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 3k3k_1_B DATA FIRST_RESID 2 DATA SEQUENCE PSELTPEERS ELKNSIAEFH TYQLDPGSCS SLHAQRIHAP PELVWSIVRR DATA SEQUENCE FDKPQTYKHF IKSCSVEQNF EMRVGCTRDV IVISGLPANT STERLDILDD DATA SEQUENCE ERRVTGFSII GGEHRLTNYK SVTTVHRFEK ENRIWTVVLE SYVVDMPEGN DATA SEQUENCE SEDDTRMFAD TVVKLNLQKL ATVAEAMARN SGD 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 0.000 177.309 177.300 0.016 0.000 1.155 2 P CA 0.000 63.127 63.100 0.045 0.000 0.800 2 P CB 0.000 31.726 31.700 0.043 0.000 0.726 3 S N -0.402 115.300 115.700 0.003 0.000 2.425 3 S HA 0.200 4.658 4.470 -0.020 0.000 0.225 3 S C 0.516 175.119 174.600 0.005 0.000 1.024 3 S CA 0.622 58.827 58.200 0.009 0.000 0.951 3 S CB 0.732 63.933 63.200 0.001 0.000 0.796 3 S HN 0.404 nan 8.310 nan 0.000 0.498 4 E N -0.253 119.941 120.200 -0.009 0.000 2.431 4 E HA 0.286 4.624 4.350 -0.020 0.000 0.287 4 E C -1.632 174.951 176.600 -0.028 0.000 1.032 4 E CA -0.500 55.892 56.400 -0.012 0.000 0.839 4 E CB 1.566 31.260 29.700 -0.011 0.000 1.218 4 E HN 0.188 nan 8.360 nan 0.000 0.424 5 L N 2.828 124.035 121.223 -0.026 0.000 2.513 5 L HA 0.077 4.405 4.340 -0.020 0.000 0.272 5 L C 1.096 177.945 176.870 -0.035 0.000 1.187 5 L CA 0.322 55.139 54.840 -0.039 0.000 0.895 5 L CB -0.197 41.846 42.059 -0.027 0.000 1.147 5 L HN 0.621 nan 8.230 nan 0.000 0.483 6 T N 0.850 115.375 114.554 -0.048 0.000 2.900 6 T HA 0.126 4.464 4.350 -0.020 0.000 0.307 6 T C -1.397 173.300 174.700 -0.004 0.000 1.065 6 T CA -1.528 60.556 62.100 -0.027 0.000 1.105 6 T CB 0.948 69.800 68.868 -0.028 0.000 0.979 6 T HN 0.432 nan 8.240 nan 0.000 0.544 7 P HA -0.245 nan 4.420 nan 0.000 0.217 7 P C 1.395 178.721 177.300 0.044 0.000 1.158 7 P CA 1.577 64.690 63.100 0.022 0.000 0.887 7 P CB 0.069 31.781 31.700 0.020 0.000 0.792 8 E N 0.437 120.673 120.200 0.060 0.000 2.023 8 E HA -0.239 4.098 4.350 -0.020 0.000 0.196 8 E C 2.011 178.703 176.600 0.153 0.000 1.003 8 E CA 1.420 57.885 56.400 0.108 0.000 0.809 8 E CB -0.350 29.433 29.700 0.138 0.000 0.755 8 E HN 0.242 nan 8.360 nan 0.000 0.449 9 E N 0.294 120.550 120.200 0.093 0.000 2.065 9 E HA -0.240 4.097 4.350 -0.020 0.000 0.201 9 E C 2.387 179.073 176.600 0.143 0.000 1.016 9 E CA 1.376 57.812 56.400 0.061 0.000 0.818 9 E CB -0.166 29.382 29.700 -0.253 0.000 0.749 9 E HN 0.212 nan 8.360 nan 0.000 0.453 10 R N 0.263 120.799 120.500 0.059 0.000 2.133 10 R HA -0.208 4.120 4.340 -0.020 0.000 0.245 10 R C 2.595 178.929 176.300 0.057 0.000 1.137 10 R CA 1.888 58.015 56.100 0.044 0.000 0.947 10 R CB -0.509 29.805 30.300 0.024 0.000 0.865 10 R HN 0.092 nan 8.270 nan 0.000 0.437 11 S N 0.355 116.095 115.700 0.067 0.000 2.371 11 S HA -0.096 4.362 4.470 -0.020 0.000 0.224 11 S C 1.684 176.318 174.600 0.057 0.000 1.029 11 S CA 0.937 59.169 58.200 0.053 0.000 0.978 11 S CB -0.051 63.179 63.200 0.050 0.000 0.833 11 S HN 0.364 nan 8.310 nan 0.000 0.466 12 E N 0.637 120.898 120.200 0.102 0.000 2.204 12 E HA -0.053 4.285 4.350 -0.020 0.000 0.195 12 E C 1.425 178.038 176.600 0.022 0.000 0.990 12 E CA 0.724 57.164 56.400 0.065 0.000 0.821 12 E CB -0.122 29.644 29.700 0.110 0.000 0.750 12 E HN 0.444 nan 8.360 nan 0.000 0.477 13 L N 0.954 122.208 121.223 0.051 0.000 2.567 13 L HA 0.015 4.342 4.340 -0.020 0.000 0.225 13 L C 2.363 179.236 176.870 0.005 0.000 1.119 13 L CA 0.066 54.892 54.840 -0.023 0.000 0.871 13 L CB -0.201 41.825 42.059 -0.055 0.000 1.036 13 L HN 0.073 nan 8.230 nan 0.000 0.459 14 K N 0.345 120.754 120.400 0.016 0.000 2.089 14 K HA -0.254 4.053 4.320 -0.020 0.000 0.210 14 K C 1.362 177.967 176.600 0.008 0.000 1.048 14 K CA 2.017 58.311 56.287 0.012 0.000 0.926 14 K CB -0.279 32.225 32.500 0.007 0.000 0.714 14 K HN 0.268 nan 8.250 nan 0.000 0.448 15 N N 0.720 119.423 118.700 0.005 0.000 2.142 15 N HA -0.060 4.668 4.740 -0.020 0.000 0.186 15 N C 1.917 177.432 175.510 0.008 0.000 1.023 15 N CA 1.494 54.538 53.050 -0.010 0.000 0.852 15 N CB -0.351 38.128 38.487 -0.013 0.000 0.998 15 N HN 0.261 nan 8.380 nan 0.000 0.424 16 S N 1.267 117.023 115.700 0.094 0.000 2.356 16 S HA 0.036 4.494 4.470 -0.020 0.000 0.223 16 S C 2.096 176.845 174.600 0.249 0.000 1.032 16 S CA 0.560 58.912 58.200 0.253 0.000 1.005 16 S CB -0.180 63.255 63.200 0.391 0.000 0.867 16 S HN 0.264 nan 8.310 nan 0.000 0.449 17 I N 1.727 122.415 120.570 0.197 0.000 2.208 17 I HA -0.266 3.891 4.170 -0.020 0.000 0.245 17 I C 2.709 178.859 176.117 0.055 0.000 1.097 17 I CA 1.219 62.634 61.300 0.192 0.000 1.363 17 I CB -0.605 37.459 38.000 0.106 0.000 1.051 17 I HN 0.278 nan 8.210 nan 0.000 0.413 18 A N 0.316 123.125 122.820 -0.018 0.000 1.877 18 A HA -0.265 4.043 4.320 -0.020 0.000 0.216 18 A C 2.329 179.796 177.584 -0.194 0.000 1.186 18 A CA 1.981 53.962 52.037 -0.092 0.000 0.620 18 A CB -0.615 18.334 19.000 -0.085 0.000 0.822 18 A HN 0.492 nan 8.150 nan 0.000 0.443 19 E N -1.831 118.200 120.200 -0.281 0.000 2.072 19 E HA -0.111 4.227 4.350 -0.020 0.000 0.190 19 E C 1.240 177.403 176.600 -0.729 0.000 0.982 19 E CA 1.273 57.323 56.400 -0.584 0.000 0.803 19 E CB -0.074 29.114 29.700 -0.854 0.000 0.755 19 E HN 0.611 nan 8.360 nan 0.000 0.453 20 F N -1.733 118.055 119.950 -0.271 0.000 2.712 20 F HA 0.193 4.714 4.527 -0.011 0.000 0.297 20 F C 1.360 176.794 175.800 -0.611 0.000 1.114 20 F CA 0.102 57.815 58.000 -0.480 0.000 1.305 20 F CB 0.621 39.233 39.000 -0.645 0.000 1.086 20 F HN 0.051 nan 8.300 nan 0.000 0.599 21 H N -0.856 118.202 119.070 -0.020 0.000 2.567 21 H HA 0.375 4.916 4.556 -0.024 0.000 0.267 21 H C -0.326 174.855 175.328 -0.246 0.000 1.148 21 H CA 0.156 56.170 56.048 -0.058 0.000 1.031 21 H CB 0.237 30.058 29.762 0.100 0.000 1.691 21 H HN -0.081 nan 8.280 nan 0.000 0.588 22 T N 1.148 115.441 114.554 -0.435 0.000 2.824 22 T HA 0.456 4.794 4.350 -0.020 0.000 0.282 22 T C -0.727 173.621 174.700 -0.587 0.000 0.993 22 T CA -0.439 61.458 62.100 -0.337 0.000 0.967 22 T CB 1.387 70.152 68.868 -0.171 0.000 0.960 22 T HN 0.048 nan 8.240 nan 0.000 0.441 23 Y N 0.918 121.208 120.300 -0.017 0.000 2.485 23 Y HA 0.411 4.953 4.550 -0.014 0.000 0.345 23 Y C 0.517 176.404 175.900 -0.021 0.000 0.998 23 Y CA -1.346 56.740 58.100 -0.023 0.000 1.059 23 Y CB 1.367 39.807 38.460 -0.034 0.000 1.234 23 Y HN 0.350 nan 8.280 nan 0.000 0.461 24 Q N 2.576 122.453 119.800 0.127 0.000 2.313 24 Q HA 0.165 4.492 4.340 -0.020 0.000 0.266 24 Q C -0.486 175.559 176.000 