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 2ofk_1_A DATA FIRST_RESID 2 DATA SEQUENCE QRCDWVSQDP LYIAYHDNEW GVPETDSRKL FEMICLEGQQ AGLSWITVLK DATA SEQUENCE KRENYRACFH QFDPIRIAAM QEEDVERLLQ NTGIIRHRGK IQAIISNARA DATA SEQUENCE WLAMEQNGES FADFVWSFVD GQPQITQAAS LDKIPTSTPA SDALAKALKK DATA SEQUENCE RGFKFVGTTI CYSFMQACGL VNDHITGCFC HP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.081 176.000 0.135 0.000 1.003 2 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 2 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 3 R N -0.199 120.299 120.500 -0.002 0.000 2.892 3 R HA 0.819 5.158 4.340 -0.001 0.000 0.265 3 R C -0.367 175.752 176.300 -0.302 0.000 1.025 3 R CA -0.691 55.335 56.100 -0.122 0.000 0.982 3 R CB 1.958 32.041 30.300 -0.361 0.000 1.185 3 R HN 0.855 nan 8.270 nan 0.000 0.484 4 C N 1.354 120.370 119.300 -0.472 0.000 2.550 4 C HA -0.081 4.379 4.460 -0.001 0.000 0.406 4 C C 1.859 176.398 174.990 -0.753 0.000 1.366 4 C CA 0.303 58.950 59.018 -0.619 0.000 1.712 4 C CB -0.328 26.805 27.740 -1.012 0.000 2.613 4 C HN 0.842 nan 8.230 nan 0.000 0.608 5 D N 1.254 121.388 120.400 -0.444 0.000 2.219 5 D HA -0.079 4.560 4.640 -0.001 0.000 0.205 5 D C 1.969 178.130 176.300 -0.232 0.000 0.970 5 D CA 1.081 54.925 54.000 -0.259 0.000 0.851 5 D CB -0.027 40.724 40.800 -0.082 0.000 0.943 5 D HN 0.878 nan 8.370 nan 0.000 0.488 6 W N 0.555 121.755 121.300 -0.167 0.000 2.699 6 W HA 0.134 4.794 4.660 -0.001 0.000 0.249 6 W C -0.101 176.279 176.519 -0.231 0.000 1.280 6 W CA -0.197 57.056 57.345 -0.155 0.000 1.345 6 W CB -1.095 28.272 29.460 -0.154 0.000 1.128 6 W HN -0.274 nan 8.180 nan 0.000 0.642 7 V N 3.431 122.954 119.914 -0.651 0.000 2.715 7 V HA 0.048 4.168 4.120 -0.001 0.000 0.299 7 V C 1.182 177.120 176.094 -0.261 0.000 1.054 7 V CA 0.125 62.006 62.300 -0.698 0.000 1.077 7 V CB 0.864 32.106 31.823 -0.969 0.000 0.972 7 V HN 0.172 nan 8.190 nan 0.000 0.484 8 S N 3.454 119.123 115.700 -0.051 0.000 2.623 8 S HA 0.281 4.751 4.470 -0.001 0.000 0.278 8 S C 0.486 175.109 174.600 0.038 0.000 1.148 8 S CA -0.598 57.657 58.200 0.093 0.000 1.028 8 S CB 0.980 64.342 63.200 0.269 0.000 1.145 8 S HN 0.589 nan 8.310 nan 0.000 0.523 9 Q N 0.637 120.473 119.800 0.060 0.000 2.403 9 Q HA 0.206 4.545 4.340 -0.001 0.000 0.203 9 Q C -0.415 175.629 176.000 0.073 0.000 0.932 9 Q CA 0.159 55.986 55.803 0.040 0.000 0.945 9 Q CB -0.431 28.323 28.738 0.026 0.000 1.045 9 Q HN 0.668 nan 8.270 nan 0.000 0.511 10 D N 2.031 122.507 120.400 0.127 0.000 2.401 10 D HA -0.003 4.636 4.640 -0.001 0.000 0.254 10 D C -1.470 174.924 176.300 0.157 0.000 1.192 10 D CA -1.632 52.452 54.000 0.140 0.000 0.885 10 D CB 1.464 42.365 40.800 0.169 0.000 1.147 10 D HN -0.011 nan 8.370 nan 0.000 0.478 11 P HA -0.149 nan 4.420 nan 0.000 0.220 11 P C 1.730 179.132 177.300 0.170 0.000 1.148 11 P CA 0.283 63.457 63.100 0.122 0.000 0.803 11 P CB 0.464 32.217 31.700 0.087 0.000 0.782 12 L N -1.294 120.034 121.223 0.175 0.000 2.046 12 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 12 L C 2.634 179.713 176.870 0.348 0.000 1.077 12 L CA 1.751 56.712 54.840 0.202 0.000 0.747 12 L CB -1.397 40.736 42.059 0.125 0.000 0.896 12 L HN -0.133 nan 8.230 nan 0.000 0.432 13 Y N -0.323 120.093 120.300 0.194 0.000 2.286 13 Y HA -0.073 4.477 4.550 -0.001 0.000 0.293 13 Y C 2.362 178.458 175.900 0.328 0.000 1.124 13 Y CA 1.116 59.393 58.100 0.295 0.000 1.178 13 Y CB -0.292 38.307 38.460 0.232 0.000 1.010 13 Y HN 0.171 nan 8.280 nan 0.000 0.536 14 I N -0.174 120.568 120.570 0.288 0.000 2.163 14 I HA -0.349 3.820 4.170 -0.001 0.000 0.243 14 I C 2.651 178.921 176.117 0.255 0.000 1.085 14 I CA 1.401 62.800 61.300 0.166 0.000 1.347 14 I CB -0.733 37.327 38.000 0.100 0.000 1.044 14 I HN 0.147 nan 8.210 nan 0.000 0.408 15 A N 0.134 123.112 122.820 0.263 0.000 1.908 15 A HA -0.305 4.014 4.320 -0.001 0.000 0.218 15 A C 2.317 180.078 177.584 0.296 0.000 1.181 15 A CA 1.822 54.008 52.037 0.248 0.000 0.627 15 A CB -1.193 17.938 19.000 0.217 0.000 0.818 15 A HN 0.560 nan 8.150 nan 0.000 0.445 16 Y N -0.167 120.324 120.300 0.318 0.000 2.097 16 Y HA -0.326 4.224 4.550 -0.001 0.000 0.282 16 Y C 2.566 178.696 175.900 0.383 0.000 1.152 16 Y CA 2.506 60.841 58.100 0.391 0.000 1.136 16 Y CB -0.480 38.328 38.460 0.580 0.000 0.975 16 Y HN 0.611 nan 8.280 nan 0.000 0.498 17 H N -0.187 118.986 119.070 0.171 0.000 2.319 17 H HA -0.166 4.389 4.556 -0.001 0.000 0.299 17 H C 1.297 176.673 175.328 0.080 0.000 1.092 17 H CA 2.190 58.267 56.048 0.049 0.000 1.302 17 H CB -0.227 29.419 29.762 -0.193 0.000 1.373 17 H HN 0.421 nan 8.280 nan 0.000 0.497 18 D N -0.081 120.372 120.400 0.088 0.000 2.194 18 D HA -0.070 4.569 4.640 -0.001 0.000 0.204 18 D C 1.540 177.829 176.300 -0.020 0.000 0.964 18 D CA 0.737 54.781 54.000 0.073 0.000 0.846 18 D CB -0.037 40.944 40.800 0.302 0.000 0.962 18 D HN 0.433 nan 8.370 nan 0.000 0.490 19 N N -0.369 118.337 118.700 0.009 0.000 2.273 19 N HA 0.076 4.815 4.740 -0.001 0.000 0.192 19 N C 1.021 176.514 175.510 -0.028 0.000 1.132 19 N CA 0.245 53.303 53.050 0.012 0.000 0.887 19 N CB 1.118 39.649 38.487 0.073 0.000 1.048 19 N HN 0.260 nan 8.380 nan 0.000 0.490 20 E N -0.908 119.226 120.200 -0.110 0.000 2.564 20 E HA 0.054 4.404 4.350 -0.001 0.000 0.203 20 E C -0.373 176.103 176.600 -0.206 0.000 0.867 20 E CA -0.405 55.910 56.400 -0.141 0.000 1.250 20 E CB 0.605 30.237 29.700 -0.113 0.000 1.215 20 E HN 0.066 nan 8.360 nan 0.000 0.566 21 W N 2.286 123.236 121.300 -0.584 0.000 2.251 21 W HA 0.238 4.898 4.660 -0.001 0.000 0.327 21 W C 1.214 177.598 176.519 -0.226 0.000 1.361 21 W CA 2.085 59.167 57.345 -0.439 0.000 1.234 21 W CB 0.561 29.798 29.460 -0.372 0.000 1.212 21 W HN 0.403 nan 8.180 nan 0.000 0.557 22 G N 2.871 111.228 108.800 -0.739 0.000 2.184 22 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.264 22 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.264 22 G C -0.309 174.424 174.900 -0.278 0.000 0.975 22 G CA 0.088 44.806 45.100 -0.636 0.000 0.642 22 G HN 0.643 nan 8.290 nan 0.000 0.536 23 V N 2.189 121.984 119.914 -0.198 0.000 2.432 23 V HA 0.378 4.497 4.120 -0.001 0.000 0.271 23 V C -1.487 174.561 176.094 -0.076 0.000 1.046 23 V CA -1.430 60.804 62.300 -0.110 0.000 0.945 23 V CB 1.260 33.039 31.823 -0.074 0.000 0.992 23 V HN 0.106 nan 8.190 nan 0.000 0.471 24 P HA 0.122 nan 4.420 nan 0.000 0.263 24 P C -0.526 176.849 177.300 0.124 0.000 1.195 24 P CA 0.174 63.352 63.100 