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 2ou6_1_A DATA FIRST_RESID 2 DATA SEQUENCE PTFNPELHAQ TLNSERAYFV QPDADPAFTP HIGALVEXLT YARLTTLQAV DATA SEQUENCE EGLPEDQLWA TAPGFANSIG TLLAHIAAVE RVYHVLSFQG RDVTPEDDGA DATA SEQUENCE AYWGLTXGKE GTAPARLPTL DELRAELADA RAETLRVFAA KDDAWLAEPL DATA SEQUENCE GPGWANQHWA WFHVXEDEVN HRGQLRLLRQ VLA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.205 177.300 -0.159 0.000 1.155 2 P CA 0.000 63.026 63.100 -0.122 0.000 0.800 2 P CB 0.000 31.617 31.700 -0.138 0.000 0.726 3 T N -2.708 111.769 114.554 -0.127 0.000 2.942 3 T HA 0.671 5.018 4.350 -0.004 0.000 0.289 3 T C -0.185 174.475 174.700 -0.066 0.000 1.044 3 T CA -0.864 61.176 62.100 -0.100 0.000 1.023 3 T CB 0.943 69.799 68.868 -0.021 0.000 1.123 3 T HN 0.386 nan 8.240 nan 0.000 0.512 4 F N 2.807 122.683 119.950 -0.124 0.000 2.548 4 F HA 0.164 4.689 4.527 -0.004 0.000 0.403 4 F C 0.406 176.255 175.800 0.082 0.000 1.004 4 F CA 0.169 58.206 58.000 0.062 0.000 1.177 4 F CB 0.063 39.179 39.000 0.194 0.000 0.974 4 F HN 0.718 nan 8.300 nan 0.000 0.541 5 N N 8.724 127.125 118.700 -0.498 0.000 2.476 5 N HA 0.349 5.086 4.740 -0.004 0.000 0.257 5 N C -2.073 173.051 175.510 -0.642 0.000 0.970 5 N CA -2.547 50.257 53.050 -0.410 0.000 0.938 5 N CB 1.649 40.007 38.487 -0.216 0.000 1.144 5 N HN 0.240 nan 8.380 nan 0.000 0.500 6 P HA -0.079 nan 4.420 nan 0.000 0.222 6 P C 0.620 177.868 177.300 -0.087 0.000 1.147 6 P CA 0.871 63.807 63.100 -0.272 0.000 0.790 6 P CB 0.449 32.176 31.700 0.046 0.000 0.780 7 E N -0.338 119.794 120.200 -0.113 0.000 2.347 7 E HA 0.001 4.348 4.350 -0.004 0.000 0.196 7 E C 1.926 178.453 176.600 -0.122 0.000 1.008 7 E CA 0.448 56.798 56.400 -0.083 0.000 0.852 7 E CB -0.931 28.723 29.700 -0.075 0.000 0.783 7 E HN 0.424 nan 8.360 nan 0.000 0.505 8 L N 0.159 121.256 121.223 -0.210 0.000 2.592 8 L HA 0.204 4.542 4.340 -0.004 0.000 0.227 8 L C 0.702 177.228 176.870 -0.573 0.000 1.127 8 L CA 0.294 54.919 54.840 -0.358 0.000 0.884 8 L CB -0.224 41.584 42.059 -0.418 0.000 1.065 8 L HN 0.302 nan 8.230 nan 0.000 0.457 9 H N -0.777 118.272 119.070 -0.036 0.000 2.907 9 H HA 0.494 5.047 4.556 -0.004 0.000 0.361 9 H C -0.388 174.969 175.328 0.047 0.000 1.194 9 H CA -0.929 55.149 56.048 0.050 0.000 1.152 9 H CB 1.762 31.612 29.762 0.147 0.000 1.867 9 H HN -0.050 nan 8.280 nan 0.000 0.561 10 A N 0.821 123.761 122.820 0.200 0.000 2.511 10 A HA 0.067 4.384 4.320 -0.004 0.000 0.242 10 A C 0.673 178.325 177.584 0.113 0.000 1.069 10 A CA 0.132 52.236 52.037 0.111 0.000 0.763 10 A CB 0.210 19.265 19.000 0.092 0.000 1.001 10 A HN 0.757 nan 8.150 nan 0.000 0.498 11 Q N 0.189 120.031 119.800 0.070 0.000 2.245 11 Q HA 0.154 4.492 4.340 -0.004 0.000 0.236 11 Q C 0.103 176.124 176.000 0.035 0.000 0.842 11 Q CA 0.526 56.367 55.803 0.063 0.000 0.945 11 Q CB 0.979 29.751 28.738 0.056 0.000 1.122 11 Q HN 0.772 nan 8.270 nan 0.000 0.506 12 T N -1.132 113.436 114.554 0.024 0.000 2.932 12 T HA 0.354 4.701 4.350 -0.004 0.000 0.318 12 T C -0.011 174.694 174.700 0.007 0.000 1.265 12 T CA -0.545 61.565 62.100 0.016 0.000 1.036 12 T CB 1.100 69.985 68.868 0.029 0.000 1.209 12 T HN 0.080 nan 8.240 nan 0.000 0.484 13 L N 2.792 124.019 121.223 0.008 0.000 2.465 13 L HA 0.182 4.519 4.340 -0.004 0.000 0.224 13 L C 1.203 178.180 176.870 0.179 0.000 1.145 13 L CA 0.740 55.612 54.840 0.054 0.000 0.834 13 L CB -0.331 41.768 42.059 0.066 0.000 0.944 13 L HN 0.629 nan 8.230 nan 0.000 0.451 14 N N -0.194 118.578 118.700 0.121 0.000 2.843 14 N HA 0.069 4.806 4.740 -0.004 0.000 0.284 14 N C -0.188 175.401 175.510 0.130 0.000 1.274 14 N CA -0.198 52.931 53.050 0.131 0.000 1.045 14 N CB 0.376 38.910 38.487 0.078 0.000 1.370 14 N HN 0.028 nan 8.380 nan 0.000 0.525 15 S N -0.577 115.231 115.700 0.181 0.000 2.547 15 S HA 0.112 4.580 4.470 -0.004 0.000 0.270 15 S C 0.457 175.207 174.600 0.250 0.000 1.150 15 S CA -0.750 57.539 58.200 0.150 0.000 0.850 15 S CB 1.588 64.832 63.200 0.073 0.000 1.118 15 S HN 0.303 nan 8.310 nan 0.000 0.461 16 E N 1.241 121.566 120.200 0.208 0.000 2.204 16 E HA -0.153 4.194 4.350 -0.004 0.000 0.195 16 E C 1.800 178.539 176.600 0.232 0.000 0.990 16 E CA 0.923 57.500 56.400 0.296 0.000 0.821 16 E CB -0.014 29.777 29.700 0.152 0.000 0.750 16 E HN 0.499 nan 8.360 nan 0.000 0.477 17 R N 0.710 121.246 120.500 0.061 0.000 2.139 17 R HA -0.121 4.217 4.340 -0.004 0.000 0.243 17 R C 1.861 178.193 176.300 0.054 0.000 1.145 17 R CA 1.645 57.755 56.100 0.016 0.000 0.976 17 R CB -0.746 29.546 30.300 -0.014 0.000 0.866 17 R HN 0.215 nan 8.270 nan 0.000 0.449 18 A N -1.091 121.681 122.820 -0.081 0.000 2.121 18 A HA -0.081 4.236 4.320 -0.004 0.000 0.218 18 A C 0.810 178.114 177.584 -0.466 0.000 1.154 18 A CA 0.980 52.845 52.037 -0.287 0.000 0.679 18 A CB -0.401 18.291 19.000 -0.514 0.000 0.795 18 A HN 0.480 nan 8.150 nan 0.000 0.458 19 Y N -2.574 117.884 120.300 0.263 0.000 2.636 19 Y HA 0.452 4.999 4.550 -0.004 0.000 0.260 19 Y C -0.433 175.562 175.900 0.159 0.000 1.177 19 Y CA -0.984 57.212 58.100 0.160 0.000 1.209 19 Y CB 0.018 38.568 38.460 0.148 0.000 1.166 19 Y HN 0.166 nan 8.280 nan 0.000 0.531 20 F N -0.112 119.861 119.950 0.039 0.000 2.467 20 F HA 0.549 5.073 4.527 -0.005 0.000 0.336 20 F C -0.323 175.486 175.800 0.016 0.000 1.123 20 F CA -1.817 56.203 58.000 0.033 0.000 0.964 20 F CB 1.521 40.545 39.000 0.040 0.000 1.136 20 F HN -0.429 nan 8.300 nan 0.000 0.447 21 V N 4.360 124.333 119.914 0.098 0.000 2.350 21 V HA 0.336 4.454 4.120 -0.004 0.000 0.276 21 V C -0.536 175.630 176.094 0.121 0.000 1.028 21 V CA -0.512 61.845 62.300 0.095 0.000 0.860 21 V CB 1.136 32.981 31.823 0.036 0.000 0.990 21 V HN 0.663 nan 8.190 nan 0.000 0.453 22 Q N 6.322 126.210 119.800 0.146 0.000 2.674 22 Q HA 0.282 4.619 4.340 -0.004 0.000 0.249 22 Q C -2.060 174.011 176.000 0.117 0.000 1.011 22 Q CA -1.694 54.187 55.803 0.129 0.000 0.734 22 Q CB 2.006 30.820 28.738 0.125 0.000 1.201 22 Q HN 0.454 nan 8.270 nan 