0.075 0.000 0.989 24 Q CA -0.290 55.556 55.803 0.071 0.000 0.890 24 Q CB 1.020 29.786 28.738 0.047 0.000 1.200 24 Q HN 0.630 nan 8.270 nan 0.000 0.396 25 L N 2.388 123.641 121.223 0.050 0.000 2.869 25 L HA 0.017 4.344 4.340 -0.020 0.000 0.240 25 L C 0.767 177.655 176.870 0.030 0.000 1.448 25 L CA 0.340 55.202 54.840 0.038 0.000 1.158 25 L CB -0.854 41.221 42.059 0.027 0.000 1.497 25 L HN 0.329 nan 8.230 nan 0.000 0.447 26 D N 2.890 123.311 120.400 0.035 0.000 2.425 26 D HA 0.084 4.712 4.640 -0.020 0.000 0.247 26 D C -2.040 174.274 176.300 0.024 0.000 1.147 26 D CA -1.060 52.957 54.000 0.029 0.000 0.879 26 D CB 1.273 42.093 40.800 0.033 0.000 1.179 26 D HN 0.145 nan 8.370 nan 0.000 0.456 27 P HA 0.176 nan 4.420 nan 0.000 0.275 27 P C 0.638 177.952 177.300 0.024 0.000 1.228 27 P CA -0.076 63.037 63.100 0.021 0.000 0.786 27 P CB 1.021 32.733 31.700 0.019 0.000 0.927 28 G N 1.368 110.183 108.800 0.026 0.000 2.212 28 G HA2 -0.210 3.738 3.960 -0.020 0.000 0.266 28 G HA3 -0.210 3.738 3.960 -0.020 0.000 0.266 28 G C 0.200 175.121 174.900 0.035 0.000 0.978 28 G CA 0.276 45.394 45.100 0.030 0.000 0.632 28 G HN 0.671 nan 8.290 nan 0.000 0.537 29 S N -0.480 115.237 115.700 0.029 0.000 2.568 29 S HA 0.780 5.238 4.470 -0.020 0.000 0.302 29 S C 0.205 174.813 174.600 0.013 0.000 1.082 29 S CA -0.048 58.167 58.200 0.024 0.000 1.009 29 S CB 2.429 65.636 63.200 0.011 0.000 1.069 29 S HN 1.517 nan 8.310 nan 0.000 0.500 30 C N 0.609 119.913 119.300 0.006 0.000 3.090 30 C HA 0.989 5.437 4.460 -0.020 0.000 0.305 30 C C -0.396 174.521 174.990 -0.120 0.000 1.292 30 C CA -0.876 58.132 59.018 -0.018 0.000 1.482 30 C CB 0.831 28.599 27.740 0.046 0.000 1.897 30 C HN 0.933 nan 8.230 nan 0.000 0.469 31 S N 0.946 116.504 115.700 -0.237 0.000 2.588 31 S HA 0.886 5.344 4.470 -0.020 0.000 0.275 31 S C -0.966 173.315 174.600 -0.532 0.000 1.130 31 S CA -0.179 57.689 58.200 -0.554 0.000 0.855 31 S CB 1.705 64.510 63.200 -0.657 0.000 1.116 31 S HN 2.172 nan 8.310 nan 0.000 0.472 32 S N 0.435 115.644 115.700 -0.818 0.000 2.533 32 S HA 0.669 5.127 4.470 -0.020 0.000 0.271 32 S C -2.084 172.324 174.600 -0.320 0.000 1.143 32 S CA -0.671 57.231 58.200 -0.497 0.000 0.891 32 S CB 1.316 64.304 63.200 -0.353 0.000 1.105 32 S HN 1.222 nan 8.310 nan 0.000 0.468 33 L N 4.156 125.251 121.223 -0.212 0.000 2.341 33 L HA 0.753 5.081 4.340 -0.020 0.000 0.278 33 L C -1.319 175.378 176.870 -0.288 0.000 1.005 33 L CA 0.086 54.856 54.840 -0.117 0.000 0.818 33 L CB 1.487 43.513 42.059 -0.054 0.000 1.259 33 L HN 0.891 nan 8.230 nan 0.000 0.418 34 H N 2.995 122.074 119.070 0.014 0.000 2.679 34 H HA 0.916 5.460 4.556 -0.019 0.000 0.367 34 H C -0.803 174.531 175.328 0.010 0.000 1.162 34 H CA -0.169 55.900 56.048 0.035 0.000 1.181 34 H CB 2.024 31.839 29.762 0.088 0.000 1.693 34 H HN 0.867 nan 8.280 nan 0.000 0.538 35 A N 1.550 124.447 122.820 0.129 0.000 2.454 35 A HA 0.659 4.967 4.320 -0.020 0.000 0.302 35 A C -1.302 176.340 177.584 0.097 0.000 1.079 35 A CA -0.696 51.390 52.037 0.082 0.000 0.731 35 A CB 1.908 20.926 19.000 0.030 0.000 1.299 35 A HN 0.559 nan 8.150 nan 0.000 0.413 36 Q N 0.740 120.593 119.800 0.089 0.000 2.275 36 Q HA 0.428 4.756 4.340 -0.020 0.000 0.258 36 Q C -0.943 175.094 176.000 0.063 0.000 0.960 36 Q CA -0.247 55.601 55.803 0.075 0.000 0.801 36 Q CB 1.349 30.138 28.738 0.085 0.000 1.302 36 Q HN 0.784 nan 8.270 nan 0.000 0.433 37 R N 3.964 124.475 120.500 0.019 0.000 2.390 37 R HA 0.594 4.922 4.340 -0.020 0.000 0.291 37 R C -0.751 175.497 176.300 -0.086 0.000 1.070 37 R CA -0.084 56.001 56.100 -0.024 0.000 1.014 37 R CB 0.584 30.810 30.300 -0.124 0.000 1.007 37 R HN 0.746 nan 8.270 nan 0.000 0.466 38 I N 3.866 124.382 120.570 -0.090 0.000 2.478 38 I HA 0.158 4.316 4.170 -0.020 0.000 0.287 38 I C -0.775 175.259 176.117 -0.138 0.000 1.042 38 I CA -0.856 60.394 61.300 -0.082 0.000 1.067 38 I CB 2.088 40.108 38.000 0.033 0.000 1.233 38 I HN 0.742 nan 8.210 nan 0.000 0.431 39 H N 5.404 124.546 119.070 0.121 0.000 2.799 39 H HA 0.624 5.168 4.556 -0.020 0.000 0.225 39 H C -0.011 175.389 175.328 0.120 0.000 1.904 39 H CA -0.055 56.072 56.048 0.131 0.000 1.344 39 H CB 0.201 29.997 29.762 0.057 0.000 1.744 39 H HN 0.675 nan 8.280 nan 0.000 0.542 40 A N 1.771 124.699 122.820 0.180 0.000 2.610 40 A HA 0.537 4.844 4.320 -0.020 0.000 0.291 40 A C -2.942 174.718 177.584 0.126 0.000 1.086 40 A CA -1.943 50.176 52.037 0.135 0.000 0.677 40 A CB 1.100 20.157 19.000 0.095 0.000 1.278 40 A HN 0.128 nan 8.150 nan 0.000 0.414 41 P HA 0.243 nan 4.420 nan 0.000 0.271 41 P C -1.980 175.363 177.300 0.072 0.000 1.216 41 P CA -1.151 61.996 63.100 0.079 0.000 0.771 41 P CB 0.418 32.156 31.700 0.064 0.000 0.864 42 P HA -0.212 nan 4.420 nan 0.000 0.219 42 P C 1.126 178.479 177.300 0.088 0.000 1.146 42 P CA 1.585 64.718 63.100 0.054 0.000 0.808 42 P CB -0.043 31.655 31.700 -0.003 0.000 0.779 43 E N 0.191 120.437 120.200 0.077 0.000 2.110 43 E HA -0.162 4.176 4.350 -0.020 0.000 0.193 43 E C 2.138 178.815 176.600 0.128 0.000 0.988 43 E CA 0.801 57.272 56.400 0.119 0.000 0.804 43 E CB -1.414 28.334 29.700 0.081 0.000 0.745 43 E HN 0.234 nan 8.360 nan 0.000 0.458 44 L N 1.447 122.720 121.223 0.083 0.000 2.027 44 L HA -0.112 4.216 4.340 -0.020 0.000 0.206 44 L C 2.427 179.323 176.870 0.044 0.000 1.074 44 L CA 1.194 56.067 54.840 0.055 0.000 0.745 44 L CB -0.402 41.685 42.059 0.047 0.000 0.898 44 L HN -0.075 nan 8.230 nan 0.000 0.433 45 V N -0.756 119.198 119.914 0.065 0.000 2.295 45 V HA -0.337 3.771 4.120 -0.020 0.000 0.246 45 V C 2.232 178.358 176.094 0.053 0.000 1.049 45 V CA 2.297 64.623 62.300 0.043 0.000 1.024 45 V CB -1.148 30.717 31.823 0.069 0.000 0.648 45 V HN 0.747 nan 8.190 nan 0.000 0.447 46 W N 1.549 122.809 121.300 -0.067 0.000 2.338 46 W HA -0.268 4.382 4.660 -0.017 0.000 0.304 46 W C 2.772 179.255 176.519 -0.060 0.000 1.212 46 W CA 2.164 59.465 57.345 -0.074 0.000 1.264 46 W CB -0.227 29.193 29.460 -0.067 0.000 1.142 46 W HN 0.514 nan 8.180 nan 0.000 0.512 47 S N 0.441 116.060 115.700 -0.134 0.000 2.419 47 S HA -0.239 4.218 4.470 -0.020 0.000 0.235 47 S C 1.693 176.146 174.600 -0.245 0.000 1.019 47 S CA 1.590 59.661 58.200 -0.216 0.000 0.982 47 S CB -0.906 62.258 63.200 -0.060 0.000 0.789 47 S HN 0.379 nan 8.310 nan 0.000 0.490 48 I N 0.722 121.163 120.570 -0.216 0.000 2.296 48 I HA -0.022 4.136 4.170 -0.020 0.000 0.242 48 I C 