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 3jrs_1_B DATA FIRST_RESID 30 DATA SEQUENCE SDLTQDEFTQ LSQSIAEFHT YQLGNGRCSS LLAQRIHAPP ETVWSVVRRF DATA SEQUENCE DRPQIYKHFI KSCNVSEDFE MRVGCTRDVN VISGLPANTS RERLDLLDDD DATA SEQUENCE RRVTGFSITG GEHRLRNYKS VTTVHRFEXX XXXXXIWTVV LESYVVDVPE DATA SEQUENCE GNSEEDTRLF ADTVIRLNLQ KLASITEAMN 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.601 174.600 0.001 0.000 1.055 30 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 30 S CB 0.000 63.200 63.200 0.001 0.000 0.593 31 D N 1.877 122.277 120.400 -0.001 0.000 2.329 31 D HA 0.322 4.963 4.640 0.001 0.000 0.246 31 D C 0.384 176.690 176.300 0.011 0.000 1.111 31 D CA -0.130 53.872 54.000 0.004 0.000 0.941 31 D CB 0.750 41.547 40.800 -0.006 0.000 1.169 31 D HN 0.408 nan 8.370 nan 0.000 0.441 32 L N 1.289 122.532 121.223 0.033 0.000 2.525 32 L HA -0.000 4.340 4.340 0.001 0.000 0.278 32 L C 1.494 178.397 176.870 0.056 0.000 1.218 32 L CA 0.093 54.969 54.840 0.060 0.000 0.878 32 L CB -0.111 42.035 42.059 0.144 0.000 1.127 32 L HN 0.459 nan 8.230 nan 0.000 0.492 33 T N -0.748 113.835 114.554 0.048 0.000 2.766 33 T HA -0.001 4.350 4.350 0.001 0.000 0.295 33 T C 0.798 175.571 174.700 0.122 0.000 1.024 33 T CA -0.332 61.804 62.100 0.059 0.000 1.018 33 T CB 1.113 70.009 68.868 0.047 0.000 1.002 33 T HN 0.727 nan 8.240 nan 0.000 0.532 34 Q N 0.142 120.009 119.800 0.111 0.000 2.061 34 Q HA -0.211 4.130 4.340 0.001 0.000 0.204 34 Q C 1.533 177.645 176.000 0.187 0.000 0.984 34 Q CA 2.148 58.045 55.803 0.157 0.000 0.846 34 Q CB -0.284 28.517 28.738 0.106 0.000 0.902 34 Q HN 0.781 nan 8.270 nan 0.000 0.421 35 D N 0.376 120.869 120.400 0.154 0.000 2.104 35 D HA -0.180 4.461 4.640 0.001 0.000 0.194 35 D C 1.732 178.171 176.300 0.232 0.000 0.994 35 D CA 1.536 55.641 54.000 0.176 0.000 0.830 35 D CB -0.155 40.759 40.800 0.191 0.000 0.959 35 D HN 0.432 nan 8.370 nan 0.000 0.452 36 E N -0.435 119.899 120.200 0.222 0.000 2.051 36 E HA -0.150 4.200 4.350 0.001 0.000 0.192 36 E C 1.965 178.706 176.600 0.235 0.000 0.991 36 E CA 0.438 56.991 56.400 0.255 0.000 0.799 36 E CB -0.235 29.456 29.700 -0.014 0.000 0.748 36 E HN 0.227 nan 8.360 nan 0.000 0.449 37 F N 2.019 122.023 119.950 0.089 0.000 2.126 37 F HA -0.229 4.298 4.527 0.001 0.000 0.299 37 F C 2.243 178.076 175.800 0.055 0.000 1.096 37 F CA 1.737 59.771 58.000 0.058 0.000 1.255 37 F CB -0.585 38.436 39.000 0.034 0.000 0.997 37 F HN -0.114 nan 8.300 nan 0.000 0.479 38 T N 0.029 114.539 114.554 -0.073 0.000 2.652 38 T HA -0.322 4.029 4.350 0.001 0.000 0.267 38 T C 1.904 176.488 174.700 -0.194 0.000 1.039 38 T CA 1.913 63.923 62.100 -0.149 0.000 1.153 38 T CB -0.496 68.387 68.868 0.026 0.000 0.863 38 T HN 0.459 nan 8.240 nan 0.000 0.428 39 Q N -0.181 119.569 119.800 -0.084 0.000 2.119 39 Q HA -0.049 4.291 4.340 0.001 0.000 0.201 39 Q C 1.603 177.486 176.000 -0.194 0.000 0.972 39 Q CA 0.941 56.669 55.803 -0.125 0.000 0.847 39 Q CB -0.041 28.637 28.738 -0.100 0.000 0.903 39 Q HN 0.290 nan 8.270 nan 0.000 0.433 40 L N 0.533 121.639 121.223 -0.196 0.000 2.558 40 L HA 0.027 4.367 4.340 0.001 0.000 0.225 40 L C 2.255 178.955 176.870 -0.283 0.000 1.128 40 L CA 1.080 55.770 54.840 -0.251 0.000 0.868 40 L CB -0.478 41.460 42.059 -0.202 0.000 1.006 40 L HN 0.270 nan 8.230 nan 0.000 0.454 41 S N -0.885 114.532 115.700 -0.472 0.000 2.383 41 S HA -0.274 4.196 4.470 0.001 0.000 0.229 41 S C 1.863 176.324 174.600 -0.232 0.000 1.030 41 S CA 1.054 58.912 58.200 -0.570 0.000 1.002 41 S CB -0.319 62.421 63.200 -0.766 0.000 0.829 41 S HN 0.380 nan 8.310 nan 0.000 0.467 42 Q N 1.619 121.312 119.800 -0.178 0.000 2.079 42 Q HA 0.097 4.437 4.340 0.001 0.000 0.200 42 Q C 2.565 178.522 176.000 -0.072 0.000 0.974 42 Q CA 1.786 57.519 55.803 -0.115 0.000 0.840 42 Q CB -0.674 28.002 28.738 -0.103 0.000 0.898 42 Q HN 0.613 nan 8.270 nan 0.000 0.430 43 S N -0.031 115.671 115.700 0.004 0.000 2.406 43 S HA -0.024 4.447 4.470 0.001 0.000 0.228 43 S C 1.853 176.594 174.600 0.236 0.000 1.020 43 S CA 0.722 59.034 58.200 0.188 0.000 0.965 43 S CB -0.152 63.270 63.200 0.370 0.000 0.798 43 S HN 0.270 nan 8.310 nan 0.000 0.488 44 I N 1.572 122.246 120.570 0.174 0.000 2.252 44 I HA -0.174 3.996 4.170 0.001 0.000 0.245 44 I C 2.640 178.824 176.117 0.111 0.000 1.102 44 I CA 1.054 62.514 61.300 0.268 0.000 1.385 44 I CB -0.383 37.741 38.000 0.206 0.000 1.064 44 I HN 0.261 nan 8.210 nan 0.000 0.414 45 A N 0.141 122.965 122.820 0.007 0.000 1.902 45 A HA -0.265 4.055 4.320 0.001 0.000 0.217 45 A C 2.290 179.775 177.584 -0.166 0.000 1.181 45 A CA 1.938 53.940 52.037 -0.058 0.000 0.623 45 A CB -0.617 18.341 19.000 -0.069 0.000 0.818 45 A HN 0.491 nan 8.150 nan 0.000 0.443 46 E N -1.735 118.309 120.200 -0.260 0.000 2.072 46 E HA -0.151 4.200 4.350 0.001 0.000 0.191 46 E C 1.128 177.329 176.600 -0.664 0.000 0.985 46 E CA 1.469 57.546 56.400 -0.537 0.000 0.801 46 E CB -0.105 29.111 29.700 -0.807 0.000 0.750 46 E HN 0.617 nan 8.360 nan 0.000 0.452 47 F N -2.035 117.770 119.950 -0.242 0.000 2.740 47 F HA 0.212 4.739 4.527 0.001 0.000 0.304 47 F C 1.386 176.869 175.800 -0.529 0.000 1.098 47 F CA -0.003 57.742 58.000 -0.424 0.000 1.258 47 F CB 0.679 39.319 39.000 -0.600 0.000 1.061 47 F HN 0.057 nan 8.300 nan 0.000 0.598 48 H N -0.976 118.119 119.070 0.043 0.000 2.662 48 H HA 0.367 4.923 4.556 0.001 0.000 0.268 48 H C -0.106 175.155 175.328 -0.111 0.000 1.152 48 H CA 0.210 56.281 56.048 0.039 0.000 1.072 48 H CB 0.319 30.180 29.762 0.165 0.000 1.660 48 H HN -0.055 nan 8.280 nan 0.000 0.584 49 T N 0.607 114.991 114.554 -0.283 0.000 2.918 49 T HA 0.500 4.850 4.350 0.001 0.000 0.286 49 T C -0.809 173.506 174.700 -0.641 0.000 1.026 49 T CA -0.372 61.577 62.100 -0.252 0.000 1.031 49 T CB 1.563 70.368 68.868 -0.106 0.000 1.046 49 T HN 0.044 nan 8.240 nan 0.000 0.479 50 Y N 0.853 121.151 120.300 -0.003 0.000 2.396 50 Y HA 0.426 4.976 4.550 0.001 0.000 0.332 50 Y C -0.368 175.525 175.900 -0.013 0.000 1.034 50 Y CA -1.219 