 0.438 139 I N 4.283 124.678 120.570 -0.292 0.000 2.354 139 I HA 0.827 4.997 4.170 -0.000 0.000 0.286 139 I C 0.745 176.795 176.117 -0.113 0.000 1.007 139 I CA 0.106 61.302 61.300 -0.173 0.000 1.167 139 I CB 1.140 39.073 38.000 -0.112 0.000 1.320 139 I HN 0.885 nan 8.210 nan 0.000 0.458 140 G N 4.539 113.309 108.800 -0.051 0.000 2.534 140 G HA2 0.281 4.241 3.960 -0.000 0.000 0.142 140 G HA3 0.281 4.241 3.960 -0.000 0.000 0.142 140 G C -1.025 173.928 174.900 0.088 0.000 1.178 140 G CA 0.164 45.240 45.100 -0.040 0.000 1.037 140 G HN 0.727 nan 8.290 nan 0.000 0.474 141 S N -1.372 114.393 115.700 0.108 0.000 2.705 141 S HA 0.940 5.409 4.470 -0.000 0.000 0.280 141 S C -0.451 174.248 174.600 0.164 0.000 1.174 141 S CA 0.594 58.885 58.200 0.151 0.000 0.823 141 S CB 1.553 64.792 63.200 0.064 0.000 1.162 141 S HN 2.452 nan 8.310 nan 0.000 0.487 142 S N -0.055 115.676 115.700 0.050 0.000 2.625 142 S HA 0.839 5.309 4.470 -0.000 0.000 0.271 142 S C -1.635 172.998 174.600 0.055 0.000 1.161 142 S CA -0.842 57.366 58.200 0.015 0.000 0.820 142 S CB 1.360 64.436 63.200 -0.208 0.000 1.137 142 S HN 1.528 nan 8.310 nan 0.000 0.470 143 F N 0.903 120.772 119.950 -0.135 0.000 2.581 143 F HA 0.619 5.146 4.527 -0.000 0.000 0.311 143 F C -0.836 174.848 175.800 -0.193 0.000 1.113 143 F CA -0.597 57.249 58.000 -0.257 0.000 0.935 143 F CB 1.930 40.743 39.000 -0.311 0.000 1.232 143 F HN 0.896 nan 8.300 nan 0.000 0.445 144 E N 4.180 123.737 120.200 -1.071 0.000 2.055 144 E HA 0.551 4.901 4.350 -0.000 0.000 0.274 144 E C -0.553 175.323 176.600 -1.206 0.000 0.949 144 E CA -0.525 55.400 56.400 -0.793 0.000 0.775 144 E CB 0.773 30.184 29.700 -0.482 0.000 1.097 144 E HN 0.903 nan 8.360 nan 0.000 0.404 145 G N 2.740 111.109 108.800 -0.717 0.000 2.454 145 G HA2 0.228 4.188 3.960 -0.000 0.000 0.329 145 G HA3 0.228 4.188 3.960 -0.000 0.000 0.329 145 G C -1.093 173.753 174.900 -0.090 0.000 1.177 145 G CA -0.590 44.210 45.100 -0.500 0.000 0.951 145 G HN 0.537 nan 8.290 nan 0.000 0.485 146 D N 0.192 120.591 120.400 -0.002 0.000 2.460 146 D HA 0.367 5.007 4.640 -0.000 0.000 0.232 146 D C 1.464 177.921 176.300 0.261 0.000 1.079 146 D CA -0.188 53.881 54.000 0.115 0.000 0.864 146 D CB 0.981 41.802 40.800 0.035 0.000 1.048 146 D HN 0.357 nan 8.370 nan 0.000 0.523 147 G N 3.555 112.506 108.800 0.252 0.000 2.462 147 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 147 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 147 G C 1.410 176.352 174.900 0.069 0.000 1.121 147 G CA 0.120 45.313 45.100 0.154 0.000 0.758 147 G HN 0.492 nan 8.290 nan 0.000 0.559 148 N N 0.216 118.965 118.700 0.082 0.000 2.348 148 N HA -0.033 4.707 4.740 -0.000 0.000 0.185 148 N C 2.010 177.539 175.510 0.032 0.000 1.019 148 N CA 0.638 53.711 53.050 0.039 0.000 0.880 148 N CB -0.070 38.437 38.487 0.034 0.000 0.965 148 N HN 0.353 nan 8.380 nan 0.000 0.437 149 L N 0.328 121.598 121.223 0.078 0.000 2.446 149 L