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 2vno_1_A DATA FIRST_RESID 39 DATA SEQUENCE SRDVYLSDLD WLNATHGDDT KSKIVQKNHP FTPGNNNQST KISLKMEDGS DATA SEQUENCE ISEFEKGLGT IAGSPSTITY DISGAGVTKF FSYLGIDRSA NPINEQYAKV DATA SEQUENCE DKIEVVVDGK VIYSTINQFP NGLTYETPAI KVDLNIPENA KRLQLKSYAG DATA SEQUENCE EKTWGDEVVY ADAKFTAKGD F 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 39 S HA 0.000 nan 4.470 nan 0.000 0.327 39 S C 0.000 174.605 174.600 0.009 0.000 1.055 39 S CA 0.000 58.202 58.200 0.002 0.000 1.107 39 S CB 0.000 63.203 63.200 0.004 0.000 0.593 40 R N 0.160 120.675 120.500 0.024 0.000 2.799 40 R HA 0.710 5.017 4.340 -0.055 0.000 0.270 40 R C -2.148 174.171 176.300 0.032 0.000 1.010 40 R CA -0.725 55.389 56.100 0.023 0.000 0.916 40 R CB 1.004 31.325 30.300 0.036 0.000 1.228 40 R HN 0.600 nan 8.270 nan 0.000 0.469 41 D N 1.037 121.425 120.400 -0.019 0.000 2.168 41 D HA 0.457 5.064 4.640 -0.055 0.000 0.246 41 D C -0.702 175.536 176.300 -0.104 0.000 1.050 41 D CA -0.444 53.511 54.000 -0.074 0.000 0.857 41 D CB 2.257 42.944 40.800 -0.189 0.000 1.169 41 D HN 0.265 nan 8.370 nan 0.000 0.453 42 V N 2.929 122.793 119.914 -0.084 0.000 2.525 42 V HA 0.193 4.279 4.120 -0.055 0.000 0.299 42 V C -0.664 175.297 176.094 -0.222 0.000 1.034 42 V CA -0.940 61.306 62.300 -0.091 0.000 0.863 42 V CB 0.919 32.756 31.823 0.023 0.000 0.999 42 V HN 0.388 nan 8.190 nan 0.000 0.423 43 Y N 3.751 124.003 120.300 -0.079 0.000 2.610 43 Y HA 0.102 4.618 4.550 -0.056 0.000 0.332 43 Y C 1.245 177.016 175.900 -0.215 0.000 1.201 43 Y CA -0.142 57.881 58.100 -0.128 0.000 1.465 43 Y CB 0.470 38.894 38.460 -0.061 0.000 1.283 43 Y HN 0.508 nan 8.280 nan 0.000 0.563 44 L N 1.752 122.872 121.223 -0.171 0.000 2.079 44 L HA -0.254 4.053 4.340 -0.055 0.000 0.210 44 L C 2.296 179.167 176.870 0.001 0.000 1.081 44 L CA 2.106 56.749 54.840 -0.328 0.000 0.752 44 L CB -1.049 40.721 42.059 -0.482 0.000 0.896 44 L HN 0.797 nan 8.230 nan 0.000 0.433 45 S N -2.123 113.635 115.700 0.098 0.000 2.507 45 S HA -0.093 4.344 4.470 -0.055 0.000 0.235 45 S C 1.204 175.845 174.600 0.070 0.000 0.988 45 S CA 0.836 59.115 58.200 0.131 0.000 0.944 45 S CB -0.346 62.922 63.200 0.113 0.000 0.762 45 S HN 0.405 nan 8.310 nan 0.000 0.526 46 D N 0.991 121.427 120.400 0.060 0.000 2.342 46 D HA 0.375 4.982 4.640 -0.055 0.000 0.221 46 D C -0.055 176.237 176.300 -0.014 0.000 1.101 46 D CA 0.116 54.135 54.000 0.031 0.000 0.837 46 D CB 0.302 41.144 40.800 0.071 0.000 0.938 46 D HN 0.418 nan 8.370 nan 0.000 0.508 47 L N 0.236 121.455 121.223 -0.007 0.000 2.323 47 L HA 0.355 4.662 4.340 -0.055 0.000 0.265 47 L C -0.117 176.776 176.870 0.038 0.000 1.012 47 L CA -1.043 53.800 54.840 0.006 0.000 0.820 47 L CB 2.192 44.238 42.059 -0.021 0.000 1.334 47 L HN -0.322 nan 8.230 nan 0.000 0.427 48 D N 0.675 121.064 120.400 -0.019 0.000 2.210 48 D HA 0.255 4.862 4.640 -0.055 0.000 0.249 48 D C -0.706 175.544 176.300 -0.084 0.000 1.078 48 D CA -0.114 53.761 54.000 -0.208 0.000 0.875 48 D CB 1.213 41.888 40.800 -0.209 0.000 1.175 48 D HN 0.226 nan 8.370 nan 0.000 0.440 49 W N 1.946 123.169 121.300 -0.128 0.000 2.283 49 W HA 0.303 4.935 4.660 -0.047 0.000 0.341 49 W C 1.016 177.409 176.519 -0.209 0.000 1.206 49 W CA -1.032 56.044 57.345 -0.448 0.000 1.294 49 W CB 0.011 29.077 29.460 -0.657 0.000 1.154 49 W HN 0.223 nan 8.180 nan 0.000 0.613 50 L N 1.353 122.637 121.223 0.102 0.000 2.056 50 L HA 0.133 4.440 4.340 -0.055 0.000 0.207 50 L C -0.123 176.850 176.870 0.172 0.000 1.078 50 L CA 1.725 56.629 54.840 0.107 0.000 0.749 50 L CB -0.769 41.319 42.059 0.048 0.000 0.901 50 L HN 0.570 nan 8.230 nan 0.000 0.433 51 N N -1.582 117.187 