56.872 58.100 -0.015 0.000 1.057 50 Y CB 1.786 40.227 38.460 -0.033 0.000 1.220 50 Y HN 0.320 nan 8.280 nan 0.000 0.440 51 Q N 3.888 123.747 119.800 0.098 0.000 2.466 51 Q HA 0.456 4.796 4.340 0.001 0.000 0.242 51 Q C -1.002 175.038 176.000 0.067 0.000 1.046 51 Q CA -0.091 55.747 55.803 0.058 0.000 0.841 51 Q CB 0.764 29.514 28.738 0.020 0.000 1.193 51 Q HN 0.617 nan 8.270 nan 0.000 0.508 52 L N 0.896 122.160 121.223 0.069 0.000 2.307 52 L HA 0.673 5.013 4.340 0.001 0.000 0.282 52 L C 0.967 177.859 176.870 0.036 0.000 1.051 52 L CA -0.965 53.909 54.840 0.056 0.000 0.804 52 L CB 1.395 43.483 42.059 0.049 0.000 1.197 52 L HN 0.567 nan 8.230 nan 0.000 0.431 53 G N 1.653 110.473 108.800 0.032 0.000 2.537 53 G HA2 0.202 4.163 3.960 0.001 0.000 0.273 53 G HA3 0.202 4.163 3.960 0.001 0.000 0.273 53 G C -0.100 174.814 174.900 0.023 0.000 1.189 53 G CA -0.691 44.424 45.100 0.025 0.000 0.881 53 G HN 0.735 nan 8.290 nan 0.000 0.535 54 N N -0.675 118.037 118.700 0.021 0.000 2.294 54 N HA 0.304 5.045 4.740 0.001 0.000 0.248 54 N C 1.265 176.788 175.510 0.022 0.000 1.300 54 N CA 0.396 53.458 53.050 0.020 0.000 0.925 54 N CB -0.107 38.391 38.487 0.018 0.000 1.188 54 N HN 1.378 nan 8.380 nan 0.000 0.512 55 G N -1.518 107.296 108.800 0.023 0.000 2.175 55 G HA2 -0.306 3.655 3.960 0.001 0.000 0.265 55 G HA3 -0.306 3.655 3.960 0.001 0.000 0.265 55 G C -0.247 174.672 174.900 0.031 0.000 0.979 55 G CA 0.442 45.558 45.100 0.027 0.000 0.663 55 G HN 0.729 nan 8.290 nan 0.000 0.533 56 R N -0.472 120.044 120.500 0.027 0.000 2.628 56 R HA 0.613 4.954 4.340 0.001 0.000 0.288 56 R C -0.064 176.243 176.300 0.012 0.000 0.980 56 R CA -0.034 56.079 56.100 0.023 0.000 0.891 56 R CB 1.830 32.139 30.300 0.015 0.000 1.188 56 R HN 0.696 nan 8.270 nan 0.000 0.450 57 C N 0.306 119.613 119.300 0.013 0.000 2.634 57 C HA 0.883 5.343 4.460 0.001 0.000 0.313 57 C C 0.059 174.973 174.990 -0.127 0.000 1.198 57 C CA -0.620 58.393 59.018 -0.008 0.000 1.605 57 C CB 1.472 29.247 27.740 0.059 0.000 2.196 57 C HN 0.935 nan 8.230 nan 0.000 0.486 58 S N 2.048 117.601 115.700 -0.244 0.000 2.661 58 S HA 0.916 5.387 4.470 0.001 0.000 0.285 58 S C -0.766 173.510 174.600 -0.539 0.000 1.138 58 S CA -0.373 57.484 58.200 -0.572 0.000 0.855 58 S CB 1.695 64.568 63.200 -0.544 0.000 1.136 58 S HN 1.913 nan 8.310 nan 0.000 0.484 59 S N -0.307 114.935 115.700 -0.764 0.000 2.567 59 S HA 0.673 5.144 4.470 0.001 0.000 0.270 59 S C -2.362 172.096 174.600 -0.237 0.000 1.152 59 S CA -0.699 57.249 58.200 -0.419 0.000 0.835 59 S CB 1.345 64.323 63.200 -0.370 0.000 1.115 59 S HN 1.388 nan 8.310 nan 0.000 0.459 60 L N 3.124 124.320 121.223 -0.045 0.000 2.408 60 L HA 0.879 5.219 4.340 0.001 0.000 0.268 60 L C -2.171 174.723 176.870 0.041 0.000 0.986 60 L CA -0.333 54.520 54.840 0.023 0.000 0.820 60 L CB 1.546 43.632 42.059 0.044 0.000 1.303 60 L HN 0.656 nan 8.230 nan 0.000 0.411 61 L N 4.611 125.868 121.223 0.056 0.000 2.386 61 L HA 0.954 5.295 4.340 0.001 0.000 0.271 61 L C -0.426 176.472 176.870 0.047 0.000 0.993 61 L CA -0.261 54.620 54.840 0.068 0.000 0.819 61 L CB 2.038 44.165 42.059 0.113 0.000 1.294 61 L HN 0.797 nan 8.230 nan 0.000 0.414 62 A N 2.194 125.042 122.820 0.047 0.000 2.350 62 A HA 0.890 5.211 4.320 0.001 0.000 0.324 62 A C -1.111 176.508 177.584 0.058 0.000 1.118 62 A CA -0.508 51.561 52.037 0.053 0.000 0.783 62 A CB 1.772 20.800 19.000 0.047 0.000 1.236 62 A HN 0.608 nan 8.150 nan 0.000 0.457 63 Q N 1.002 120.845 119.800 0.071 0.000 2.305 63 Q HA 0.511 4.852 4.340 0.001 0.000 0.271 63 Q C -0.938 175.096 176.000 0.058 0.000 1.046 63 Q CA -0.323 55.514 55.803 0.056 0.000 0.798 63 Q CB 1.454 30.230 28.738 0.063 0.000 1.286 63 Q HN 0.747 nan 8.270 nan 0.000 0.435 64 R N 3.746 124.261 120.500 0.025 0.000 2.349 64 R HA 0.634 4.974 4.340 0.001 0.000 0.299 64 R C -0.770 175.497 176.300 -0.056 0.000 1.027 64 R CA -0.289 55.811 56.100 0.000 0.000 0.958 64 R CB 0.697 30.947 30.300 -0.082 0.000 1.047 64 R HN 0.760 nan 8.270 nan 0.000 0.468 65 I N 3.733 124.267 120.570 -0.059 0.000 2.499 65 I HA 0.193 4.363 4.170 0.001 0.000 0.288 65 I C -0.284 175.750 176.117 -0.139 0.000 1.048 65 I CA -0.835 60.428 61.300 -0.061 0.000 1.062 65 I CB 2.009 40.029 38.000 0.033 0.000 1.238 65 I HN 0.587 nan 8.210 nan 0.000 0.426 66 H N 5.950 125.090 119.070 0.117 0.000 2.855 66 H HA 0.605 5.162 4.556 0.001 0.000 0.238 66 H C -0.200 175.198 175.328 0.116 0.000 1.847 66 H CA -0.102 56.024 56.048 0.129 0.000 1.368 66 H CB 0.183 29.980 29.762 0.059 0.000 1.758 66 H HN 0.688 nan 8.280 nan 0.000 0.546 67 A N 2.645 125.556 122.820 0.152 0.000 2.610 67 A HA 0.539 4.859 4.320 0.001 0.000 0.291 67 A C -2.942 174.706 177.584 0.106 0.000 1.086 67 A CA -1.652 50.456 52.037 0.118 0.000 0.677 67 A CB 1.503 20.555 19.000 0.087 0.000 1.278 67 A HN 0.089 nan 8.150 nan 0.000 0.414 68 P HA 0.291 nan 4.420 nan 0.000 0.275 68 P C -1.997 175.342 177.300 0.065 0.000 1.228 68 P CA -1.268 61.874 63.100 0.071 0.000 0.786 68 P CB 0.505 32.240 31.700 0.058 0.000 0.927 69 P HA -0.165 nan 4.420 nan 0.000 0.222 69 P C 1.230 178.581 177.300 0.084 0.000 1.147 69 P CA 1.242 64.371 63.100 0.048 0.000 0.790 69 P CB 0.234 31.930 31.700 -0.007 0.000 0.780 70 E N -0.094 120.151 120.200 0.074 0.000 2.152 70 E HA -0.090 4.261 4.350 0.001 0.000 0.192 70 E C 1.869 178.547 176.600 0.130 0.000 0.983 70 E CA 1.411 57.885 56.400 0.123 0.000 0.818 70 E CB -1.308 28.442 29.700 0.082 0.000 0.758 70 E HN 0.102 nan 8.360 nan 0.000 0.467 71 T N -0.134 114.470 114.554 0.084 0.000 2.746 71 T HA -0.113 4.237 4.350 0.001 0.000 0.267 71 T C 1.896 176.626 174.700 0.051 0.000 1.039 71 T CA 1.427 63.562 62.100 0.059 0.000 1.142 71 T CB -0.302 68.596 68.868 0.049 0.000 0.866 71 T HN -0.002 nan 8.240 nan 0.000 0.444 72 V N 0.708 120.664 119.914 0.070 0.000 2.261 72 V HA -0.151 3.969 4.120 0.001 0.000 0.246 72 V C 2.050 178.185 176.094 0.068 0.000 1.047 72 V CA 1.486 63.813 62.300 0.045 0.000 1.015 72 V CB -0.746 31.113 31.823 0.061 0.000 