0.000 0.498 23 P HA -0.178 nan 4.420 nan 0.000 0.222 23 P C 0.484 177.847 177.300 0.105 0.000 1.147 23 P CA 1.248 64.406 63.100 0.095 0.000 0.790 23 P CB 0.251 31.977 31.700 0.043 0.000 0.780 24 D N -1.616 118.831 120.400 0.079 0.000 2.342 24 D HA 0.140 4.777 4.640 -0.004 0.000 0.221 24 D C 1.439 177.770 176.300 0.052 0.000 1.101 24 D CA -0.070 53.968 54.000 0.064 0.000 0.837 24 D CB -0.552 40.269 40.800 0.036 0.000 0.938 24 D HN 0.014 nan 8.370 nan 0.000 0.508 25 A N 0.343 123.195 122.820 0.055 0.000 1.972 25 A HA -0.114 4.203 4.320 -0.004 0.000 0.219 25 A C 0.915 178.462 177.584 -0.063 0.000 1.169 25 A CA 1.220 53.237 52.037 -0.032 0.000 0.635 25 A CB -0.157 18.777 19.000 -0.110 0.000 0.810 25 A HN 0.223 nan 8.150 nan 0.000 0.446 26 D N -1.963 118.464 120.400 0.045 0.000 2.620 26 D HA 0.317 4.955 4.640 -0.004 0.000 0.252 26 D C -2.285 174.032 176.300 0.029 0.000 1.207 26 D CA -1.924 52.103 54.000 0.044 0.000 0.884 26 D CB 1.821 42.797 40.800 0.294 0.000 1.262 26 D HN -0.043 nan 8.370 nan 0.000 0.552 27 P HA -0.011 nan 4.420 nan 0.000 0.234 27 P C 0.937 178.149 177.300 -0.147 0.000 1.167 27 P CA 0.266 63.326 63.100 -0.067 0.000 0.763 27 P CB 0.251 31.910 31.700 -0.067 0.000 0.835 28 A N -0.994 121.639 122.820 -0.311 0.000 2.067 28 A HA 0.007 4.325 4.320 -0.004 0.000 0.219 28 A C 0.582 177.776 177.584 -0.650 0.000 1.158 28 A CA 0.849 52.534 52.037 -0.586 0.000 0.661 28 A CB -0.794 17.649 19.000 -0.929 0.000 0.801 28 A HN 0.124 nan 8.150 nan 0.000 0.452 29 F N -0.216 119.779 119.950 0.075 0.000 2.520 29 F HA 0.432 4.956 4.527 -0.005 0.000 0.322 29 F C 0.819 176.640 175.800 0.034 0.000 1.103 29 F CA -1.025 57.013 58.000 0.062 0.000 0.926 29 F CB 1.146 40.214 39.000 0.113 0.000 1.154 29 F HN 0.002 nan 8.300 nan 0.000 0.453 30 T N -0.302 114.372 114.554 0.199 0.000 2.813 30 T HA 0.200 4.547 4.350 -0.004 0.000 0.297 30 T C -2.078 172.680 174.700 0.095 0.000 1.036 30 T CA -1.329 60.838 62.100 0.111 0.000 1.044 30 T CB 1.078 69.998 68.868 0.086 0.000 0.993 30 T HN 0.288 nan 8.240 nan 0.000 0.535 31 P HA -0.142 nan 4.420 nan 0.000 0.214 31 P C 1.618 178.877 177.300 -0.068 0.000 1.163 31 P CA 1.276 64.350 63.100 -0.043 0.000 0.883 31 P CB -0.068 31.547 31.700 -0.142 0.000 0.788 32 H N -0.985 118.094 119.070 0.014 0.000 2.387 32 H HA -0.017 4.536 4.556 -0.005 0.000 0.299 32 H C 2.148 177.406 175.328 -0.116 0.000 1.090 32 H CA 1.099 57.127 56.048 -0.034 0.000 1.332 32 H CB -0.833 28.874 29.762 -0.093 0.000 1.386 32 H HN 0.158 nan 8.280 nan 0.000 0.516 33 I N 0.216 120.771 120.570 -0.025 0.000 2.226 33 I HA -0.175 3.992 4.170 -0.004 0.000 0.245 33 I C 2.792 178.820 176.117 -0.148 0.000 1.100 33 I CA 1.147 62.331 61.300 -0.192 0.000 1.374 33 I CB -0.478 37.404 38.000 -0.196 0.000 1.057 33 I HN 0.224 nan 8.210 nan 0.000 0.413 34 G N 0.534 109.342 108.800 0.013 0.000 2.418 34 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.217 34 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.217 34 G C 1.870 176.810 174.900 0.068 0.000 1.158 34 G CA 0.849 45.998 45.100 0.082 0.000 0.771 34 G HN 0.492 nan 8.290 nan 0.000 0.545 35 A N 0.577 123.441 122.820 0.075 0.000 1.902 35 A HA 0.078 4.395 4.320 -0.004 0.000 0.217 35 A C 2.452 180.102 177.584 0.110 0.000 1.181 35 A CA 1.317 53.416 52.037 0.103 0.000 0.623 35 A CB -0.454 18.623 19.000 0.128 0.000 0.818 35 A HN 0.354 nan 8.150 nan 0.000 0.443 36 L N -0.523 120.756 121.223 0.093 0.000 2.042 36 L HA -0.198 4.140 4.340 -0.004 0.000 0.210 36 L C 2.555 179.493 176.870 0.112 0.000 1.076 36 L CA 1.261 56.180 54.840 0.132 0.000 0.749 36 L CB -0.584 41.542 42.059 0.112 0.000 0.893 36 L HN 0.262 nan 8.230 nan 0.000 0.432 37 V N -0.939 118.979 119.914 0.008 0.000 2.332 37 V HA -0.201 3.917 4.120 -0.004 0.000 0.248 37 V C 1.590 177.692 176.094 0.013 0.000 1.055 37 V CA 1.244 63.493 62.300 -0.083 0.000 1.038 37 V CB -0.470 31.108 31.823 -0.407 0.000 0.651 37 V HN 0.373 nan 8.190 nan 0.000 0.450 41 T N -0.220 114.365 114.554 0.051 0.000 2.708 41 T HA -0.223 4.124 4.350 -0.004 0.000 0.266 41 T C 1.499 176.242 174.700 0.072 0.000 1.037 41 T CA 2.284 64.416 62.100 0.054 0.000 1.146 41 T CB -0.280 68.645 68.868 0.096 0.000 0.865 41 T HN 0.299 nan 8.240 nan 0.000 0.435 42 Y N 1.911 122.219 120.300 0.014 0.000 2.181 42 Y HA -0.041 4.507 4.550 -0.004 0.000 0.288 42 Y C 2.534 178.435 175.900 0.001 0.000 1.146 42 Y CA 0.963 59.062 58.100 -0.001 0.000 1.164 42 Y CB -0.656 37.806 38.460 0.003 0.000 0.982 42 Y HN 0.185 nan 8.280 nan 0.000 0.515 43 A N 0.153 123.028 122.820 0.091 0.000 1.902 43 A HA -0.223 4.095 4.320 -0.004 0.000 0.217 43 A C 2.199 179.735 177.584 -0.080 0.000 1.181 43 A CA 1.950 53.991 52.037 0.006 0.000 0.623 43 A CB -0.664 18.361 19.000 0.041 0.000 0.818 43 A HN 0.438 nan 8.150 nan 0.000 0.443 44 R N 0.002 120.462 120.500 -0.065 0.000 2.073 44 R HA 0.072 4.409 4.340 -0.004 0.000 0.229 44 R C 1.875 178.115 176.300 -0.100 0.000 1.120 44 R CA 1.426 57.484 56.100 -0.070 0.000 0.967 44 R CB -0.917 29.352 30.300 -0.052 0.000 0.862 44 R HN 0.503 nan 8.270 nan 0.000 0.436 45 L N 0.152 121.291 121.223 -0.139 0.000 2.042 45 L HA -0.183 4.154 4.340 -0.004 0.000 0.210 45 L C 2.261 179.011 176.870 -0.199 0.000 1.076 45 L CA 2.071 56.813 54.840 -0.163 0.000 0.749 45 L CB -0.782 41.154 42.059 -0.206 0.000 0.893 45 L HN 0.438 nan 8.230 nan 0.000 0.432 46 T N -5.339 109.039 114.554 -0.293 0.000 2.904 46 T HA -0.115 4.232 4.350 -0.004 0.000 0.267 46 T C 1.787 176.416 174.700 -0.118 0.000 1.059 46 T CA 1.356 63.316 62.100 -0.233 0.000 1.137 46 T CB -0.500 68.195 68.868 -0.288 0.000 0.879 46 T HN 0.169 nan 8.240 nan 0.000 0.467 47 T N 2.542 117.037 114.554 -0.098 0.000 2.708 47 T HA 0.112 4.459 4.350 -0.004 0.000 0.266 47 T C 1.886 176.550 174.700 -0.061 0.000 1.037 47 T CA 1.184 63.246 62.100 -0.063 0.000 1.146 47 T CB -0.512 68.325 68.868 -0.052 0.000 0.865 47 T HN 0.291 nan 8.240 nan 0.000 0.435 48 L N 1.030 122.214 121.223 -0.065 