118.700 0.116 0.000 2.710 51 N HA 0.622 5.329 4.740 -0.055 0.000 0.257 51 N C -1.728 173.528 175.510 -0.424 0.000 1.327 51 N CA 0.146 53.193 53.050 -0.006 0.000 0.861 51 N CB 1.980 40.437 38.487 -0.051 0.000 1.532 51 N HN 0.040 nan 8.380 nan 0.000 0.499 52 A N 0.565 123.044 122.820 -0.568 0.000 2.547 52 A HA 0.548 4.835 4.320 -0.055 0.000 0.279 52 A C -0.292 177.056 177.584 -0.393 0.000 1.088 52 A CA -0.561 50.997 52.037 -0.800 0.000 0.796 52 A CB 0.332 18.233 19.000 -1.831 0.000 1.308 52 A HN 0.546 nan 8.150 nan 0.000 0.415 53 T N 0.129 114.511 114.554 -0.285 0.000 2.952 53 T HA 0.881 5.198 4.350 -0.055 0.000 0.286 53 T C -0.154 174.444 174.700 -0.171 0.000 1.024 53 T CA -0.309 61.646 62.100 -0.241 0.000 1.029 53 T CB 1.217 69.947 68.868 -0.229 0.000 1.094 53 T HN 1.303 nan 8.240 nan 0.000 0.515 54 H N -2.262 116.725 119.070 -0.139 0.000 2.960 54 H HA 0.701 5.223 4.556 -0.056 0.000 0.338 54 H C 0.702 175.922 175.328 -0.181 0.000 1.261 54 H CA -0.903 55.028 56.048 -0.194 0.000 1.136 54 H CB 1.004 30.604 29.762 -0.271 0.000 1.875 54 H HN 0.778 nan 8.280 nan 0.000 0.550 55 G N -0.795 107.986 108.800 -0.031 0.000 3.189 55 G HA2 -0.006 3.921 3.960 -0.055 0.000 0.225 55 G HA3 -0.006 3.921 3.960 -0.055 0.000 0.225 55 G C -0.142 174.780 174.900 0.036 0.000 1.159 55 G CA 0.052 45.123 45.100 -0.047 0.000 0.763 55 G HN 0.713 nan 8.290 nan 0.000 0.549 56 D N 0.409 120.933 120.400 0.207 0.000 2.372 56 D HA 0.017 4.624 4.640 -0.055 0.000 0.243 56 D C 0.297 176.721 176.300 0.207 0.000 1.121 56 D CA -0.274 53.818 54.000 0.152 0.000 0.898 56 D CB 1.083 41.930 40.800 0.079 0.000 1.202 56 D HN -0.021 nan 8.370 nan 0.000 0.428 57 D N 1.292 121.783 120.400 0.150 0.000 2.224 57 D HA -0.068 4.539 4.640 -0.055 0.000 0.205 57 D C 0.229 176.611 176.300 0.136 0.000 0.965 57 D CA 0.888 54.959 54.000 0.118 0.000 0.852 57 D CB 0.147 41.007 40.800 0.099 0.000 0.947 57 D HN 0.289 nan 8.370 nan 0.000 0.494 58 T N 2.460 117.123 114.554 0.182 0.000 2.782 58 T HA 0.099 4.416 4.350 -0.055 0.000 0.298 58 T C 1.214 176.067 174.700 0.255 0.000 0.944 58 T CA -0.439 61.762 62.100 0.168 0.000 1.001 58 T CB 1.282 70.229 68.868 0.131 0.000 0.932 58 T HN -0.192 nan 8.240 nan 0.000 0.524 59 K N 1.708 122.218 120.400 0.183 0.000 2.439 59 K HA -0.019 4.268 4.320 -0.055 0.000 0.197 59 K C 2.335 179.053 176.600 0.197 0.000 1.041 59 K CA 0.452 56.853 56.287 0.189 0.000 0.970 59 K CB -0.226 32.309 32.500 0.060 0.000 0.773 59 K HN 0.673 nan 8.250 nan 0.000 0.479 60 S N 0.188 115.972 115.700 0.140 0.000 2.453 60 S HA -0.022 4.415 4.470 -0.055 0.000 0.231 60 S C 0.803 175.463 174.600 0.100 0.000 1.005 60 S CA 0.327 58.588 58.200 0.102 0.000 0.949 60 S CB -0.096 63.139 63.200 0.059 0.000 0.774 60 S HN 0.142 nan 8.310 nan 0.000 0.510 61 K N 1.803 122.276 120.400 0.123 0.000 2.319 61 K HA 0.421 4.708 4.320 -0.055 0.000 0.265 61 K C 0.102 176.759 176.600 0.093 0.000 1.000 61 K CA -0.012 56.269 56.287 -0.009 0.000 0.943 61 K CB 0.438 32.896 32.500 -0.069 0.000 0.950 61 K HN 0.498 nan 8.250 nan 0.000 0.485 62 I N -2.396 118.115 120.570 -0.098 0.000 2.828 62 I HA 0.315 4.452 4.170 -0.055 0.000 0.302 62 I C -0.177 175.993 176.117 0.089 0.000 1.101 62 I CA -1.504 59.873 61.300 0.129 0.000 1.031 62 I CB 1.594 39.692 38.000 0.162 0.000 1.231 62 I HN 0.126 nan 8.210 nan 0.000 0.427 63 V N 3.724 123.818 119.914 0.299 0.000 2.694 63 V HA -0.002 4.085 4.120 -0.055 0.000 0.306 63 V C 0.414 176.686 176.094 0.297 0.000 1.054 63 V CA 0.214 62.671 62.300 0.261 0.000 1.161 63 V CB 0.274 32.029 31.823 -0.112 0.000 0.916 63 V HN 0.675 nan 8.190 nan 0.000 0.490 64 Q N 3.715 123.677 119.800 0.269 0.000 2.245 64 Q HA 