2.426 178.323 176.117 -0.367 0.000 1.087 48 I CA 0.724 61.898 61.300 -0.210 0.000 1.393 48 I CB -0.391 37.507 38.000 -0.170 0.000 1.093 48 I HN 0.191 nan 8.210 nan 0.000 0.421 49 V N 2.038 121.637 119.914 -0.523 0.000 2.626 49 V HA -0.196 3.911 4.120 -0.020 0.000 0.252 49 V C 2.501 178.305 176.094 -0.484 0.000 1.067 49 V CA 1.779 63.700 62.300 -0.632 0.000 1.081 49 V CB -0.853 30.749 31.823 -0.368 0.000 0.686 49 V HN 0.511 nan 8.190 nan 0.000 0.468 50 R N -0.129 119.899 120.500 -0.786 0.000 2.275 50 R HA 0.029 4.356 4.340 -0.020 0.000 0.199 50 R C 0.847 176.987 176.300 -0.267 0.000 0.989 50 R CA 0.139 55.745 56.100 -0.824 0.000 1.016 50 R CB -0.090 29.369 30.300 -1.401 0.000 0.918 50 R HN 0.181 nan 8.270 nan 0.000 0.473 51 R N 1.602 122.011 120.500 -0.153 0.000 2.612 51 R HA 0.022 4.350 4.340 -0.020 0.000 0.273 51 R C 0.070 176.439 176.300 0.115 0.000 1.376 51 R CA -0.335 55.773 56.100 0.013 0.000 1.171 51 R CB -0.225 30.074 30.300 -0.002 0.000 1.151 51 R HN 0.233 nan 8.270 nan 0.000 0.560 52 F N 2.579 122.550 119.950 0.036 0.000 2.293 52 F HA -0.151 4.364 4.527 -0.021 0.000 0.300 52 F C 1.535 177.304 175.800 -0.052 0.000 1.086 52 F CA 1.506 59.526 58.000 0.033 0.000 1.375 52 F CB 0.350 39.419 39.000 0.114 0.000 1.045 52 F HN 0.415 nan 8.300 nan 0.000 0.516 53 D N -0.931 119.427 120.400 -0.069 0.000 2.349 53 D HA -0.060 4.568 4.640 -0.020 0.000 0.224 53 D C 0.220 176.356 176.300 -0.274 0.000 1.029 53 D CA 0.439 54.236 54.000 -0.338 0.000 0.879 53 D CB -0.295 40.228 40.800 -0.462 0.000 0.906 53 D HN 0.180 nan 8.370 nan 0.000 0.528 54 K N 1.181 121.471 120.400 -0.182 0.000 3.084 54 K HA 0.211 4.519 4.320 -0.020 0.000 0.172 54 K C -2.011 174.478 176.600 -0.185 0.000 1.078 54 K CA -1.370 54.822 56.287 -0.159 0.000 0.875 54 K CB 1.987 34.442 32.500 -0.074 0.000 1.064 54 K HN 0.041 nan 8.250 nan 0.000 0.597 55 P HA -0.199 nan 4.420 nan 0.000 0.221 55 P C 1.162 178.087 177.300 -0.625 0.000 1.150 55 P CA 1.058 63.822 63.100 -0.560 0.000 0.800 55 P CB 0.360 31.728 31.700 -0.554 0.000 0.787 56 Q N -0.290 119.284 119.800 -0.376 0.000 2.364 56 Q HA -0.083 4.245 4.340 -0.020 0.000 0.209 56 Q C 1.383 177.231 176.000 -0.253 0.000 0.977 56 Q CA 1.470 57.093 55.803 -0.300 0.000 0.885 56 Q CB -1.888 26.726 28.738 -0.208 0.000 0.941 56 Q HN 0.128 nan 8.270 nan 0.000 0.464 57 T N 1.050 115.492 114.554 -0.188 0.000 2.833 57 T HA -0.132 4.205 4.350 -0.020 0.000 0.269 57 T C 0.902 175.588 174.700 -0.024 0.000 1.054 57 T CA 1.719 63.781 62.100 -0.063 0.000 1.135 57 T CB -0.251 68.644 68.868 0.045 0.000 0.869 57 T HN 0.765 nan 8.240 nan 0.000 0.466 58 Y N -0.932 119.277 120.300 -0.153 0.000 2.563 58 Y HA 0.578 5.115 4.550 -0.020 0.000 0.250 58 Y C 0.095 175.869 175.900 -0.211 0.000 1.126 58 Y CA -1.102 56.901 58.100 -0.161 0.000 1.231 58 Y CB 0.317 38.718 38.460 -0.099 0.000 1.288 58 Y HN -0.148 nan 8.280 nan 0.000 0.537 59 K N 1.442 121.511 120.400 -0.552 0.000 2.203 59 K HA 0.311 4.618 4.320 -0.020 0.000 0.251 59 K C -0.710 175.626 176.600 -0.441 0.000 0.944 59 K CA -0.905 55.111 56.287 -0.451 0.000 0.829 59 K CB 1.366 33.584 32.500 -0.471 0.000 1.125 59 K HN 0.157 nan 8.250 nan 0.000 0.430 60 H N 1.095 119.929 119.070 -0.393 0.000 2.544 60 H HA 0.112 4.655 4.556 -0.021 0.000 0.365 60 H C 0.329 175.358 175.328 -0.500 0.000 1.268 60 H CA 0.405 56.054 56.048 -0.665 0.000 1.400 60 H CB 0.432 29.409 29.762 -1.308 0.000 1.538 60 H HN 0.609 nan 8.280 nan 0.000 0.597 61 F N -2.513 117.466 119.950 0.049 0.000 2.656 61 F HA -0.222 4.293 4.527 -0.021 0.000 0.381 61 F C 0.366 176.132 175.800 -0.057 0.000 0.603 61 F CA 0.067 58.061 58.000 -0.011 0.000 1.335 61 F CB -2.094 36.896 39.000 -0.016 0.000 1.836 61 F HN 0.321 nan 8.300 nan 0.000 0.290 62 I N 1.402 121.984 120.570 0.019 0.000 2.304 62 I HA 0.128 4.285 4.170 -0.020 0.000 0.291 62 I C 1.468 177.554 176.117 -0.052 0.000 1.018 62 I CA -0.230 61.041 61.300 -0.049 0.000 1.260 62 I CB 1.532 39.449 38.000 -0.139 0.000 1.390 62 I HN 0.110 nan 8.210 nan 0.000 0.475 63 K N 4.773 125.151 120.400 -0.037 0.000 2.031 63 K HA -0.021 4.287 4.320 -0.020 0.000 0.205 63 K C 0.479 177.041 176.600 -0.063 0.000 1.049 63 K CA 1.093 57.357 56.287 -0.038 0.000 0.939 63 K CB 0.336 32.821 32.500 -0.025 0.000 0.717 63 K HN 0.771 nan 8.250 nan 0.000 0.438 64 S N -1.779 113.874 115.700 -0.079 0.000 2.611 64 S HA 0.438 4.895 4.470 -0.020 0.000 0.268 64 S C -1.474 173.050 174.600 -0.126 0.000 1.156 64 S CA -1.138 57.004 58.200 -0.097 0.000 0.817 64 S CB 1.706 64.859 63.200 -0.078 0.000 1.122 64 S HN 0.231 nan 8.310 nan 0.000 0.466 65 C N 2.014 121.225 119.300 -0.148 0.000 2.782 65 C HA 0.912 5.360 4.460 -0.020 0.000 0.328 65 C C -0.553 174.328 174.990 -0.181 0.000 1.145 65 C CA 0.445 59.350 59.018 -0.188 0.000 1.358 65 C CB 0.884 28.471 27.740 -0.255 0.000 1.841 65 C HN 1.439 nan 8.230 nan 0.000 0.477 66 S N 4.094 119.689 115.700 -0.176 0.000 2.568 66 S HA 0.917 5.375 4.470 -0.020 0.000 0.293 66 S C -0.634 173.848 174.600 -0.197 0.000 1.089 66 S CA -0.324 57.777 58.200 -0.165 0.000 0.945 66 S CB 1.400 64.538 63.200 -0.104 0.000 1.077 66 S HN 1.900 nan 8.310 nan 0.000 0.485 67 V N -0.809 118.970 119.914 -0.224 0.000 3.141 67 V HA 0.761 4.869 4.120 -0.020 0.000 0.312 67 V C -0.126 175.919 176.094 -0.081 0.000 1.157 67 V CA -1.309 60.850 62.300 -0.235 0.000 1.041 67 V CB 0.956 32.377 31.823 -0.670 0.000 1.071 67 V HN 1.192 nan 8.190 nan 0.000 0.441 68 E N 0.798 121.023 120.200 0.041 0.000 2.461 68 E HA 0.034 4.371 4.350 -0.020 0.000 0.263 68 E C -0.386 176.278 176.600 0.107 0.000 1.143 68 E CA -0.260 56.197 56.400 0.095 0.000 0.994 68 E CB 0.292 30.080 29.700 0.147 0.000 0.973 68 E HN 0.594 nan 8.360 nan 0.000 0.457 69 Q N 1.852 121.701 119.800 0.080 0.000 2.844 69 Q HA 0.128 4.456 4.340 -0.020 0.000 0.235 69 Q C -0.850 175.200 176.000 0.082 0.000 1.336 69 Q CA 0.154 55.998 55.803 0.069 0.000 1.026 69 Q CB -0.084 28.679 28.738 0.041 0.000 1.513 69 Q HN 0.667 nan 8.270 nan 0.000 0.577 70 N N 0.198 118.971 118.700 0.122 0.000 2.462 70 N HA -0.153 4.575 4.740 -0.020 0.000 0.307 70 N C -0.513 175.092 175.510 0.157 0.000 1.652 70 N CA -0.066 53.049 53.050 0.108 0.000 3.278 70 N CB -0.731 37.794 38.487 0.063 0.000 1.523 70 N HN 0.398 nan 8.380 nan 0.000 1.133 71 F N 2.597 122.562 119.950 0.024 0.000 1.850 71 F HA -0.268 4.246 4.527 -0.021 0.000 0.227 71 F C -0.308 175.511 175.800 0.031 