0.000 2.046 48 L HA -0.110 4.228 4.340 -0.004 0.000 0.208 48 L C 3.007 179.846 176.870 -0.051 0.000 1.077 48 L CA 1.137 55.945 54.840 -0.053 0.000 0.747 48 L CB -0.589 41.442 42.059 -0.047 0.000 0.896 48 L HN 0.236 nan 8.230 nan 0.000 0.432 49 Q N 0.655 120.421 119.800 -0.058 0.000 2.124 49 Q HA -0.220 4.118 4.340 -0.004 0.000 0.202 49 Q C 2.206 178.182 176.000 -0.040 0.000 0.977 49 Q CA 1.941 57.718 55.803 -0.044 0.000 0.850 49 Q CB -0.057 28.654 28.738 -0.046 0.000 0.901 49 Q HN 0.510 nan 8.270 nan 0.000 0.429 50 A N 0.306 123.099 122.820 -0.045 0.000 1.972 50 A HA -0.112 4.205 4.320 -0.004 0.000 0.219 50 A C 1.938 179.492 177.584 -0.050 0.000 1.169 50 A CA 1.796 53.808 52.037 -0.042 0.000 0.635 50 A CB -0.374 18.603 19.000 -0.039 0.000 0.810 50 A HN 0.369 nan 8.150 nan 0.000 0.446 51 V N -2.726 117.155 119.914 -0.055 0.000 3.578 51 V HA 0.260 4.377 4.120 -0.004 0.000 0.290 51 V C 0.398 176.458 176.094 -0.055 0.000 1.376 51 V CA 0.412 62.672 62.300 -0.065 0.000 1.083 51 V CB -0.489 31.288 31.823 -0.077 0.000 0.911 51 V HN 0.333 nan 8.190 nan 0.000 0.433 52 E N 2.079 122.253 120.200 -0.044 0.000 2.415 52 E HA 0.420 4.768 4.350 -0.004 0.000 0.263 52 E C 1.325 177.905 176.600 -0.033 0.000 0.995 52 E CA 1.243 57.622 56.400 -0.034 0.000 0.915 52 E CB 0.221 29.906 29.700 -0.026 0.000 0.951 52 E HN 0.865 nan 8.360 nan 0.000 0.449 53 G N 3.488 112.270 108.800 -0.030 0.000 2.179 53 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.260 53 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.260 53 G C 0.058 174.937 174.900 -0.035 0.000 0.977 53 G CA 0.155 45.238 45.100 -0.027 0.000 0.641 53 G HN 0.607 nan 8.290 nan 0.000 0.533 54 L N 2.234 123.428 121.223 -0.048 0.000 2.540 54 L HA 0.487 4.824 4.340 -0.004 0.000 0.276 54 L C -1.476 175.363 176.870 -0.052 0.000 1.212 54 L CA -1.159 53.645 54.840 -0.060 0.000 0.893 54 L CB 0.109 42.117 42.059 -0.085 0.000 1.138 54 L HN -0.001 nan 8.230 nan 0.000 0.491 55 P HA 0.051 nan 4.420 nan 0.000 0.267 55 P C 0.092 177.368 177.300 -0.041 0.000 1.205 55 P CA 0.008 63.087 63.100 -0.035 0.000 0.765 55 P CB 0.523 32.206 31.700 -0.029 0.000 0.828 56 E N 1.952 122.136 120.200 -0.026 0.000 2.268 56 E HA -0.181 4.167 4.350 -0.004 0.000 0.195 56 E C 0.939 177.535 176.600 -0.006 0.000 0.995 56 E CA 1.093 57.479 56.400 -0.023 0.000 0.836 56 E CB 0.023 29.725 29.700 0.003 0.000 0.763 56 E HN 0.618 nan 8.360 nan 0.000 0.491 57 D N 0.019 120.422 120.400 0.006 0.000 2.350 57 D HA -0.162 4.475 4.640 -0.004 0.000 0.216 57 D C 1.386 177.693 176.300 0.012 0.000 0.968 57 D CA 0.649 54.665 54.000 0.027 0.000 0.894 57 D CB -0.102 40.714 40.800 0.025 0.000 0.909 57 D HN 0.016 nan 8.370 nan 0.000 0.520 58 Q N -0.473 119.307 119.800 -0.033 0.000 2.319 58 Q HA 0.176 4.513 4.340 -0.004 0.000 0.202 58 Q C 1.741 177.665 176.000 -0.127 0.000 0.896 58 Q CA -0.153 55.615 55.803 -0.059 0.000 0.942 58 Q CB 0.154 28.849 28.738 -0.071 0.000 1.083 58 Q HN 0.290 nan 8.270 nan 0.000 0.510 59 L N -0.702 120.400 121.223 -0.202 0.000 2.042 59 L HA -0.109 4.229 4.340 -0.004 0.000 0.210 59 L C 0.922 177.384 176.870 -0.681 0.000 1.076 59 L CA 1.891 56.439 54.840 -0.487 0.000 0.749 59 L CB -0.248 41.447 42.059 -0.607 0.000 0.893 59 L HN 0.252 nan 8.230 nan 0.000 0.432 60 W N -0.632 120.671 121.300 0.005 0.000 3.123 60 W HA 0.557 5.215 4.660 -0.003 0.000 0.383 60 W C 0.853 177.375 176.519 0.004 0.000 1.102 60 W CA -0.111 57.240 57.345 0.011 0.000 1.865 60 W CB -0.503 28.974 29.460 0.028 0.000 1.111 60 W HN 0.052 nan 8.180 nan 0.000 0.621 61 A N 1.186 124.059 122.820 0.090 0.000 2.425 61 A HA 0.551 4.868 4.320 -0.004 0.000 0.249 61 A C 0.677 178.285 177.584 0.040 0.000 1.084 61 A CA 0.330 52.404 52.037 0.060 0.000 0.781 61 A CB 0.123 19.130 19.000 0.011 0.000 1.019 61 A HN 0.148 nan 8.150 nan 0.000 0.490 62 T N -1.286 113.303 114.554 0.058 0.000 2.905 62 T HA 0.884 5.232 4.350 -0.004 0.000 0.283 62 T C -0.215 174.525 174.700 0.067 0.000 1.031 62 T CA -0.162 61.980 62.100 0.070 0.000 1.002 62 T CB 1.767 70.691 68.868 0.093 0.000 1.200 62 T HN 1.997 nan 8.240 nan 0.000 0.560 63 A N 0.366 123.267 122.820 0.134 0.000 2.609 63 A HA 0.801 5.118 4.320 -0.004 0.000 0.291 63 A C -3.164 174.559 177.584 0.231 0.000 1.096 63 A CA -1.871 50.260 52.037 0.155 0.000 0.684 63 A CB 0.508 19.574 19.000 0.110 0.000 1.282 63 A HN 0.646 nan 8.150 nan 0.000 0.412 64 P HA 0.323 nan 4.420 nan 0.000 0.261 64 P C 0.979 178.330 177.300 0.085 0.000 1.203 64 P CA 2.168 65.333 63.100 0.108 0.000 0.767 64 P CB 0.453 32.198 31.700 0.075 0.000 0.785 65 G N 2.315 111.087 108.800 -0.046 0.000 2.213 65 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.236 65 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.236 65 G C -0.066 174.530 174.900 -0.507 0.000 0.991 65 G CA -0.547 44.375 45.100 -0.296 0.000 0.629 65 G HN 0.424 nan 8.290 nan 0.000 0.517 66 F N 1.027 120.972 119.950 -0.009 0.000 2.451 66 F HA 0.697 5.221 4.527 -0.005 0.000 0.367 66 F C 1.251 177.043 175.800 -0.013 0.000 1.100 66 F CA -0.084 57.908 58.000 -0.013 0.000 1.171 66 F CB 1.233 40.225 39.000 -0.012 0.000 1.405 66 F HN 0.150 nan 8.300 nan 0.000 0.482 67 A N 1.410 124.277 122.820 0.078 0.000 2.066 67 A HA 0.006 4.323 4.320 -0.004 0.000 0.218 67 A C 0.799 178.410 177.584 0.045 0.000 1.157 67 A CA 0.790 52.854 52.037 0.045 0.000 0.670 67 A CB -0.222 18.775 19.000 -0.003 0.000 0.804 67 A HN 0.498 nan 8.150 nan 0.000 0.453 68 N N 0.900 119.630 118.700 0.050 0.000 2.424 68 N HA 0.289 5.027 4.740 -0.004 0.000 0.271 68 N C -0.198 175.337 175.510 0.041 0.000 0.985 68 N CA 0.195 53.254 53.050 0.015 0.000 0.921 68 N CB 1.647 40.096 38.487 -0.062 0.000 1.149 68 N HN 0.381 nan 8.380 nan 0.000 0.492 69 S N 1.258 116.984 115.700 0.043 0.000 2.596 69 S HA 0.209 4.677 4.470 -0.004 0.000 0.260 69 S C 1.710 176.252 174.600 -0.096 0.000 1.336 69 S CA -0.502 57.697 58.200 -0.002 0.000 0.993 69 S CB 0.583 63.822 63.200 0.066 0.000 0.923 69 S HN 