HA 0.140 4.480 4.340 -0.000 0.000 0.219 149 L C 0.766 177.647 176.870 0.017 0.000 1.116 149 L CA -0.061 54.830 54.840 0.085 0.000 0.844 149 L CB -0.058 42.093 42.059 0.152 0.000 0.970 149 L HN 0.004 nan 8.230 nan 0.000 0.457 150 L N 0.727 121.881 121.223 -0.116 0.000 2.483 150 L HA 0.066 4.406 4.340 -0.000 0.000 0.275 150 L C -1.847 174.931 176.870 -0.154 0.000 1.220 150 L CA -1.642 53.026 54.840 -0.285 0.000 0.833 150 L CB -0.301 41.520 42.059 -0.397 0.000 1.102 150 L HN -0.196 nan 8.230 nan 0.000 0.490 151 P HA 0.007 nan 4.420 nan 0.000 0.266 151 P C -0.804 176.424 177.300 -0.121 0.000 1.193 151 P CA 0.105 63.133 63.100 -0.120 0.000 0.770 151 P CB 0.434 32.044 31.700 -0.150 0.000 0.836 152 K N 1.869 122.213 120.400 -0.094 0.000 2.209 152 K HA 0.222 4.542 4.320 -0.000 0.000 0.238 152 K C 0.436 176.974 176.600 -0.103 0.000 1.028 152 K CA -0.430 55.804 56.287 -0.089 0.000 0.935 152 K CB 0.399 32.864 32.500 -0.059 0.000 1.162 152 K HN 0.394 nan 8.250 nan 0.000 0.485 153 E N 1.633 121.774 120.200 -0.099 0.000 2.354 153 E HA 0.009 4.359 4.350 -0.000 0.000 0.260 153 E C -0.765 175.789 176.600 -0.077 0.000 1.405 153 E CA -0.146 56.187 56.400 -0.110 0.000 1.728 153 E CB 0.023 29.647 29.700 -0.126 0.000 1.471 153 E HN 0.356 nan 8.360 nan 0.000 0.441 154 D N -1.810 118.556 120.400 -0.057 0.000 2.467 154 D HA 0.249 4.889 4.640 -0.000 0.000 0.245 154 D C 0.791 177.085 176.300 -0.010 0.000 1.038 154 D CA -1.190 52.791 54.000 -0.032 0.000 1.038 154 D CB 0.656 41.442 40.800 -0.023 0.000 1.278 154 D HN -0.043 nan 8.370 nan 0.000 0.564 155 G N -0.319 108.485 108.800 0.006 0.000 3.518 155 G HA2 0.307 4.267 3.960 -0.000 0.000 0.273 155 G HA3 0.307 4.267 3.960 -0.000 0.000 0.273 155 G C 0.783 175.714 174.900 0.051 0.000 1.199 155 G CA -0.519 44.600 45.100 0.032 0.000 0.899 155 G HN 0.607 nan 8.290 nan 0.000 0.533 156 I N -1.986 118.614 120.570 0.050 0.000 2.938 156 I HA 0.409 4.579 4.170 -0.000 0.000 0.285 156 I C -2.319 173.874 176.117 0.126 0.000 1.182 156 I CA -1.912 59.426 61.300 0.063 0.000 1.388 156 I CB 0.516 38.540 38.000 0.041 0.000 1.390 156 I HN -0.195 nan 8.210 nan 0.000 0.600 157 P HA 0.040 nan 4.420 nan 0.000 0.266 157 P C 0.072 177.535 177.300 0.273 0.000 1.195 157 P CA 0.019 63.218 63.100 0.164 0.000 0.768 157 P CB 0.214 31.971 31.700 0.095 0.000 0.838 158 F N 1.219 121.176 119.950 0.012 0.000 2.154 158 F HA -0.219 4.308 4.527 -0.000 0.000 0.301 158 F C 2.481 178.300 175.800 0.033 0.000 1.087 158 F CA 2.013 60.025 58.000 0.020 0.000 1.274 158 F CB -1.667 37.347 39.000 0.023 0.000 1.009 158 F HN 0.300 nan 8.300 nan 0.000 0.485 159 S N -0.531 115.296 115.700 0.212 0.000 2.399 159 S HA -0.250 4.220 4.470 -0.000 0.000 0.231 159 S C 1.807 176.465 174.600 0.096 0.000 1.022 159 S CA 1.260 59.539 58.200 0.132 0.000 0.983 159 S CB -0.747 62.514 63.200 0.102 0.000 0.803 159 S HN 0.551 nan 8.310 nan 0.000 0.480 160 Q N 0.995 120.849 119.800 0.089 0.000 