0.000 0.932 71 F CA 0.769 58.789 58.000 0.034 0.000 0.640 71 F CB 0.086 39.109 39.000 0.040 0.000 0.814 71 F HN 0.109 nan 8.300 nan 0.000 0.704 72 E N 6.809 126.622 120.200 -0.646 0.000 2.234 72 E HA 0.326 4.663 4.350 -0.020 0.000 0.266 72 E C -0.501 175.537 176.600 -0.936 0.000 0.877 72 E CA -1.039 54.955 56.400 -0.678 0.000 0.758 72 E CB 1.817 31.345 29.700 -0.287 0.000 1.170 72 E HN 0.633 nan 8.360 nan 0.000 0.415 73 M N 4.188 123.247 119.600 -0.901 0.000 2.775 73 M HA 0.171 4.638 4.480 -0.020 0.000 0.313 73 M C -0.756 175.419 176.300 -0.209 0.000 1.429 73 M CA 0.457 55.467 55.300 -0.484 0.000 1.494 73 M CB -0.257 32.239 32.600 -0.172 0.000 1.274 73 M HN 0.284 nan 8.290 nan 0.000 0.491 74 R N 1.970 122.372 120.500 -0.163 0.000 2.807 74 R HA 0.548 4.876 4.340 -0.020 0.000 0.276 74 R C -0.865 175.382 176.300 -0.089 0.000 0.979 74 R CA -1.054 54.986 56.100 -0.099 0.000 0.928 74 R CB 2.169 32.419 30.300 -0.084 0.000 1.191 74 R HN 0.306 nan 8.270 nan 0.000 0.471 75 V N 1.805 121.678 119.914 -0.068 0.000 2.720 75 V HA 0.031 4.139 4.120 -0.020 0.000 0.307 75 V C 1.398 177.464 176.094 -0.046 0.000 1.071 75 V CA 2.272 64.532 62.300 -0.067 0.000 1.199 75 V CB 0.827 32.633 31.823 -0.027 0.000 0.900 75 V HN 1.163 nan 8.190 nan 0.000 0.494 76 G N 2.749 111.520 108.800 -0.048 0.000 2.213 76 G HA2 -0.257 3.691 3.960 -0.020 0.000 0.236 76 G HA3 -0.257 3.691 3.960 -0.020 0.000 0.236 76 G C 0.488 175.401 174.900 0.020 0.000 0.991 76 G CA 0.045 45.144 45.100 -0.002 0.000 0.629 76 G HN 1.405 nan 8.290 nan 0.000 0.517 77 C N 1.562 120.862 119.300 -0.001 0.000 2.705 77 C HA 0.808 5.256 4.460 -0.020 0.000 0.382 77 C C 1.068 176.170 174.990 0.187 0.000 1.322 77 C CA 0.546 59.631 59.018 0.112 0.000 2.290 77 C CB 0.507 28.371 27.740 0.206 0.000 2.650 77 C HN 1.413 nan 8.230 nan 0.000 0.695 78 T N -0.276 114.463 114.554 0.307 0.000 2.916 78 T HA 0.845 5.183 4.350 -0.020 0.000 0.292 78 T C -0.742 174.157 174.700 0.332 0.000 1.064 78 T CA -0.874 61.437 62.100 0.352 0.000 1.011 78 T CB 1.455 70.443 68.868 0.201 0.000 1.152 78 T HN 1.180 nan 8.240 nan 0.000 0.510 79 R N 0.054 120.658 120.500 0.173 0.000 2.771 79 R HA 0.704 5.032 4.340 -0.020 0.000 0.274 79 R C -1.941 174.302 176.300 -0.095 0.000 0.987 79 R CA -0.937 55.101 56.100 -0.104 0.000 0.908 79 R CB 1.463 31.481 30.300 -0.469 0.000 1.213 79 R HN 0.445 nan 8.270 nan 0.000 0.468 80 D N 2.058 122.388 120.400 -0.117 0.000 2.453 80 D HA 0.261 4.889 4.640 -0.020 0.000 0.238 80 D C -0.636 175.592 176.300 -0.119 0.000 1.088 80 D CA -0.401 53.550 54.000 -0.080 0.000 0.854 80 D CB 2.135 42.906 40.800 -0.049 0.000 1.076 80 D HN 0.229 nan 8.370 nan 0.000 0.533 81 V N 3.561 123.400 119.914 -0.125 0.000 2.465 81 V HA 0.302 4.410 4.120 -0.020 0.000 0.279 81 V C 0.294 176.334 176.094 -0.090 0.000 1.045 81 V CA -0.620 61.592 62.300 -0.147 0.000 0.938 81 V CB 1.531 33.236 31.823 -0.197 0.000 0.986 81 V HN 0.346 nan 8.190 nan 0.000 0.467 82 I N 5.552 126.071 120.570 -0.085 0.000 2.354 82 I HA 0.410 4.568 4.170 -0.020 0.000 0.292 82 I C 0.070 176.160 176.117 -0.045 0.000 0.989 82 I CA -0.477 60.791 61.300 -0.053 0.000 1.188 82 I CB 1.518 39.488 38.000 -0.049 0.000 1.342 82 I HN 0.246 nan 8.210 nan 0.000 0.457 83 V N 6.203 126.102 119.914 -0.026 0.000 2.617 83 V HA 0.418 4.526 4.120 -0.020 0.000 0.298 83 V C 0.617 176.717 176.094 0.010 0.000 1.048 83 V CA -0.939 61.360 62.300 -0.003 0.000 0.964 83 V CB 1.844 33.659 31.823 -0.013 0.000 1.004 83 V HN 0.660 nan 8.190 nan 0.000 0.466 84 I N 1.426 122.023 120.570 0.045 0.000 2.836 84 I HA 0.342 4.499 4.170 -0.020 0.000 0.285 84 I C 0.734 176.858 176.117 0.012 0.000 1.174 84 I CA -0.030 61.294 61.300 0.040 0.000 1.405 84 I CB 0.696 38.747 38.000 0.084 0.000 1.385 84 I HN 0.728 nan 8.210 nan 0.000 0.594 85 S N 3.097 118.799 115.700 0.003 0.000 2.576 85 S HA 0.561 5.018 4.470 -0.020 0.000 0.276 85 S C 0.908 175.494 174.600 -0.022 0.000 1.339 85 S CA -0.092 58.100 58.200 -0.014 0.000 1.039 85 S CB 1.073 64.266 63.200 -0.012 0.000 0.902 85 S HN 1.589 nan 8.310 nan 0.000 0.516 86 G N 0.783 109.558 108.800 -0.042 0.000 2.255 86 G HA2 -0.138 3.809 3.960 -0.020 0.000 0.196 86 G HA3 -0.138 3.809 3.960 -0.020 0.000 0.196 86 G C -0.271 174.574 174.900 -0.091 0.000 0.998 86 G CA -0.238 44.829 45.100 -0.055 0.000 0.656 86 G HN 0.638 nan 8.290 nan 0.000 0.490 87 L N 0.194 121.354 121.223 -0.105 0.000 2.335 87 L HA 0.545 4.873 4.340 -0.020 0.000 0.268 87 L C -1.095 175.682 176.870 -0.155 0.000 1.016 87 L CA -2.135 52.617 54.840 -0.147 0.000 0.805 87 L CB 1.364 43.329 42.059 -0.157 0.000 1.311 87 L HN -0.159 nan 8.230 nan 0.000 0.456 88 P HA -0.015 nan 4.420 nan 0.000 0.228 88 P C -0.643 176.593 177.300 -0.106 0.000 1.151 88 P CA 0.594 63.557 63.100 -0.228 0.000 0.770 88 P CB 0.240 31.692 31.700 -0.413 0.000 0.786 89 A N -0.916 121.861 122.820 -0.071 0.000 2.454 89 A HA 0.530 4.838 4.320 -0.020 0.000 0.302 89 A C 0.569 178.148 177.584 -0.008 0.000 1.079 89 A CA -0.540 51.503 52.037 0.010 0.000 0.731 89 A CB 0.987 20.018 19.000 0.052 0.000 1.299 89 A HN -0.235 nan 8.150 nan 0.000 0.413 90 N N -0.341 118.368 118.700 0.016 0.000 2.439 90 N HA 0.112 4.839 4.740 -0.020 0.000 0.176 90 N C 0.262 175.779 175.510 0.011 0.000 1.029 90 N CA 1.698 54.750 53.050 0.004 0.000 0.886 90 N CB 0.561 39.048 38.487 0.001 0.000 1.057 90 N HN 0.929 nan 8.380 nan 0.000 0.437 91 T N -3.328 111.256 114.554 0.049 0.000 2.821 91 T HA 0.617 4.955 4.350 -0.020 0.000 0.306 91 T C -1.029 173.750 174.700 0.132 0.000 1.313 91 T CA -0.780 61.347 62.100 0.046 0.000 1.012 91 T CB 2.324 71.210 68.868 0.031 0.000 1.298 91 T HN -0.132 nan 8.240 nan 0.000 0.502 92 S N 0.059 115.807 115.700 0.081 0.000 2.572 92 S HA 0.649 5.107 4.470 -0.020 0.000 0.274 92 S C -1.142 173.513 174.600 0.091 0.000 1.150 92 S CA -0.540 57.759 58.200 0.165 0.000 0.944 92 S CB 1.645 64.836 63.200 -0.015 0.000 1.071 92 S HN 0.940 nan 8.310 nan 0.000 0.479 93 T N 4.169 118.807 114.554 0.139 0.000 2.771 93 T HA 0.532 4.870 4.350 -0.020 0.000 0.281 93 T C -0.794 174.005 174.700 0.166 0.000 0.982 93 T CA -0.555 61.608 62.100 0.105 0.000 0.978 93 T CB 1.137 70.061 68.868 0.093 0.000 0.930 93 T HN 0.635 nan 8.240 nan 0.000 0.447 94 E N 1.626 121.927 120.200 0.168 0.000 2.266 94 E HA 0.516 4.854 4.350 -0.020 0.000 0.268 94 E C -0.526 176.328 176.600 0.422 0.000 0.879 94 E CA -0.943 55.636 56.400 0.297 