0.464 nan 8.310 nan 0.000 0.567 70 I N 1.405 121.870 120.570 -0.174 0.000 2.208 70 I HA -0.106 4.061 4.170 -0.004 0.000 0.245 70 I C 2.746 178.676 176.117 -0.311 0.000 1.097 70 I CA 1.645 62.816 61.300 -0.215 0.000 1.363 70 I CB -1.202 36.664 38.000 -0.224 0.000 1.051 70 I HN 0.923 nan 8.210 nan 0.000 0.413 71 G N 0.051 108.493 108.800 -0.598 0.000 2.418 71 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.217 71 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.217 71 G C 1.652 176.368 174.900 -0.306 0.000 1.158 71 G CA 1.420 45.975 45.100 -0.907 0.000 0.771 71 G HN 0.292 nan 8.290 nan 0.000 0.545 72 T N 1.372 115.892 114.554 -0.057 0.000 2.708 72 T HA -0.051 4.296 4.350 -0.004 0.000 0.266 72 T C 2.424 177.079 174.700 -0.075 0.000 1.037 72 T CA 1.004 63.135 62.100 0.051 0.000 1.146 72 T CB -0.214 68.676 68.868 0.038 0.000 0.865 72 T HN 0.151 nan 8.240 nan 0.000 0.435 73 L N 0.314 121.469 121.223 -0.112 0.000 2.056 73 L HA -0.021 4.317 4.340 -0.004 0.000 0.207 73 L C 2.499 179.329 176.870 -0.068 0.000 1.078 73 L CA 1.064 55.826 54.840 -0.130 0.000 0.749 73 L CB -0.589 41.410 42.059 -0.100 0.000 0.901 73 L HN 0.253 nan 8.230 nan 0.000 0.433 74 L N -0.399 120.779 121.223 -0.074 0.000 2.083 74 L HA -0.198 4.140 4.340 -0.004 0.000 0.209 74 L C 2.879 179.748 176.870 -0.002 0.000 1.083 74 L CA 1.115 55.927 54.840 -0.047 0.000 0.752 74 L CB -0.745 41.270 42.059 -0.073 0.000 0.899 74 L HN 0.248 nan 8.230 nan 0.000 0.433 75 A N -0.523 122.320 122.820 0.039 0.000 1.933 75 A HA -0.294 4.023 4.320 -0.004 0.000 0.218 75 A C 2.107 179.715 177.584 0.039 0.000 1.175 75 A CA 1.967 54.066 52.037 0.104 0.000 0.628 75 A CB -0.780 18.341 19.000 0.203 0.000 0.814 75 A HN 0.526 nan 8.150 nan 0.000 0.444 76 H N -0.153 118.840 119.070 -0.128 0.000 2.326 76 H HA -0.021 4.532 4.556 -0.005 0.000 0.301 76 H C 1.735 176.972 175.328 -0.151 0.000 1.081 76 H CA 1.977 57.912 56.048 -0.189 0.000 1.334 76 H CB -0.278 29.287 29.762 -0.329 0.000 1.385 76 H HN 0.408 nan 8.280 nan 0.000 0.504 77 I N 0.310 120.795 120.570 -0.142 0.000 2.163 77 I HA -0.312 3.855 4.170 -0.004 0.000 0.243 77 I C 2.721 178.741 176.117 -0.161 0.000 1.085 77 I CA 1.288 62.492 61.300 -0.161 0.000 1.347 77 I CB -0.510 37.455 38.000 -0.059 0.000 1.044 77 I HN 0.459 nan 8.210 nan 0.000 0.408 78 A N 0.489 123.253 122.820 -0.093 0.000 1.902 78 A HA -0.129 4.188 4.320 -0.004 0.000 0.217 78 A C 2.516 180.044 177.584 -0.093 0.000 1.181 78 A CA 1.779 53.777 52.037 -0.064 0.000 0.623 78 A CB -0.838 18.159 19.000 -0.005 0.000 0.818 78 A HN 0.440 nan 8.150 nan 0.000 0.443 79 A N -0.590 122.169 122.820 -0.103 0.000 1.930 79 A HA 0.039 4.356 4.320 -0.004 0.000 0.217 79 A C 2.199 179.677 177.584 -0.178 0.000 1.175 79 A CA 1.642 53.620 52.037 -0.099 0.000 0.627 79 A CB -0.838 18.125 19.000 -0.061 0.000 0.815 79 A HN 0.362 nan 8.150 nan 0.000 0.443 80 V N -0.066 119.676 119.914 -0.287 0.000 2.343 80 V HA -0.287 3.830 4.120 -0.004 0.000 0.247 80 V C 2.499 178.502 176.094 -0.152 0.000 1.051 80 V CA 2.391 64.544 62.300 -0.246 0.000 1.036 80 V CB -0.708 30.886 31.823 -0.381 0.000 0.654 80 V HN 0.771 nan 8.190 nan 0.000 0.451 81 E N -0.110 119.972 120.200 -0.197 0.000 2.058 81 E HA -0.238 4.109 4.350 -0.004 0.000 0.194 81 E C 2.497 178.806 176.600 -0.486 0.000 0.997 81 E CA 1.174 57.439 56.400 -0.225 0.000 0.801 81 E CB -0.005 29.618 29.700 -0.128 0.000 0.746 81 E HN 0.345 nan 8.360 nan 0.000 0.450 82 R N 0.126 120.415 120.500 -0.351 0.000 2.081 82 R HA -0.105 4.233 4.340 -0.004 0.000 0.235 82 R C 2.424 178.628 176.300 -0.161 0.000 1.131 82 R CA 1.011 56.955 56.100 -0.259 0.000 0.960 82 R CB -1.016 29.258 30.300 -0.044 0.000 0.856 82 R HN 0.207 nan 8.270 nan 0.000 0.436 83 V N 0.321 120.143 119.914 -0.154 0.000 2.287 83 V HA -0.264 3.853 4.120 -0.004 0.000 0.248 83 V C 1.995 177.901 176.094 -0.314 0.000 1.053 83 V CA 1.689 63.877 62.300 -0.187 0.000 1.027 83 V CB -0.622 31.072 31.823 -0.215 0.000 0.646 83 V HN 0.209 nan 8.190 nan 0.000 0.447 84 Y N -0.167 119.963 120.300 -0.283 0.000 2.373 84 Y HA -0.146 4.401 4.550 -0.004 0.000 0.293 84 Y C 2.441 178.214 175.900 -0.212 0.000 1.129 84 Y CA 1.515 59.390 58.100 -0.375 0.000 1.226 84 Y CB -0.644 37.318 38.460 -0.830 0.000 1.000 84 Y HN 0.434 nan 8.280 nan 0.000 0.549 85 H N -1.688 117.349 119.070 -0.054 0.000 2.352 85 H HA -0.178 4.375 4.556 -0.005 0.000 0.299 85 H C 2.183 177.513 175.328 0.002 0.000 1.097 85 H CA 1.397 57.360 56.048 -0.142 0.000 1.311 85 H CB -0.150 29.679 29.762 0.112 0.000 1.377 85 H HN 0.126 nan 8.280 nan 0.000 0.504 86 V N 0.600 120.592 119.914 0.130 0.000 2.270 86 V HA -0.222 3.895 4.120 -0.004 0.000 0.245 86 V C 2.248 178.388 176.094 0.075 0.000 1.043 86 V CA 1.368 63.731 62.300 0.106 0.000 1.014 86 V CB -0.449 31.407 31.823 0.055 0.000 0.645 86 V HN 0.205 nan 8.190 nan 0.000 0.447 87 L N 0.085 121.281 121.223 -0.045 0.000 2.046 87 L HA -0.106 4.231 4.340 -0.004 0.000 0.208 87 L C 2.652 179.596 176.870 0.124 0.000 1.077 87 L CA 2.303 57.121 54.840 -0.035 0.000 0.747 87 L CB -0.942 40.958 42.059 -0.266 0.000 0.896 87 L HN 0.396 nan 8.230 nan 0.000 0.432 88 S N -1.730 114.078 115.700 0.181 0.000 2.404 88 S HA -0.005 4.462 4.470 -0.004 0.000 0.223 88 S C 1.846 176.863 174.600 0.695 0.000 1.040 88 S CA 0.458 58.912 58.200 0.423 0.000 0.957 88 S CB -0.110 63.418 63.200 0.547 0.000 0.826 88 S HN 0.240 nan 8.310 nan 0.000 0.491 89 F N 1.502 121.753 119.950 0.501 0.000 2.317 89 F HA 0.409 4.933 4.527 -0.005 0.000 0.290 89 F C 2.560 178.515 175.800 0.259 0.000 1.075 89 F CA 0.193 58.425 58.000 0.386 0.000 1.380 89 F CB -1.019 38.154 39.000 0.288 0.000 1.093 89 F HN 0.248 nan 8.300 nan 0.000 0.524 90 Q N -0.387 119.653 119.800 0.401 0.000 2.302 90 Q HA 0.223 4.560 4.340 -0.004 0.000 0.202 90 Q C 1.371 177.496 176.000 0.210 0.000 0.936 90 Q CA 0.731 56.688 55.803 0.256 0.000 0.886 90 Q CB 0.145 29.003 28.738 0.199 0.000 0.986 90 Q HN 0.483 nan 8.270 nan 0.000 0.487 