0.443 4.749 4.340 -0.055 0.000 0.256 64 Q C -0.556 175.645 176.000 0.335 0.000 0.942 64 Q CA -0.591 55.349 55.803 0.228 0.000 0.896 64 Q CB 2.031 30.845 28.738 0.127 0.000 1.272 64 Q HN 0.606 nan 8.270 nan 0.000 0.442 65 K N 2.559 123.149 120.400 0.316 0.000 2.234 65 K HA 0.238 4.525 4.320 -0.055 0.000 0.277 65 K C -0.182 176.602 176.600 0.306 0.000 1.038 65 K CA -0.398 56.060 56.287 0.284 0.000 0.888 65 K CB 0.731 33.347 32.500 0.193 0.000 1.091 65 K HN 0.509 nan 8.250 nan 0.000 0.467 66 N N 1.695 120.501 118.700 0.177 0.000 2.782 66 N HA -0.182 4.525 4.740 -0.055 0.000 0.251 66 N C -1.107 174.290 175.510 -0.189 0.000 1.101 66 N CA 1.155 54.205 53.050 0.001 0.000 0.764 66 N CB -1.523 36.909 38.487 -0.092 0.000 1.122 66 N HN 0.662 nan 8.380 nan 0.000 0.561 67 H N -2.015 117.097 119.070 0.070 0.000 3.016 67 H HA 0.546 5.068 4.556 -0.056 0.000 0.362 67 H C -2.459 172.919 175.328 0.084 0.000 1.233 67 H CA -1.317 54.767 56.048 0.059 0.000 1.124 67 H CB 1.544 31.324 29.762 0.030 0.000 1.850 67 H HN -0.172 nan 8.280 nan 0.000 0.549 68 P HA 0.028 nan 4.420 nan 0.000 0.274 68 P C 0.536 177.955 177.300 0.198 0.000 1.256 68 P CA -0.288 62.925 63.100 0.188 0.000 0.795 68 P CB 0.920 32.712 31.700 0.152 0.000 1.038 69 F N 0.817 120.798 119.950 0.053 0.000 2.060 69 F HA -0.200 4.301 4.527 -0.045 0.000 0.295 69 F C 2.154 177.949 175.800 -0.009 0.000 1.120 69 F CA 2.284 60.288 58.000 0.007 0.000 1.205 69 F CB -0.938 38.043 39.000 -0.032 0.000 0.986 69 F HN 0.178 nan 8.300 nan 0.000 0.470 70 T N 1.563 116.263 114.554 0.242 0.000 2.668 70 T HA -0.082 4.235 4.350 -0.055 0.000 0.262 70 T C -0.577 174.119 174.700 -0.006 0.000 1.045 70 T CA 1.943 64.109 62.100 0.110 0.000 1.152 70 T CB -1.357 67.614 68.868 0.172 0.000 0.864 70 T HN 0.166 nan 8.240 nan 0.000 0.419 71 P HA -0.005 nan 4.420 nan 0.000 0.217 71 P C 1.693 178.977 177.300 -0.027 0.000 1.150 71 P CA 1.063 64.177 63.100 0.023 0.000 0.832 71 P CB -0.514 31.228 31.700 0.069 0.000 0.787 72 G N -0.133 108.637 108.800 -0.051 0.000 2.418 72 G HA2 -0.247 3.680 3.960 -0.055 0.000 0.217 72 G HA3 -0.247 3.680 3.960 -0.055 0.000 0.217 72 G C 1.591 176.316 174.900 -0.292 0.000 1.158 72 G CA 0.502 45.474 45.100 -0.214 0.000 0.771 72 G HN 0.252 nan 8.290 nan 0.000 0.545 73 N N 0.929 119.442 118.700 -0.311 0.000 2.459 73 N HA -0.055 4.652 4.740 -0.055 0.000 0.181 73 N C 1.135 176.534 175.510 -0.185 0.000 1.046 73 N CA 0.425 53.285 53.050 -0.316 0.000 0.904 73 N CB -0.052 38.153 38.487 -0.471 0.000 0.964 73 N HN 0.173 nan 8.380 nan 0.000 0.444 74 N N 1.199 119.817 118.700 -0.137 0.000 2.383 74 N HA 0.012 4.719 4.740 -0.055 0.000 0.192 74 N C -0.455 175.012 175.510 -0.072 0.000 1.141 74 N CA 0.059 53.061 53.050 -0.080 0.000 0.851 74 N CB -0.107 38.354 38.487 -0.043 0.000 0.976 74 N HN 0.226 nan 8.380 nan 0.000 0.465 75 N N 0.000 118.634 118.700 -0.110 0.000 2.747 75 N HA -0.212 4.495 4.740 -0.055 0.000 0.249 75 N C -0.720 174.771 175.510 -0.032 0.000 1.107 75 N CA 0.482 53.474 53.050 -0.095 0.000 0.707 75 N CB -1.149 37.295 38.487 -0.072 0.000 1.054 75 N HN 0.425 nan 8.380 nan 0.000 0.555 76 Q N -0.294 119.501 119.800 -0.007 0.000 2.256 76 Q HA 0.395 4.702 4.340 -0.055 0.000 0.232 76 Q C 1.038 177.112 176.000 0.123 0.000 0.965 76 Q CA 0.072 55.902 55.803 0.045 0.000 0.908 76 Q CB 0.827 29.589 28.738 0.040 0.000 1.209 76 Q HN 0.405 nan 8.270 nan 0.000 0.489 77 S N -0.995 114.761 115.700 0.094 0.000 2.593 77 S HA 0.005 4.442 4.470 -0.055 0.000 0.217 77 S C 0.487 175.127 174.600 0.067 0.000 0.966 77 S CA -0.335 57.922 58.200 0.095 0.000 0.914 77 S CB -0.061 63.165 63.200 0.043 0.000 0.776 77 S HN 0.536 nan 8.310 nan 0.000 0.523 