0.000 0.762 94 E CB 2.444 32.226 29.700 0.137 0.000 1.199 94 E HN 0.334 nan 8.360 nan 0.000 0.422 95 R N 2.854 123.621 120.500 0.445 0.000 2.534 95 R HA 0.324 4.652 4.340 -0.020 0.000 0.301 95 R C -1.212 175.218 176.300 0.217 0.000 0.961 95 R CA -0.922 55.363 56.100 0.308 0.000 0.871 95 R CB 0.914 31.333 30.300 0.198 0.000 1.170 95 R HN 0.432 nan 8.270 nan 0.000 0.446 96 L N 4.617 125.722 121.223 -0.198 0.000 2.418 96 L HA 0.124 4.452 4.340 -0.020 0.000 0.274 96 L C 0.097 176.906 176.870 -0.101 0.000 1.135 96 L CA 0.801 55.377 54.840 -0.440 0.000 0.870 96 L CB 0.865 42.302 42.059 -1.037 0.000 1.154 96 L HN 0.741 nan 8.230 nan 0.000 0.462 97 D N 4.952 125.368 120.400 0.027 0.000 2.323 97 D HA 0.251 4.879 4.640 -0.020 0.000 0.218 97 D C 0.031 176.355 176.300 0.040 0.000 0.973 97 D CA 1.099 55.131 54.000 0.053 0.000 0.890 97 D CB 0.547 41.403 40.800 0.092 0.000 1.011 97 D HN 0.439 nan 8.370 nan 0.000 0.499 98 I N 0.719 121.319 120.570 0.048 0.000 2.644 98 I HA 0.282 4.440 4.170 -0.020 0.000 0.291 98 I C -1.574 174.588 176.117 0.076 0.000 1.180 98 I CA -0.857 60.478 61.300 0.058 0.000 1.040 98 I CB 3.131 41.171 38.000 0.066 0.000 1.255 98 I HN -0.279 nan 8.210 nan 0.000 0.422 99 L N 5.832 127.103 121.223 0.080 0.000 2.555 99 L HA 0.530 4.858 4.340 -0.020 0.000 0.264 99 L C -1.679 175.281 176.870 0.150 0.000 0.972 99 L CA 0.051 54.983 54.840 0.155 0.000 0.876 99 L CB 1.371 43.492 42.059 0.104 0.000 1.216 99 L HN 0.497 nan 8.230 nan 0.000 0.415 100 D N 2.757 123.250 120.400 0.156 0.000 2.440 100 D HA 0.266 4.894 4.640 -0.020 0.000 0.252 100 D C 0.114 176.383 176.300 -0.052 0.000 1.180 100 D CA -0.172 53.844 54.000 0.026 0.000 0.894 100 D CB 1.298 42.065 40.800 -0.055 0.000 1.111 100 D HN 0.504 nan 8.370 nan 0.000 0.544 101 D N 2.050 122.490 120.400 0.067 0.000 2.269 101 D HA -0.100 4.528 4.640 -0.020 0.000 0.208 101 D C 1.256 177.434 176.300 -0.203 0.000 0.963 101 D CA 0.695 54.728 54.000 0.055 0.000 0.864 101 D CB 0.645 41.575 40.800 0.218 0.000 0.936 101 D HN 0.536 nan 8.370 nan 0.000 0.505 102 E N 0.428 120.527 120.200 -0.167 0.000 2.122 102 E HA -0.001 4.337 4.350 -0.020 0.000 0.190 102 E C 1.757 178.201 176.600 -0.260 0.000 0.977 102 E CA 0.465 56.762 56.400 -0.172 0.000 0.820 102 E CB -0.057 29.585 29.700 -0.097 0.000 0.770 102 E HN 0.327 nan 8.360 nan 0.000 0.462 103 R N 0.324 120.640 120.500 -0.307 0.000 2.334 103 R HA 0.254 4.581 4.340 -0.020 0.000 0.212 103 R C -0.085 175.875 176.300 -0.568 0.000 0.897 103 R CA -0.217 55.687 56.100 -0.327 0.000 1.056 103 R CB 0.418 30.606 30.300 -0.187 0.000 1.046 103 R HN -0.017 nan 8.270 nan 0.000 0.513 104 R N 0.575 120.510 120.500 -0.942 0.000 3.152 104 R HA -0.117 4.210 4.340 -0.020 0.000 0.252 104 R C -1.301 174.363 176.300 -1.059 0.000 0.930 104 R CA 0.264 55.342 56.100 -1.702 0.000 0.642 104 R CB -1.836 27.726 30.300 -1.230 0.000 1.205 104 R HN -0.024 nan 8.270 nan 0.000 0.452 105 V N 0.053 119.547 119.914 -0.700 0.000 2.577 105 V HA 0.589 4.696 4.120 -0.020 0.000 0.303 105 V C 0.263 176.400 176.094 0.072 0.000 1.042 105 V CA -0.502 61.590 62.300 -0.347 0.000 0.872 105 V CB 2.222 33.669 31.823 -0.627 0.000 0.998 105 V HN 0.375 nan 8.190 nan 0.000 0.423 106 T N 2.452 117.131 114.554 0.210 0.000 2.883 106 T HA 0.915 5.252 4.350 -0.020 0.000 0.296 106 T C -0.395 174.427 174.700 0.204 0.000 1.117 106 T CA 0.126 62.382 62.100 0.260 0.000 1.006 106 T CB 2.025 71.088 68.868 0.324 0.000 1.191 106 T HN 1.248 nan 8.240 nan 0.000 0.508 107 G N 1.337 110.275 108.800 0.230 0.000 2.632 107 G HA2 0.653 4.600 3.960 -0.020 0.000 0.292 107 G HA3 0.653 4.600 3.960 -0.020 0.000 0.292 107 G C -1.808 173.291 174.900 0.332 0.000 1.465 107 G CA -0.624 44.615 45.100 0.232 0.000 0.824 107 G HN 0.922 nan 8.290 nan 0.000 0.509 108 F N -1.018 119.067 119.950 0.225 0.000 2.662 108 F HA 0.896 5.412 4.527 -0.019 0.000 0.312 108 F C -0.632 175.319 175.800 0.251 0.000 1.113 108 F CA -1.317 56.836 58.000 0.254 0.000 0.951 108 F CB 1.701 40.956 39.000 0.425 0.000 1.344 108 F HN 0.498 nan 8.300 nan 0.000 0.462 109 S N 1.553 117.507 115.700 0.422 0.000 2.536 109 S HA 0.636 5.093 4.470 -0.020 0.000 0.287 109 S C -0.790 174.090 174.600 0.467 0.000 1.101 109 S CA -0.710 57.669 58.200 0.298 0.000 0.950 109 S CB 1.566 64.887 63.200 0.202 0.000 1.056 109 S HN 0.599 nan 8.310 nan 0.000 0.481 110 I N 3.798 124.639 120.570 0.453 0.000 2.416 110 I HA 0.249 4.407 4.170 -0.020 0.000 0.288 110 I C 0.903 177.192 176.117 0.286 0.000 1.051 110 I CA -0.014 61.534 61.300 0.414 0.000 1.375 110 I CB 0.658 38.922 38.000 0.441 0.000 1.407 110 I HN 0.727 nan 8.210 nan 0.000 0.516 111 I N 2.212 122.921 120.570 0.232 0.000 4.154 111 I HA 0.599 4.757 4.170 -0.020 0.000 0.334 111 I C 0.620 176.797 176.117 0.099 0.000 1.371 111 I CA -0.170 61.222 61.300 0.154 0.000 1.110 111 I CB 0.604 38.691 38.000 0.145 0.000 1.085 111 I HN 0.585 nan 8.210 nan 0.000 0.398 112 G N -0.095 108.762 108.800 0.095 0.000 2.430 112 G HA2 0.556 4.503 3.960 -0.020 0.000 0.300 112 G HA3 0.556 4.503 3.960 -0.020 0.000 0.300 112 G C -0.680 174.222 174.900 0.003 0.000 1.330 112 G CA -0.182 44.930 45.100 0.020 0.000 0.813 112 G HN 0.747 nan 8.290 nan 0.000 0.487 113 G N -1.234 107.535 108.800 -0.052 0.000 2.459 113 G HA2 0.329 4.277 3.960 -0.020 0.000 0.685 113 G HA3 0.329 4.277 3.960 -0.020 0.000 0.685 113 G C -0.604 174.215 174.900 -0.135 0.000 1.303 113 G CA 0.054 45.143 45.100 -0.018 0.000 0.907 113 G HN 0.813 nan 8.290 nan 0.000 0.632 114 E N 1.412 121.598 120.200 -0.023 0.000 1.893 114 E HA 0.338 4.676 4.350 -0.020 0.000 0.269 114 E C 0.534 177.148 176.600 0.024 0.000 1.129 114 E CA -0.132 56.243 56.400 -0.042 0.000 0.904 114 E CB -0.305 29.389 29.700 -0.011 0.000 1.077 114 E HN 0.768 nan 8.360 nan 0.000 0.407 115 H N 1.492 120.540 119.070 -0.036 0.000 2.917 115 H HA 0.390 4.933 4.556 -0.021 0.000 0.269 115 H C -0.358 174.938 175.328 -0.054 0.000 1.488 115 H CA -0.864 55.149 56.048 -0.058 0.000 1.173 115 H CB 0.601 30.328 29.762 -0.059 0.000 1.868 115 H HN 0.165 nan 8.280 nan 0.000 0.600 116 R N 0.464 121.057 120.500 0.155 0.000 2.577 116 R HA 0.340 4.668 4.340 -0.020 0.000 0.344 116 R C 0.014 176.388 176.300 0.123 0.000 1.037 116 R CA -0.194 55.938 56.100 0.052 0.000 1.102 116 R CB 0.052 30.326 30.300 -0.044 0.000 1.313 116 R HN 0.416 nan 8.270 nan 0.000 0.561 117 L N 2.283 123.692 121.223 0.309 0.000 2.719 