0.131 0.000 0.762 24 P CB 0.463 32.223 31.700 0.101 0.000 0.799 25 E N 2.114 122.449 120.200 0.225 0.000 2.145 25 E HA 0.332 4.682 4.350 -0.001 0.000 0.270 25 E C 0.204 177.014 176.600 0.351 0.000 0.906 25 E CA -0.433 56.080 56.400 0.188 0.000 0.761 25 E CB 0.484 30.243 29.700 0.098 0.000 1.116 25 E HN 0.367 nan 8.360 nan 0.000 0.408 26 T N 0.064 114.739 114.554 0.203 0.000 3.040 26 T HA 0.215 4.564 4.350 -0.001 0.000 0.266 26 T C 0.130 174.948 174.700 0.197 0.000 1.005 26 T CA -0.392 61.807 62.100 0.166 0.000 0.906 26 T CB -0.119 68.683 68.868 -0.109 0.000 1.082 26 T HN 0.354 nan 8.240 nan 0.000 0.531 27 D N 1.180 121.711 120.400 0.219 0.000 2.277 27 D HA 0.394 5.033 4.640 -0.001 0.000 0.249 27 D C 1.390 177.911 176.300 0.368 0.000 1.134 27 D CA -0.089 54.058 54.000 0.246 0.000 0.863 27 D CB 1.618 42.540 40.800 0.203 0.000 1.143 27 D HN 0.025 nan 8.370 nan 0.000 0.458 28 S N 2.695 118.658 115.700 0.439 0.000 2.370 28 S HA -0.203 4.266 4.470 -0.001 0.000 0.226 28 S C 2.085 177.152 174.600 0.779 0.000 1.033 28 S CA 1.177 59.791 58.200 0.690 0.000 1.011 28 S CB 0.103 63.703 63.200 0.667 0.000 0.852 28 S HN 0.447 nan 8.310 nan 0.000 0.457 29 R N 0.792 121.606 120.500 0.523 0.000 2.092 29 R HA 0.180 4.519 4.340 -0.001 0.000 0.231 29 R C 2.431 178.906 176.300 0.292 0.000 1.119 29 R CA 1.420 57.689 56.100 0.281 0.000 0.970 29 R CB -0.945 29.456 30.300 0.168 0.000 0.864 29 R HN 0.619 nan 8.270 nan 0.000 0.440 30 K N 0.508 121.076 120.400 0.281 0.000 2.097 30 K HA 0.072 4.391 4.320 -0.001 0.000 0.205 30 K C 2.248 178.996 176.600 0.246 0.000 1.050 30 K CA 1.273 57.687 56.287 0.211 0.000 0.938 30 K CB -0.269 32.341 32.500 0.184 0.000 0.718 30 K HN 0.185 nan 8.250 nan 0.000 0.442 31 L N 0.028 121.496 121.223 0.409 0.000 2.046 31 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 31 L C 2.330 179.573 176.870 0.622 0.000 1.077 31 L CA 0.976 56.168 54.840 0.587 0.000 0.747 31 L CB -0.420 42.079 42.059 0.733 0.000 0.896 31 L HN 0.129 nan 8.230 nan 0.000 0.432 32 F N 1.255 121.410 119.950 0.342 0.000 2.095 32 F HA -0.282 4.244 4.527 -0.001 0.000 0.298 32 F C 2.554 178.288 175.800 -0.110 0.000 1.104 32 F CA 2.123 60.097 58.000 -0.043 0.000 1.232 32 F CB -0.332 38.355 39.000 -0.521 0.000 0.987 32 F HN 0.134 nan 8.300 nan 0.000 0.475 33 E N -0.306 119.651 120.200 -0.405 0.000 2.085 33 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 33 E C 2.149 178.345 176.600 -0.674 0.000 0.994 33 E CA 1.738 57.592 56.400 -0.910 0.000 0.801 33 E CB -0.142 29.145 29.700 -0.688 0.000 0.743 33 E HN 0.356 nan 8.360 nan 0.000 0.453 34 M N 0.129 119.606 119.600 -0.205 0.000 2.200 34 M HA -0.052 4.427 4.480 -0.001 0.000 0.265 34 M C 2.348 178.678 176.300 0.050 0.000 1.066 34 M CA 0.662 55.961 55.300 -0.001 0.000 1.127 34 M CB -0.603 32.095 32.600 0.163 0.000 1.379 34 M HN 0.259 nan 8.290 nan 0.000 0.420 35 I N 0.191 120.743 120.570 -0.030 0.000 2.361 35 I HA -0.250 3.919 4.170 -0.001 0.000 0.251 35 I C 2.271 178.242 176.117 -0.243 0.000 1.133 35 I CA 1.296 62.426 61.300 -0.283 0.000 1.413 35 I CB -0.306 37.388 38.000 -0.510 0.000 1.073 35 I HN 0.253 nan 8.210 nan 0.000 0.424 36 C N -0.154 118.913 119.300 -0.388 0.000 2.462 36 C HA -0.105 4.354 4.460 -0.001 0.000 0.278 36 C C 2.703 177.492 174.990 -0.335 0.000 1.253 36 C CA 0.656 59.441 59.018 -0.388 0.000 1.713 36 C CB -1.193 26.223 27.740 -0.540 0.000 2.049 36 C HN 0.464 nan 8.230 nan 0.000 0.477 37 L N 0.679 121.681 121.223 -0.368 0.000 2.131 37 L HA -0.143 4.197 4.340 -0.001 0.000 0.210 37 L C 2.740 179.606 176.870 -0.006 0.000 1.092 37 L CA 1.275 55.947 54.840 -0.279 0.000 0.759 37 L CB -0.713 41.245 42.059 -0.169 0.000 0.903 37 L HN 0.398 nan 8.230 nan 0.000 0.435 38 E N 0.184 120.415 120.200 0.050 0.000 2.106 38 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 38 E C 2.203 178.840 176.600 0.062 0.000 0.984 38 E CA 1.296 57.759 56.400 0.106 0.000 0.806 38 E CB -0.245 29.495 29.700 0.066 0.000 0.750 38 E HN 0.529 nan 8.360 nan 0.000 0.458 39 G N 1.318 110.120 108.800 0.004 0.000 2.408 39 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 39 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 39 G C 1.476 176.379 174.900 0.006 0.000 1.150 39 G CA 0.197 45.344 45.100 0.079 0.000 0.776 39 G HN 0.127 nan 8.290 nan 0.000 0.542 40 Q N 0.080 119.794 119.800 -0.143 0.000 2.297 40 Q HA -0.103 4.236 4.340 -0.001 0.000 0.208 40 Q C 2.219 178.170 176.000 -0.082 0.000 0.981 40 Q CA 0.874 56.560 55.803 -0.194 0.000 0.876 40 Q CB -0.286 28.260 28.738 -0.320 0.000 0.921 40 Q HN 0.644 nan 8.270 nan 0.000 0.446 41 Q N -0.012 119.791 119.800 0.005 0.000 2.444 41 Q HA 0.144 4.483 4.340 -0.001 0.000 0.206 41 Q C -0.315 175.730 176.000 0.075 0.000 0.948 41 Q CA -0.118 55.721 55.803 0.060 0.000 0.946 41 Q CB 0.261 29.118 28.738 0.198 0.000 1.027 41 Q HN 0.206 nan 8.270 nan 0.000 0.513 42 A N -0.166 122.714 122.820 0.099 0.000 2.548 42 A HA 0.342 4.661 4.320 -0.001 0.000 0.247 42 A C 1.183 178.820 177.584 0.088 0.000 1.067 42 A CA 0.828 52.937 52.037 0.119 0.000 0.757 42 A CB -0.447 18.686 19.000 0.220 0.000 0.996 42 A HN 0.580 nan 8.150 nan 0.000 0.504 43 G N 1.049 109.889 108.800 0.067 0.000 2.184 43 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.264 43 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.264 43 G C 0.094 175.024 174.900 0.050 0.000 0.975 43 G CA 0.812 45.947 45.100 0.059 0.000 0.642 43 G HN 0.862 nan 8.290 nan 0.000 0.536 44 L N -0.184 121.067 121.223 0.047 0.000 2.183 44 L HA 0.777 5.117 4.340 -0.001 0.000 0.253 44 L C 0.830 177.724 176.870 0.040 0.000 1.048 44 L CA -0.546 54.314 54.840 0.033 0.000 0.890 44 L CB 1.837 43.906 42.059 0.015 0.000 1.476 44 L HN 0.309 nan 8.230 nan 0.000 0.455 45 S N -1.854 113.859 115.700 0.022 0.000 2.651 45 S HA 0.168 4.637 4.470 -0.001 0.000 0.291 45 S C 0.474 175.091 174.600 0.028 0.000 1.141 45 S CA -0.777 57.445 58.200 0.036 0.000 1.027 45 S CB 1.294 64.501 63.200 0.011 0.000 1.043 45 S HN 0.843 nan 8.310 nan 0.000 0.530 46 W N 1.712 122.918 121.300 -0.156 0.000 2.363 46 W HA -0.146 4.514 4.660 -0.001 0.000 0.296 46 W C 1.444 177.759 176.519 -0.339 0.000 1.212 46 W CA 0.785 57.985 57.345 -0.241 0.000 1.260 46 W CB -0.159 29.149 29.460 -0.252 0.000 1.131 46 W HN 0.755 nan 8.180 nan 0.000 0.530 47 I N 1.634 121.934 120.570 -0.450 0.000 2.335 47 I HA -0.282 3.888 4.170 -0.001 0.000 0.251 47 I C 2.286 178.144 176.117 -0.433 0.000 1.129 47 I CA 