91 G N 2.086 111.016 108.800 0.216 0.000 2.149 91 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.235 91 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.235 91 G C -0.166 174.808 174.900 0.124 0.000 1.018 91 G CA 0.400 45.607 45.100 0.178 0.000 0.728 91 G HN 0.370 nan 8.290 nan 0.000 0.508 92 R N -0.953 119.611 120.500 0.106 0.000 2.836 92 R HA 0.712 5.050 4.340 -0.004 0.000 0.269 92 R C -1.064 175.272 176.300 0.059 0.000 1.010 92 R CA -1.128 55.020 56.100 0.080 0.000 0.930 92 R CB 1.318 31.663 30.300 0.075 0.000 1.218 92 R HN -0.024 nan 8.270 nan 0.000 0.473 93 D N 1.339 121.772 120.400 0.055 0.000 2.362 93 D HA 0.142 4.780 4.640 -0.004 0.000 0.242 93 D C 0.252 176.579 176.300 0.045 0.000 1.132 93 D CA -0.085 53.941 54.000 0.043 0.000 0.907 93 D CB 1.618 42.451 40.800 0.055 0.000 1.195 93 D HN 0.395 nan 8.370 nan 0.000 0.429 94 V N -0.545 119.398 119.914 0.048 0.000 2.686 94 V HA 0.691 4.809 4.120 -0.004 0.000 0.295 94 V C 0.311 176.486 176.094 0.136 0.000 1.057 94 V CA -0.510 61.848 62.300 0.097 0.000 1.012 94 V CB 1.276 33.168 31.823 0.116 0.000 1.006 94 V HN 0.689 nan 8.190 nan 0.000 0.477 95 T N 0.429 115.027 114.554 0.074 0.000 2.906 95 T HA 0.627 4.974 4.350 -0.004 0.000 0.295 95 T C -2.294 172.242 174.700 -0.273 0.000 1.075 95 T CA -1.890 60.154 62.100 -0.093 0.000 1.005 95 T CB 2.067 70.889 68.868 -0.076 0.000 1.136 95 T HN 0.420 nan 8.240 nan 0.000 0.498 96 P HA 0.015 nan 4.420 nan 0.000 0.220 96 P C 0.961 178.150 177.300 -0.184 0.000 1.148 96 P CA 0.899 63.683 63.100 -0.526 0.000 0.803 96 P CB 0.139 31.486 31.700 -0.589 0.000 0.782 97 E N -0.283 119.830 120.200 -0.145 0.000 2.047 97 E HA -0.133 4.214 4.350 -0.004 0.000 0.191 97 E C 1.621 178.202 176.600 -0.032 0.000 0.987 97 E CA 1.255 57.613 56.400 -0.069 0.000 0.799 97 E CB -0.735 28.931 29.700 -0.057 0.000 0.752 97 E HN 0.311 nan 8.360 nan 0.000 0.449 98 D N 0.039 120.427 120.400 -0.020 0.000 2.301 98 D HA -0.006 4.631 4.640 -0.004 0.000 0.206 98 D C -0.067 176.255 176.300 0.037 0.000 0.979 98 D CA 0.641 54.649 54.000 0.012 0.000 0.874 98 D CB 0.276 41.089 40.800 0.021 0.000 0.968 98 D HN 0.140 nan 8.370 nan 0.000 0.510 99 D N 0.208 120.639 120.400 0.052 0.000 2.945 99 D HA 0.144 4.782 4.640 -0.004 0.000 0.366 99 D C 1.468 177.854 176.300 0.144 0.000 1.352 99 D CA -0.146 53.916 54.000 0.103 0.000 0.810 99 D CB 0.827 41.709 40.800 0.138 0.000 1.170 99 D HN 0.023 nan 8.370 nan 0.000 0.461 100 G N 1.223 110.080 108.800 0.094 0.000 2.446 100 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.217 100 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.217 100 G C 1.610 176.617 174.900 0.179 0.000 1.168 100 G CA 1.157 46.325 45.100 0.113 0.000 0.771 100 G HN 0.396 nan 8.290 nan 0.000 0.551 101 A N 1.162 124.059 122.820 0.128 0.000 1.877 101 A HA 0.276 4.594 4.320 -0.004 0.000 0.216 101 A C 2.853 180.580 177.584 0.238 0.000 1.186 101 A CA 2.366 54.491 52.037 0.147 0.000 0.620 101 A CB -0.905 18.141 19.000 0.076 0.000 0.822 101 A HN 0.864 nan 8.150 nan 0.000 0.443 102 A N -1.826 121.103 122.820 0.181 0.000 1.908 102 A HA -0.151 4.166 4.320 -0.004 0.000 0.218 102 A C 2.138 179.815 177.584 0.155 0.000 1.181 102 A CA 1.677 53.799 52.037 0.142 0.000 0.627 102 A CB -0.823 18.230 19.000 0.088 0.000 0.818 102 A HN 0.631 nan 8.150 nan 0.000 0.445 103 Y N -1.876 118.490 120.300 0.109 0.000 2.224 103 Y HA -0.204 4.343 4.550 -0.004 0.000 0.289 103 Y C 2.139 178.131 175.900 0.153 0.000 1.146 103 Y CA 1.816 59.977 58.100 0.101 0.000 1.182 103 Y CB -0.302 38.208 38.460 0.084 0.000 0.983 103 Y HN 0.595 nan 8.280 nan 0.000 0.524 104 W N 0.310 121.705 121.300 0.158 0.000 2.354 104 W HA -0.098 4.562 4.660 -0.000 0.000 0.315 104 W C 2.476 179.032 176.519 0.062 0.000 1.206 104 W CA 2.363 59.769 57.345 0.101 0.000 1.290 104 W CB -0.930 28.576 29.460 0.077 0.000 1.152 104 W HN 0.040 nan 8.180 nan 0.000 0.489 105 G N 0.964 109.885 108.800 0.201 0.000 2.446 105 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.217 105 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.217 105 G C 1.417 176.297 174.900 -0.033 0.000 1.168 105 G CA 1.290 46.383 45.100 -0.012 0.000 0.771 105 G HN 0.359 nan 8.290 nan 0.000 0.551 106 L N 1.687 122.878 121.223 -0.053 0.000 2.043 106 L HA 0.055 4.392 4.340 -0.004 0.000 0.212 106 L C 2.044 178.912 176.870 -0.003 0.000 1.075 106 L CA 2.216 57.012 54.840 -0.073 0.000 0.752 106 L CB -0.868 41.018 42.059 -0.289 0.000 0.891 106 L HN 0.411 nan 8.230 nan 0.000 0.432 110 K N 0.335 120.662 120.400 -0.121 0.000 2.243 110 K HA 0.340 4.657 4.320 -0.004 0.000 0.201 110 K C 0.915 177.570 176.600 0.092 0.000 1.051 110 K CA 0.936 57.226 56.287 0.005 0.000 0.970 110 K CB 0.342 32.834 32.500 -0.014 0.000 0.755 110 K HN 0.682 nan 8.250 nan 0.000 0.465 111 E N -2.275 118.014 120.200 0.148 0.000 2.404 111 E HA 0.586 4.933 4.350 -0.004 0.000 0.264 111 E C 0.295 177.100 176.600 0.341 0.000 0.946 111 E CA -0.490 56.049 56.400 0.231 0.000 0.806 111 E CB 2.028 31.913 29.700 0.307 0.000 1.334 111 E HN 0.266 nan 8.360 nan 0.000 0.429 112 G N -0.037 108.932 108.800 0.280 0.000 2.632 112 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.224 112 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.224 112 G C -0.690 174.342 174.900 0.220 0.000 1.341 112 G CA -0.350 44.922 45.100 0.288 0.000 0.880 112 G HN 0.434 nan 8.290 nan 0.000 0.566 113 T N 1.458 116.112 114.554 0.166 0.000 2.788 113 T HA 0.715 5.062 4.350 -0.004 0.000 0.296 113 T C 0.711 175.245 174.700 -0.278 0.000 1.009 113 T CA 0.703 62.794 62.100 -0.014 0.000 0.949 113 T CB 1.173 70.024 68.868 -0.029 0.000 0.946 113 T HN 1.674 nan 8.240 nan 0.000 0.453 114 A N 5.708 128.233 122.820 -0.491 0.000 2.386 114 A HA 0.621 4.938 4.320 -0.004 0.000 0.248 114 A C -1.708 175.413 177.584 -0.771 0.000 1.082 114 A CA -1.152 50.186 52.037 -1.164 0.000 0.789 114 A CB -0.299 18.309 19.000 -0.655 0.000 1.025 114 A HN 0.569 nan 8.150 nan 0.000 0.490 