0.642 72 V HN 0.686 nan 8.190 nan 0.000 0.446 73 W N 1.503 122.767 121.300 -0.061 0.000 2.325 73 W HA -0.294 4.367 4.660 0.001 0.000 0.299 73 W C 2.689 179.184 176.519 -0.040 0.000 1.215 73 W CA 2.106 59.416 57.345 -0.059 0.000 1.244 73 W CB -0.180 29.247 29.460 -0.055 0.000 1.140 73 W HN 0.509 nan 8.180 nan 0.000 0.523 74 S N -0.158 115.492 115.700 -0.084 0.000 2.474 74 S HA -0.149 4.322 4.470 0.001 0.000 0.235 74 S C 1.518 175.991 174.600 -0.212 0.000 0.997 74 S CA 1.414 59.503 58.200 -0.184 0.000 0.949 74 S CB -0.500 62.676 63.200 -0.040 0.000 0.766 74 S HN 0.099 nan 8.310 nan 0.000 0.517 75 V N 0.832 120.633 119.914 -0.189 0.000 2.492 75 V HA 0.034 4.154 4.120 0.001 0.000 0.241 75 V C 2.576 178.521 176.094 -0.248 0.000 1.041 75 V CA 1.010 63.208 62.300 -0.171 0.000 1.057 75 V CB -0.429 31.304 31.823 -0.151 0.000 0.711 75 V HN 0.420 nan 8.190 nan 0.000 0.468 76 V N 1.882 121.584 119.914 -0.354 0.000 2.392 76 V HA -0.269 3.851 4.120 0.001 0.000 0.249 76 V C 2.551 178.421 176.094 -0.373 0.000 1.059 76 V CA 2.595 64.688 62.300 -0.346 0.000 1.051 76 V CB -0.874 30.846 31.823 -0.171 0.000 0.658 76 V HN 0.712 nan 8.190 nan 0.000 0.455 77 R N -0.364 119.712 120.500 -0.708 0.000 2.276 77 R HA 0.064 4.404 4.340 0.001 0.000 0.196 77 R C 0.932 177.067 176.300 -0.275 0.000 0.961 77 R CA 0.029 55.645 56.100 -0.807 0.000 1.024 77 R CB -0.051 29.413 30.300 -1.392 0.000 0.940 77 R HN 0.188 nan 8.270 nan 0.000 0.480 78 R N 1.625 122.024 120.500 -0.168 0.000 2.612 78 R HA 0.038 4.378 4.340 0.001 0.000 0.273 78 R C 0.014 176.351 176.300 0.062 0.000 1.376 78 R CA -0.365 55.719 56.100 -0.026 0.000 1.171 78 R CB -0.199 30.076 30.300 -0.043 0.000 1.151 78 R HN 0.233 nan 8.270 nan 0.000 0.560 79 F N 2.418 122.364 119.950 -0.007 0.000 2.333 79 F HA -0.169 4.358 4.527 0.001 0.000 0.300 79 F C 1.408 177.165 175.800 -0.072 0.000 1.083 79 F CA 1.509 59.510 58.000 0.003 0.000 1.395 79 F CB 0.355 39.418 39.000 0.105 0.000 1.056 79 F HN 0.382 nan 8.300 nan 0.000 0.529 80 D N -0.381 119.969 120.400 -0.084 0.000 2.349 80 D HA -0.055 4.586 4.640 0.001 0.000 0.224 80 D C 0.775 176.899 176.300 -0.294 0.000 1.029 80 D CA 0.378 54.151 54.000 -0.379 0.000 0.879 80 D CB -0.501 39.977 40.800 -0.536 0.000 0.906 80 D HN 0.337 nan 8.370 nan 0.000 0.528 81 R N 0.537 120.919 120.500 -0.198 0.000 2.711 81 R HA 0.194 4.534 4.340 0.001 0.000 0.350 81 R C -1.875 174.344 176.300 -0.136 0.000 1.146 81 R CA -0.899 55.111 56.100 -0.150 0.000 1.190 81 R CB 1.171 31.423 30.300 -0.080 0.000 1.312 81 R HN 0.069 nan 8.270 nan 0.000 0.635 82 P HA -0.225 nan 4.420 nan 0.000 0.223 82 P C 1.097 178.192 177.300 -0.342 0.000 1.151 82 P CA 1.057 63.985 63.100 -0.288 0.000 0.787 82 P CB 0.351 31.808 31.700 -0.405 0.000 0.788 83 Q N -0.140 119.511 119.800 -0.248 0.000 2.364 83 Q HA -0.130 4.211 4.340 0.001 0.000 0.209 83 Q C 1.734 177.640 176.000 -0.157 0.000 0.977 83 Q CA 1.110 56.788 55.803 -0.208 0.000 0.885 83 Q CB -1.002 27.640 28.738 -0.160 0.000 0.941 83 Q HN 0.199 nan 8.270 nan 0.000 0.464 84 I N 0.902 121.416 120.570 -0.094 0.000 2.286 84 I HA -0.215 3.955 4.170 0.001 0.000 0.248 84 I C 2.011 178.157 176.117 0.048 0.000 1.115 84 I CA 1.539 62.835 61.300 -0.006 0.000 1.392 84 I CB -1.093 36.938 38.000 0.052 0.000 1.065 84 I HN 0.415 nan 8.210 nan 0.000 0.418 85 Y N -0.365 119.899 120.300 -0.060 0.000 2.471 85 Y HA 0.448 4.999 4.550 0.001 0.000 0.249 85 Y C 0.627 176.505 175.900 -0.036 0.000 1.116 85 Y CA -1.123 56.953 58.100 -0.040 0.000 1.240 85 Y CB -0.443 38.004 38.460 -0.021 0.000 1.251 85 Y HN -0.201 nan 8.280 nan 0.000 0.527 86 K N 1.915 121.929 120.400 -0.645 0.000 2.312 86 K HA 0.054 4.375 4.320 0.001 0.000 0.287 86 K C 0.081 176.546 176.600 -0.225 0.000 1.062 86 K CA -0.180 55.829 56.287 -0.463 0.000 0.934 86 K CB 0.763 32.961 32.500 -0.504 0.000 1.027 86 K HN 0.347 nan 8.250 nan 0.000 0.478 87 H N 2.391 121.286 119.070 -0.292 0.000 2.352 87 H HA -0.140 4.417 4.556 0.001 0.000 0.299 87 H C 0.417 175.479 175.328 -0.443 0.000 1.097 87 H CA 1.977 57.781 56.048 -0.407 0.000 1.311 87 H CB 0.201 29.592 29.762 -0.617 0.000 1.377 87 H HN 0.553 nan 8.280 nan 0.000 0.504 88 F N -0.278 119.662 119.950 -0.016 0.000 2.639 88 F HA 0.242 4.769 4.527 0.001 0.000 0.302 88 F C -0.183 175.554 175.800 -0.106 0.000 1.097 88 F CA -0.359 57.604 58.000 -0.063 0.000 1.294 88 F CB 0.459 39.454 39.000 -0.008 0.000 1.027 88 F HN 0.030 nan 8.300 nan 0.000 0.550 89 I N 0.931 121.497 120.570 -0.005 0.000 2.331 89 I HA 0.141 4.311 4.170 0.001 0.000 0.292 89 I C 1.241 177.304 176.117 -0.091 0.000 0.998 89 I CA -0.292 60.967 61.300 -0.069 0.000 1.267 89 I CB 1.541 39.446 38.000 -0.159 0.000 1.386 89 I HN 0.123 nan 8.210 nan 0.000 0.476 90 K N 4.405 124.762 120.400 -0.071 0.000 2.166 90 K HA 0.063 4.383 4.320 0.001 0.000 0.201 90 K C 0.341 176.888 176.600 -0.088 0.000 1.052 90 K CA 0.648 56.892 56.287 -0.071 0.000 0.969 90 K CB 0.510 32.981 32.500 -0.048 0.000 0.761 90 K HN 0.772 nan 8.250 nan 0.000 0.459 91 S N -1.490 114.150 115.700 -0.100 0.000 2.615 91 S HA 0.433 4.904 4.470 0.001 0.000 0.269 91 S C -1.434 173.082 174.600 -0.140 0.000 1.161 91 S CA -1.123 57.011 58.200 -0.110 0.000 0.817 91 S CB 1.673 64.821 63.200 -0.088 0.000 1.131 91 S HN 0.203 nan 8.310 nan 0.000 0.467 92 C N 1.208 120.413 119.300 -0.158 0.000 2.686 92 C HA 0.780 5.240 4.460 0.001 0.000 0.318 92 C C -1.367 173.511 174.990 -0.188 0.000 1.160 92 C CA -0.254 58.644 59.018 -0.200 0.000 1.396 92 C CB 0.320 27.897 27.740 -0.271 0.000 1.924 92 C HN 1.033 nan 8.230 nan 0.000 0.471 93 N N 2.027 120.620 118.700 -0.178 0.000 2.342 93 N HA 0.744 5.484 4.740 0.001 0.000 0.293 93 N C -0.624 174.781 175.510 -0.176 0.000 1.026 93 N CA -0.469 52.489 53.050 -0.155 0.000 0.857 93 N CB 2.115 40.544 38.487 -0.097 0.000 1.256 93 N HN 0.728 nan 8.380 nan 0.000 0.484 94 V N -0.328 119.465 119.914 -0.201 0.000 3.046 94 V HA 0.743 4.864 4.120 0.001 0.000 0.316 94 V C 0.321 176.393 176.094 -0.035 0.000 1.104 94 V CA -0.987 61.202 62.300 -0.186 0.000 1.006 94 V CB 1.478 32.928 31.823 -0.622 0.000 1.058 94 V HN 0.698 nan 8.190 nan 0.000 0.440 95 S N -0.038 115.717 115.700 0.092 0.000 2.600 95 S HA 0.211 4.682 4.470 0.001 0.000 0.265 95 S C 0.984 175.653 174.600 0.115 0.000 1.325 95 S CA 0.593 58.854 58.200 0.102 0.000 1.002 95 S CB 0.943 64.219 63.200 0.127 0.000 0.921 95 S HN 1.093 nan 8.310 nan 0.000 0.554 96 E N 1.239 121.486 120.200 0.078 0.000 2.048 96 E HA -0.277 4.074 4.350 0.001 0.000 0.202 96 E C 0.170 176.831 176.600 0.102 0.000 1.021 96 E CA 1.939 58.382 56.400 0.072 0.000 0.825 96 E CB -0.449 29.279 29.700 0.047 0.000 0.756 96 E HN 0.915 nan 8.360 nan 0.000 0.454 97 D N 0.097 120.555 120.400 0.096 0.000 3.085 97 D HA 0.035 4.675 4.640 0.001 0.000 0.243 97 D C -0.511 175.861 176.300 0.119 0.000 1.232 97 D CA -0.280 53.772 54.000 0.087 0.000 0.913 97 D CB -0.744 40.084 40.800 0.047 0.000 1.108 97 D HN 0.122 nan 8.370 nan 0.000 0.468 98 F N 1.203 121.168 119.950 0.025 0.000 2.504 98 F HA 0.252 4.780 4.527 0.001 0.000 0.369 98 F C 0.243 176.063 175.800 0.034 0.000 1.082 98 F CA -0.176 57.846 58.000 0.036 0.000 1.216 98 F CB 0.611 39.637 39.000 0.043 0.000 1.108 98 F HN -0.014 nan 8.300 nan 0.000 0.554 99 E N 6.553 126.301 120.200 -0.753 0.000 2.234 99 E HA 0.204 4.554 4.350 0.001 0.000 0.266 99 E C -0.876 175.088 176.600 -1.060 0.000 0.877 99 E CA -1.039 54.954 56.400 -0.679 0.000 0.758 99 E CB 2.089 31.608 29.700 -0.301 0.000 1.170 99 E HN 0.670 nan 8.360 nan 0.000 0.415 100 M N 4.399 123.556 119.600 -0.738 0.000 2.383 100 M HA 0.203 4.684 4.480 0.001 0.000 0.337 100 M C -0.844 175.309 176.300 -0.246 0.000 1.422 100 M CA 0.616 55.648 55.300 -0.447 0.000 1.333 100 M CB -0.221 32.382 32.600 0.005 0.000 1.488 100 M HN 0.328 nan 8.290 nan 0.000 0.454 101 R N 2.430 122.776 120.500 -0.257 0.000 2.668 101 R HA 0.435 4.776 4.340 0.001 0.000 0.272 101 R C -1.115 175.090 176.300 -0.158 0.000 1.019 101 R CA -0.948 55.054 56.100 -0.162 0.000 0.894 101 R CB 2.314 32.523 30.300 -0.151 0.000 1.228 101 R HN 0.406 nan 8.270 nan 0.000 0.460 102 V N 2.469 122.319 119.914 -0.108 0.000 2.678 102 V HA -0.022 4.099 4.120 0.001 0.000 0.304 102 V C 1.422 177.465 176.094 -0.085 0.000 1.086 102 V CA 2.449 64.692 62.300 -0.095 0.000 1.246 102 V CB 0.655 32.452 31.823 -0.043 0.000 0.861 102 V HN 1.157 nan 8.190 nan 0.000 0.491 103 G N 2.842 111.592 108.800 -0.084 0.000 2.234 103 G HA2 -0.267 3.694 3.960 0.001 0.000 0.235 103 G HA3 -0.267 3.694 3.960 0.001 0.000 0.235 103 G C 0.502 175.384 174.900 -0.030 0.000 0.997 103 G CA 0.115 45.192 45.100 -0.039 0.000 0.623 103 G HN 1.414 nan 8.290 nan 0.000 0.514 104 C N 1.372 120.621 119.300 -0.084 0.000 2.639 104 C HA 0.866 5.327 4.460 0.001 0.000 0.360 104 C C 1.014 176.125 174.990 0.202 0.000 1.351 104 C CA 0.553 59.590 59.018 0.032 0.000 2.408 104 C CB 0.636 28.347 27.740 -0.047 0.000 2.517 104 C HN 1.409 nan 8.230 nan 0.000 0.696 105 T N -0.912 113.884 114.554 0.403 0.000 2.887 105 T HA 0.876 5.227 4.350 0.001 0.000 0.292 105 T C -0.832 174.139 174.700 0.452 0.000 1.087 105 T CA -0.882 61.479 62.100 0.436 0.000 1.009 105 T CB 1.575 70.587 68.868 0.240 0.000 1.203 105 T HN 1.226 nan 8.240 nan 0.000 0.518 106 R N -0.099 120.542 120.500 0.235 0.000 2.739 106 R HA 0.689 5.029 4.340 0.001 0.000 0.271 106 R C -2.031 174.229 176.300 -0.066 0.000 1.010 106 R CA -0.962 55.106 56.100 -0.054 0.000 0.897 106 R CB 1.499 31.534 30.300 -0.442 0.000 1.236 106 R HN 0.530 nan 8.270 nan 0.000 0.466 107 D N 2.033 122.371 120.400 -0.103 0.000 2.391 107 D HA 0.325 4.966 4.640 0.001 0.000 0.245 107 D C -0.438 175.782 176.300 -0.133 0.000 1.069 107 D CA -0.393 53.560 54.000 -0.080 0.000 0.831 107 D CB 2.544 43.319 40.800 -0.041 0.000 1.204 107 D HN 0.444 nan 8.370 nan 0.000 0.503 108 V N 0.534 120.366 119.914 -0.136 0.000 2.667 108 V HA 0.625 4.745 4.120 0.001 0.000 0.308 108 V C -0.319 175.716 176.094 -0.099 0.000 1.048 108 V CA -0.830 61.376 62.300 -0.157 0.000 0.928 108 V CB 1.982 33.675 31.823 -0.217 0.000 1.004 108 V HN 0.259 nan 8.190 nan 0.000 0.444 109 N N 2.268 120.913 118.700 -0.092 0.000 2.399 109 N HA 0.632 5.373 4.740 0.001 0.000 0.295 109 N C -0.432 175.046 175.510 -0.054 0.000 1.048 109 N CA -0.387 52.627 53.050 -0.061 0.000 0.886 109 N CB 1.939 40.393 38.487 -0.055 0.000 1.185 109 N HN 0.684 nan 8.380 nan 0.000 0.487 110 V N 2.213 122.106 119.914 -0.035 0.000 2.904 110 V HA 0.329 4.449 4.120 0.001 0.000 0.305 110 V C 1.142 177.233 176.094 -0.004 0.000 1.067 110 V CA -0.912 61.378 62.300 -0.016 0.000 1.044 110 V CB 0.684 32.492 31.823 -0.025 0.000 1.050 110 V HN 0.597 nan 8.190 nan 0.000 0.475 111 I N 1.290 121.880 120.570 0.033 0.000 3.161 111 I HA 0.249 4.420 4.170 0.001 0.000 0.284 111 I C 0.844 176.964 176.117 0.005 0.000 1.252 111 I CA 0.038 61.357 61.300 0.031 0.000 1.374 111 I CB 0.185 38.242 38.000 0.096 0.000 1.359 111 I HN 0.739 nan 8.210 nan 0.000 0.606 112 S N 2.601 118.301 115.700 0.001 0.000 2.585 112 S HA 0.569 5.039 4.470 0.001 0.000 0.273 112 S C 0.969 175.562 174.600 -0.012 0.000 1.339 112 S CA -0.196 57.998 58.200 -0.009 0.000 1.028 112 S CB 0.903 64.098 63.200 -0.009 0.000 0.906 112 S HN 1.783 nan 8.310 nan 0.000 0.528 113 G N 1.208 109.995 108.800 -0.021 0.000 2.490 113 G HA2 -0.224 3.737 3.960 0.001 0.000 0.214 113 G HA3 -0.224 3.737 3.960 0.001 0.000 0.214 113 G C 0.034 174.906 174.900 -0.047 0.000 1.151 113 G CA -0.120 44.965 45.100 -0.025 0.000 0.684 113 G HN 0.811 nan 8.290 nan 0.000 0.518 114 L N 3.029 124.207 121.223 -0.076 0.000 2.525 114 L HA 0.154 4.494 4.340 0.001 0.000 0.278 114 L C 0.104 176.932 176.870 -0.070 0.000 1.218 114 L CA -0.538 54.235 54.840 -0.111 0.000 0.878 114 L CB 0.621 42.569 42.059 -0.186 0.000 1.127 114 L HN 0.247 nan 8.230 nan 0.000 0.492 115 P HA -0.091 nan 4.420 nan 0.000 0.218 115 P C 0.353 177.631 177.300 -0.037 0.000 1.149 115 P CA 0.540 63.608 63.100 -0.053 0.000 0.817 115 P CB 0.101 31.762 31.700 -0.066 0.000 0.785 116 A