78 T N 3.890 118.493 114.554 0.083 0.000 2.822 78 T HA 0.068 4.385 4.350 -0.055 0.000 0.288 78 T C 0.161 174.881 174.700 0.033 0.000 0.991 78 T CA 0.476 62.610 62.100 0.056 0.000 1.176 78 T CB 0.162 69.073 68.868 0.072 0.000 0.951 78 T HN 0.398 nan 8.240 nan 0.000 0.526 79 K N 2.627 123.025 120.400 -0.003 0.000 2.202 79 K HA 0.323 4.610 4.320 -0.055 0.000 0.264 79 K C 0.597 177.220 176.600 0.039 0.000 1.010 79 K CA -0.616 55.658 56.287 -0.023 0.000 0.940 79 K CB 0.780 33.262 32.500 -0.030 0.000 0.983 79 K HN 0.529 nan 8.250 nan 0.000 0.475 80 I N 2.240 122.848 120.570 0.064 0.000 2.845 80 I HA -0.148 3.989 4.170 -0.055 0.000 0.296 80 I C 0.440 176.665 176.117 0.179 0.000 1.216 80 I CA 0.783 62.156 61.300 0.122 0.000 1.438 80 I CB 0.138 38.218 38.000 0.133 0.000 1.342 80 I HN 0.669 nan 8.210 nan 0.000 0.577 81 S N 7.012 122.803 115.700 0.151 0.000 2.556 81 S HA 0.831 5.268 4.470 -0.055 0.000 0.271 81 S C -0.992 173.669 174.600 0.101 0.000 1.135 81 S CA -1.003 57.290 58.200 0.156 0.000 0.858 81 S CB 2.089 65.322 63.200 0.056 0.000 1.114 81 S HN 0.484 nan 8.310 nan 0.000 0.468 82 L N 1.102 122.389 121.223 0.106 0.000 2.424 82 L HA 0.572 4.879 4.340 -0.055 0.000 0.258 82 L C -0.567 176.273 176.870 -0.049 0.000 0.995 82 L CA -0.891 53.947 54.840 -0.003 0.000 0.821 82 L CB 2.458 44.497 42.059 -0.033 0.000 1.383 82 L HN 0.805 nan 8.230 nan 0.000 0.410 83 K N 2.522 122.856 120.400 -0.111 0.000 2.383 83 K HA 0.278 4.565 4.320 -0.055 0.000 0.286 83 K C -0.270 176.277 176.600 -0.087 0.000 1.051 83 K CA -0.533 55.689 56.287 -0.108 0.000 0.974 83 K CB 0.657 33.069 32.500 -0.147 0.000 0.968 83 K HN 0.374 nan 8.250 nan 0.000 0.475 84 M N 2.927 122.483 119.600 -0.073 0.000 1.917 84 M HA 0.093 4.540 4.480 -0.055 0.000 0.208 84 M C 1.179 177.475 176.300 -0.006 0.000 1.215 84 M CA 0.239 55.501 55.300 -0.063 0.000 0.944 84 M CB -0.223 32.337 32.600 -0.066 0.000 1.225 84 M HN 0.547 nan 8.290 nan 0.000 0.519 85 E N 0.815 121.038 120.200 0.038 0.000 2.150 85 E HA -0.174 4.143 4.350 -0.055 0.000 0.193 85 E C 0.993 177.620 176.600 0.046 0.000 0.985 85 E CA 1.330 57.770 56.400 0.067 0.000 0.814 85 E CB -0.177 29.584 29.700 0.102 0.000 0.752 85 E HN 0.639 nan 8.360 nan 0.000 0.466 86 D N -1.422 118.996 120.400 0.030 0.000 2.340 86 D HA 0.072 4.679 4.640 -0.055 0.000 0.220 86 D C 1.336 177.640 176.300 0.008 0.000 1.039 86 D CA 0.780 54.792 54.000 0.021 0.000 0.866 86 D CB 0.317 41.127 40.800 0.018 0.000 0.913 86 D HN 0.215 nan 8.370 nan 0.000 0.523 87 G N 0.226 109.024 108.800 -0.002 0.000 2.232 87 G HA2 -0.263 3.664 3.960 -0.055 0.000 0.226 87 G HA3 -0.263 3.664 3.960 -0.055 0.000 0.226 87 G C 0.439 175.322 174.900 -0.029 0.000 0.996 87 G CA 0.262 45.353 45.100 -0.015 0.000 0.626 87 G HN 0.785 nan 8.290 nan 0.000 0.509 88 S N 0.293 115.976 115.700 -0.029 0.000 2.593 88 S HA 0.672 5.109 4.470 -0.055 0.000 0.269 88 S C 0.319 174.885 174.600 -0.056 0.000 1.334 88 S CA -0.390 57.787 58.200 -0.039 0.000 1.015 88 S CB 1.459 64.637 63.200 -0.038 0.000 0.912 88 S HN 0.616 nan 8.310 nan 0.000 0.541 89 I N 1.993 122.527 120.570 -0.059 0.000 2.331 89 I HA 0.279 4.416 4.170 -0.055 0.000 0.292 89 I C 0.144 176.204 176.117 -0.096 0.000 0.998 89 I CA -0.176 61.084 61.300 -0.067 0.000 1.267 89 I CB 1.427 39.395 38.000 -0.053 0.000 1.386 89 I HN 0.551 nan 8.210 nan 0.000 0.476 90 S N 5.308 120.936 115.700 -0.120 0.000 2.501 90 S HA 0.410 4.847 4.470 -0.055 0.000 0.301 90 S C -0.459 173.965 174.600 -0.294 0.000 1.096 90 S CA -0.790 57.251 58.200 -0.265 0.000 1.063 90 S CB 1.516 64.471 63.200 -0.408 0.000 1.042 90 S HN 0.491 nan 8.310 nan 0.000 0.494 91 E N 1.159 121.130 120.200 -0.382 