115 P HA 0.267 nan 4.420 nan 0.000 0.274 115 P C 0.774 177.876 177.300 -0.330 0.000 1.246 115 P CA 0.358 63.171 63.100 -0.478 0.000 0.795 115 P CB 0.873 32.311 31.700 -0.437 0.000 1.006 116 A N 2.451 125.145 122.820 -0.209 0.000 1.883 116 A HA -0.143 4.174 4.320 -0.004 0.000 0.217 116 A C 1.226 178.723 177.584 -0.145 0.000 1.186 116 A CA 1.548 53.495 52.037 -0.150 0.000 0.624 116 A CB -0.572 18.366 19.000 -0.103 0.000 0.822 116 A HN 0.767 nan 8.150 nan 0.000 0.444 117 R N -2.068 118.347 120.500 -0.141 0.000 2.837 117 R HA 0.708 5.046 4.340 -0.004 0.000 0.271 117 R C -1.230 174.980 176.300 -0.150 0.000 0.993 117 R CA -0.948 55.072 56.100 -0.133 0.000 0.931 117 R CB 0.857 31.109 30.300 -0.080 0.000 1.206 117 R HN 0.096 nan 8.270 nan 0.000 0.474 118 L N 2.446 123.557 121.223 -0.186 0.000 2.456 118 L HA 0.312 4.650 4.340 -0.004 0.000 0.272 118 L C -1.641 175.261 176.870 0.053 0.000 1.189 118 L CA -1.792 52.931 54.840 -0.194 0.000 0.846 118 L CB 0.390 42.084 42.059 -0.609 0.000 1.111 118 L HN 0.546 nan 8.230 nan 0.000 0.475 119 P HA 0.106 nan 4.420 nan 0.000 0.274 119 P C -0.447 177.057 177.300 0.340 0.000 1.231 119 P CA -0.471 62.777 63.100 0.246 0.000 0.790 119 P CB 0.724 32.577 31.700 0.255 0.000 0.951 120 T N -0.547 114.129 114.554 0.204 0.000 2.754 120 T HA 0.075 4.422 4.350 -0.004 0.000 0.286 120 T C 1.288 176.050 174.700 0.103 0.000 0.997 120 T CA -0.660 61.539 62.100 0.165 0.000 0.982 120 T CB 0.190 69.118 68.868 0.100 0.000 1.027 120 T HN 0.190 nan 8.240 nan 0.000 0.529 121 L N 0.604 121.848 121.223 0.035 0.000 2.042 121 L HA -0.032 4.306 4.340 -0.004 0.000 0.210 121 L C 1.981 178.854 176.870 0.005 0.000 1.076 121 L CA 1.955 56.784 54.840 -0.019 0.000 0.749 121 L CB -1.252 40.776 42.059 -0.051 0.000 0.893 121 L HN 0.705 nan 8.230 nan 0.000 0.432 122 D N -0.378 120.033 120.400 0.019 0.000 2.144 122 D HA -0.182 4.455 4.640 -0.004 0.000 0.199 122 D C 2.113 178.431 176.300 0.030 0.000 0.984 122 D CA 1.364 55.375 54.000 0.020 0.000 0.834 122 D CB 0.023 40.835 40.800 0.021 0.000 0.955 122 D HN 0.536 nan 8.370 nan 0.000 0.465 123 E N 0.050 120.279 120.200 0.049 0.000 2.106 123 E HA -0.077 4.270 4.350 -0.004 0.000 0.192 123 E C 2.332 178.970 176.600 0.063 0.000 0.984 123 E CA 0.294 56.729 56.400 0.058 0.000 0.806 123 E CB -0.021 29.724 29.700 0.076 0.000 0.750 123 E HN 0.241 nan 8.360 nan 0.000 0.458 124 L N 0.595 121.859 121.223 0.069 0.000 2.017 124 L HA -0.205 4.132 4.340 -0.004 0.000 0.208 124 L C 2.570 179.457 176.870 0.029 0.000 1.073 124 L CA 1.314 56.190 54.840 0.060 0.000 0.745 124 L CB -0.291 41.789 42.059 0.036 0.000 0.894 124 L HN 0.059 nan 8.230 nan 0.000 0.432 125 R N -0.385 120.123 120.500 0.013 0.000 2.092 125 R HA -0.109 4.228 4.340 -0.004 0.000 0.231 125 R C 2.403 178.710 176.300 0.011 0.000 1.119 125 R CA 1.194 57.296 56.100 0.003 0.000 0.970 125 R CB -0.458 29.839 30.300 -0.005 0.000 0.864 125 R HN 0.358 nan 8.270 nan 0.000 0.440 126 A N 1.233 124.065 122.820 0.020 0.000 1.902 126 A HA -0.221 4.097 4.320 -0.004 0.000 0.217 126 A C 2.052 179.653 177.584 0.028 0.000 1.181 126 A CA 1.674 53.725 52.037 0.023 0.000 0.623 126 A CB -0.316 18.700 19.000 0.027 0.000 0.818 126 A HN 0.237 nan 8.150 nan 0.000 0.443 127 E N 0.342 120.564 120.200 0.037 0.000 2.072 127 E HA -0.107 4.241 4.350 -0.004 0.000 0.191 127 E C 1.794 178.413 176.600 0.032 0.000 0.985 127 E CA 1.155 57.581 56.400 0.044 0.000 0.801 127 E CB -0.531 29.207 29.700 0.062 0.000 0.750 127 E HN 0.575 nan 8.360 nan 0.000 0.452 128 L N 0.032 121.266 121.223 0.019 0.000 2.013 128 L HA -0.236 4.101 4.340 -0.004 0.000 0.212 128 L C 2.536 179.404 176.870 -0.003 0.000 1.073 128 L CA 1.564 56.404 54.840 0.001 0.000 0.753 128 L CB -0.645 41.407 42.059 -0.011 0.000 0.890 128 L HN 0.252 nan 8.230 nan 0.000 0.432 129 A N -0.463 122.356 122.820 -0.001 0.000 1.898 129 A HA -0.214 4.104 4.320 -0.004 0.000 0.216 129 A C 1.914 179.495 177.584 -0.005 0.000 1.181 129 A CA 1.903 53.935 52.037 -0.009 0.000 0.620 129 A CB -0.492 18.508 19.000 -0.000 0.000 0.819 129 A HN 0.372 nan 8.150 nan 0.000 0.442 130 D N 0.231 120.640 120.400 0.016 0.000 2.117 130 D HA -0.043 4.594 4.640 -0.004 0.000 0.197 130 D C 2.253 178.587 176.300 0.056 0.000 0.987 130 D CA 1.538 55.556 54.000 0.028 0.000 0.829 130 D CB -0.522 40.302 40.800 0.040 0.000 0.961 130 D HN 0.407 nan 8.370 nan 0.000 0.460 131 A N 1.026 123.892 122.820 0.078 0.000 1.883 131 A HA -0.218 4.099 4.320 -0.004 0.000 0.217 131 A C 2.196 179.872 177.584 0.154 0.000 1.186 131 A CA 2.001 54.136 52.037 0.163 0.000 0.624 131 A CB -0.461 18.583 19.000 0.074 0.000 0.822 131 A HN 0.078 nan 8.150 nan 0.000 0.444 132 R N 0.285 120.799 120.500 0.022 0.000 2.096 132 R HA -0.007 4.330 4.340 -0.004 0.000 0.235 132 R C 2.104 178.312 176.300 -0.154 0.000 1.127 132 R CA 1.915 57.970 56.100 -0.076 0.000 0.968 132 R CB -1.047 29.183 30.300 -0.117 0.000 0.861 132 R HN 0.392 nan 8.270 nan 0.000 0.440 133 A N 0.294 123.048 122.820 -0.110 0.000 1.940 133 A HA -0.209 4.108 4.320 -0.004 0.000 0.219 133 A C 2.096 179.593 177.584 -0.146 0.000 1.176 133 A CA 1.918 53.875 52.037 -0.134 0.000 0.631 133 A CB -0.634 18.327 19.000 -0.065 0.000 0.814 133 A HN 0.500 nan 8.150 nan 0.000 0.446 134 E N -0.312 119.824 120.200 -0.105 0.000 2.107 134 E HA -0.096 4.252 4.350 -0.004 0.000 0.191 134 E C 1.963 178.399 176.600 -0.274 0.000 0.982 134 E CA 1.919 58.207 56.400 -0.186 0.000 0.809 134 E CB -0.638 28.939 29.700 -0.204 0.000 0.756 134 E HN 0.496 nan 8.360 nan 0.000 0.459 135 T N 1.063 115.496 114.554 -0.202 0.000 2.684 135 T HA -0.138 4.210 4.350 -0.004 0.000 0.267 135 T C 1.811 176.076 174.700 -0.725 0.000 1.036 135 T CA 1.600 63.453 62.100 -0.412 0.000 1.148 135 T CB -0.310 68.240 68.868 -0.530 0.000 0.863 135 T HN 0.142 nan 8.240 nan 0.000 0.436 136 L N 0.372 121.275 121.223 -0.534 0.000 2.141 136 L HA -0.004 4.333 4.340 -0.004 0.000 0.209 136 L C 2.868 179.684 176.870 -0.089 0.000 1.094 