117 L HA 0.192 4.520 4.340 -0.020 0.000 0.236 117 L C 0.485 177.510 176.870 0.259 0.000 1.221 117 L CA -0.441 54.551 54.840 0.253 0.000 1.048 117 L CB 0.851 42.996 42.059 0.144 0.000 1.364 117 L HN -0.015 nan 8.230 nan 0.000 0.447 118 T N -1.986 112.668 114.554 0.166 0.000 2.888 118 T HA 0.065 4.403 4.350 -0.020 0.000 0.301 118 T C 1.053 175.848 174.700 0.157 0.000 1.001 118 T CA -0.116 62.061 62.100 0.129 0.000 1.147 118 T CB 0.435 69.344 68.868 0.069 0.000 0.931 118 T HN 0.586 nan 8.240 nan 0.000 0.541 119 N N 0.612 119.405 118.700 0.155 0.000 2.741 119 N HA -0.209 4.519 4.740 -0.020 0.000 0.251 119 N C -0.560 175.051 175.510 0.168 0.000 1.112 119 N CA 0.716 53.852 53.050 0.142 0.000 0.750 119 N CB -2.115 36.428 38.487 0.093 0.000 1.119 119 N HN 0.893 nan 8.380 nan 0.000 0.561 120 Y N 1.561 121.920 120.300 0.098 0.000 2.620 120 Y HA 0.154 4.693 4.550 -0.018 0.000 0.330 120 Y C 0.683 176.600 175.900 0.028 0.000 1.186 120 Y CA 0.598 58.741 58.100 0.071 0.000 1.467 120 Y CB 0.484 38.989 38.460 0.075 0.000 1.262 120 Y HN 0.041 nan 8.280 nan 0.000 0.550 121 K N 4.508 124.662 120.400 -0.409 0.000 2.513 121 K HA 0.486 4.793 4.320 -0.020 0.000 0.251 121 K C -1.637 174.670 176.600 -0.489 0.000 0.939 121 K CA -0.646 55.459 56.287 -0.303 0.000 0.793 121 K CB 1.590 34.036 32.500 -0.090 0.000 1.241 121 K HN 0.587 nan 8.250 nan 0.000 0.431 122 S N 2.755 118.164 115.700 -0.485 0.000 2.526 122 S HA 0.690 5.148 4.470 -0.020 0.000 0.293 122 S C -1.421 173.145 174.600 -0.056 0.000 1.092 122 S CA -0.560 57.461 58.200 -0.299 0.000 0.980 122 S CB 1.487 64.425 63.200 -0.437 0.000 1.048 122 S HN 0.319 nan 8.310 nan 0.000 0.483 123 V N 3.329 123.327 119.914 0.140 0.000 2.656 123 V HA 0.634 4.742 4.120 -0.020 0.000 0.307 123 V C -0.417 175.863 176.094 0.311 0.000 1.051 123 V CA -0.611 61.799 62.300 0.185 0.000 0.893 123 V CB 2.193 34.091 31.823 0.125 0.000 0.999 123 V HN 0.945 nan 8.190 nan 0.000 0.426 124 T N 2.760 117.471 114.554 0.262 0.000 2.848 124 T HA 0.696 5.033 4.350 -0.020 0.000 0.285 124 T C -0.250 174.565 174.700 0.192 0.000 0.995 124 T CA -0.544 61.729 62.100 0.288 0.000 0.970 124 T CB 1.697 70.728 68.868 0.270 0.000 0.976 124 T HN 0.941 nan 8.240 nan 0.000 0.441 125 T N -0.432 114.256 114.554 0.222 0.000 2.893 125 T HA 0.781 5.119 4.350 -0.020 0.000 0.291 125 T C -0.719 173.941 174.700 -0.068 0.000 1.028 125 T CA -0.755 61.343 62.100 -0.003 0.000 0.995 125 T CB 1.369 70.268 68.868 0.052 0.000 1.051 125 T HN 0.312 nan 8.240 nan 0.000 0.470 126 V N 3.331 123.038 119.914 -0.345 0.000 2.555 126 V HA 0.537 4.645 4.120 -0.020 0.000 0.302 126 V C -0.580 175.178 176.094 -0.559 0.000 1.038 126 V CA -0.760 61.407 62.300 -0.222 0.000 0.887 126 V CB 1.420 33.233 31.823 -0.016 0.000 0.991 126 V HN 0.951 nan 8.190 nan 0.000 0.434 127 H N 3.499 122.577 119.070 0.013 0.000 2.679 127 H HA 0.462 5.006 4.556 -0.020 0.000 0.360 127 H C -0.545 174.725 175.328 -0.097 0.000 1.105 127 H CA -0.758 55.252 56.048 -0.062 0.000 1.196 127 H CB 2.441 32.205 29.762 0.002 0.000 1.636 127 H HN 0.533 nan 8.280 nan 0.000 0.531 128 R N 2.555 122.961 120.500 -0.157 0.000 2.308 128 R HA 0.356 4.684 4.340 -0.020 0.000 0.305 128 R C -1.323 174.664 176.300 -0.520 0.000 1.053 128 R CA -0.256 55.703 56.100 -0.234 0.000 0.957 128 R CB 0.452 30.626 30.300 -0.209 0.000 1.022 128 R HN 0.313 nan 8.270 nan 0.000 0.461 129 F N 1.653 121.257 119.950 -0.577 0.000 2.563 129 F HA 0.385 4.898 4.527 -0.024 0.000 0.316 129 F C -0.325 174.925 175.800 -0.916 0.000 1.076 129 F CA -0.583 56.865 58.000 -0.919 0.000 0.921 129 F CB 2.500 40.485 39.000 -1.691 0.000 1.209 129 F HN 0.459 nan 8.300 nan 0.000 0.462 130 E N 2.582 122.521 120.200 -0.434 0.000 2.290 130 E HA 0.419 4.756 4.350 -0.020 0.000 0.274 130 E C -1.317 175.308 176.600 0.042 0.000 0.889 130 E CA -1.111 55.189 56.400 -0.165 0.000 0.760 130 E CB 2.276 31.931 29.700 -0.076 0.000 1.206 130 E HN 0.203 nan 8.360 nan 0.000 0.419 131 K N 2.892 123.468 120.400 0.294 0.000 2.565 131 K HA 0.269 4.577 4.320 -0.020 0.000 0.249 131 K C -0.323 176.420 176.600 0.238 0.000 0.958 131 K CA -0.282 56.193 56.287 0.312 0.000 0.806 131 K CB 1.792 34.569 32.500 0.461 0.000 1.194 131 K HN 0.745 nan 8.250 nan 0.000 0.434 132 E N 0.871 121.159 120.200 0.146 0.000 3.132 132 E HA -0.302 4.036 4.350 -0.020 0.000 0.362 132 E C 0.130 176.791 176.600 0.102 0.000 1.473 132 E CA 1.542 58.005 56.400 0.106 0.000 1.471 132 E CB -0.740 29.018 29.700 0.098 0.000 1.727 132 E HN 0.590 nan 8.360 nan 0.000 0.509 133 N N 1.246 120.006 118.700 0.101 0.000 2.251 133 N HA 0.121 4.849 4.740 -0.020 0.000 0.217 133 N C -0.604 174.976 175.510 0.117 0.000 1.124 133 N CA 0.296 53.398 53.050 0.088 0.000 0.843 133 N CB 0.415 38.940 38.487 0.064 0.000 1.024 133 N HN 0.092 nan 8.380 nan 0.000 0.501 134 R N 0.588 121.195 120.500 0.178 0.000 2.494 134 R HA 0.498 4.826 4.340 -0.020 0.000 0.305 134 R C -0.307 176.191 176.300 0.330 0.000 0.959 134 R CA -0.548 55.703 56.100 0.251 0.000 0.864 134 R CB 1.821 32.287 30.300 0.277 0.000 1.159 134 R HN 0.014 nan 8.270 nan 0.000 0.446 135 I N 3.101 123.840 120.570 0.282 0.000 2.437 135 I HA 0.501 4.659 4.170 -0.020 0.000 0.298 135 I C -0.319 176.050 176.117 0.420 0.000 0.984 135 I CA -0.631 60.797 61.300 0.214 0.000 1.214 135 I CB 1.080 39.149 38.000 0.115 0.000 1.365 135 I HN 0.607 nan 8.210 nan 0.000 0.469 136 W N 3.323 124.713 121.300 0.151 0.000 3.003 136 W HA 0.743 5.391 4.660 -0.021 0.000 0.362 136 W C -1.787 174.817 176.519 0.141 0.000 1.213 136 W CA -0.732 56.680 57.345 0.111 0.000 1.157 136 W CB 0.774 30.270 29.460 0.059 0.000 1.493 136 W HN 0.186 nan 8.180 nan 0.000 0.589 137 T N 1.754 116.461 114.554 0.257 0.000 2.863 137 T HA 0.590 4.928 4.350 -0.020 0.000 0.285 137 T C -1.218 173.653 174.700 0.285 0.000 1.009 137 T CA -0.561 61.652 62.100 0.188 0.000 0.989 137 T CB 1.705 70.657 68.868 0.139 0.000 1.004 137 T HN 0.403 nan 8.240 nan 0.000 0.455 138 V N 3.238 123.354 119.914 0.336 0.000 2.448 138 V HA 0.486 4.594 4.120 -0.020 0.000 0.295 138 V C -0.239 176.042 176.094 0.311 0.000 1.025 138 V CA -0.729 61.750 62.300 0.298 0.000 0.859 138 V CB 1.817 33.819 31.823 0.298 0.000 0.988 138 V HN 0.706 nan 8.190 nan 0.000 0.431 139 V N 6.403 126.448 119.914 0.218 0.000 2.427 139 V HA 0.491 4.599 4.120 -0.020 0.000 0.286 139 V C -0.170 176.038 176.094 0.189 0.000 1.034 139 V CA -0.508 61.922 