2.141 63.101 61.300 -0.568 0.000 1.402 47 I CB -0.796 36.962 38.000 -0.405 0.000 1.069 47 I HN -0.199 nan 8.210 nan 0.000 0.424 48 T N -0.423 113.949 114.554 -0.302 0.000 2.746 48 T HA -0.135 4.215 4.350 -0.001 0.000 0.267 48 T C 1.982 176.517 174.700 -0.275 0.000 1.039 48 T CA 1.832 63.803 62.100 -0.215 0.000 1.142 48 T CB -0.339 68.456 68.868 -0.121 0.000 0.866 48 T HN 0.213 nan 8.240 nan 0.000 0.444 49 V N 1.103 120.745 119.914 -0.452 0.000 2.407 49 V HA -0.014 4.105 4.120 -0.001 0.000 0.245 49 V C 2.339 178.016 176.094 -0.695 0.000 1.041 49 V CA 0.898 62.878 62.300 -0.534 0.000 1.040 49 V CB -0.604 30.805 31.823 -0.691 0.000 0.671 49 V HN 0.295 nan 8.190 nan 0.000 0.455 50 L N 0.564 121.123 121.223 -1.107 0.000 2.012 50 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 50 L C 2.360 179.007 176.870 -0.372 0.000 1.073 50 L CA 2.012 56.341 54.840 -0.852 0.000 0.748 50 L CB -0.740 40.741 42.059 -0.964 0.000 0.891 50 L HN 0.213 nan 8.230 nan 0.000 0.431 51 K N -0.638 119.578 120.400 -0.307 0.000 2.283 51 K HA -0.138 4.182 4.320 -0.001 0.000 0.202 51 K C 1.652 178.200 176.600 -0.087 0.000 1.048 51 K CA 1.149 57.346 56.287 -0.151 0.000 0.948 51 K CB -0.042 32.379 32.500 -0.131 0.000 0.742 51 K HN 0.386 nan 8.250 nan 0.000 0.458 52 K N 0.210 120.562 120.400 -0.080 0.000 2.374 52 K HA 0.048 4.367 4.320 -0.001 0.000 0.196 52 K C 1.696 178.394 176.600 0.164 0.000 1.023 52 K CA -0.114 56.192 56.287 0.032 0.000 1.103 52 K CB 0.343 32.896 32.500 0.088 0.000 0.848 52 K HN 0.034 nan 8.250 nan 0.000 0.528 53 R N 1.653 122.200 120.500 0.077 0.000 2.091 53 R HA -0.154 4.185 4.340 -0.001 0.000 0.238 53 R C 1.463 177.895 176.300 0.219 0.000 1.136 53 R CA 1.495 57.683 56.100 0.148 0.000 0.959 53 R CB 0.150 30.462 30.300 0.020 0.000 0.856 53 R HN 0.036 nan 8.270 nan 0.000 0.437 54 E N 0.580 120.859 120.200 0.132 0.000 2.153 54 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 54 E C 1.584 178.244 176.600 0.101 0.000 0.988 54 E CA 1.396 57.867 56.400 0.117 0.000 0.811 54 E CB -0.373 29.370 29.700 0.072 0.000 0.746 54 E HN 0.576 nan 8.360 nan 0.000 0.466 55 N N -0.416 118.323 118.700 0.065 0.000 2.142 55 N HA -0.145 4.595 4.740 -0.001 0.000 0.186 55 N C 1.813 177.317 175.510 -0.011 0.000 1.023 55 N CA 0.748 53.784 53.050 -0.024 0.000 0.852 55 N CB -0.250 38.174 38.487 -0.105 0.000 0.998 55 N HN 0.154 nan 8.380 nan 0.000 0.424 56 Y N 1.417 121.791 120.300 0.123 0.000 2.145 56 Y HA -0.112 4.438 4.550 -0.001 0.000 0.286 56 Y C 2.433 178.444 175.900 0.185 0.000 1.145 56 Y CA 1.221 59.477 58.100 0.259 0.000 1.148 56 Y CB -0.002 38.668 38.460 0.350 0.000 0.981 56 Y HN -0.030 nan 8.280 nan 0.000 0.507 57 R N -0.488 120.240 120.500 0.381 0.000 2.120 57 R HA -0.156 4.184 4.340 -0.001 0.000 0.234 57 R C 2.424 178.759 176.300 0.060 0.000 1.123 57 R CA 1.056 57.309 56.100 0.254 0.000 0.975 57 R CB -0.483 29.990 30.300 0.288 0.000 0.866 57 R HN 0.321 nan 8.270 nan 0.000 0.446 58 A N 0.530 123.361 122.820 0.018 0.000 1.929 58 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 58 A C 2.056 179.508 177.584 -0.220 0.000 1.176 58 A CA 1.236 53.227 52.037 -0.078 0.000 0.628 58 A CB -0.252 18.707 19.000 -0.068 0.000 0.816 58 A HN 0.575 nan 8.150 nan 0.000 0.444 59 C N -3.171 115.952 119.300 -0.295 0.000 2.906 59 C HA 0.530 4.989 4.460 -0.001 0.000 0.274 59 C C 0.679 175.119 174.990 -0.916 0.000 1.257 59 C CA -0.653 58.025 59.018 -0.567 0.000 1.695 59 C CB -1.840 25.561 27.740 -0.565 0.000 1.958 59 C HN 0.379 nan 8.230 nan 0.000 0.619 60 F N 0.324 120.014 119.950 -0.433 0.000 2.908 60 F HA 0.288 4.815 4.527 -0.001 0.000 0.328 60 F C 0.652 176.240 175.800 -0.353 0.000 1.211 60 F CA -0.566 57.154 58.000 -0.467 0.000 1.291 60 F CB -1.208 37.388 39.000 -0.674 0.000 0.962 60 F HN 0.299 nan 8.300 nan 0.000 0.505 61 H N -0.729 118.278 119.070 -0.104 0.000 2.713 61 H HA -0.252 4.303 4.556 -0.001 0.000 0.311 61 H C 0.478 175.804 175.328 -0.005 0.000 1.175 61 H CA 0.344 56.362 56.048 -0.050 0.000 1.143 61 H CB -1.797 27.942 29.762 -0.039 0.000 1.434 61 H HN 0.288 nan 8.280 nan 0.000 0.418 62 Q N -2.667 117.181 119.800 0.079 0.000 2.461 62 Q HA -0.240 4.099 4.340 -0.001 0.000 0.273 62 Q C 0.126 176.313 176.000 0.312 0.000 1.163 62 Q CA 1.345 57.261 55.803 0.187 0.000 0.929 62 Q CB -2.180 26.657 28.738 0.165 0.000 1.334 62 Q HN 0.717 nan 8.270 nan 0.000 0.499 63 F N -1.772 118.310 119.950 0.219 0.000 3.091 63 F HA -0.246 4.281 4.527 -0.001 0.000 0.288 63 F C 0.532 176.435 175.800 0.172 0.000 0.907 63 F CA 1.009 59.165 58.000 0.259 0.000 1.028 63 F CB -1.100 38.015 39.000 0.191 0.000 1.022 63 F HN 0.318 nan 8.300 nan 0.000 0.665 64 D N 1.104 121.603 120.400 0.165 0.000 2.338 64 D HA 0.197 4.837 4.640 -0.001 0.000 0.255 64 D C -1.424 174.796 176.300 -0.134 0.000 1.237 64 D CA -2.177 51.820 54.000 -0.006 0.000 0.883 64 D CB 1.155 41.964 40.800 0.015 0.000 1.087 64 D HN -0.047 nan 8.370 nan 0.000 0.485 65 P HA -0.060 nan 4.420 nan 0.000 0.220 65 P C 1.499 178.664 177.300 -0.225 0.000 1.148 65 P CA 0.736 63.500 63.100 -0.560 0.000 0.803 65 P CB 0.240 31.259 31.700 -1.135 0.000 0.782 66 I N -0.774 119.710 120.570 -0.143 0.000 2.179 66 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 66 I C 2.511 178.569 176.117 -0.099 0.000 1.088 66 I CA 1.607 62.862 61.300 -0.076 0.000 1.357 66 I CB -0.381 37.593 38.000 -0.043 0.000 1.051 66 I HN -0.124 nan 8.210 nan 0.000 0.409 67 R N 0.430 120.843 120.500 -0.146 0.000 2.090 67 R HA -0.018 4.321 4.340 -0.001 0.000 0.228 67 R C 2.325 178.527 176.300 -0.163 0.000 1.110 67 R CA 1.126 57.062 56.100 -0.274 0.000 0.973 67 R CB -0.201 29.756 30.300 -0.571 0.000 0.869 67 R HN 0.338 nan 8.270 nan 0.000 0.440 68 I N 0.564 121.129 120.570 -0.007 0.000 2.252 68 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 68 I C 2.485 178.644 176.117 0.070 0.000 1.102 68 I CA 1.146 62.527 61.300 0.135 0.000 1.385 68 I CB -0.327 37.802 38.000 0.215 0.000 1.064 68 I HN 0.160 nan 8.210 nan 0.000 0.414 69 A N 0.638 123.460 122.820 0.003 0.000 2.019 69 A HA -0.064 4.256 4.320 -0.001 0.000 0.219 69 A C 2.362 179.945 177.584 -0.001 0.000 1.164 69 A CA 1.612 53.648 52.037 -0.002 0.000 0.644 69 A CB -0.601 18.382 19.000 -0.027 0.000 0.805 69 A HN 0.433 nan 8.150 nan 0.000 0.449 70 A N -1.068 121.743 122.820 -0.016 0.000 2.238 70 A HA 0.378 4.697 4.320 -0.001 0.000 0.208 70 A C 1.067 178.651 177.584 -0.001 0.000 1.177 70 A CA -0.100 51.925 52.037 -0.020 