0.000 2.248 91 E HA 0.488 4.805 4.350 -0.055 0.000 0.272 91 E C -1.366 174.888 176.600 -0.577 0.000 1.008 91 E CA -0.367 55.864 56.400 -0.282 0.000 0.856 91 E CB 1.110 30.718 29.700 -0.154 0.000 1.120 91 E HN 0.389 nan 8.360 nan 0.000 0.397 92 F N 0.866 120.789 119.950 -0.046 0.000 2.540 92 F HA 0.199 4.694 4.527 -0.054 0.000 0.317 92 F C 1.291 177.045 175.800 -0.076 0.000 1.104 92 F CA -0.686 57.292 58.000 -0.036 0.000 0.913 92 F CB 1.712 40.712 39.000 -0.000 0.000 1.170 92 F HN 0.387 nan 8.300 nan 0.000 0.450 93 E N 1.015 121.235 120.200 0.034 0.000 2.107 93 E HA -0.009 4.308 4.350 -0.055 0.000 0.191 93 E C 0.195 176.725 176.600 -0.117 0.000 0.982 93 E CA 1.037 57.395 56.400 -0.070 0.000 0.809 93 E CB 0.209 29.843 29.700 -0.109 0.000 0.756 93 E HN 0.345 nan 8.360 nan 0.000 0.459 94 K N -0.018 120.297 120.400 -0.140 0.000 2.259 94 K HA 0.638 4.925 4.320 -0.055 0.000 0.249 94 K C 0.291 176.861 176.600 -0.051 0.000 0.942 94 K CA -0.375 55.763 56.287 -0.248 0.000 0.816 94 K CB 2.370 34.366 32.500 -0.841 0.000 1.155 94 K HN 0.142 nan 8.250 nan 0.000 0.428 95 G N 0.752 109.556 108.800 0.006 0.000 2.333 95 G HA2 0.254 4.181 3.960 -0.055 0.000 0.288 95 G HA3 0.254 4.181 3.960 -0.055 0.000 0.288 95 G C -1.915 173.085 174.900 0.167 0.000 1.286 95 G CA -0.944 44.213 45.100 0.094 0.000 0.865 95 G HN 0.312 nan 8.290 nan 0.000 0.506 96 L N 0.076 121.445 121.223 0.244 0.000 2.362 96 L HA 0.779 5.086 4.340 -0.055 0.000 0.271 96 L C 0.490 177.544 176.870 0.307 0.000 1.002 96 L CA -0.808 54.223 54.840 0.319 0.000 0.818 96 L CB 2.419 44.706 42.059 0.379 0.000 1.298 96 L HN 0.908 nan 8.230 nan 0.000 0.420 97 G N 0.045 109.019 108.800 0.289 0.000 2.557 97 G HA2 0.575 4.502 3.960 -0.055 0.000 0.310 97 G HA3 0.575 4.502 3.960 -0.055 0.000 0.310 97 G C -0.956 174.139 174.900 0.325 0.000 1.328 97 G CA -0.158 45.099 45.100 0.262 0.000 0.945 97 G HN 0.450 nan 8.290 nan 0.000 0.494 98 T N 0.895 115.574 114.554 0.209 0.000 2.773 98 T HA 0.690 5.007 4.350 -0.055 0.000 0.278 98 T C -0.981 173.575 174.700 -0.241 0.000 1.011 98 T CA -0.646 61.496 62.100 0.071 0.000 1.014 98 T CB 1.246 70.165 68.868 0.084 0.000 1.293 98 T HN 0.228 nan 8.240 nan 0.000 0.554 99 I N 2.215 122.486 120.570 -0.498 0.000 2.436 99 I HA 0.513 4.650 4.170 -0.055 0.000 0.289 99 I C 0.769 176.763 176.117 -0.206 0.000 1.010 99 I CA -0.994 60.060 61.300 -0.409 0.000 1.098 99 I CB 0.937 38.584 38.000 -0.589 0.000 1.266 99 I HN 0.853 nan 8.210 nan 0.000 0.434 100 A N 4.485 127.223 122.820 -0.136 0.000 2.507 100 A HA 0.604 4.891 4.320 -0.055 0.000 0.235 100 A C 0.673 178.186 177.584 -0.117 0.000 1.070 100 A CA 0.711 52.688 52.037 -0.101 0.000 0.768 100 A CB 0.177 19.139 19.000 -0.064 0.000 1.011 100 A HN 0.990 nan 8.150 nan 0.000 0.502 101 G N -1.018 107.699 108.800 -0.137 0.000 3.137 101 G HA2 0.476 4.403 3.960 -0.055 0.000 0.196 101 G HA3 0.476 4.403 3.960 -0.055 0.000 0.196 101 G C -0.246 174.560 174.900 -0.156 0.000 1.135 101 G CA 0.365 45.379 45.100 -0.142 0.000 0.803 101 G HN 0.869 nan 8.290 nan 0.000 0.619 102 S N 2.330 117.931 115.700 -0.164 0.000 2.499 102 S HA 0.411 4.848 4.470 -0.055 0.000 0.238 102 S C -2.170 172.330 174.600 -0.165 0.000 1.205 102 S CA -0.632 57.494 58.200 -0.125 0.000 1.203 102 S CB 0.668 63.825 63.200 -0.072 0.000 0.954 102 S HN 0.524 nan 8.310 nan 0.000 0.484 103 P HA 0.378 nan 4.420 nan 0.000 0.280 103 P C -0.345 176.750 177.300 -0.342 0.000 1.272 103 P CA -0.395 62.346 63.100 -0.599 0.000 0.819 103 P CB 0.971 31.972 31.700 -1.165 0.000 1.122 104 S N -0.058 115.473 115.700 -0.281 0.000 2.523 104 S HA 0.378 4.815 4.470 -0.055 0.000 0.275 104 S C -0.297 174.192 174.600 -0.185 