N 0.558 123.358 122.820 -0.033 0.000 2.540 116 A HA -0.040 4.281 4.320 0.001 0.000 0.239 116 A C 1.407 178.999 177.584 0.013 0.000 1.061 116 A CA 0.236 52.281 52.037 0.014 0.000 0.758 116 A CB -0.806 18.201 19.000 0.012 0.000 0.991 116 A HN 0.246 nan 8.150 nan 0.000 0.502 117 N N 0.673 119.397 118.700 0.041 0.000 2.244 117 N HA 0.041 4.782 4.740 0.001 0.000 0.189 117 N C 0.354 175.878 175.510 0.022 0.000 1.047 117 N CA 1.159 54.220 53.050 0.019 0.000 0.870 117 N CB 0.369 38.864 38.487 0.013 0.000 1.041 117 N HN 0.653 nan 8.380 nan 0.000 0.448 118 T N -1.155 113.434 114.554 0.059 0.000 2.843 118 T HA 0.414 4.765 4.350 0.001 0.000 0.302 118 T C -1.967 172.809 174.700 0.127 0.000 1.232 118 T CA -0.570 61.556 62.100 0.043 0.000 1.009 118 T CB 1.710 70.597 68.868 0.032 0.000 1.254 118 T HN 0.073 nan 8.240 nan 0.000 0.504 119 S N 0.728 116.477 115.700 0.082 0.000 2.575 119 S HA 0.684 5.155 4.470 0.001 0.000 0.278 119 S C -1.295 173.361 174.600 0.094 0.000 1.139 119 S CA -0.756 57.536 58.200 0.153 0.000 0.954 119 S CB 1.237 64.440 63.200 0.005 0.000 1.054 119 S HN 0.697 nan 8.310 nan 0.000 0.483 120 R N 2.976 123.563 120.500 0.146 0.000 2.295 120 R HA 0.595 4.935 4.340 0.001 0.000 0.324 120 R C -0.917 175.491 176.300 0.180 0.000 0.968 120 R CA -0.155 56.015 56.100 0.117 0.000 0.837 120 R CB 0.821 31.179 30.300 0.097 0.000 1.133 120 R HN 0.719 nan 8.270 nan 0.000 0.450 121 E N 2.953 123.263 120.200 0.185 0.000 2.340 121 E HA 0.385 4.736 4.350 0.001 0.000 0.273 121 E C -1.253 175.607 176.600 0.434 0.000 0.891 121 E CA -1.169 55.419 56.400 0.313 0.000 0.757 121 E CB 2.670 32.472 29.700 0.170 0.000 1.231 121 E HN 0.408 nan 8.360 nan 0.000 0.439 122 R N 2.279 123.070 120.500 0.485 0.000 2.621 122 R HA 0.358 4.698 4.340 0.001 0.000 0.292 122 R C -1.390 175.056 176.300 0.243 0.000 0.969 122 R CA -0.910 55.400 56.100 0.351 0.000 0.887 122 R CB 1.152 31.584 30.300 0.220 0.000 1.180 122 R HN 0.427 nan 8.270 nan 0.000 0.450 123 L N 4.379 125.458 121.223 -0.241 0.000 2.361 123 L HA 0.198 4.538 4.340 0.001 0.000 0.278 123 L C 0.013 176.812 176.870 -0.118 0.000 1.113 123 L CA 0.676 55.209 54.840 -0.512 0.000 0.849 123 L CB 0.996 42.416 42.059 -1.066 0.000 1.155 123 L HN 0.739 nan 8.230 nan 0.000 0.452 124 D N 4.325 124.743 120.400 0.030 0.000 2.323 124 D HA 0.202 4.843 4.640 0.001 0.000 0.218 124 D C -0.040 176.281 176.300 0.034 0.000 0.973 124 D CA 0.927 54.957 54.000 0.051 0.000 0.890 124 D CB 0.424 41.282 40.800 0.096 0.000 1.011 124 D HN 0.360 nan 8.370 nan 0.000 0.499 125 L N 0.885 122.135 121.223 0.046 0.000 2.401 125 L HA 0.496 4.836 4.340 0.001 0.000 0.266 125 L C -0.989 175.918 176.870 0.063 0.000 0.991 125 L CA -0.554 54.318 54.840 0.052 0.000 0.818 125 L CB 3.280 45.371 42.059 0.054 0.000 1.321 125 L HN -0.151 nan 8.230 nan 0.000 0.413 126 L N 3.386 124.652 121.223 0.072 0.000 2.680 126 L HA 0.380 4.720 4.340 0.001 0.000 0.260 126 L C -2.022 174.934 176.870 0.142 0.000 0.975 126 L CA -0.030 54.892 54.840 0.136 0.000 0.920 126 L CB 1.658 43.764 42.059 0.078 0.000 1.234 126 L HN 0.631 nan 8.230 nan 0.000 0.429 127 D N 3.055 123.553 120.400 0.164 0.000 2.440 127 D HA 0.203 4.844 4.640 0.001 0.000 0.252 127 D C 0.304 176.611 176.300 0.011 0.000 1.180 127 D CA -0.207 53.823 54.000 0.050 0.000 0.894 127 D CB 1.509 42.290 40.800 -0.031 0.000 1.111 127 D HN 0.423 nan 8.370 nan 0.000 0.544 128 D N 1.840 122.314 120.400 0.123 0.000 2.312 128 D HA -0.086 4.555 4.640 0.001 0.000 0.211 128 D C 0.759 176.986 176.300 -0.121 0.000 0.964 128 D CA 0.641 54.736 54.000 0.158 0.000 0.877 128 D CB 0.602 41.568 40.800 0.277 0.000 0.924 128 D HN 0.502 nan 8.370 nan 0.000 0.515 129 D N -0.053 120.270 120.400 -0.128 0.000 2.240 129 D HA 0.027 4.668 4.640 0.001 0.000 0.206 129 D C 1.832 177.984 176.300 -0.246 0.000 0.963 129 D CA 0.373 54.282 54.000 -0.151 0.000 0.863 129 D CB 0.174 40.924 40.800 -0.084 0.000 0.973 129 D HN 0.202 nan 8.370 nan 0.000 0.501 130 R N 0.233 120.562 120.500 -0.284 0.000 2.290 130 R HA 0.234 4.574 4.340 0.001 0.000 0.197 130 R C -0.005 175.966 176.300 -0.548 0.000 0.913 130 R CA -0.174 55.741 56.100 -0.308 0.000 1.040 130 R CB 0.618 30.820 30.300 -0.163 0.000 0.992 130 R HN -0.023 nan 8.270 nan 0.000 0.500 131 R N 0.485 120.426 120.500 -0.931 0.000 3.152 131 R HA -0.114 4.226 4.340 0.001 0.000 0.252 131 R C -1.345 174.290 176.300 -1.108 0.000 0.930 131 R CA 0.224 55.214 56.100 -1.849 0.000 0.642 131 R CB -1.934 27.516 30.300 -1.417 0.000 1.205 131 R HN -0.020 nan 8.270 nan 0.000 0.452 132 V N 0.117 119.631 119.914 -0.665 0.000 2.588 132 V HA 0.640 4.761 4.120 0.001 0.000 0.304 132 V C 0.325 176.473 176.094 0.090 0.000 1.042 132 V CA -0.450 61.651 62.300 -0.332 0.000 0.877 132 V CB 2.204 33.678 31.823 -0.582 0.000 0.996 132 V HN 0.416 nan 8.190 nan 0.000 0.425 133 T N 2.293 116.966 114.554 0.199 0.000 2.812 133 T HA 0.920 5.270 4.350 0.001 0.000 0.294 133 T C -0.532 174.280 174.700 0.186 0.000 1.159 133 T CA 0.105 62.346 62.100 0.235 0.000 1.008 133 T CB 2.090 71.149 68.868 0.318 0.000 1.289 133 T HN 1.331 nan 8.240 nan 0.000 0.514 134 G N 0.996 109.936 108.800 0.234 0.000 2.519 134 G HA2 0.576 4.536 3.960 0.001 0.000 0.292 134 G HA3 0.576 4.536 3.960 0.001 0.000 0.292 134 G C -1.820 173.293 174.900 0.355 0.000 1.507 134 G CA -0.492 44.763 45.100 0.257 0.000 0.806 134 G HN 0.967 nan 8.290 nan 0.000 0.523 135 F N -0.807 119.278 119.950 0.224 0.000 2.643 135 F HA 0.903 5.430 4.527 0.001 0.000 0.314 135 F C -0.479 175.471 175.800 0.250 0.000 1.096 135 F CA -1.301 56.852 58.000 0.254 0.000 0.953 135 F CB 1.717 40.976 39.000 0.430 0.000 1.345 135 F HN 0.486 nan 8.300 nan 0.000 0.468 136 S N 1.500 117.435 115.700 0.391 0.000 2.503 136 S HA 0.639 5.110 4.470 0.001 0.000 0.301 136 S C -0.675 174.208 174.600 0.471 0.000 1.087 136 S CA -0.705 57.663 58.200 0.279 0.000 1.042 136 S CB 1.453 64.772 63.200 0.199 0.000 1.043 136 S HN 0.565 nan 8.310 nan 0.000 0.489 137 I N 2.912 123.741 120.570 0.431 0.000 