0.000 0.804 70 A CB -0.447 18.523 19.000 -0.049 0.000 0.823 70 A HN 0.544 nan 8.150 nan 0.000 0.482 71 M N 0.806 120.423 119.600 0.028 0.000 2.248 71 M HA 0.139 4.619 4.480 -0.001 0.000 0.337 71 M C 0.313 176.631 176.300 0.031 0.000 1.121 71 M CA 0.610 55.936 55.300 0.044 0.000 1.155 71 M CB 0.513 33.165 32.600 0.086 0.000 1.514 71 M HN 0.334 nan 8.290 nan 0.000 0.452 72 Q N 0.757 120.569 119.800 0.021 0.000 2.873 72 Q HA 0.173 4.513 4.340 -0.001 0.000 0.297 72 Q C 0.471 176.479 176.000 0.014 0.000 1.064 72 Q CA -0.490 55.323 55.803 0.015 0.000 0.816 72 Q CB 0.665 29.407 28.738 0.006 0.000 1.481 72 Q HN 0.641 nan 8.270 nan 0.000 0.488 73 E N 1.198 121.405 120.200 0.011 0.000 2.130 73 E HA -0.244 4.105 4.350 -0.001 0.000 0.196 73 E C 1.143 177.743 176.600 -0.000 0.000 0.998 73 E CA 2.184 58.590 56.400 0.009 0.000 0.806 73 E CB 0.181 29.885 29.700 0.007 0.000 0.738 73 E HN 0.547 nan 8.360 nan 0.000 0.459 74 E N 0.548 120.745 120.200 -0.005 0.000 2.110 74 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 74 E C 1.742 178.328 176.600 -0.024 0.000 0.988 74 E CA 1.458 57.850 56.400 -0.014 0.000 0.804 74 E CB -0.128 29.563 29.700 -0.015 0.000 0.745 74 E HN 0.426 nan 8.360 nan 0.000 0.458 75 D N -0.083 120.304 120.400 -0.022 0.000 2.117 75 D HA -0.113 4.526 4.640 -0.001 0.000 0.198 75 D C 2.029 178.300 176.300 -0.048 0.000 0.982 75 D CA 1.018 54.993 54.000 -0.042 0.000 0.828 75 D CB -0.075 40.709 40.800 -0.026 0.000 0.967 75 D HN 0.064 nan 8.370 nan 0.000 0.464 76 V N 1.831 121.738 119.914 -0.012 0.000 2.332 76 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 76 V C 2.336 178.422 176.094 -0.015 0.000 1.055 76 V CA 1.713 64.015 62.300 0.005 0.000 1.038 76 V CB -0.528 31.312 31.823 0.029 0.000 0.651 76 V HN 0.187 nan 8.190 nan 0.000 0.450 77 E N -0.217 119.971 120.200 -0.020 0.000 2.077 77 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 77 E C 2.488 179.063 176.600 -0.042 0.000 0.989 77 E CA 1.112 57.496 56.400 -0.026 0.000 0.800 77 E CB -0.183 29.504 29.700 -0.022 0.000 0.746 77 E HN 0.565 nan 8.360 nan 0.000 0.452 78 R N 0.466 120.931 120.500 -0.057 0.000 2.075 78 R HA -0.087 4.253 4.340 -0.001 0.000 0.232 78 R C 2.496 178.735 176.300 -0.102 0.000 1.126 78 R CA 0.911 56.964 56.100 -0.079 0.000 0.963 78 R CB -0.349 29.896 30.300 -0.091 0.000 0.858 78 R HN 0.169 nan 8.270 nan 0.000 0.435 79 L N 0.697 121.849 121.223 -0.119 0.000 2.131 79 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 79 L C 2.200 179.021 176.870 -0.081 0.000 1.092 79 L CA 0.995 55.750 54.840 -0.141 0.000 0.759 79 L CB -0.356 41.611 42.059 -0.153 0.000 0.903 79 L HN 0.181 nan 8.230 nan 0.000 0.435 80 L N -0.495 120.700 121.223 -0.047 0.000 2.450 80 L HA -0.161 4.178 4.340 -0.001 0.000 0.224 80 L C 1.997 178.842 176.870 -0.041 0.000 1.149 80 L CA 0.526 55.348 54.840 -0.029 0.000 0.816 80 L CB -0.244 41.804 42.059 -0.018 0.000 0.932 80 L HN 0.352 nan 8.230 nan 0.000 0.449 81 Q N -1.022 118.744 119.800 -0.057 0.000 2.319 81 Q HA 0.105 4.444 4.340 -0.001 0.000 0.202 81 Q C 0.029 175.986 176.000 -0.072 0.000 0.896 81 Q CA 0.125 55.893 55.803 -0.057 0.000 0.942 81 Q CB -0.032 28.673 28.738 -0.055 0.000 1.083 81 Q HN 0.415 nan 8.270 nan 0.000 0.510 82 N N 0.816 119.461 118.700 -0.091 0.000 2.462 82 N HA 0.047 4.786 4.740 -0.001 0.000 0.242 82 N C 0.927 176.373 175.510 -0.106 0.000 1.010 82 N CA 0.050 53.031 53.050 -0.115 0.000 0.939 82 N CB 0.914 39.301 38.487 -0.166 0.000 1.127 82 N HN -0.024 nan 8.380 nan 0.000 0.509 83 T N -0.316 114.185 114.554 -0.087 0.000 3.118 83 T HA 0.032 4.381 4.350 -0.001 0.000 0.260 83 T C 1.662 176.309 174.700 -0.089 0.000 1.139 83 T CA 0.460 62.516 62.100 -0.073 0.000 1.085 83 T CB -0.004 68.831 68.868 -0.055 0.000 0.934 83 T HN 0.453 nan 8.240 nan 0.000 0.518 84 G N 1.573 110.302 108.800 -0.118 0.000 2.712 84 G HA2 0.344 4.303 3.960 -0.001 0.000 0.212 84 G HA3 0.344 4.303 3.960 -0.001 0.000 0.212 84 G C 0.702 175.475 174.900 -0.212 0.000 1.142 84 G CA 0.270 45.289 45.100 -0.136 0.000 0.789 84 G HN 0.783 nan 8.290 nan 0.000 0.535 85 I N -3.118 117.293 120.570 -0.266 0.000 3.540 85 I HA 0.551 4.720 4.170 -0.001 0.000 0.288 85 I C -0.493 175.537 176.117 -0.145 0.000 1.169 85 I CA -1.545 59.504 61.300 -0.419 0.000 1.038 85 I CB 1.348 38.938 38.000 -0.682 0.000 1.338 85 I HN -0.339 nan 8.210 nan 0.000 0.507 86 I N 2.229 122.787 120.570 -0.020 0.000 2.301 86 I HA 0.283 4.452 4.170 -0.001 0.000 0.292 86 I C 0.134 176.293 176.117 0.070 0.000 1.046 86 I CA -0.064 61.274 61.300 0.063 0.000 1.282 86 I CB 0.427 38.496 38.000 0.114 0.000 1.409 86 I HN 0.589 nan 8.210 nan 0.000 0.484 87 R N 5.574 126.105 120.500 0.052 0.000 2.893 87 R HA 0.163 4.502 4.340 -0.001 0.000 0.243 87 R C -0.261 176.102 176.300 0.104 0.000 1.481 87 R CA -0.069 56.061 56.100 0.051 0.000 1.250 87 R CB -0.204 30.101 30.300 0.009 0.000 1.213 87 R HN 0.451 nan 8.270 nan 0.000 0.609 88 H N 1.825 120.896 119.070 0.002 0.000 2.934 88 H HA 0.121 4.676 4.556 -0.001 0.000 0.340 88 H C 0.208 175.532 175.328 -0.006 0.000 1.008 88 H CA -0.657 55.393 56.048 0.003 0.000 1.317 88 H CB 1.036 30.796 29.762 -0.004 0.000 1.670 88 H HN 0.340 nan 8.280 nan 0.000 0.516 89 R N 2.634 123.143 120.500 0.015 0.000 2.081 89 R HA -0.074 4.265 4.340 -0.001 0.000 0.235 89 R C 1.670 178.067 176.300 0.160 0.000 1.131 89 R CA 1.879 58.019 56.100 0.066 0.000 0.960 89 R CB -0.417 29.883 30.300 -0.001 0.000 0.856 89 R HN 0.723 nan 8.270 nan 0.000 0.436 90 G N 0.786 109.763 108.800 0.294 0.000 2.422 90 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.218 90 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.218 90 G C 1.241 176.109 174.900 -0.054 0.000 1.146 90 G CA 0.725 46.011 45.100 0.310 0.000 0.769 90 G HN 0.320 nan 8.290 nan 0.000 0.547 91 K N -0.265 119.986 120.400 -0.248 0.000 2.057 91 K HA 0.090 4.409 4.320 -0.001 0.000 0.206 91 K C 2.417 178.862 176.600 -0.259 0.000 1.050 91 K CA 0.749 56.618 56.287 -0.696 0.000 0.935 91 K CB -0.175 31.927 32.500 -0.663 0.000 0.715 91 K HN 0.320 nan 8.250 nan 0.000 0.439 92 I N 1.219 121.780 120.570 -0.015 0.000 2.252 92 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 92 I C 2.316 178.486 176.117 0.089 0.000 1.102 92 I CA 1.295 62.664 61.300 0.115 0.000 1.385 92 I CB -0.150 37.959 38.000 0.182 0.000 1.064 92 I HN 0.187 nan 8.210 nan 0.000 0.414 93 Q N 0.489 120.327 119.800 0.064 0.000 2.170 93 Q HA -0.172 4.167 4.340 -0.001 0.000 