0.000 1.281 104 S CA -0.185 57.896 58.200 -0.199 0.000 1.050 104 S CB -0.442 62.676 63.200 -0.136 0.000 0.937 104 S HN 0.437 nan 8.310 nan 0.000 0.492 105 T N 5.453 119.897 114.554 -0.183 0.000 2.841 105 T HA 0.503 4.820 4.350 -0.055 0.000 0.285 105 T C -0.518 174.057 174.700 -0.209 0.000 0.991 105 T CA -0.453 61.545 62.100 -0.170 0.000 0.966 105 T CB 0.709 69.483 68.868 -0.157 0.000 0.962 105 T HN 0.673 nan 8.240 nan 0.000 0.438 106 I N 2.855 123.303 120.570 -0.204 0.000 2.382 106 I HA 0.364 4.501 4.170 -0.055 0.000 0.286 106 I C 0.040 176.038 176.117 -0.198 0.000 1.002 106 I CA -0.595 60.527 61.300 -0.297 0.000 1.135 106 I CB 1.626 39.452 38.000 -0.291 0.000 1.288 106 I HN 0.482 nan 8.210 nan 0.000 0.448 107 T N 5.194 119.596 114.554 -0.253 0.000 2.779 107 T HA 0.535 4.851 4.350 -0.055 0.000 0.280 107 T C -0.863 173.706 174.700 -0.219 0.000 0.987 107 T CA -0.431 61.599 62.100 -0.117 0.000 0.966 107 T CB 0.695 69.520 68.868 -0.071 0.000 0.933 107 T HN 0.173 nan 8.240 nan 0.000 0.442 108 Y N 1.267 121.652 120.300 0.143 0.000 2.393 108 Y HA 0.398 4.915 4.550 -0.056 0.000 0.341 108 Y C 0.306 176.286 175.900 0.134 0.000 0.988 108 Y CA -1.227 56.991 58.100 0.196 0.000 1.078 108 Y CB 1.266 39.906 38.460 0.299 0.000 1.203 108 Y HN 0.496 nan 8.280 nan 0.000 0.453 109 D N 4.043 124.604 120.400 0.268 0.000 2.380 109 D HA 0.149 4.756 4.640 -0.055 0.000 0.230 109 D C 0.294 176.718 176.300 0.207 0.000 1.154 109 D CA -0.180 53.927 54.000 0.178 0.000 0.859 109 D CB 0.494 41.373 40.800 0.133 0.000 1.045 109 D HN 0.621 nan 8.370 nan 0.000 0.495 110 I N 0.901 121.538 120.570 0.112 0.000 3.941 110 I HA 0.214 4.350 4.170 -0.055 0.000 0.335 110 I C 0.271 176.340 176.117 -0.080 0.000 1.402 110 I CA -0.695 60.615 61.300 0.016 0.000 1.112 110 I CB -0.081 37.837 38.000 -0.137 0.000 1.043 110 I HN 0.139 nan 8.210 nan 0.000 0.395 111 S N 0.999 116.683 115.700 -0.027 0.000 2.537 111 S HA 0.425 4.862 4.470 -0.055 0.000 0.286 111 S C 1.378 175.927 174.600 -0.086 0.000 1.299 111 S CA 0.251 58.422 58.200 -0.049 0.000 1.067 111 S CB 0.860 64.051 63.200 -0.015 0.000 0.864 111 S HN 0.965 nan 8.310 nan 0.000 0.494 112 G N 2.456 111.194 108.800 -0.104 0.000 2.245 112 G HA2 -0.279 3.648 3.960 -0.055 0.000 0.264 112 G HA3 -0.279 3.648 3.960 -0.055 0.000 0.264 112 G C 0.941 175.722 174.900 -0.197 0.000 0.985 112 G CA 0.279 45.308 45.100 -0.119 0.000 0.625 112 G HN 1.703 nan 8.290 nan 0.000 0.536 113 A N 0.393 123.025 122.820 -0.314 0.000 2.167 113 A HA 0.502 4.789 4.320 -0.055 0.000 0.214 113 A C 2.601 179.926 177.584 -0.432 0.000 1.151 113 A CA 1.812 53.508 52.037 -0.568 0.000 0.735 113 A CB -0.675 17.609 19.000 -1.194 0.000 0.802 113 A HN 2.480 nan 8.150 nan 0.000 0.467 114 G N -0.611 108.028 108.800 -0.269 0.000 2.273 114 G HA2 -0.180 3.746 3.960 -0.055 0.000 0.280 114 G HA3 -0.180 3.746 3.960 -0.055 0.000 0.280 114 G C 0.090 174.886 174.900 -0.173 0.000 1.047 114 G CA 0.205 45.196 45.100 -0.182 0.000 0.869 114 G HN 0.783 nan 8.290 nan 0.000 0.502 115 V N 0.799 120.585 119.914 -0.213 0.000 2.485 115 V HA 0.352 4.438 4.120 -0.055 0.000 0.287 115 V C 1.729 177.796 176.094 -0.045 0.000 1.022 115 V CA 1.200 63.418 62.300 -0.138 0.000 1.067 115 V CB 0.961 32.629 31.823 -0.260 0.000 0.967 115 V HN 0.786 nan 8.190 nan 0.000 0.479 116 T N 1.270 115.833 114.554 0.015 0.000 2.990 116 T HA 0.266 4.583 4.350 -0.055 0.000 0.249 116 T C 0.395 175.144 174.700 0.082 0.000 1.039 116 T CA -0.082 62.038 62.100 0.034 0.000 1.036 116 T CB 0.393 69.274 68.868 0.022 0.000 0.994 116 T HN 0.494 nan 8.240 nan 0.000 0.489 117 K N -0.069 120.413 120.400 0.136 0.000 2.527 117 K HA 0.576 4.863 4.320 -0.055 