2.123 160 Q HA 0.053 4.393 4.340 -0.000 0.000 0.199 160 Q C 2.225 178.249 176.000 0.040 0.000 0.966 160 Q CA 1.046 56.886 55.803 0.061 0.000 0.845 160 Q CB -0.163 28.608 28.738 0.054 0.000 0.907 160 Q HN 0.621 nan 8.270 nan 0.000 0.439 161 K N 0.542 120.954 120.400 0.020 0.000 2.097 161 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 161 K C 1.970 178.560 176.600 -0.017 0.000 1.050 161 K CA 0.915 57.175 56.287 -0.046 0.000 0.938 161 K CB -0.021 32.375 32.500 -0.174 0.000 0.718 161 K HN 0.189 nan 8.250 nan 0.000 0.442 162 I N 1.459 122.044 120.570 0.026 0.000 2.226 162 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 162 I C 2.071 178.251 176.117 0.106 0.000 1.100 162 I CA 1.394 62.740 61.300 0.077 0.000 1.374 162 I CB -0.252 37.808 38.000 0.099 0.000 1.057 162 I HN 0.218 nan 8.210 nan 0.000 0.413 163 E N 0.499 120.753 120.200 0.090 0.000 2.085 163 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 163 E C 2.204 178.863 176.600 0.097 0.000 0.994 163 E CA 1.203 57.661 56.400 0.097 0.000 0.801 163 E CB -0.170 29.576 29.700 0.077 0.000 0.743 163 E HN 0.576 nan 8.360 nan 0.000 0.453 164 Q N 0.315 120.155 119.800 0.066 0.000 2.084 164 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 164 Q C 2.263 178.305 176.000 0.070 0.000 0.978 164 Q CA 1.347 57.181 55.803 0.051 0.000 0.844 164 Q CB -0.191 28.551 28.738 0.008 0.000 0.898 164 Q HN 0.255 nan 8.270 nan 0.000 0.426 165 A N 1.249 124.115 122.820 0.076 0.000 1.933 165 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 165 A C 1.977 179.714 177.584 0.254 0.000 1.175 165 A CA 1.300 53.407 52.037 0.116 0.000 0.628 165 A CB -0.376 18.723 19.000 0.165 0.000 0.814 165 A HN 0.219 nan 8.150 nan 0.000 0.444 166 R N -0.240 120.427 120.500 0.279 0.000 2.073 166 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 166 R C 2.204 178.648 176.300 0.239 0.000 1.134 166 R CA 1.682 57.990 56.100 0.346 0.000 0.952 166 R CB -0.333 30.145 30.300 0.297 0.000 0.850 166 R HN 0.510 nan 8.270 nan 0.000 0.433 167 K N -0.176 120.325 120.400 0.168 0.000 2.063 167 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 167 K C 2.026 178.682 176.600 0.093 0.000 1.048 167 K CA 1.648 58.008 56.287 0.122 0.000 0.928 167 K CB -0.353 32.205 32.500 0.097 0.000 0.713 167 K HN 0.168 nan 8.250 nan 0.000 0.442 168 Y N 0.157 120.418 120.300 -0.065 0.000 2.097 168 Y HA -0.275 4.275 4.550 -0.000 0.000 0.282 168 Y C 1.685 177.490 175.900 -0.159 0.000 1.152 168 Y CA 1.625 59.620 58.100 -0.174 0.000 1.136 168 Y CB -0.561 37.677 38.460 -0.370 0.000 0.975 168 Y HN 0.114 nan 8.280 nan 0.000 0.498 169 W N 0.811 121.929 121.300 -0.304 0.000 2.465 169 W HA -0.074 4.586 4.660 -0.000 0.000 0.268 169 W C 2.100 178.246 176.519 -0.621 0.000 1.242 169 W CA 0.894 57.739 57.345 -0.833 0.000 1.248 169 W CB -0.033 28.596 29.460 -1.385 0.000 1.118 169 W HN -0.034 nan 8.180 nan 0.000 0.587 170 K N -0.039 120.319 120.400 -0.070 0.000 2.486 170 