0.203 93 Q C 2.416 178.446 176.000 0.050 0.000 0.976 93 Q CA 1.518 57.364 55.803 0.072 0.000 0.858 93 Q CB -0.251 28.537 28.738 0.083 0.000 0.907 93 Q HN 0.582 nan 8.270 nan 0.000 0.433 94 A N 0.857 123.672 122.820 -0.008 0.000 1.933 94 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 94 A C 1.991 179.573 177.584 -0.004 0.000 1.175 94 A CA 1.036 53.081 52.037 0.014 0.000 0.628 94 A CB -0.522 18.436 19.000 -0.071 0.000 0.814 94 A HN 0.306 nan 8.150 nan 0.000 0.444 95 I N -0.398 120.126 120.570 -0.076 0.000 2.226 95 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 95 I C 2.247 178.405 176.117 0.069 0.000 1.100 95 I CA 1.265 62.509 61.300 -0.094 0.000 1.374 95 I CB -0.326 37.432 38.000 -0.403 0.000 1.057 95 I HN 0.309 nan 8.210 nan 0.000 0.413 96 I N 0.033 120.660 120.570 0.094 0.000 2.179 96 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 96 I C 2.631 178.785 176.117 0.062 0.000 1.088 96 I CA 1.244 62.613 61.300 0.114 0.000 1.357 96 I CB -0.393 37.678 38.000 0.118 0.000 1.051 96 I HN 0.112 nan 8.210 nan 0.000 0.409 97 S N 0.697 116.421 115.700 0.040 0.000 2.370 97 S HA -0.190 4.279 4.470 -0.001 0.000 0.226 97 S C 1.692 176.241 174.600 -0.086 0.000 1.033 97 S CA 1.720 59.912 58.200 -0.013 0.000 1.011 97 S CB -0.652 62.556 63.200 0.012 0.000 0.852 97 S HN 0.498 nan 8.310 nan 0.000 0.457 98 N N 1.308 120.007 118.700 -0.001 0.000 2.166 98 N HA -0.040 4.699 4.740 -0.001 0.000 0.186 98 N C 1.944 177.527 175.510 0.121 0.000 1.019 98 N CA 0.871 53.931 53.050 0.018 0.000 0.856 98 N CB -0.222 38.441 38.487 0.292 0.000 0.993 98 N HN 0.404 nan 8.380 nan 0.000 0.426 99 A N 1.730 124.666 122.820 0.193 0.000 1.902 99 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 99 A C 2.139 179.662 177.584 -0.102 0.000 1.181 99 A CA 1.109 53.100 52.037 -0.077 0.000 0.623 99 A CB -0.331 18.660 19.000 -0.015 0.000 0.818 99 A HN 0.202 nan 8.150 nan 0.000 0.443 100 R N -0.517 119.935 120.500 -0.080 0.000 2.075 100 R HA -0.037 4.302 4.340 -0.001 0.000 0.232 100 R C 2.474 178.684 176.300 -0.149 0.000 1.126 100 R CA 1.172 57.220 56.100 -0.087 0.000 0.963 100 R CB -0.449 29.808 30.300 -0.072 0.000 0.858 100 R HN 0.502 nan 8.270 nan 0.000 0.435 101 A N 0.301 122.924 122.820 -0.328 0.000 1.902 101 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 101 A C 1.907 179.298 177.584 -0.321 0.000 1.181 101 A CA 1.127 52.843 52.037 -0.535 0.000 0.623 101 A CB -0.806 17.399 19.000 -1.325 0.000 0.818 101 A HN 0.604 nan 8.150 nan 0.000 0.443 102 W N 0.538 121.581 121.300 -0.428 0.000 2.355 102 W HA -0.133 4.526 4.660 -0.001 0.000 0.309 102 W C 1.788 178.206 176.519 -0.167 0.000 1.206 102 W CA 1.768 58.999 57.345 -0.189 0.000 1.284 102 W CB -0.224 29.022 29.460 -0.357 0.000 1.145 102 W HN 0.250 nan 8.180 nan 0.000 0.502 103 L N 0.542 121.899 121.223 0.223 0.000 2.042 103 L HA -0.262 4.077 4.340 -0.001 0.000 0.210 103 L C 2.704 179.535 176.870 -0.064 0.000 1.076 103 L CA 1.617 56.517 54.840 0.101 0.000 0.749 103 L CB -1.291 40.824 42.059 0.094 0.000 0.893 103 L HN 0.138 nan 8.230 nan 0.000 0.432 104 A N -0.647 122.130 122.820 -0.072 0.000 1.969 104 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 104 A C 2.277 179.802 177.584 -0.098 0.000 1.169 104 A CA 1.512 53.502 52.037 -0.077 0.000 0.635 104 A CB -0.378 18.580 19.000 -0.071 0.000 0.810 104 A HN 0.343 nan 8.150 nan 0.000 0.445 105 M N -0.912 118.608 119.600 -0.133 0.000 2.077 105 M HA -0.123 4.356 4.480 -0.001 0.000 0.261 105 M C 2.078 178.252 176.300 -0.210 0.000 1.070 105 M CA 1.435 56.642 55.300 -0.155 0.000 1.125 105 M CB -0.439 32.064 32.600 -0.162 0.000 1.339 105 M HN 0.345 nan 8.290 nan 0.000 0.409 106 E N 0.387 120.365 120.200 -0.369 0.000 2.106 106 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 106 E C 1.930 178.408 176.600 -0.203 0.000 0.984 106 E CA 1.197 57.354 56.400 -0.405 0.000 0.806 106 E CB -0.270 28.931 29.700 -0.831 0.000 0.750 106 E HN 0.631 nan 8.360 nan 0.000 0.458 107 Q N 0.257 119.969 119.800 -0.146 0.000 2.297 107 Q HA -0.028 4.312 4.340 -0.001 0.000 0.204 107 Q C 1.689 177.653 176.000 -0.059 0.000 0.962 107 Q CA 0.455 56.213 55.803 -0.075 0.000 0.879 107 Q CB -0.042 28.667 28.738 -0.049 0.000 0.947 107 Q HN 0.184 nan 8.270 nan 0.000 0.462 108 N N -0.605 118.054 118.700 -0.068 0.000 2.383 108 N HA -0.020 4.719 4.740 -0.001 0.000 0.192 108 N C 0.312 175.797 175.510 -0.041 0.000 1.141 108 N CA 0.559 53.581 53.050 -0.046 0.000 0.851 108 N CB 0.392 38.854 38.487 -0.041 0.000 0.976 108 N HN 0.330 nan 8.380 nan 0.000 0.465 109 G N 1.100 109.868 108.800 -0.054 0.000 2.143 109 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.249 109 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.249 109 G C -0.501 174.378 174.900 -0.036 0.000 0.981 109 G CA -0.107 44.969 45.100 -0.040 0.000 0.665 109 G HN 0.516 nan 8.290 nan 0.000 0.528 110 E N 0.982 121.149 120.200 -0.056 0.000 2.081 110 E HA 0.461 4.810 4.350 -0.001 0.000 0.276 110 E C 0.214 176.784 176.600 -0.050 0.000 0.950 110 E CA -0.124 56.258 56.400 -0.030 0.000 0.776 110 E CB 1.467 31.151 29.700 -0.027 0.000 1.094 110 E HN 0.217 nan 8.360 nan 0.000 0.402 111 S N 3.246 118.953 115.700 0.011 0.000 2.531 111 S HA 0.007 4.477 4.470 -0.001 0.000 0.279 111 S C 0.622 175.315 174.600 0.153 0.000 1.305 111 S CA -0.451 57.777 58.200 0.045 0.000 1.058 111 S CB 0.211 63.462 63.200 0.086 0.000 0.899 111 S HN 0.572 nan 8.310 nan 0.000 0.493 112 F N 5.109 125.042 119.950 -0.028 0.000 2.234 112 F HA 0.055 4.581 4.527 -0.001 0.000 0.299 112 F C 2.131 178.147 175.800 0.361 0.000 1.087 112 F CA 1.510 59.596 58.000 0.145 0.000 1.340 112 F CB -0.785 38.303 39.000 0.146 0.000 1.031 112 F HN 0.765 nan 8.300 nan 0.000 0.500 113 A N 0.063 123.081 122.820 0.331 0.000 1.873 113 A HA -0.166 4.153 4.320 -0.001 0.000 0.215 113 A C 2.033 179.808 177.584 0.318 0.000 1.186 113 A CA 1.854 54.090 52.037 0.331 0.000 0.616 113 A CB -0.990 18.209 19.000 0.332 0.000 0.823 113 A HN 0.382 nan 8.150 nan 0.000 0.442 114 D N -0.850 119.684 120.400 0.224 0.000 2.104 114 D HA -0.168 4.472 4.640 -0.001 0.000 0.194 114 D C 1.621 178.039 176.300 0.196 0.000 0.994 114 D CA 1.488 55.596 54.000 0.180 0.000 0.830 114 D CB -0.541 40.332 40.800 0.122 0.000 0.959 114 D HN 0.475 nan 8.370 nan 0.000 0.452 115 F N 1.921 121.899 119.950 0.047 0.000 2.046 115 F HA -0.263 4.263 4.527 -0.001 0.000 0.297 115 F C 2.318 178.185 175.800 0.111 0.000 1.123 115 F CA 2.024 60.056 