0.000 0.260 117 K C -2.353 174.445 176.600 0.330 0.000 0.937 117 K CA -1.082 55.314 56.287 0.182 0.000 0.826 117 K CB 2.290 34.857 32.500 0.113 0.000 1.359 117 K HN 0.104 nan 8.250 nan 0.000 0.434 118 F N 4.427 124.477 119.950 0.166 0.000 2.507 118 F HA 0.594 5.088 4.527 -0.055 0.000 0.325 118 F C -1.916 173.935 175.800 0.084 0.000 1.116 118 F CA -0.876 57.222 58.000 0.163 0.000 0.930 118 F CB 1.068 40.169 39.000 0.168 0.000 1.146 118 F HN 0.468 nan 8.300 nan 0.000 0.447 119 F N 4.921 124.303 119.950 -0.946 0.000 2.551 119 F HA 0.739 5.234 4.527 -0.053 0.000 0.316 119 F C -0.974 174.154 175.800 -1.120 0.000 1.089 119 F CA -0.282 57.225 58.000 -0.821 0.000 0.915 119 F CB 1.773 40.494 39.000 -0.465 0.000 1.186 119 F HN 0.523 nan 8.300 nan 0.000 0.456 120 S N 3.628 118.379 115.700 -1.581 0.000 2.552 120 S HA 0.481 4.918 4.470 -0.055 0.000 0.272 120 S C -1.938 172.001 174.600 -1.102 0.000 1.150 120 S CA -0.507 57.085 58.200 -1.013 0.000 0.849 120 S CB 0.617 63.554 63.200 -0.438 0.000 1.113 120 S HN 0.532 nan 8.310 nan 0.000 0.458 121 Y N 2.196 122.137 120.300 -0.599 0.000 2.301 121 Y HA 0.598 5.114 4.550 -0.057 0.000 0.325 121 Y C 0.224 175.949 175.900 -0.291 0.000 1.203 121 Y CA -0.301 57.553 58.100 -0.411 0.000 1.255 121 Y CB 0.817 39.051 38.460 -0.376 0.000 1.232 121 Y HN 0.460 nan 8.280 nan 0.000 0.501 122 L N 2.362 123.556 121.223 -0.047 0.000 2.365 122 L HA 0.908 5.215 4.340 -0.055 0.000 0.273 122 L C 0.219 177.012 176.870 -0.128 0.000 1.000 122 L CA -0.578 54.191 54.840 -0.117 0.000 0.819 122 L CB 1.961 43.974 42.059 -0.078 0.000 1.284 122 L HN 0.831 nan 8.230 nan 0.000 0.418 123 G N 2.319 111.014 108.800 -0.175 0.000 2.342 123 G HA2 0.423 4.350 3.960 -0.055 0.000 0.297 123 G HA3 0.423 4.350 3.960 -0.055 0.000 0.297 123 G C -1.714 173.107 174.900 -0.132 0.000 1.313 123 G CA -0.746 44.263 45.100 -0.151 0.000 0.830 123 G HN 0.355 nan 8.290 nan 0.000 0.506 124 I N 1.166 121.684 120.570 -0.086 0.000 2.315 124 I HA 0.206 4.343 4.170 -0.055 0.000 0.291 124 I C 0.005 176.121 176.117 -0.001 0.000 1.006 124 I CA -0.388 60.903 61.300 -0.015 0.000 1.265 124 I CB 1.470 39.517 38.000 0.077 0.000 1.387 124 I HN 0.563 nan 8.210 nan 0.000 0.475 125 D N 5.029 125.453 120.400 0.040 0.000 2.472 125 D HA -0.022 4.585 4.640 -0.055 0.000 0.237 125 D C 1.302 177.672 176.300 0.118 0.000 1.141 125 D CA -0.083 53.953 54.000 0.061 0.000 0.875 125 D CB 0.895 41.748 40.800 0.089 0.000 1.192 125 D HN 0.296 nan 8.370 nan 0.000 0.450 126 R N 1.724 122.265 120.500 0.068 0.000 2.200 126 R HA -0.112 4.195 4.340 -0.055 0.000 0.234 126 R C 2.086 178.545 176.300 0.266 0.000 1.127 126 R CA 1.021 57.189 56.100 0.114 0.000 0.989 126 R CB -1.316 29.006 30.300 0.037 0.000 0.869 126 R HN 0.589 nan 8.270 nan 0.000 0.459 127 S N 0.292 116.102 115.700 0.183 0.000 2.474 127 S HA 0.083 4.520 4.470 -0.055 0.000 0.235 127 S C 1.154 175.847 174.600 0.154 0.000 0.997 127 S CA 0.337 58.626 58.200 0.148 0.000 0.949 127 S CB -0.137 63.132 63.200 0.115 0.000 0.766 127 S HN 0.322 nan 8.310 nan 0.000 0.517 128 A N 1.951 124.904 122.820 0.222 0.000 2.448 128 A HA 0.430 4.717 4.320 -0.055 0.000 0.239 128 A C 0.316 177.869 177.584 -0.052 0.000 1.080 128 A CA -0.236 51.887 52.037 0.143 0.000 0.779 128 A CB -0.132 18.998 19.000 0.217 0.000 1.026 128 A HN 0.431 nan 8.150 nan 0.000 0.499 129 N N 0.880 119.515 118.700 -0.109 0.000 2.569 129 N HA 0.389 5.096 4.740 -0.055 0.000 0.254 129 N C -2.767 172.567 175.510 -0.292 0.000 1.004 129 N CA -1.911 51.002 53.050 -0.229 0.000 0.904 129 N CB 1.603 40.008 38.487 -0.135 0.000 1.165 129 N HN 0.308 nan 8.380 nan 0.000 0.513 130 P HA 0.161 nan 4.420 nan 0.000 