136 L CA 0.995 55.625 54.840 -0.351 0.000 0.763 136 L CB -0.519 41.262 42.059 -0.462 0.000 0.908 136 L HN 0.171 nan 8.230 nan 0.000 0.437 137 R N 0.340 120.741 120.500 -0.165 0.000 2.080 137 R HA -0.169 4.168 4.340 -0.004 0.000 0.236 137 R C 2.192 178.378 176.300 -0.191 0.000 1.137 137 R CA 2.017 58.037 56.100 -0.133 0.000 0.943 137 R CB -0.275 29.934 30.300 -0.152 0.000 0.846 137 R HN 0.159 nan 8.270 nan 0.000 0.431 138 V N 0.829 120.524 119.914 -0.366 0.000 2.358 138 V HA -0.213 3.905 4.120 -0.004 0.000 0.246 138 V C 2.261 178.162 176.094 -0.322 0.000 1.047 138 V CA 1.498 63.462 62.300 -0.559 0.000 1.035 138 V CB -0.691 30.338 31.823 -1.323 0.000 0.658 138 V HN 0.234 nan 8.190 nan 0.000 0.452 139 F N 1.185 120.916 119.950 -0.365 0.000 2.154 139 F HA -0.215 4.309 4.527 -0.004 0.000 0.301 139 F C 2.460 178.299 175.800 0.064 0.000 1.087 139 F CA 1.124 59.022 58.000 -0.168 0.000 1.274 139 F CB -1.413 37.514 39.000 -0.122 0.000 1.009 139 F HN 0.175 nan 8.300 nan 0.000 0.485 140 A N -0.575 122.425 122.820 0.300 0.000 2.121 140 A HA 0.118 4.436 4.320 -0.004 0.000 0.218 140 A C 2.317 179.864 177.584 -0.061 0.000 1.154 140 A CA 1.342 53.410 52.037 0.051 0.000 0.679 140 A CB -0.890 18.052 19.000 -0.097 0.000 0.795 140 A HN 0.254 nan 8.150 nan 0.000 0.458 141 A N -1.274 121.475 122.820 -0.120 0.000 2.178 141 A HA 0.215 4.532 4.320 -0.004 0.000 0.211 141 A C 1.042 178.498 177.584 -0.213 0.000 1.157 141 A CA 0.344 52.275 52.037 -0.176 0.000 0.780 141 A CB 0.107 18.969 19.000 -0.230 0.000 0.828 141 A HN 0.256 nan 8.150 nan 0.000 0.476 142 K N 0.882 121.128 120.400 -0.256 0.000 2.211 142 K HA 0.482 4.800 4.320 -0.004 0.000 0.237 142 K C -1.060 175.500 176.600 -0.067 0.000 1.002 142 K CA -0.513 55.587 56.287 -0.311 0.000 0.885 142 K CB 1.032 33.069 32.500 -0.773 0.000 1.136 142 K HN 0.414 nan 8.250 nan 0.000 0.448 143 D N -1.741 118.694 120.400 0.058 0.000 2.687 143 D HA 0.238 4.875 4.640 -0.004 0.000 0.264 143 D C -0.035 176.385 176.300 0.201 0.000 1.091 143 D CA -0.477 53.591 54.000 0.114 0.000 1.123 143 D CB 0.281 41.133 40.800 0.088 0.000 1.407 143 D HN 0.157 nan 8.370 nan 0.000 0.591 144 D N -0.692 119.801 120.400 0.155 0.000 2.269 144 D HA 0.055 4.692 4.640 -0.004 0.000 0.208 144 D C 1.867 178.259 176.300 0.154 0.000 0.963 144 D CA 1.353 55.449 54.000 0.160 0.000 0.864 144 D CB -0.309 40.605 40.800 0.190 0.000 0.936 144 D HN 0.497 nan 8.370 nan 0.000 0.505 145 A N 0.138 123.052 122.820 0.157 0.000 1.933 145 A HA -0.167 4.150 4.320 -0.004 0.000 0.218 145 A C 2.128 179.813 177.584 0.169 0.000 1.175 145 A CA 1.270 53.389 52.037 0.137 0.000 0.628 145 A CB -1.189 17.886 19.000 0.125 0.000 0.814 145 A HN 0.445 nan 8.150 nan 0.000 0.444 146 W N 0.180 121.507 121.300 0.044 0.000 2.358 146 W HA -0.140 4.517 4.660 -0.005 0.000 0.303 146 W C 1.522 178.089 176.519 0.079 0.000 1.208 146 W CA 1.598 58.982 57.345 0.065 0.000 1.274 146 W CB -0.308 29.191 29.460 0.064 0.000 1.138 146 W HN 0.256 nan 8.180 nan 0.000 0.515 147 L N 1.527 122.765 121.223 0.025 0.000 2.191 147 L HA -0.025 4.312 4.340 -0.004 0.000 0.212 147 L C 2.376 179.143 176.870 -0.170 0.000 1.103 147 L CA 2.251 56.953 54.840 -0.229 0.000 0.769 147 L CB -1.111 40.872 42.059 -0.127 0.000 0.908 147 L HN 0.122 nan 8.230 nan 0.000 0.438 148 A N -1.643 121.132 122.820 -0.075 0.000 2.208 148 A HA 0.007 4.324 4.320 -0.004 0.000 0.209 148 A C 0.982 178.526 177.584 -0.066 0.000 1.161 148 A CA -0.013 52.004 52.037 -0.034 0.000 0.782 148 A CB -0.493 18.509 19.000 0.005 0.000 0.816 148 A HN 0.480 nan 8.150 nan 0.000 0.477 149 E N 0.907 121.024 120.200 -0.138 0.000 2.366 149 E HA 0.250 4.597 4.350 -0.004 0.000 0.266 149 E C -2.482 174.057 176.600 -0.101 0.000 1.051 149 E CA -2.097 54.238 56.400 -0.108 0.000 0.884 149 E CB 0.258 29.884 29.700 -0.123 0.000 1.006 149 E HN 0.166 nan 8.360 nan 0.000 0.417 150 P HA -0.045 nan 4.420 nan 0.000 0.269 150 P C -0.379 176.908 177.300 -0.023 0.000 1.209 150 P CA 0.146 63.218 63.100 -0.045 0.000 0.776 150 P CB 0.424 32.086 31.700 -0.063 0.000 0.876 151 L N 1.628 122.861 121.223 0.016 0.000 2.506 151 L HA -0.008 4.330 4.340 -0.004 0.000 0.281 151 L C 2.163 179.068 176.870 0.058 0.000 1.228 151 L CA 0.312 55.193 54.840 0.068 0.000 0.850 151 L CB -0.369 41.760 42.059 0.115 0.000 1.110 151 L HN 0.588 nan 8.230 nan 0.000 0.496 152 G N 2.620 111.478 108.800 0.096 0.000 2.476 152 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.218 152 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.218 152 G C -0.661 174.275 174.900 0.059 0.000 1.164 152 G CA 0.505 45.654 45.100 0.081 0.000 0.768 152 G HN 0.658 nan 8.290 nan 0.000 0.560 153 P HA 0.217 nan 4.420 nan 0.000 0.242 153 P C 1.055 178.418 177.300 0.104 0.000 1.197 153 P CA 0.880 64.038 63.100 0.097 0.000 0.765 153 P CB -0.141 31.627 31.700 0.114 0.000 0.936 154 G N -1.230 107.580 108.800 0.017 0.000 2.760 154 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.246 154 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.246 154 G C -0.368 174.538 174.900 0.011 0.000 1.359 154 G CA -0.304 44.705 45.100 -0.152 0.000 0.861 154 G HN 0.100 nan 8.290 nan 0.000 0.541 155 W N -3.250 118.021 121.300 -0.048 0.000 1.619 155 W HA 0.069 4.726 4.660 -0.005 0.000 0.250 155 W C 0.896 177.324 176.519 -0.151 0.000 1.014 155 W CA 1.511 58.799 57.345 -0.094 0.000 0.427 155 W CB -1.841 27.564 29.460 -0.090 0.000 2.027 155 W HN 2.240 nan 8.180 nan 0.000 1.216 156 A N 0.061 122.907 122.820 0.045 0.000 2.586 156 A HA 0.632 4.949 4.320 -0.004 0.000 0.290 156 A C -0.518 177.096 177.584 0.050 0.000 1.086 156 A CA -0.213 51.819 52.037 -0.007 0.000 0.665 156 A CB 0.597 19.632 19.000 0.059 0.000 1.279 156 A HN 0.371 nan 8.150 nan 0.000 0.423 157 N N -0.092 118.665 118.700 0.094 0.000 2.483 157 N HA 0.288 5.026 4.740 -0.004 0.000 0.285 157 N C 0.343 175.932 175.510 0.131 0.000 1.210 157 N CA -0.584 52.511 53.050 0.076 0.000 0.931 157 N CB 0.545 39.053 38.487 