58.000 0.054 0.000 1.199 115 F CB -0.580 38.444 39.000 0.040 0.000 0.972 115 F HN -0.066 nan 8.300 nan 0.000 0.474 116 V N -2.083 117.754 119.914 -0.129 0.000 2.427 116 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 116 V C 2.083 178.109 176.094 -0.115 0.000 1.051 116 V CA 1.706 63.851 62.300 -0.259 0.000 1.048 116 V CB -1.724 29.921 31.823 -0.297 0.000 0.666 116 V HN 0.518 nan 8.190 nan 0.000 0.456 117 W N 1.766 123.026 121.300 -0.066 0.000 2.465 117 W HA -0.036 4.623 4.660 -0.001 0.000 0.268 117 W C 3.060 179.520 176.519 -0.098 0.000 1.242 117 W CA 2.035 59.339 57.345 -0.068 0.000 1.248 117 W CB -0.354 29.067 29.460 -0.065 0.000 1.118 117 W HN 0.481 nan 8.180 nan 0.000 0.587 118 S N -0.601 115.106 115.700 0.011 0.000 2.419 118 S HA -0.224 4.245 4.470 -0.001 0.000 0.233 118 S C 1.502 175.892 174.600 -0.351 0.000 1.016 118 S CA 0.948 59.025 58.200 -0.205 0.000 0.974 118 S CB -1.032 61.947 63.200 -0.368 0.000 0.786 118 S HN 0.229 nan 8.310 nan 0.000 0.492 119 F N 1.896 121.728 119.950 -0.197 0.000 2.661 119 F HA 0.187 4.713 4.527 -0.001 0.000 0.298 119 F C 1.713 177.437 175.800 -0.126 0.000 1.137 119 F CA 0.526 58.414 58.000 -0.187 0.000 1.454 119 F CB 0.122 38.967 39.000 -0.259 0.000 1.103 119 F HN 0.279 nan 8.300 nan 0.000 0.577 120 V N -3.629 116.296 119.914 0.019 0.000 3.006 120 V HA 0.359 4.478 4.120 -0.001 0.000 0.357 120 V C 0.161 176.282 176.094 0.045 0.000 1.377 120 V CA -0.207 62.102 62.300 0.015 0.000 1.198 120 V CB -0.311 31.488 31.823 -0.039 0.000 1.216 120 V HN 0.246 nan 8.190 nan 0.000 0.520 121 D N 1.204 121.608 120.400 0.006 0.000 2.911 121 D HA -0.144 4.495 4.640 -0.001 0.000 0.227 121 D C 1.485 177.811 176.300 0.044 0.000 1.164 121 D CA 1.879 55.879 54.000 -0.000 0.000 0.782 121 D CB -1.285 39.512 40.800 -0.005 0.000 1.094 121 D HN 1.660 nan 8.370 nan 0.000 0.425 122 G N -1.374 107.503 108.800 0.128 0.000 2.168 122 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.263 122 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.263 122 G C -0.030 174.945 174.900 0.124 0.000 0.977 122 G CA 0.715 45.905 45.100 0.150 0.000 0.659 122 G HN 0.525 nan 8.290 nan 0.000 0.533 123 Q N -0.398 119.520 119.800 0.196 0.000 2.305 123 Q HA 0.399 4.739 4.340 -0.001 0.000 0.271 123 Q C -2.841 173.285 176.000 0.210 0.000 1.046 123 Q CA -1.814 54.064 55.803 0.125 0.000 0.798 123 Q CB 2.588 31.347 28.738 0.035 0.000 1.286 123 Q HN 0.115 nan 8.270 nan 0.000 0.435 124 P HA -0.012 nan 4.420 nan 0.000 0.264 124 P C -0.654 176.666 177.300 0.034 0.000 1.193 124 P CA 0.166 63.353 63.100 0.145 0.000 0.763 124 P CB 0.554 32.313 31.700 0.097 0.000 0.810 125 Q N 3.243 123.038 119.800 -0.010 0.000 2.360 125 Q HA 0.340 4.679 4.340 -0.001 0.000 0.254 125 Q C 0.014 176.000 176.000 -0.024 0.000 0.975 125 Q CA -0.189 55.609 55.803 -0.009 0.000 0.912 125 Q CB 0.829 29.567 28.738 -0.001 0.000 1.212 125 Q HN 0.491 nan 8.270 nan 0.000 0.452 126 I N 1.582 122.145 120.570 -0.013 0.000 2.325 126 I HA 0.098 4.268 4.170 -0.001 0.000 0.291 126 I C 1.034 177.190 176.117 0.065 0.000 1.019 126 I CA -0.319 60.974 61.300 -0.013 0.000 1.302 126 I CB 1.263 39.226 38.000 -0.061 0.000 1.401 126 I HN 0.346 nan 8.210 nan 0.000 0.485 127 T N 4.569 119.194 114.554 0.117 0.000 2.898 127 T HA 0.050 4.399 4.350 -0.001 0.000 0.301 127 T C 0.743 175.572 174.700 0.214 0.000 1.049 127 T CA -0.075 62.120 62.100 0.158 0.000 1.095 127 T CB 0.681 69.653 68.868 0.174 0.000 0.976 127 T HN 0.540 nan 8.240 nan 0.000 0.539 128 Q N 1.378 121.255 119.800 0.129 0.000 2.219 128 Q HA 0.332 4.672 4.340 -0.001 0.000 0.209 128 Q C 0.440 176.466 176.000 0.044 0.000 0.854 128 Q CA -0.159 55.695 55.803 0.086 0.000 0.960 128 Q CB 0.422 29.196 28.738 0.059 0.000 1.116 128 Q HN 0.738 nan 8.270 nan 0.000 0.500 129 A N 0.560 123.421 122.820 0.069 0.000 2.488 129 A HA 0.440 4.759 4.320 -0.001 0.000 0.249 129 A C 1.087 178.690 177.584 0.031 0.000 1.083 129 A CA 0.645 52.716 52.037 0.057 0.000 0.768 129 A CB 0.491 19.544 19.000 0.089 0.000 1.017 129 A HN 0.279 nan 8.150 nan 0.000 0.496 130 A N 2.193 125.021 122.820 0.013 0.000 2.195 130 A HA 0.423 4.742 4.320 -0.001 0.000 0.210 130 A C 1.096 178.693 177.584 0.022 0.000 1.165 130 A CA 1.012 53.047 52.037 -0.003 0.000 0.806 130 A CB -0.285 18.707 19.000 -0.013 0.000 0.847 130 A HN 1.661 nan 8.150 nan 0.000 0.482 131 S N -1.937 113.789 115.700 0.042 0.000 2.549 131 S HA 0.493 4.962 4.470 -0.001 0.000 0.280 131 S C 0.280 174.930 174.600 0.083 0.000 1.109 131 S CA -0.478 57.754 58.200 0.053 0.000 0.905 131 S CB 1.180 64.402 63.200 0.037 0.000 1.081 131 S HN 0.264 nan 8.310 nan 0.000 0.477 132 L N 1.366 122.651 121.223 0.103 0.000 2.127 132 L HA -0.017 4.323 4.340 -0.001 0.000 0.211 132 L C 1.657 178.586 176.870 0.098 0.000 1.089 132 L CA 2.020 56.943 54.840 0.137 0.000 0.757 132 L CB -0.929 41.233 42.059 0.171 0.000 0.899 132 L HN 0.844 nan 8.230 nan 0.000 0.434 133 D N -0.330 120.112 120.400 0.070 0.000 2.265 133 D HA -0.143 4.496 4.640 -0.001 0.000 0.208 133 D C 1.481 177.808 176.300 0.044 0.000 0.977 133 D CA 0.837 54.867 54.000 0.050 0.000 0.871 133 D CB 0.080 40.902 40.800 0.036 0.000 0.925 133 D HN 0.306 nan 8.370 nan 0.000 0.485 134 K N 0.198 120.629 120.400 0.052 0.000 2.417 134 K HA 0.215 4.534 4.320 -0.001 0.000 0.196 134 K C 0.519 177.153 176.600 0.056 0.000 1.023 134 K CA -0.169 56.144 56.287 0.044 0.000 1.122 134 K CB 0.753 33.277 32.500 0.040 0.000 0.850 134 K HN 0.227 nan 8.250 nan 0.000 0.521 135 I N 3.771 124.388 120.570 0.078 0.000 2.354 135 I HA 0.182 4.351 4.170 -0.001 0.000 0.292 135 I C -1.934 174.221 176.117 0.064 0.000 0.989 135 I CA -2.142 59.222 61.300 0.106 0.000 1.188 135 I CB 1.513 39.618 38.000 0.176 0.000 1.342 135 I HN -0.123 nan 8.210 nan 0.000 0.457 136 P HA 0.164 nan 4.420 nan 0.000 0.274 136 P C 0.316 177.546 177.300 -0.117 0.000 1.256 136 P CA -0.231 62.792 63.100 -0.127 0.000 0.795 136 P CB 0.807 32.328 31.700 -0.299 0.000 1.038 137 T N -4.198 110.268 114.554 -0.147 0.000 3.023 137 T HA 0.253 4.602 4.350 -0.001 0.000 0.253 137 T C 0.549 175.157 174.700 -0.154 0.000 1.038 137 T CA 0.070 62.145 62.100 -0.042 0.000 0.962 137 T CB -0.416 68.455 68.868 0.006 0.000 1.018 137 T HN 0.640 nan 8.240 nan 0.000 0.521 138 S N 0.598 116.060 115.700 -0.397 0.000 2.565 138 S HA 0.698 5.167 4.470 -0.001 0.000 0.269 138 S C -0.790 173.528 174.600 -0.470 0.000 1.153 138 S CA -0.479 57.489 58.200 -0.387 0.000 0.835 138 