62.300 0.216 0.000 0.893 139 V CB 1.671 33.580 31.823 0.144 0.000 0.982 139 V HN 0.612 nan 8.190 nan 0.000 0.452 140 L N 4.455 125.801 121.223 0.205 0.000 2.322 140 L HA 0.652 4.979 4.340 -0.020 0.000 0.281 140 L C -0.194 176.690 176.870 0.023 0.000 1.014 140 L CA -0.253 54.597 54.840 0.017 0.000 0.815 140 L CB 1.828 43.790 42.059 -0.162 0.000 1.247 140 L HN 0.691 nan 8.230 nan 0.000 0.421 141 E N 2.379 122.605 120.200 0.044 0.000 2.256 141 E HA 0.529 4.867 4.350 -0.020 0.000 0.268 141 E C -1.272 175.456 176.600 0.215 0.000 0.877 141 E CA -0.436 56.080 56.400 0.194 0.000 0.757 141 E CB 1.957 31.810 29.700 0.256 0.000 1.183 141 E HN 0.621 nan 8.360 nan 0.000 0.418 142 S N 2.755 118.652 115.700 0.329 0.000 2.599 142 S HA 0.739 5.196 4.470 -0.020 0.000 0.294 142 S C -1.048 173.689 174.600 0.228 0.000 1.094 142 S CA -0.746 57.635 58.200 0.301 0.000 0.931 142 S CB 1.059 64.562 63.200 0.505 0.000 1.093 142 S HN 0.551 nan 8.310 nan 0.000 0.488 143 Y N -1.363 118.907 120.300 -0.051 0.000 2.615 143 Y HA 0.859 5.398 4.550 -0.017 0.000 0.341 143 Y C -1.313 174.221 175.900 -0.610 0.000 1.089 143 Y CA -1.496 56.377 58.100 -0.378 0.000 1.049 143 Y CB 1.007 39.136 38.460 -0.551 0.000 1.296 143 Y HN 0.742 nan 8.280 nan 0.000 0.470 144 V N 2.845 122.460 119.914 -0.498 0.000 2.789 144 V HA 0.912 5.019 4.120 -0.020 0.000 0.311 144 V C -1.723 174.295 176.094 -0.127 0.000 1.073 144 V CA -0.632 61.403 62.300 -0.441 0.000 0.921 144 V CB 1.742 33.207 31.823 -0.597 0.000 1.009 144 V HN 1.044 nan 8.190 nan 0.000 0.426 145 V N 4.089 124.023 119.914 0.033 0.000 3.178 145 V HA 0.591 4.699 4.120 -0.020 0.000 0.302 145 V C -1.565 174.595 176.094 0.111 0.000 1.262 145 V CA -0.655 61.725 62.300 0.133 0.000 1.030 145 V CB 2.676 34.689 31.823 0.317 0.000 1.074 145 V HN 1.019 nan 8.190 nan 0.000 0.438 146 D N 4.381 124.849 120.400 0.113 0.000 2.264 146 D HA 0.480 5.108 4.640 -0.020 0.000 0.250 146 D C 0.043 176.398 176.300 0.091 0.000 1.113 146 D CA 0.184 54.235 54.000 0.085 0.000 0.871 146 D CB 1.321 42.164 40.800 0.073 0.000 1.167 146 D HN 0.504 nan 8.370 nan 0.000 0.447 147 M N 2.804 122.448 119.600 0.073 0.000 2.250 147 M HA 0.220 4.687 4.480 -0.020 0.000 0.344 147 M C -1.307 175.023 176.300 0.050 0.000 1.150 147 M CA -1.452 53.888 55.300 0.068 0.000 1.147 147 M CB 0.691 33.327 32.600 0.060 0.000 1.498 147 M HN 0.127 nan 8.290 nan 0.000 0.461 148 P HA -0.056 nan 4.420 nan 0.000 0.212 148 P C -0.116 177.199 177.300 0.024 0.000 1.180 148 P CA 1.460 64.576 63.100 0.027 0.000 0.906 148 P CB 0.292 32.003 31.700 0.018 0.000 0.782 149 E N -2.474 117.740 120.200 0.025 0.000 2.458 149 E HA 0.427 4.765 4.350 -0.020 0.000 0.250 149 E C 1.307 177.922 176.600 0.026 0.000 0.883 149 E CA -0.406 56.007 56.400 0.022 0.000 0.868 149 E CB -0.433 29.277 29.700 0.016 0.000 1.593 149 E HN -0.060 nan 8.360 nan 0.000 0.410 150 G N 0.259 109.073 108.800 0.023 0.000 2.494 150 G HA2 -0.168 3.779 3.960 -0.020 0.000 0.216 150 G HA3 -0.168 3.779 3.960 -0.020 0.000 0.216 150 G C 0.927 175.842 174.900 0.025 0.000 1.140 150 G CA 0.899 46.013 45.100 0.024 0.000 0.801 150 G HN 0.445 nan 8.290 nan 0.000 0.536 151 N N 0.970 119.683 118.700 0.022 0.000 2.368 151 N HA -0.053 4.674 4.740 -0.020 0.000 0.176 151 N C 1.805 177.330 175.510 0.025 0.000 1.021 151 N CA 1.313 54.376 53.050 0.022 0.000 0.888 151 N CB -0.439 38.058 38.487 0.016 0.000 0.995 151 N HN 0.241 nan 8.380 nan 0.000 0.437 152 S N -0.557 115.158 115.700 0.025 0.000 2.605 152 S HA 0.050 4.508 4.470 -0.020 0.000 0.217 152 S C 1.417 176.042 174.600 0.042 0.000 0.958 152 S CA 0.024 58.240 58.200 0.028 0.000 0.919 152 S CB -0.266 62.945 63.200 0.018 0.000 0.780 152 S HN 0.529 nan 8.310 nan 0.000 0.507 153 E N 2.164 122.392 120.200 0.047 0.000 2.072 153 E HA -0.153 4.185 4.350 -0.020 0.000 0.190 153 E C 1.190 177.837 176.600 0.078 0.000 0.982 153 E CA 1.403 57.841 56.400 0.063 0.000 0.803 153 E CB -0.552 29.180 29.700 0.053 0.000 0.755 153 E HN 0.311 nan 8.360 nan 0.000 0.453 154 D N 0.746 121.185 120.400 0.065 0.000 2.178 154 D HA -0.131 4.497 4.640 -0.020 0.000 0.201 154 D C 1.098 177.451 176.300 0.089 0.000 0.980 154 D CA 1.280 55.324 54.000 0.073 0.000 0.842 154 D CB -0.147 40.686 40.800 0.055 0.000 0.948 154 D HN 0.294 nan 8.370 nan 0.000 0.472 155 D N -0.259 120.188 120.400 0.079 0.000 2.137 155 D HA -0.101 4.526 4.640 -0.020 0.000 0.202 155 D C 2.300 178.677 176.300 0.129 0.000 0.970 155 D CA 1.611 55.662 54.000 0.086 0.000 0.837 155 D CB -0.611 40.218 40.800 0.048 0.000 0.981 155 D HN 0.286 nan 8.370 nan 0.000 0.475 156 T N -0.683 113.944 114.554 0.121 0.000 2.684 156 T HA -0.186 4.152 4.350 -0.020 0.000 0.267 156 T C 2.085 176.922 174.700 0.229 0.000 1.036 156 T CA 1.045 63.245 62.100 0.167 0.000 1.148 156 T CB -0.246 68.707 68.868 0.141 0.000 0.863 156 T HN 0.013 nan 8.240 nan 0.000 0.436 157 R N 0.073 120.703 120.500 0.216 0.000 2.081 157 R HA 0.110 4.437 4.340 -0.020 0.000 0.235 157 R C 2.704 179.147 176.300 0.238 0.000 1.131 157 R CA 1.508 57.771 56.100 0.273 0.000 0.960 157 R CB -0.388 30.037 30.300 0.208 0.000 0.856 157 R HN 0.459 nan 8.270 nan 0.000 0.436 158 M N -0.476 119.234 119.600 0.183 0.000 2.117 158 M HA -0.200 4.267 4.480 -0.020 0.000 0.262 158 M C 1.852 178.240 176.300 0.147 0.000 1.065 158 M CA 1.653 57.044 55.300 0.152 0.000 1.114 158 M CB -0.168 32.507 32.600 0.125 0.000 1.361 158 M HN 0.166 nan 8.290 nan 0.000 0.408 159 F N 0.627 120.596 119.950 0.031 0.000 2.060 159 F HA -0.108 4.407 4.527 -0.020 0.000 0.295 159 F C 2.244 178.026 175.800 -0.030 0.000 1.120 159 F CA 1.834 59.823 58.000 -0.017 0.000 1.205 159 F CB -0.820 38.151 39.000 -0.048 0.000 0.986 159 F HN 0.136 nan 8.300 nan 0.000 0.470 160 A N 0.038 122.793 122.820 -0.109 0.000 1.940 160 A HA -0.211 4.097 4.320 -0.020 0.000 0.219 160 A C 1.935 179.399 177.584 -0.201 0.000 1.176 160 A CA 2.054 53.901 52.037 -0.317 0.000 0.631 160 A CB -1.144 17.644 19.000 -0.352 0.000 0.814 160 A HN 0.493 nan 8.150 nan 0.000 0.446 161 D N -0.589 119.850 120.400 0.064 0.000 2.149 161 D HA -0.093 4.535 4.640 -0.020 0.000 0.198 161 D C 2.034 178.292 176.300 -0.071 0.000 0.990 161 D CA 1.819 55.909 54.000 0.150 0.000 0.839 161 D CB -0.528 40.459 40.800 0.312 0.000 0.948 161 D HN 0.434 nan 8.370 nan 0.000 0.460 162 T N 0.026 114.517 114.554 -0.105 0.000 2.737 162 T HA -0.077 4.261 4.350 -0.020 0.000 0.265 162 T C 2.237 