0.034 0.000 1.220 157 N HN 0.500 nan 8.380 nan 0.000 0.542 158 Q N -0.060 119.729 119.800 -0.019 0.000 2.135 158 Q HA -0.206 4.132 4.340 -0.004 0.000 0.204 158 Q C 1.541 177.626 176.000 0.142 0.000 0.981 158 Q CA 1.645 57.400 55.803 -0.079 0.000 0.856 158 Q CB -0.732 27.582 28.738 -0.706 0.000 0.902 158 Q HN 0.820 nan 8.270 nan 0.000 0.425 159 H N -1.258 117.829 119.070 0.028 0.000 2.321 159 H HA -0.186 4.367 4.556 -0.004 0.000 0.300 159 H C 1.892 177.332 175.328 0.186 0.000 1.087 159 H CA 1.345 57.448 56.048 0.090 0.000 1.319 159 H CB -0.082 29.679 29.762 -0.001 0.000 1.379 159 H HN 0.319 nan 8.280 nan 0.000 0.501 160 W N 1.262 122.672 121.300 0.183 0.000 2.338 160 W HA -0.235 4.422 4.660 -0.005 0.000 0.304 160 W C 2.611 179.215 176.519 0.141 0.000 1.212 160 W CA 2.166 59.617 57.345 0.177 0.000 1.264 160 W CB -0.460 29.051 29.460 0.086 0.000 1.142 160 W HN 0.279 nan 8.180 nan 0.000 0.512 161 A N -0.390 122.542 122.820 0.187 0.000 1.883 161 A HA -0.243 4.074 4.320 -0.004 0.000 0.217 161 A C 1.684 178.795 177.584 -0.788 0.000 1.186 161 A CA 1.900 53.758 52.037 -0.298 0.000 0.624 161 A CB -1.546 17.382 19.000 -0.120 0.000 0.822 161 A HN 0.570 nan 8.150 nan 0.000 0.444 162 W N -1.733 119.546 121.300 -0.036 0.000 2.476 162 W HA 0.041 4.698 4.660 -0.005 0.000 0.281 162 W C 1.946 178.431 176.519 -0.057 0.000 1.230 162 W CA 0.481 57.839 57.345 0.022 0.000 1.287 162 W CB -0.481 29.171 29.460 0.320 0.000 1.108 162 W HN 0.428 nan 8.180 nan 0.000 0.567 163 F N 0.971 120.894 119.950 -0.044 0.000 2.091 163 F HA -0.330 4.194 4.527 -0.004 0.000 0.299 163 F C 2.593 178.154 175.800 -0.398 0.000 1.103 163 F CA 2.450 60.342 58.000 -0.180 0.000 1.228 163 F CB -1.104 37.762 39.000 -0.223 0.000 0.984 163 F HN -0.035 nan 8.300 nan 0.000 0.477 164 H N 0.263 118.644 119.070 -1.149 0.000 2.357 164 H HA 0.021 4.574 4.556 -0.005 0.000 0.301 164 H C 1.030 175.830 175.328 -0.880 0.000 1.082 164 H CA 1.291 56.530 56.048 -1.348 0.000 1.342 164 H CB -0.739 27.913 29.762 -1.850 0.000 1.389 164 H HN 0.079 nan 8.280 nan 0.000 0.511 168 D N 1.605 121.726 120.400 -0.465 0.000 2.144 168 D HA -0.122 4.516 4.640 -0.004 0.000 0.200 168 D C 1.812 178.031 176.300 -0.134 0.000 0.978 168 D CA 1.727 55.535 54.000 -0.319 0.000 0.833 168 D CB 0.083 40.644 40.800 -0.399 0.000 0.961 168 D HN 0.400 nan 8.370 nan 0.000 0.470 169 E N -0.453 119.662 120.200 -0.142 0.000 2.058 169 E HA -0.185 4.162 4.350 -0.004 0.000 0.194 169 E C 2.002 178.585 176.600 -0.028 0.000 0.997 169 E CA 1.369 57.743 56.400 -0.044 0.000 0.801 169 E CB -0.004 29.650 29.700 -0.076 0.000 0.746 169 E HN 0.121 nan 8.360 nan 0.000 0.450 170 V N 2.216 122.087 119.914 -0.072 0.000 2.343 170 V HA -0.291 3.826 4.120 -0.004 0.000 0.247 170 V C 2.491 178.548 176.094 -0.060 0.000 1.051 170 V CA 1.972 64.246 62.300 -0.042 0.000 1.036 170 V CB -0.949 30.858 31.823 -0.027 0.000 0.654 170 V HN 0.484 nan 8.190 nan 0.000 0.451 171 N N 0.004 118.622 118.700 -0.136 0.000 2.061 171 N HA -0.267 4.470 4.740 -0.004 0.000 0.193 171 N C 1.851 177.232 175.510 -0.216 0.000 1.030 171 N CA 2.052 54.974 53.050 -0.213 0.000 0.856 171 N CB -0.244 38.036 38.487 -0.346 0.000 1.023 171 N HN 0.582 nan 8.380 nan 0.000 0.424 172 H N 0.238 119.299 119.070 -0.016 0.000 2.470 172 H HA 0.030 4.584 4.556 -0.004 0.000 0.289 172 H C 2.097 177.422 175.328 -0.005 0.000 1.033 172 H CA 0.497 56.543 56.048 -0.004 0.000 1.331 172 H CB -0.060 29.714 29.762 0.020 0.000 1.414 172 H HN 0.297 nan 8.280 nan 0.000 0.545 173 R N 1.517 122.065 120.500 0.079 0.000 2.120 173 R HA -0.079 4.259 4.340 -0.004 0.000 0.234 173 R C 2.238 178.555 176.300 0.029 0.000 1.123 173 R CA 1.107 57.228 56.100 0.035 0.000 0.975 173 R CB -0.556 29.749 30.300 0.008 0.000 0.866 173 R HN 0.346 nan 8.270 nan 0.000 0.446 174 G N 0.654 109.468 108.800 0.023 0.000 2.422 174 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.218 174 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.218 174 G C 1.352 176.288 174.900 0.061 0.000 1.146 174 G CA 0.442 45.560 45.100 0.030 0.000 0.769 174 G HN 0.436 nan 8.290 nan 0.000 0.547 175 Q N -0.252 119.598 119.800 0.083 0.000 2.079 175 Q HA 0.089 4.427 4.340 -0.004 0.000 0.200 175 Q C 2.652 178.730 176.000 0.129 0.000 0.974 175 Q CA 0.731 56.630 55.803 0.161 0.000 0.840 175 Q CB -0.268 28.576 28.738 0.177 0.000 0.898 175 Q HN 0.409 nan 8.270 nan 0.000 0.430 176 L N 0.399 121.659 121.223 0.062 0.000 2.042 176 L HA -0.230 4.107 4.340 -0.004 0.000 0.210 176 L C 2.571 179.418 176.870 -0.038 0.000 1.076 176 L CA 1.330 56.165 54.840 -0.007 0.000 0.749 176 L CB -0.374 41.676 42.059 -0.015 0.000 0.893 176 L HN 0.206 nan 8.230 nan 0.000 0.432 177 R N -0.152 120.342 120.500 -0.009 0.000 2.083 177 R HA -0.174 4.164 4.340 -0.004 0.000 0.237 177 R C 2.272 178.550 176.300 -0.036 0.000 1.137 177 R CA 1.350 57.439 56.100 -0.018 0.000 0.951 177 R CB -0.415 29.888 30.300 0.006 0.000 0.851 177 R HN 0.347 nan 8.270 nan 0.000 0.434 178 L N 0.190 121.413 121.223 -0.001 0.000 2.072 178 L HA -0.161 4.176 4.340 -0.004 0.000 0.205 178 L C 2.406 179.103 176.870 -0.288 0.000 1.079 178 L CA 0.524 55.357 54.840 -0.011 0.000 0.752 178 L CB -0.428 41.764 42.059 0.222 0.000 0.906 178 L HN 0.192 nan 8.230 nan 0.000 0.436 179 L N 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1.535 63.750 62.300 -0.142 0.000 1.036 182 V CB -0.349 31.327 31.823 -0.246 0.000 0.654 182 V HN 0.408 nan 8.190 nan 0.000 0.451 183 L N -1.042 120.096 121.223 -0.142 0.000 2.418 183 L HA 0.277 4.614 4.340 -0.004 0.000 0.218 183 L C 0.913 177.740 176.870 -0.071 0.000 1.125 183 L CA 0.625 55.404 54.840 -0.101 0.000 0.835 183 L CB -0.213 41.775 42.059 -0.117 0.000 0.953 183 L HN 0.394 nan 8.230 nan 0.000 0.454 184 A N 0.000 122.777 122.820 -0.071 0.000 2.254 184 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 184 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 184 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486