S CB 1.829 64.942 63.200 -0.146 0.000 1.122 138 S HN 0.696 nan 8.310 nan 0.000 0.462 139 T N -2.303 112.037 114.554 -0.357 0.000 2.841 139 T HA 0.696 5.045 4.350 -0.001 0.000 0.296 139 T C -2.677 171.957 174.700 -0.111 0.000 1.166 139 T CA -1.809 60.143 62.100 -0.247 0.000 1.007 139 T CB 1.033 69.747 68.868 -0.255 0.000 1.253 139 T HN 0.268 nan 8.240 nan 0.000 0.511 140 P HA -0.120 nan 4.420 nan 0.000 0.216 140 P C 1.639 178.940 177.300 0.002 0.000 1.154 140 P CA 2.024 65.107 63.100 -0.028 0.000 0.865 140 P CB -0.282 31.408 31.700 -0.018 0.000 0.789 141 A N -0.124 122.705 122.820 0.016 0.000 1.898 141 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 141 A C 2.413 180.008 177.584 0.019 0.000 1.181 141 A CA 2.325 54.401 52.037 0.064 0.000 0.620 141 A CB -1.626 17.422 19.000 0.080 0.000 0.819 141 A HN 0.345 nan 8.150 nan 0.000 0.442 142 S N 0.204 115.914 115.700 0.016 0.000 2.402 142 S HA -0.181 4.289 4.470 -0.001 0.000 0.229 142 S C 1.356 175.910 174.600 -0.075 0.000 1.021 142 S CA 1.445 59.636 58.200 -0.015 0.000 0.974 142 S CB -0.519 62.744 63.200 0.104 0.000 0.800 142 S HN 0.500 nan 8.310 nan 0.000 0.484 143 D N 2.531 122.899 120.400 -0.054 0.000 2.117 143 D HA 0.033 4.672 4.640 -0.001 0.000 0.197 143 D C 2.289 178.555 176.300 -0.055 0.000 0.987 143 D CA 1.535 55.504 54.000 -0.051 0.000 0.829 143 D CB -0.721 40.060 40.800 -0.032 0.000 0.961 143 D HN 0.580 nan 8.370 nan 0.000 0.460 144 A N 0.654 123.458 122.820 -0.027 0.000 1.898 144 A HA -0.104 4.216 4.320 -0.001 0.000 0.216 144 A C 2.139 179.595 177.584 -0.213 0.000 1.181 144 A CA 0.882 52.941 52.037 0.037 0.000 0.620 144 A CB -0.656 18.480 19.000 0.228 0.000 0.819 144 A HN 0.237 nan 8.150 nan 0.000 0.442 145 L N -0.138 120.725 121.223 -0.600 0.000 2.046 145 L HA -0.043 4.297 4.340 -0.001 0.000 0.208 145 L C 2.606 179.165 176.870 -0.517 0.000 1.077 145 L CA 2.189 56.328 54.840 -1.169 0.000 0.747 145 L CB -0.811 40.618 42.059 -1.049 0.000 0.896 145 L HN 0.329 nan 8.230 nan 0.000 0.432 146 A N -0.505 122.150 122.820 -0.275 0.000 1.902 146 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 146 A C 2.472 180.015 177.584 -0.068 0.000 1.181 146 A CA 1.982 53.935 52.037 -0.141 0.000 0.623 146 A CB -0.651 18.294 19.000 -0.092 0.000 0.818 146 A HN 0.515 nan 8.150 nan 0.000 0.443 147 K N -0.379 119.991 120.400 -0.050 0.000 2.057 147 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 147 K C 2.131 178.773 176.600 0.070 0.000 1.049 147 K CA 1.232 57.530 56.287 0.018 0.000 0.931 147 K CB -0.309 32.211 32.500 0.033 0.000 0.714 147 K HN 0.373 nan 8.250 nan 0.000 0.440 148 A N 1.131 123.997 122.820 0.077 0.000 1.898 148 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 148 A C 2.097 179.851 177.584 0.283 0.000 1.181 148 A CA 1.089 53.272 52.037 0.243 0.000 0.620 148 A CB -0.528 18.724 19.000 0.419 0.000 0.819 148 A HN 0.299 nan 8.150 nan 0.000 0.442 149 L N -0.661 120.672 121.223 0.184 0.000 2.046 149 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 149 L C 2.581 179.623 176.870 0.286 0.000 1.077 149 L CA 1.752 56.705 54.840 0.188 0.000 0.747 149 L CB -0.396 41.636 42.059 -0.046 0.000 0.896 149 L HN 0.339 nan 8.230 nan 0.000 0.432 150 K N 0.073 120.572 120.400 0.166 0.000 2.026 150 K HA -0.238 4.081 4.320 -0.001 0.000 0.208 150 K C 2.165 178.851 176.600 0.143 0.000 1.048 150 K CA 1.443 57.816 56.287 0.144 0.000 0.929 150 K CB -0.145 32.401 32.500 0.077 0.000 0.713 150 K HN 0.121 nan 8.250 nan 0.000 0.439 151 K N 1.087 121.571 120.400 0.139 0.000 2.147 151 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 151 K C 1.656 178.332 176.600 0.127 0.000 1.049 151 K CA 1.168 57.527 56.287 0.119 0.000 0.936 151 K CB 0.154 32.726 32.500 0.119 0.000 0.722 151 K HN 0.026 nan 8.250 nan 0.000 0.446 152 R N -1.142 119.470 120.500 0.187 0.000 2.310 152 R HA 0.071 4.410 4.340 -0.001 0.000 0.202 152 R C 0.643 177.013 176.300 0.117 0.000 0.933 152 R CA 0.565 56.767 56.100 0.170 0.000 1.054 152 R CB 0.625 31.055 30.300 0.216 0.000 0.985 152 R HN 0.444 nan 8.270 nan 0.000 0.489 153 G N 0.123 108.995 108.800 0.120 0.000 2.148 153 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.203 153 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.203 153 G C -0.042 174.822 174.900 -0.061 0.000 0.993 153 G CA -0.652 44.444 45.100 -0.007 0.000 0.661 153 G HN 0.138 nan 8.290 nan 0.000 0.518 154 F N 0.983 120.969 119.950 0.061 0.000 2.380 154 F HA 0.711 5.237 4.527 -0.001 0.000 0.325 154 F C 0.912 176.757 175.800 0.075 0.000 1.136 154 F CA -0.119 57.925 58.000 0.073 0.000 1.171 154 F CB 0.951 40.000 39.000 0.082 0.000 1.230 154 F HN -0.208 nan 8.300 nan 0.000 0.554 155 K N 1.034 121.604 120.400 0.283 0.000 2.385 155 K HA 0.383 4.703 4.320 -0.001 0.000 0.248 155 K C -0.719 176.084 176.600 0.337 0.000 0.955 155 K CA -1.075 55.367 56.287 0.258 0.000 0.816 155 K CB 1.550 34.208 32.500 0.263 0.000 1.250 155 K HN 0.611 nan 8.250 nan 0.000 0.434 156 F N 0.484 120.453 119.950 0.033 0.000 2.969 156 F HA -0.243 4.283 4.527 -0.001 0.000 0.273 156 F C 0.556 176.348 175.800 -0.014 0.000 0.986 156 F CA 0.231 58.229 58.000 -0.002 0.000 0.926 156 F CB -1.170 37.811 39.000 -0.031 0.000 0.887 156 F HN 0.265 nan 8.300 nan 0.000 0.816 157 V N -0.851 119.096 119.914 0.055 0.000 2.724 157 V HA 0.637 4.756 4.120 -0.001 0.000 0.341 157 V C 0.930 177.000 176.094 -0.040 0.000 1.254 157 V CA -0.004 62.297 62.300 0.001 0.000 1.261 157 V CB 0.311 32.137 31.823 0.004 0.000 1.445 157 V HN 0.488 nan 8.190 nan 0.000 0.652 158 G N 0.416 109.182 108.800 -0.056 0.000 2.699 158 G HA2 0.246 4.205 3.960 -0.001 0.000 0.246 158 G HA3 0.246 4.205 3.960 -0.001 0.000 0.246 158 G C 0.920 175.793 174.900 -0.046 0.000 1.219 158 G CA 0.709 45.772 45.100 -0.061 0.000 0.866 158 G HN 0.471 nan 8.290 nan 0.000 0.572 159 T N -0.720 113.808 114.554 -0.043 0.000 2.788 159 T HA -0.149 4.200 4.350 -0.001 0.000 0.268 159 T C 2.522 177.224 174.700 0.004 0.000 1.044 159 T CA 2.423 64.503 62.100 -0.034 0.000 1.139 159 T CB -0.466 68.377 68.868 -0.043 0.000 0.867 159 T HN 0.459 nan 8.240 nan 0.000 0.454 160 T N 1.771 116.327 114.554 0.004 0.000 2.821 160 T HA 0.096 4.445 4.350 -0.001 0.000 0.267 160 T C 1.857 176.590 174.700 0.055 0.000 1.046 160 T CA 1.152 63.275 62.100 0.038 0.000 1.139 160 T CB -0.255 68.622 68.868 0.015 0.000 0.871 160 T HN 0.406 nan 8.240 nan 0.000 0.454 161 I N 0.807 121.391 120.570 0.024 0.000 2.226 161 I HA -0.199 3.970 