K HA 0.055 4.375 4.320 -0.000 0.000 0.194 170 K C 1.177 177.836 176.600 0.098 0.000 1.033 170 K CA 0.229 56.581 56.287 0.108 0.000 1.004 170 K CB -0.180 32.422 32.500 0.170 0.000 0.798 170 K HN -0.024 nan 8.250 nan 0.000 0.495 171 G N 2.789 111.611 108.800 0.037 0.000 2.351 171 G HA2 0.022 3.982 3.960 -0.000 0.000 0.287 171 G HA3 0.022 3.982 3.960 -0.000 0.000 0.287 171 G C -0.162 174.686 174.900 -0.086 0.000 1.159 171 G CA -0.645 44.432 45.100 -0.037 0.000 0.929 171 G HN 0.271 nan 8.290 nan 0.000 0.435 177 L N 3.212 124.373 121.223 -0.102 0.000 2.314 177 L HA 0.544 4.884 4.340 -0.000 0.000 0.275 177 L C -2.478 174.427 176.870 0.060 0.000 1.068 177 L CA -1.857 52.891 54.840 -0.153 0.000 0.894 177 L CB 0.790 42.576 42.059 -0.455 0.000 1.275 177 L HN 0.246 nan 8.230 nan 0.000 0.432 178 P HA 0.064 nan 4.420 nan 0.000 0.269 178 P C -0.958 176.585 177.300 0.404 0.000 1.209 178 P CA -0.023 63.182 63.100 0.176 0.000 0.776 178 P CB 0.637 32.363 31.700 0.044 0.000 0.876 179 E N 2.135 122.511 120.200 0.294 0.000 2.114 179 E HA 0.300 4.650 4.350 -0.000 0.000 0.266 179 E C -1.106 175.573 176.600 0.132 0.000 0.896 179 E CA -0.838 55.691 56.400 0.215 0.000 0.750 179 E CB 0.460 30.274 29.700 0.191 0.000 1.121 179 E HN 0.212 nan 8.360 nan 0.000 0.413 180 L N 5.122 126.410 121.223 0.107 0.000 2.331 180 L HA 0.285 4.625 4.340 -0.000 0.000 0.278 180 L C -0.356 176.556 176.870 0.070 0.000 1.106 180 L CA -0.006 54.867 54.840 0.056 0.000 0.824 180 L CB 1.001 43.103 42.059 0.070 0.000 1.142 180 L HN 0.561 nan 8.230 nan 0.000 0.443 181 L N 5.908 127.171 121.223 0.067 0.000 2.289 181 L HA 0.582 4.922 4.340 -0.000 0.000 0.285 181 L C -0.228 176.659 176.870 0.029 0.000 1.049 181 L CA -0.531 54.300 54.840 -0.014 0.000 0.804 181 L CB 1.011 43.151 42.059 0.135 0.000 1.195 181 L HN 0.552 nan 8.230 nan 0.000 0.428 182 I N 0.856 121.416 120.570 -0.016 0.000 2.582 182 I HA 0.634 4.804 4.170 -0.000 0.000 0.292 182 I C -1.177 174.937 176.117 -0.006 0.000 1.066 182 I CA -0.629 60.711 61.300 0.067 0.000 1.053 182 I CB 2.171 40.264 38.000 0.155 0.000 1.241 182 I HN 0.596 nan 8.210 nan 0.000 0.421 183 N N 3.699 122.372 118.700 -0.044 0.000 2.629 183 N HA 0.946 5.686 4.740 -0.000 0.000 0.279 183 N C -0.089 175.243 175.510 -0.296 0.000 1.344 183 N CA -0.046 52.891 53.050 -0.188 0.000 0.789 183 N CB 1.642 39.916 38.487 -0.355 0.000 1.508 183 N HN 1.235 nan 8.380 nan 0.000 0.516 184 G N -0.613 107.887 108.800 -0.501 0.000 2.384 184 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.200 184 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.200 184 G C -1.771 173.155 174.900 0.044 0.000 1.205 184 G CA -0.658 44.276 45.100 -0.276 0.000 1.116 184 G HN 0.687 nan 8.290 nan 0.000 0.547 185 E N 0.547 120.742 120.200 -0.008 0.000 2.115 185 E HA 0.580 4.930 4.350 -0.000 0.000 0.282 185 E C -0.199 176.357 176.600 -0.074 0.000 0.987 185 E CA -0.160 56.239 56.400 -0.002 0.000 0.797 185 