176.846 174.700 -0.153 0.000 1.038 162 T CA 0.760 62.793 62.100 -0.111 0.000 1.144 162 T CB -0.323 68.482 68.868 -0.105 0.000 0.866 162 T HN -0.027 nan 8.240 nan 0.000 0.434 163 V N 1.238 120.982 119.914 -0.284 0.000 2.307 163 V HA -0.132 3.976 4.120 -0.020 0.000 0.245 163 V C 2.685 178.724 176.094 -0.092 0.000 1.045 163 V CA 1.243 63.443 62.300 -0.167 0.000 1.024 163 V CB -0.694 30.914 31.823 -0.358 0.000 0.651 163 V HN 0.295 nan 8.190 nan 0.000 0.449 164 V N 0.031 119.849 119.914 -0.160 0.000 2.295 164 V HA -0.328 3.780 4.120 -0.020 0.000 0.246 164 V C 2.430 178.433 176.094 -0.152 0.000 1.049 164 V CA 2.500 64.728 62.300 -0.119 0.000 1.024 164 V CB -0.708 31.034 31.823 -0.136 0.000 0.648 164 V HN 0.561 nan 8.190 nan 0.000 0.447 165 K N -0.181 120.055 120.400 -0.273 0.000 2.044 165 K HA -0.211 4.096 4.320 -0.020 0.000 0.210 165 K C 2.138 178.735 176.600 -0.006 0.000 1.049 165 K CA 1.802 58.015 56.287 -0.123 0.000 0.927 165 K CB -0.283 32.177 32.500 -0.066 0.000 0.713 165 K HN 0.382 nan 8.250 nan 0.000 0.443 166 L N 0.921 122.148 121.223 0.007 0.000 2.046 166 L HA -0.209 4.119 4.340 -0.020 0.000 0.208 166 L C 2.099 179.071 176.870 0.170 0.000 1.077 166 L CA 1.083 55.965 54.840 0.070 0.000 0.747 166 L CB -0.467 41.597 42.059 0.009 0.000 0.896 166 L HN 0.270 nan 8.230 nan 0.000 0.432 167 N N -0.140 118.634 118.700 0.123 0.000 2.244 167 N HA -0.096 4.632 4.740 -0.020 0.000 0.183 167 N C 1.905 177.480 175.510 0.109 0.000 1.016 167 N CA 1.037 54.142 53.050 0.091 0.000 0.866 167 N CB -0.182 38.353 38.487 0.080 0.000 0.980 167 N HN 0.281 nan 8.380 nan 0.000 0.430 168 L N 0.404 121.688 121.223 0.101 0.000 2.141 168 L HA -0.128 4.199 4.340 -0.020 0.000 0.209 168 L C 2.366 179.284 176.870 0.080 0.000 1.094 168 L CA 0.872 55.773 54.840 0.101 0.000 0.763 168 L CB -0.206 41.911 42.059 0.096 0.000 0.908 168 L HN 0.110 nan 8.230 nan 0.000 0.437 169 Q N 0.784 120.630 119.800 0.077 0.000 2.123 169 Q HA -0.214 4.114 4.340 -0.020 0.000 0.199 169 Q C 2.068 178.103 176.000 0.059 0.000 0.966 169 Q CA 1.623 57.468 55.803 0.070 0.000 0.845 169 Q CB -0.060 28.721 28.738 0.073 0.000 0.907 169 Q HN 0.294 nan 8.270 nan 0.000 0.439 170 K N -0.633 119.792 120.400 0.041 0.000 2.057 170 K HA -0.136 4.171 4.320 -0.020 0.000 0.206 170 K C 1.908 178.502 176.600 -0.010 0.000 1.050 170 K CA 1.083 57.338 56.287 -0.053 0.000 0.935 170 K CB -0.282 32.010 32.500 -0.345 0.000 0.715 170 K HN 0.276 nan 8.250 nan 0.000 0.439 171 L N 1.424 122.675 121.223 0.047 0.000 1.990 171 L HA -0.206 4.122 4.340 -0.020 0.000 0.213 171 L C 2.252 179.140 176.870 0.031 0.000 1.072 171 L CA 2.330 57.204 54.840 0.057 0.000 0.755 171 L CB -1.017 41.076 42.059 0.055 0.000 0.889 171 L HN 0.279 nan 8.230 nan 0.000 0.432 172 A N -1.710 121.134 122.820 0.039 0.000 1.865 172 A HA -0.250 4.058 4.320 -0.020 0.000 0.217 172 A C 2.255 179.862 177.584 0.039 0.000 1.191 172 A CA 2.635 54.696 52.037 0.040 0.000 0.623 172 A CB -1.346 17.680 19.000 0.044 0.000 0.826 172 A HN 0.557 nan 8.150 nan 0.000 0.444 173 T N -0.423 114.150 114.554 0.033 0.000 2.684 173 T HA -0.126 4.212 4.350 -0.020 0.000 0.267 173 T C 1.868 176.579 174.700 0.018 0.000 1.036 173 T CA 1.613 63.729 62.100 0.026 0.000 1.148 173 T CB -0.520 68.359 68.868 0.019 0.000 0.863 173 T HN 0.146 nan 8.240 nan 0.000 0.436 174 V N 1.566 121.485 119.914 0.009 0.000 2.307 174 V HA -0.136 3.972 4.120 -0.020 0.000 0.245 174 V C 2.900 179.002 176.094 0.014 0.000 1.045 174 V CA 1.680 63.983 62.300 0.005 0.000 1.024 174 V CB -1.186 30.638 31.823 0.002 0.000 0.651 174 V HN 0.542 nan 8.190 nan 0.000 0.449 175 A N -0.335 122.496 122.820 0.019 0.000 1.877 175 A HA -0.243 4.065 4.320 -0.020 0.000 0.216 175 A C 2.142 179.750 177.584 0.040 0.000 1.186 175 A CA 1.885 53.937 52.037 0.025 0.000 0.620 175 A CB -0.516 18.500 19.000 0.027 0.000 0.822 175 A HN 0.617 nan 8.150 nan 0.000 0.443 176 E N -0.216 120.014 120.200 0.049 0.000 2.085 176 E HA -0.150 4.188 4.350 -0.020 0.000 0.194 176 E C 2.258 178.885 176.600 0.044 0.000 0.994 176 E CA 1.097 57.533 56.400 0.061 0.000 0.801 176 E CB -0.299 29.446 29.700 0.075 0.000 0.743 176 E HN 0.627 nan 8.360 nan 0.000 0.453 177 A N 0.697 123.536 122.820 0.031 0.000 1.930 177 A HA -0.143 4.164 4.320 -0.020 0.000 0.217 177 A C 2.101 179.697 177.584 0.020 0.000 1.175 177 A CA 1.183 53.233 52.037 0.022 0.000 0.627 177 A CB -0.343 18.665 19.000 0.013 0.000 0.815 177 A HN 0.143 nan 8.150 nan 0.000 0.443 178 M N -0.742 118.870 119.600 0.020 0.000 2.254 178 M HA -0.067 4.400 4.480 -0.020 0.000 0.265 178 M C 2.415 178.729 176.300 0.024 0.000 1.066 178 M CA 1.144 56.454 55.300 0.018 0.000 1.123 178 M CB -0.217 32.392 32.600 0.014 0.000 1.388 178 M HN 0.483 nan 8.290 nan 0.000 0.425 179 A N 0.430 123.270 122.820 0.033 0.000 1.929 179 A HA -0.105 4.203 4.320 -0.020 0.000 0.216 179 A C 2.135 179.741 177.584 0.036 0.000 1.176 179 A CA 1.214 53.275 52.037 0.040 0.000 0.628 179 A CB -0.424 18.610 19.000 0.056 0.000 0.816 179 A HN 0.397 nan 8.150 nan 0.000 0.444 180 R N -0.299 120.221 120.500 0.032 0.000 2.062 180 R HA -0.099 4.229 4.340 -0.020 0.000 0.231 180 R C 1.647 177.959 176.300 0.020 0.000 1.136 180 R CA 1.645 57.760 56.100 0.026 0.000 0.948 180 R CB -0.462 29.852 30.300 0.023 0.000 0.845 180 R HN 0.490 nan 8.270 nan 0.000 0.430 181 N N 0.117 118.828 118.700 0.017 0.000 2.453 181 N HA -0.097 4.630 4.740 -0.020 0.000 0.183 181 N C 1.533 177.052 175.510 0.013 0.000 1.041 181 N CA 0.854 53.912 53.050 0.013 0.000 0.900 181 N CB -0.057 38.436 38.487 0.010 0.000 0.961 181 N HN 0.042 nan 8.380 nan 0.000 0.443 182 S N -0.727 114.984 115.700 0.017 0.000 2.395 182 S HA 0.058 4.516 4.470 -0.020 0.000 0.225 182 S C 1.865 176.476 174.600 0.017 0.000 1.027 182 S CA 1.117 59.327 58.200 0.017 0.000 0.965 182 S CB -0.425 62.787 63.200 0.020 0.000 0.812 182 S HN 0.440 nan 8.310 nan 0.000 0.482 183 G N 1.090 109.902 108.800 0.020 0.000 2.496 183 G HA2 0.023 3.971 3.960 -0.020 0.000 0.214 183 G HA3 0.023 3.971 3.960 -0.020 0.000 0.214 183 G C 0.306 175.215 174.900 0.015 0.000 1.234 183 G CA 0.581 45.693 45.100 0.019 0.000 0.807 183 G HN 0.443 nan 8.290 nan 0.000 0.543 184 D N 0.000 120.408 120.400 0.014 0.000 6.856 184 D HA 0.000 4.628 4.640 -0.020 0.000 0.175 184 D CA 0.000 54.007 54.000 0.011 0.000 0.868 184 D CB 0.000 40.806 40.800 0.010 0.000 0.688 184 D HN 0.000 nan 8.370 nan 0.000 0.683