4.170 -0.001 0.000 0.245 161 I C 2.585 178.719 176.117 0.027 0.000 1.100 161 I CA 0.902 62.217 61.300 0.025 0.000 1.374 161 I CB -0.502 37.508 38.000 0.017 0.000 1.057 161 I HN 0.321 nan 8.210 nan 0.000 0.413 162 C N -0.339 118.964 119.300 0.005 0.000 2.440 162 C HA -0.199 4.260 4.460 -0.001 0.000 0.278 162 C C 2.797 177.833 174.990 0.077 0.000 1.295 162 C CA 0.455 59.475 59.018 0.003 0.000 1.738 162 C CB -0.991 26.701 27.740 -0.080 0.000 1.987 162 C HN 0.500 nan 8.230 nan 0.000 0.492 163 Y N 1.896 122.166 120.300 -0.051 0.000 2.200 163 Y HA -0.146 4.403 4.550 -0.001 0.000 0.290 163 Y C 2.633 178.480 175.900 -0.087 0.000 1.137 163 Y CA 1.764 59.818 58.100 -0.077 0.000 1.163 163 Y CB -0.462 37.954 38.460 -0.074 0.000 0.988 163 Y HN 0.238 nan 8.280 nan 0.000 0.518 164 S N 0.217 115.884 115.700 -0.056 0.000 2.370 164 S HA -0.227 4.242 4.470 -0.001 0.000 0.226 164 S C 1.811 176.284 174.600 -0.212 0.000 1.033 164 S CA 1.495 59.607 58.200 -0.147 0.000 1.011 164 S CB -0.920 62.237 63.200 -0.072 0.000 0.852 164 S HN 0.615 nan 8.310 nan 0.000 0.457 165 F N 2.160 121.947 119.950 -0.272 0.000 2.095 165 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 165 F C 2.108 177.672 175.800 -0.393 0.000 1.104 165 F CA 1.458 59.287 58.000 -0.284 0.000 1.232 165 F CB -0.459 38.415 39.000 -0.209 0.000 0.987 165 F HN 0.102 nan 8.300 nan 0.000 0.475 166 M N 0.091 119.385 119.600 -0.510 0.000 2.108 166 M HA -0.272 4.208 4.480 -0.001 0.000 0.261 166 M C 2.254 178.047 176.300 -0.844 0.000 1.066 166 M CA 1.981 56.834 55.300 -0.743 0.000 1.107 166 M CB -0.608 31.661 32.600 -0.551 0.000 1.356 166 M HN 0.276 nan 8.290 nan 0.000 0.406 167 Q N -0.137 119.142 119.800 -0.867 0.000 2.050 167 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 167 Q C 2.302 177.577 176.000 -1.209 0.000 0.980 167 Q CA 1.683 56.884 55.803 -1.003 0.000 0.840 167 Q CB -0.304 27.969 28.738 -0.775 0.000 0.898 167 Q HN 0.604 nan 8.270 nan 0.000 0.424 168 A N -0.028 122.269 122.820 -0.873 0.000 1.930 168 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 168 A C 1.942 179.173 177.584 -0.589 0.000 1.175 168 A CA 1.148 52.780 52.037 -0.675 0.000 0.627 168 A CB -0.399 18.411 19.000 -0.316 0.000 0.815 168 A HN 0.492 nan 8.150 nan 0.000 0.443 169 C N -1.093 117.798 119.300 -0.681 0.000 2.693 169 C HA 0.502 4.962 4.460 -0.001 0.000 0.286 169 C C 1.847 176.550 174.990 -0.477 0.000 1.277 169 C CA -0.055 58.630 59.018 -0.555 0.000 1.705 169 C CB -1.023 26.261 27.740 -0.761 0.000 1.879 169 C HN 1.044 nan 8.230 nan 0.000 0.607 170 G N 1.055 109.517 108.800 -0.564 0.000 2.148 170 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.254 170 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.254 170 G C 0.591 175.280 174.900 -0.352 0.000 0.981 170 G CA 0.485 45.355 45.100 -0.384 0.000 0.670 170 G HN 0.424 nan 8.290 nan 0.000 0.528 171 L N -0.003 120.781 121.223 -0.733 0.000 2.131 171 L HA 0.198 4.537 4.340 -0.001 0.000 0.210 171 L C 1.878 178.485 176.870 -0.439 0.000 1.092 171 L CA 2.171 56.471 54.840 -0.901 0.000 0.759 171 L CB -0.419 40.990 42.059 -1.084 0.000 0.903 171 L HN 0.772 nan 8.230 nan 0.000 0.435 172 V N -3.715 115.926 119.914 -0.455 0.000 2.815 172 V HA 0.567 4.687 4.120 -0.001 0.000 0.314 172 V C -0.353 175.511 176.094 -0.383 0.000 1.064 172 V CA -1.022 61.086 62.300 -0.320 0.000 0.952 172 V CB 1.895 33.546 31.823 -0.287 0.000 1.020 172 V HN 0.135 nan 8.190 nan 0.000 0.439 173 N N 2.102 120.655 118.700 -0.246 0.000 2.558 173 N HA 0.357 5.096 4.740 -0.001 0.000 0.242 173 N C -0.603 174.827 175.510 -0.134 0.000 0.979 173 N CA -0.198 52.706 53.050 -0.243 0.000 0.931 173 N CB 1.331 39.733 38.487 -0.141 0.000 1.122 173 N HN 0.794 nan 8.380 nan 0.000 0.508 174 D N 1.022 121.282 120.400 -0.233 0.000 2.463 174 D HA 0.086 4.725 4.640 -0.001 0.000 0.224 174 D C -0.152 176.376 176.300 0.381 0.000 1.174 174 D CA -0.131 53.920 54.000 0.086 0.000 0.829 174 D CB -0.004 40.872 40.800 0.127 0.000 0.993 174 D HN 0.516 nan 8.370 nan 0.000 0.497 175 H N 0.993 120.320 119.070 0.428 0.000 2.928 175 H HA 0.064 4.619 4.556 -0.001 0.000 0.338 175 H C 1.269 176.824 175.328 0.378 0.000 1.047 175 H CA 0.092 56.429 56.048 0.481 0.000 1.435 175 H CB 1.022 30.965 29.762 0.301 0.000 1.428 175 H HN 0.184 nan 8.280 nan 0.000 0.590 176 I N -0.053 120.738 120.570 0.369 0.000 2.938 176 I HA -0.027 4.143 4.170 -0.001 0.000 0.285 176 I C 1.622 177.765 176.117 0.043 0.000 1.182 176 I CA -0.346 61.064 61.300 0.183 0.000 1.388 176 I CB 0.596 38.661 38.000 0.108 0.000 1.390 176 I HN 0.525 nan 8.210 nan 0.000 0.600 177 T N 0.677 115.115 114.554 -0.192 0.000 2.962 177 T HA -0.026 4.323 4.350 -0.001 0.000 0.270 177 T C 1.652 176.212 174.700 -0.235 0.000 1.088 177 T CA 0.793 62.554 62.100 -0.565 0.000 1.127 177 T CB -0.805 67.798 68.868 -0.442 0.000 0.883 177 T HN 0.916 nan 8.240 nan 0.000 0.493 178 G N 0.212 108.962 108.800 -0.084 0.000 2.572 178 G HA2 0.016 3.975 3.960 -0.001 0.000 0.216 178 G HA3 0.016 3.975 3.960 -0.001 0.000 0.216 178 G C 0.762 175.683 174.900 0.036 0.000 1.133 178 G CA 0.171 45.260 45.100 -0.019 0.000 0.791 178 G HN 0.687 nan 8.290 nan 0.000 0.538 179 C N 1.675 121.014 119.300 0.065 0.000 2.637 179 C HA 0.379 4.838 4.460 -0.001 0.000 0.418 179 C C 2.113 177.149 174.990 0.077 0.000 1.319 179 C CA -0.791 58.285 59.018 0.098 0.000 1.949 179 C CB -0.908 26.920 27.740 0.148 0.000 2.639 179 C HN 0.544 nan 8.230 nan 0.000 0.594 180 F N 2.902 122.865 119.950 0.021 0.000 2.333 180 F HA 0.012 4.538 4.527 -0.001 0.000 0.300 180 F C 1.736 177.511 175.800 -0.041 0.000 1.083 180 F CA 1.200 59.199 58.000 -0.001 0.000 1.395 180 F CB -0.990 38.005 39.000 -0.009 0.000 1.056 180 F HN 0.518 nan 8.300 nan 0.000 0.529 181 C N 0.585 119.311 119.300 -0.956 0.000 2.562 181 C HA 0.026 4.485 4.460 -0.001 0.000 0.266 181 C C 1.267 175.920 174.990 -0.560 0.000 1.382 181 C CA -0.174 58.256 59.018 -0.979 0.000 1.742 181 C CB -2.201 24.639 27.740 -1.500 0.000 1.812 181 C HN 0.458 nan 8.230 nan 0.000 0.559 182 H N 2.196 121.074 119.070 -0.319 0.000 2.803 182 H HA 0.190 4.745 4.556 -0.001 0.000 0.330 182 H C -1.851 173.423 175.328 -0.090 0.000 1.057 182 H CA -0.718 55.261 56.048 -0.116 0.000 1.458 182 H CB 0.688 30.449 29.762 -0.001 0.000 1.470 182 H HN 0.169 nan 8.280 nan 0.000 0.560 183 P HA 0.000 nan 4.420 nan 0.000 0.216 183 P CA 0.000 62.989 63.100 -0.184 0.000 0.800 183 P CB 0.000 31.543 31.700 -0.262 0.000 0.726