E CB 1.352 31.044 29.700 -0.013 0.000 1.086 185 E HN 0.479 nan 8.360 nan 0.000 0.397 186 I N 2.023 122.554 120.570 -0.064 0.000 2.406 186 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 186 I C 0.173 176.229 176.117 -0.100 0.000 0.999 186 I CA -0.552 60.682 61.300 -0.110 0.000 1.124 186 I CB 1.770 39.706 38.000 -0.107 0.000 1.289 186 I HN 0.328 nan 8.210 nan 0.000 0.441 187 E N 5.848 125.982 120.200 -0.111 0.000 2.234 187 E HA 0.424 4.773 4.350 -0.000 0.000 0.266 187 E C -1.517 175.031 176.600 -0.088 0.000 0.877 187 E CA -0.731 55.615 56.400 -0.091 0.000 0.758 187 E CB 2.483 32.141 29.700 -0.070 0.000 1.170 187 E HN 0.339 nan 8.360 nan 0.000 0.415 188 V N 5.315 125.172 119.914 -0.095 0.000 2.415 188 V HA 0.035 4.155 4.120 -0.000 0.000 0.267 188 V C 1.107 177.166 176.094 -0.059 0.000 1.042 188 V CA 0.023 62.274 62.300 -0.083 0.000 1.000 188 V CB 0.665 32.424 31.823 -0.107 0.000 1.015 188 V HN 0.652 nan 8.190 nan 0.000 0.478 189 V N 1.272 121.155 119.914 -0.052 0.000 3.528 189 V HA 0.501 4.621 4.120 -0.000 0.000 0.294 189 V C 0.331 176.386 176.094 -0.065 0.000 1.404 189 V CA 0.282 62.557 62.300 -0.041 0.000 1.065 189 V CB -0.090 31.729 31.823 -0.007 0.000 0.904 189 V HN 0.880 nan 8.190 nan 0.000 0.435 190 E N 0.194 120.353 120.200 -0.069 0.000 2.537 190 E HA 0.401 4.751 4.350 -0.000 0.000 0.301 190 E C -1.726 174.847 176.600 -0.045 0.000 0.990 190 E CA -0.684 55.676 56.400 -0.067 0.000 0.828 190 E CB 2.098 31.736 29.700 -0.104 0.000 1.243 190 E HN 0.372 nan 8.360 nan 0.000 0.414 191 I N 6.835 127.383 120.570 -0.037 0.000 2.282 191 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 191 I C 1.265 177.345 176.117 -0.062 0.000 1.090 191 I CA -0.179 61.104 61.300 -0.029 0.000 1.231 191 I CB 0.426 38.413 38.000 -0.021 0.000 1.434 191 I HN 0.622 nan 8.210 nan 0.000 0.487 192 I N 3.312 123.846 120.570 -0.059 0.000 2.202 192 I HA -0.106 4.063 4.170 -0.000 0.000 0.242 192 I C 0.346 176.378 176.117 -0.143 0.000 1.091 192 I CA 1.364 62.587 61.300 -0.128 0.000 1.368 192 I CB -0.068 37.824 38.000 -0.180 0.000 1.058 192 I HN 0.514 nan 8.210 nan 0.000 0.410 193 D N 1.125 121.438 120.400 -0.145 0.000 2.593 193 D HA 0.236 4.876 4.640 -0.000 0.000 0.251 193 D C -1.160 174.877 176.300 -0.439 0.000 1.140 193 D CA -0.365 53.395 54.000 -0.400 0.000 0.855 193 D CB 1.911 42.325 40.800 -0.644 0.000 1.267 193 D HN -0.011 nan 8.370 nan 0.000 0.532 194 D N 2.291 122.453 120.400 -0.397 0.000 2.280 194 D HA 0.285 4.925 4.640 -0.000 0.000 0.243 194 D C 0.069 176.109 176.300 -0.433 0.000 1.129 194 D CA 0.006 53.826 54.000 -0.300 0.000 0.848 194 D CB 1.018 41.743 40.800 -0.124 0.000 1.107 194 D HN 0.190 nan 8.370 nan 0.000 0.471 195 F N 0.000 119.975 119.950 0.042 0.000 2.286 195 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 195 F CA 0.000 58.024 58.000 0.040 0.000 1.383 195 F CB 0.000 39.025 39.000 0.042 0.000 1.145 195 F HN 0.000 nan 8.300 nan 0.000 0.574