2.301 137 I HA 0.157 4.328 4.170 0.001 0.000 0.292 137 I C 1.547 177.834 176.117 0.283 0.000 1.046 137 I CA -0.177 61.366 61.300 0.406 0.000 1.282 137 I CB 1.209 39.452 38.000 0.405 0.000 1.409 137 I HN 0.812 nan 8.210 nan 0.000 0.484 138 T N 1.299 115.994 114.554 0.236 0.000 3.057 138 T HA 0.352 4.702 4.350 0.001 0.000 0.254 138 T C 0.709 175.480 174.700 0.118 0.000 1.094 138 T CA 0.208 62.406 62.100 0.163 0.000 1.088 138 T CB 0.453 69.408 68.868 0.146 0.000 0.934 138 T HN 0.712 nan 8.240 nan 0.000 0.497 139 G N -1.269 107.607 108.800 0.127 0.000 2.554 139 G HA2 0.595 4.556 3.960 0.001 0.000 0.306 139 G HA3 0.595 4.556 3.960 0.001 0.000 0.306 139 G C -0.453 174.462 174.900 0.025 0.000 1.320 139 G CA -0.184 44.941 45.100 0.042 0.000 0.800 139 G HN 1.160 nan 8.290 nan 0.000 0.481 140 G N -1.218 107.534 108.800 -0.081 0.000 2.525 140 G HA2 0.314 4.274 3.960 0.001 0.000 0.685 140 G HA3 0.314 4.274 3.960 0.001 0.000 0.685 140 G C -0.840 173.871 174.900 -0.314 0.000 1.285 140 G CA -0.400 44.653 45.100 -0.079 0.000 0.849 140 G HN 0.718 nan 8.290 nan 0.000 0.653 141 E N 1.302 121.421 120.200 -0.135 0.000 1.936 141 E HA 0.515 4.865 4.350 0.001 0.000 0.267 141 E C 0.370 176.920 176.600 -0.084 0.000 1.076 141 E CA -0.190 56.122 56.400 -0.147 0.000 0.870 141 E CB 0.290 29.954 29.700 -0.060 0.000 1.093 141 E HN 0.778 nan 8.360 nan 0.000 0.411 142 H N -1.035 118.008 119.070 -0.044 0.000 2.902 142 H HA 0.325 4.882 4.556 0.001 0.000 0.297 142 H C 0.031 175.313 175.328 -0.077 0.000 1.406 142 H CA -1.319 54.686 56.048 -0.072 0.000 1.134 142 H CB 0.509 30.231 29.762 -0.067 0.000 1.833 142 H HN 0.168 nan 8.280 nan 0.000 0.527 143 R N 0.637 121.202 120.500 0.108 0.000 2.317 143 R HA 0.323 4.664 4.340 0.001 0.000 0.208 143 R C -0.525 175.832 176.300 0.095 0.000 0.914 143 R CA -0.180 55.927 56.100 0.012 0.000 1.060 143 R CB -0.009 30.229 30.300 -0.103 0.000 1.015 143 R HN 0.340 nan 8.270 nan 0.000 0.498 144 L N 2.417 123.829 121.223 0.314 0.000 2.283 144 L HA 0.386 4.727 4.340 0.001 0.000 0.287 144 L C -0.159 176.860 176.870 0.249 0.000 1.073 144 L CA -0.706 54.275 54.840 0.235 0.000 0.822 144 L CB 0.711 42.829 42.059 0.098 0.000 1.186 144 L HN -0.055 nan 8.230 nan 0.000 0.436 145 R N 2.349 122.950 120.500 0.169 0.000 2.393 145 R HA 0.279 4.620 4.340 0.001 0.000 0.310 145 R C 0.024 176.416 176.300 0.153 0.000 0.968 145 R CA -0.616 55.560 56.100 0.127 0.000 0.867 145 R CB 0.585 30.928 30.300 0.071 0.000 1.124 145 R HN 0.565 nan 8.270 nan 0.000 0.450 146 N N 1.198 119.987 118.700 0.149 0.000 2.727 146 N HA -0.317 4.423 4.740 0.001 0.000 0.249 146 N C -1.328 174.275 175.510 0.155 0.000 1.048 146 N CA 0.583 53.712 53.050 0.132 0.000 0.714 146 N CB -1.043 37.495 38.487 0.086 0.000 0.959 146 N HN 0.501 nan 8.380 nan 0.000 0.544 147 Y N 1.599 121.948 120.300 0.081 0.000 2.335 147 Y HA 0.337 4.887 4.550 0.001 0.000 0.331 147 Y C 0.323 176.220 175.900 -0.004 0.000 1.094 147 Y CA 0.099 58.228 58.100 0.047 0.000 1.253 147 Y CB 0.707 39.195 38.460 0.047 0.000 1.203 147 Y HN 0.051 nan 8.280 nan 0.000 0.508 148 K N 4.365 124.480 120.400 -0.474 0.000 2.501 148 K HA 0.567 4.887 4.320 0.001 0.000 0.252 148 K C -1.586 174.676 176.600 -0.563 0.000 0.934 148 K CA -0.592 55.482 56.287 -0.355 0.000 0.797 148 K CB 1.325 33.762 32.500 -0.105 0.000 1.270 148 K HN 0.754 nan 8.250 nan 0.000 0.431 149 S N 1.056 116.466 115.700 -0.482 0.000 2.632 149 S HA 0.752 5.223 4.470 0.001 0.000 0.289 149 S C -1.150 173.445 174.600 -0.008 0.000 1.115 149 S CA -0.688 57.371 58.200 -0.234 0.000 0.889 149 S CB 1.976 65.061 63.200 -0.192 0.000 1.116 149 S HN 0.249 nan 8.310 nan 0.000 0.486 150 V N 1.184 121.194 119.914 0.160 0.000 2.760 150 V HA 0.664 4.784 4.120 0.001 0.000 0.309 150 V C -0.719 175.551 176.094 0.293 0.000 1.077 150 V CA -0.437 61.967 62.300 0.173 0.000 0.910 150 V CB 2.174 34.052 31.823 0.092 0.000 1.008 150 V HN 1.082 nan 8.190 nan 0.000 0.424 151 T N 2.918 117.623 114.554 0.251 0.000 2.812 151 T HA 0.682 5.033 4.350 0.001 0.000 0.282 151 T C -0.206 174.609 174.700 0.192 0.000 0.990 151 T CA -0.527 61.745 62.100 0.287 0.000 0.960 151 T CB 1.609 70.652 68.868 0.293 0.000 0.948 151 T HN 0.920 nan 8.240 nan 0.000 0.438 152 T N -0.359 114.316 114.554 0.202 0.000 2.893 152 T HA 0.775 5.126 4.350 0.001 0.000 0.291 152 T C -0.772 173.828 174.700 -0.167 0.000 1.028 152 T CA -0.778 61.302 62.100 -0.034 0.000 0.995 152 T CB 1.422 70.326 68.868 0.060 0.000 1.051 152 T HN 0.301 nan 8.240 nan 0.000 0.470 153 V N 3.748 123.387 119.914 -0.458 0.000 2.444 153 V HA 0.501 4.621 4.120 0.001 0.000 0.294 153 V C -0.686 175.077 176.094 -0.552 0.000 1.022 153 V CA -0.737 61.383 62.300 -0.300 0.000 0.850 153 V CB 1.227 33.024 31.823 -0.043 0.000 0.992 153 V HN 0.944 nan 8.190 nan 0.000 0.426 154 H N 3.730 122.806 119.070 0.011 0.000 2.690 154 H HA 0.530 5.086 4.556 0.001 0.000 0.368 154 H C -0.530 174.748 175.328 -0.083 0.000 1.150 154 H CA -0.772 55.240 56.048 -0.060 0.000 1.174 154 H CB 2.689 32.459 29.762 0.013 0.000 1.684 154 H HN 0.544 nan 8.280 nan 0.000 0.538 155 R N 2.245 122.662 120.500 -0.138 0.000 2.368 155 R HA 0.412 4.752 4.340 0.001 0.000 0.302 155 R C -1.431 174.556 176.300 -0.520 0.000 1.002 155 R CA -0.349 55.625 56.100 -0.210 0.000 0.929 155 R CB 0.604 30.781 30.300 -0.205 0.000 1.073 155 R HN 0.293 nan 8.270 nan 0.000 0.464 156 F N 1.303 120.911 119.950 -0.569 0.000 2.577 156 F HA 0.419 4.947 4.527 0.001 0.000 0.318 156 F C 0.186 175.497 175.800 -0.816 0.000 1.065 156 F CA -0.545 56.895 58.000 -0.934 0.000 0.929 156 F CB 2.267 40.062 39.000 -2.008 0.000 1.237 156 F HN 0.594 nan 8.300 nan 0.000 0.468 166 W N 5.168 126.540 121.300 0.120 0.000 3.017 166 W HA 0.876 5.537 4.660 0.001 0.000 0.341 166 W C -1.538 175.052 176.519 0.119 0.000 1.180 166 W CA -0.781 56.599 57.345 0.058 0.000 1.097 166 W CB 1.115 30.541 29.460 -0.057 0.000 1.468 166 W HN 0.233 nan 8.180 nan 0.000 0.584 167 T N 1.710 116.384 114.554 0.200 0.000 2.887 167 T HA 0.602 4.952 4.350 0.001 0.000 0.288 167 T C -1.284 173.560 174.700 0.239 0.000 1.021 167 T CA -0.580 61.616 62.100 0.159 0.000 1.000 167 T CB 1.752 70.689 68.868 0.115 0.000 1.034 167 T HN 0.402 nan 8.240 nan 0.000 0.467 168 V N 2.914 123.004 119.914 0.293 0.000 2.540 168 V HA 0.513 4.633 4.120 0.001 0.000 0.302 168 V C -0.409 175.860 176.094 0.293 0.000 1.035 168 V CA -0.721 61.742 62.300 0.272 0.000 0.873 168 V CB 1.967 33.961 31.823 0.285 0.000 0.992 168 V HN 0.710 nan 8.190 nan 0.000 0.428 169 V N 6.377 126.413 119.914 0.203 0.000 2.435 169 V HA 0.503 4.623 4.120 0.001 0.000 0.290 169 V C -0.167 176.038 176.094 0.185 0.000 1.030 169 V CA -0.477 61.938 62.300 0.192 0.000 0.881 169 V CB 1.641 33.537 31.823 0.123 0.000 0.983 169 V HN 0.608 nan 8.190 nan 0.000 0.445 170 L N 4.334 125.683 121.223 0.209 0.000 2.325 170 L HA 0.715 5.056 4.340 0.001 0.000 0.278 170 L C -0.227 176.667 176.870 0.040 0.000 1.023 170 L CA -0.364 54.501 54.840 0.041 0.000 0.811 170 L CB 1.889 43.870 42.059 -0.131 0.000 1.249 170 L HN 0.696 nan 8.230 nan 0.000 0.431 171 E N 1.861 122.079 120.200 0.030 0.000 2.278 171 E HA 0.496 4.846 4.350 0.001 0.000 0.272 171 E C -1.392 175.325 176.600 0.195 0.000 0.890 171 E CA -0.420 56.092 56.400 0.187 0.000 0.770 171 E CB 1.996 31.840 29.700 0.240 0.000 1.212 171 E HN 0.640 nan 8.360 nan 0.000 0.415 172 S N 2.658 118.557 115.700 0.331 0.000 2.671 172 S HA 0.799 5.270 4.470 0.001 0.000 0.299 172 S C -1.050 173.689 174.600 0.230 0.000 1.116 172 S CA -0.690 57.679 58.200 0.282 0.000 0.912 172 S CB 1.082 64.563 63.200 0.470 0.000 1.130 172 S HN 0.571 nan 8.310 nan 0.000 0.501 173 Y N -1.960 118.276 120.300 -0.106 0.000 2.625 173 Y HA 0.857 5.407 4.550 0.001 0.000 0.338 173 Y C -1.277 174.178 175.900 -0.742 0.000 1.123 173 Y CA -1.452 56.383 58.100 -0.442 0.000 1.046 173 Y CB 0.933 39.047 38.460 -0.576 0.000 1.299 173 Y HN 0.729 nan 8.280 nan 0.000 0.464 174 V N 2.288 121.812 119.914 -0.650 0.000 2.823 174 V HA 0.920 5.040 4.120 0.001 0.000 0.312 174 V C -1.629 174.354 176.094 -0.185 0.000 1.072 174 V CA -0.592 61.391 62.300 -0.528 0.000 0.937 174 V CB 1.784 33.229 31.823 -0.630 0.000 1.013 174 V HN 1.080 nan 8.190 nan 0.000 0.430 175 V N 3.972 123.889 119.914 0.005 0.000 3.242 175 V HA 0.580 4.701 4.120 0.001 0.000 0.298 175 V C -1.401 174.753 176.094 0.101 0.000 1.352 175 V CA -0.657 61.714 62.300 0.119 0.000 1.052 175 V CB 2.610 34.623 31.823 0.317 0.000 1.101 175 V HN 1.020 nan 8.190 nan 0.000 0.446 176 D N 2.018 122.480 120.400 0.103 0.000 2.339 176 D HA 0.381 5.022 4.640 0.001 0.000 0.245 176 D C -0.064 176.285 176.300 0.081 0.000 1.115 176 D CA 0.347 54.392 54.000 0.075 0.000 0.917 176 D CB 1.691 42.530 40.800 0.065 0.000 1.192 176 D HN 0.763 nan 8.370 nan 0.000 0.428 177 V N -0.408 119.543 119.914 0.061 0.000 2.465 177 V HA 0.436 4.557 4.120 0.001 0.000 0.279 177 V C -2.449 173.667 176.094 0.036 0.000 1.045 177 V CA -1.801 60.532 62.300 0.054 0.000 0.938 177 V CB 0.997 32.850 31.823 0.050 0.000 0.986 177 V HN 0.298 nan 8.190 nan 0.000 0.467 178 P HA 0.137 nan 4.420 nan 0.000 0.263 178 P C 0.109 177.412 177.300 0.006 0.000 1.276 178 P CA 0.116 63.221 63.100 0.009 0.000 0.986 178 P CB -0.032 31.662 31.700 -0.009 0.000 1.105 179 E N 2.473 122.678 120.200 0.008 0.000 3.311 179 E HA -0.125 4.225 4.350 0.001 0.000 0.264 179 E C 1.433 178.033 176.600 -0.000 0.000 0.875 179 E CA 2.047 58.450 56.400 0.006 0.000 0.969 179 E CB -0.145 29.558 29.700 0.005 0.000 0.910 179 E HN 0.792 nan 8.360 nan 0.000 0.548 180 G N 3.649 112.450 108.800 0.001 0.000 2.349 180 G HA2 -0.253 3.708 3.960 0.001 0.000 0.213 180 G HA3 -0.253 3.708 3.960 0.001 0.000 0.213 180 G C 0.334 175.233 174.900 -0.002 0.000 1.044 180 G CA 0.100 45.199 45.100 -0.003 0.000 0.633 180 G HN 0.522 nan 8.290 nan 0.000 0.506 181 N N 0.732 119.432 118.700 -0.001 0.000 2.430 181 N HA 0.648 5.388 4.740 0.001 0.000 0.298 181 N C 0.327 175.846 175.510 0.015 0.000 1.130 181 N CA 0.339 53.391 53.050 0.003 0.000 0.894 181 N CB 1.616 40.100 38.487 -0.006 0.000 1.209 181 N HN 0.588 nan 8.380 nan 0.000 0.503 182 S N -0.124 115.588 115.700 0.021 0.000 2.603 182 S HA 0.083 4.554 4.470 0.001 0.000 0.268 182 S C 1.149 175.774 174.600 0.042 0.000 1.317 182 S CA -0.384 57.834 58.200 0.029 0.000 1.012 182 S CB 1.106 64.324 63.200 0.029 0.000 0.926 182 S HN 0.738 nan 8.310 nan 0.000 0.539 183 E N 1.122 121.349 120.200 0.045 0.000 2.077 183 E HA -0.225 4.126 4.350 0.001 0.000 0.193 183 E C 1.365 178.009 176.600 0.073 0.000 0.989 183 E CA 1.634 58.069 56.400 0.059 0.000 0.800 183 E CB -0.570 29.159 29.700 0.048 0.000 0.746 183 E HN 0.750 nan 8.360 nan 0.000 0.452 184 E N 0.834 121.070 120.200 0.060 0.000 2.085 184 E HA -0.186 4.165 4.350 0.001 0.000 0.194 184 E C 1.665 178.315 176.600 0.082 0.000 0.994 184 E CA 1.641 58.081 56.400 0.065 0.000 0.801 184 E CB -0.172 29.557 29.700 0.049 0.000 0.743 184 E HN 0.403 nan 8.360 nan 0.000 0.453 185 D N -0.773 119.672 120.400 0.075 0.000 2.183 185 D HA -0.048 4.592 4.640 0.001 0.000 0.203 185 D C 1.686 178.061 176.300 0.125 0.000 0.969 185 D CA 1.097 55.149 54.000 0.087 0.000 0.842 185 D CB -0.286 40.548 40.800 0.057 0.000 0.957 185 D HN 0.133 nan 8.370 nan 0.000 0.484 186 T N 0.245 114.869 114.554 0.117 0.000 2.857 186 T HA -0.076 4.275 4.350 0.001 0.000 0.266 186 T C 1.905 176.738 174.700 0.222 0.000 1.048 186 T CA 0.565 62.755 62.100 0.149 0.000 1.139 186 T CB 0.234 69.177 68.868 0.125 0.000 0.874 186 T HN 0.101 nan 8.240 nan 0.000 0.455 187 R N 0.453 121.077 120.500 0.205 0.000 2.075 187 R HA -0.020 4.321 4.340 0.001 0.000 0.232 187 R C 2.348 178.779 176.300 0.218 0.000 1.126 187 R CA 0.910 57.165 56.100 0.258 0.000 0.963 187 R CB -0.463 29.948 30.300 0.184 0.000 0.858 187 R HN 0.238 nan 8.270 nan 0.000 0.435 188 L N 0.693 122.015 121.223 0.165 0.000 1.990 188 L HA -0.198 4.142 4.340 0.001 0.000 0.213 188 L C 2.037 178.983 176.870 0.126 0.000 1.072 188 L CA 1.853 56.772 54.840 0.131 0.000 0.755 188 L CB -0.990 41.138 42.059 0.116 0.000 0.889 188 L HN 0.197 nan 8.230 nan 0.000 0.432 189 F N 0.047 120.018 119.950 0.035 0.000 2.069 189 F HA -0.244 4.283 4.527 0.001 0.000 0.298 189 F C 2.272 178.065 175.800 -0.011 0.000 1.113 189 F CA 2.035 60.039 58.000 0.006 0.000 1.214 189 F CB -0.623 38.367 39.000 -0.016 0.000 0.978 189 F HN 0.161 nan 8.300 nan 0.000 0.474 190 A N -0.267 122.598 122.820 0.076 0.000 1.897 190 A HA -0.133 4.188 4.320 0.001 0.000 0.215 190 A C 1.925 179.431 177.584 -0.131 0.000 1.181 190 A CA 1.696 53.645 52.037 -0.145 0.000 0.620 190 A CB -0.993 17.792 19.000 -0.359 0.000 0.821 190 A HN 0.425 nan 8.150 nan 0.000 0.443 191 D N -0.221 120.213 120.400 0.056 0.000 2.123 191 D HA -0.113 4.528 4.640 0.001 0.000 0.196 191 D C 2.001 178.307 176.300 0.010 0.000 0.992 191 D CA 1.951 56.024 54.000 0.122 0.000 0.833 191 D CB -0.657 40.232 40.800 0.148 0.000 0.954 191 D HN 0.410 nan 8.370 nan 0.000 0.455 192 T N 0.262 114.777 114.554 -0.065 0.000 2.737 192 T HA -0.083 4.267 4.350 0.001 0.000 0.265 192 T C 2.264 176.880 174.700 -0.141 0.000 1.038 192 T CA 0.802 62.841 62.100 -0.102 0.000 1.144 192 T CB -0.382 68.413 68.868 -0.122 0.000 0.866 192 T HN -0.030 nan 8.240 nan 0.000 0.434 193 V N 1.441 121.221 119.914 -0.224 0.000 2.287 193 V HA -0.161 3.959 4.120 0.001 0.000 0.248 193 V C 2.390 178.441 176.094 -0.072 0.000 1.053 193 V CA 1.566 63.776 62.300 -0.149 0.000 1.027 193 V CB -0.624 31.060 31.823 -0.232 0.000 0.646 193 V HN 0.471 nan 8.190 nan 0.000 0.447 194 I N -0.366 120.186 120.570 -0.030 0.000 2.252 194 I HA -0.242 3.929 4.170 0.001 0.000 0.245 194 I C 2.720 178.870 176.117 0.056 0.000 1.102 194 I CA 1.717 63.056 61.300 0.065 0.000 1.385 194 I CB -0.345 37.740 38.000 0.141 0.000 1.064 194 I HN 0.227 nan 8.210 nan 0.000 0.414 195 R N 1.478 121.989 120.500 0.018 0.000 2.073 195 R HA -0.145 4.195 4.340 0.001 0.000 0.234 195 R C 2.209 178.485 176.300 -0.040 0.000 1.134 195 R CA 1.583 57.686 56.100 0.005 0.000 0.952 195 R CB -0.539 29.755 30.300 -0.010 0.000 0.850 195 R HN 0.239 nan 8.270 nan 0.000 0.433 196 L N 0.750 121.896 121.223 -0.130 0.000 2.043 196 L HA -0.251 4.089 4.340 0.001 0.000 0.212 196 L C 1.994 178.809 176.870 -0.092 0.000 1.075 196 L CA 1.515 56.209 54.840 -0.244 0.000 0.752 196 L CB -0.699 41.000 42.059 -0.600 0.000 0.891 196 L HN 0.305 nan 8.230 nan 0.000 0.432 197 N N 0.144 118.833 118.700 -0.018 0.000 2.120 197 N HA -0.150 4.590 4.740 0.001 0.000 0.188 197 N C 1.918 177.560 175.510 0.220 0.000 1.024 197 N CA 1.310 54.420 53.050 0.100 0.000 0.852 197 N CB -0.389 38.172 38.487 0.122 0.000 1.003 197 N HN 0.312 nan 8.380 nan 0.000 0.424 198 L N 0.930 122.247 121.223 0.156 0.000 2.156 198 L HA -0.097 4.243 4.340 0.001 0.000 0.208 198 L C 2.253 179.176 176.870 0.088 0.000 1.095 198 L CA 0.837 55.757 54.840 0.134 0.000 0.770 198 L CB -0.355 41.768 42.059 0.107 0.000 0.914 198 L HN 0.174 nan 8.230 nan 0.000 0.439 199 Q N 0.096 119.930 119.800 0.056 0.000 2.124 199 Q HA -0.246 4.095 4.340 0.001 0.000 0.202 199 Q C 2.174 178.210 176.000 0.060 0.000 0.977 199 Q CA 1.438 57.265 55.803 0.039 0.000 0.850 199 Q CB -0.095 28.643 28.738 -0.000 0.000 0.901 199 Q HN 0.369 nan 8.270 nan 0.000 0.429 200 K N 0.667 121.119 120.400 0.087 0.000 2.057 200 K HA -0.168 4.153 4.320 0.001 0.000 0.206 200 K C 2.051 178.723 176.600 0.121 0.000 1.050 200 K CA 0.730 57.080 56.287 0.104 0.000 0.935 200 K CB -0.075 32.494 32.500 0.114 0.000 0.715 200 K HN 0.088 nan 8.250 nan 0.000 0.439 201 L N 1.093 122.412 121.223 0.161 0.000 2.012 201 L HA -0.139 4.202 4.340 0.001 0.000 0.210 201 L C 2.172 179.061 176.870 0.031 0.000 1.073 201 L CA 2.172 57.053 54.840 0.067 0.000 0.748 201 L CB -0.821 41.204 42.059 -0.056 0.000 0.891 201 L HN 0.216 nan 8.230 nan 0.000 0.431 202 A N -0.663 122.184 122.820 0.045 0.000 1.892 202 A HA -0.277 4.043 4.320 0.001 0.000 0.218 202 A C 2.513 180.129 177.584 0.052 0.000 1.188 202 A CA 2.689 54.755 52.037 0.048 0.000 0.631 202 A CB -1.331 17.701 19.000 0.054 0.000 0.822 202 A HN 0.703 nan 8.150 nan 0.000 0.447 203 S N -0.097 115.633 115.700 0.051 0.000 2.368 203 S HA -0.100 4.370 4.470 0.001 0.000 0.224 203 S C 1.894 176.518 174.600 0.040 0.000 1.029 203 S CA 1.249 59.476 58.200 0.045 0.000 0.988 203 S CB -0.634 62.588 63.200 0.038 0.000 0.838 203 S HN 0.404 nan 8.310 nan 0.000 0.462 204 I N 3.228 123.824 120.570 0.042 0.000 2.127 204 I HA -0.176 3.995 4.170 0.001 0.000 0.241 204 I C 3.091 179.226 176.117 0.029 0.000 1.075 204 I CA 2.168 63.489 61.300 0.035 0.000 1.334 204 I CB -2.097 35.931 38.000 0.046 0.000 1.040 204 I HN 0.602 nan 8.210 nan 0.000 0.405 205 T N -1.644 112.926 114.554 0.027 0.000 2.904 205 T HA -0.115 4.236 4.350 0.001 0.000 0.267 205 T C 1.642 176.367 174.700 0.042 0.000 1.059 205 T CA 0.964 63.080 62.100 0.027 0.000 1.137 205 T CB -0.438 68.440 68.868 0.017 0.000 0.879 205 T HN 0.378 nan 8.240 nan 0.000 0.467 206 E N 1.538 121.770 120.200 0.053 0.000 2.150 206 E HA 0.071 4.422 4.350 0.001 0.000 0.193 206 E C 2.510 179.140 176.600 0.050 0.000 0.985 206 E CA 0.865 57.304 56.400 0.066 0.000 0.814 206 E CB -0.302 29.447 29.700 0.083 0.000 0.752 206 E HN 0.700 nan 8.360 nan 0.000 0.466 207 A N 0.706 123.549 122.820 0.038 0.000 2.015 207 A HA -0.115 4.205 4.320 0.001 0.000 0.219 207 A C 2.033 179.633 177.584 0.027 0.000 1.163 207 A CA 0.890 52.945 52.037 0.029 0.000 0.646 207 A CB -0.339 18.675 19.000 0.022 0.000 0.806 207 A HN 0.148 nan 8.150 nan 0.000 0.448 208 M N -0.862 118.756 119.600 0.029 0.000 2.374 208 M HA -0.042 4.438 4.480 0.001 0.000 0.264 208 M C 0.437 176.753 176.300 0.027 0.000 1.067 208 M CA 0.772 56.087 55.300 0.025 0.000 1.103 208 M CB -0.068 32.546 32.600 0.024 0.000 1.402 208 M HN 0.337 nan 8.290 nan 0.000 0.444 209 N N 0.000 118.720 118.700 0.034 0.000 1.763 209 N HA 0.000 4.741 4.740 0.001 0.000 0.220 209 N CA 0.000 53.070 53.050 0.033 0.000 0.885 209 N CB 0.000 38.510 38.487 0.038 0.000 1.341 209 N HN 0.000 nan 8.380 nan 0.000 0.667