0.225 130 P C 1.182 178.330 177.300 -0.253 0.000 1.813 130 P CA -0.241 62.671 63.100 -0.313 0.000 1.013 130 P CB -0.486 30.953 31.700 -0.436 0.000 1.961 131 I N -0.285 120.042 120.570 -0.405 0.000 2.614 131 I HA -0.101 4.036 4.170 -0.055 0.000 0.258 131 I C 0.030 176.001 176.117 -0.243 0.000 1.189 131 I CA 0.715 61.774 61.300 -0.402 0.000 1.462 131 I CB -0.492 37.164 38.000 -0.574 0.000 1.092 131 I HN 0.107 nan 8.210 nan 0.000 0.442 132 N N -0.930 117.685 118.700 -0.142 0.000 3.106 132 N HA 0.163 4.870 4.740 -0.055 0.000 0.253 132 N C -0.050 175.538 175.510 0.130 0.000 1.506 132 N CA -0.702 52.361 53.050 0.023 0.000 0.876 132 N CB 0.389 38.913 38.487 0.063 0.000 1.452 132 N HN -0.161 nan 8.380 nan 0.000 0.542 133 E N -0.251 120.023 120.200 0.123 0.000 2.418 133 E HA -0.073 4.244 4.350 -0.055 0.000 0.197 133 E C 0.553 177.244 176.600 0.152 0.000 1.026 133 E CA 0.766 57.238 56.400 0.119 0.000 0.862 133 E CB -0.135 29.614 29.700 0.082 0.000 0.799 133 E HN 0.605 nan 8.360 nan 0.000 0.518 134 Q N -0.766 119.174 119.800 0.234 0.000 2.432 134 Q HA -0.000 4.306 4.340 -0.055 0.000 0.205 134 Q C 0.016 176.158 176.000 0.237 0.000 0.945 134 Q CA 0.374 56.309 55.803 0.219 0.000 0.924 134 Q CB 0.238 29.155 28.738 0.298 0.000 1.016 134 Q HN 0.294 nan 8.270 nan 0.000 0.503 135 Y N -0.149 120.241 120.300 0.149 0.000 2.352 135 Y HA 0.365 4.890 4.550 -0.041 0.000 0.326 135 Y C 0.599 176.546 175.900 0.078 0.000 1.166 135 Y CA -0.446 57.744 58.100 0.149 0.000 1.182 135 Y CB 1.418 39.939 38.460 0.102 0.000 1.216 135 Y HN 0.064 nan 8.280 nan 0.000 0.474 136 A N 2.489 125.422 122.820 0.189 0.000 2.578 136 A HA -0.177 4.110 4.320 -0.055 0.000 0.298 136 A C -0.770 176.882 177.584 0.114 0.000 1.472 136 A CA 0.468 52.596 52.037 0.151 0.000 0.734 136 A CB -1.634 17.478 19.000 0.186 0.000 1.091 136 A HN 0.407 nan 8.150 nan 0.000 0.426 137 K N -0.038 120.398 120.400 0.059 0.000 2.604 137 K HA 0.571 4.858 4.320 -0.055 0.000 0.247 137 K C -0.855 175.748 176.600 0.005 0.000 0.956 137 K CA -0.404 55.904 56.287 0.036 0.000 0.896 137 K CB 1.876 34.392 32.500 0.026 0.000 1.131 137 K HN 0.381 nan 8.250 nan 0.000 0.440 138 V N 2.949 122.868 119.914 0.008 0.000 2.448 138 V HA 0.124 4.211 4.120 -0.055 0.000 0.295 138 V C 0.607 176.710 176.094 0.016 0.000 1.025 138 V CA -0.536 61.768 62.300 0.006 0.000 0.859 138 V CB 1.811 33.631 31.823 -0.004 0.000 0.988 138 V HN 0.570 nan 8.190 nan 0.000 0.431 139 D N 2.743 123.161 120.400 0.031 0.000 2.117 139 D HA -0.005 4.602 4.640 -0.055 0.000 0.198 139 D C 0.690 176.991 176.300 0.002 0.000 0.982 139 D CA 1.413 55.421 54.000 0.013 0.000 0.828 139 D CB 0.215 41.015 40.800 -0.000 0.000 0.967 139 D HN 0.763 nan 8.370 nan 0.000 0.464 140 K N -1.307 119.114 120.400 0.035 0.000 2.685 140 K HA 0.479 4.766 4.320 -0.055 0.000 0.290 140 K C -1.619 175.077 176.600 0.160 0.000 1.018 140 K CA -0.709 55.593 56.287 0.025 0.000 0.860 140 K CB 0.919 33.355 32.500 -0.107 0.000 1.498 140 K HN -0.162 nan 8.250 nan 0.000 0.390 141 I N 1.137 121.796 120.570 0.148 0.000 2.498 141 I HA 0.343 4.480 4.170 -0.055 0.000 0.290 141 I C -0.821 175.442 176.117 0.244 0.000 1.032 141 I CA -0.727 60.717 61.300 0.240 0.000 1.073 141 I CB 2.254 40.372 38.000 0.196 0.000 1.251 141 I HN 0.599 nan 8.210 nan 0.000 0.426 142 E N 4.435 124.808 120.200 0.290 0.000 2.244 142 E HA 0.599 4.916 4.350 -0.055 0.000 0.266 142 E C -1.370 175.359 176.600 0.215 0.000 0.914 142 E CA -0.917 55.620 56.400 0.228 0.000 0.794 142 E CB 3.225 33.048 29.700 0.205 0.000 1.210 142 E HN 0.207 nan 8.360 nan 0.000 0.414 143 V N 2.520 122.557 119.914 0.205 0.000 2.370 143 V HA 0.299 4.386 4.120 -0.055 0.000 0.283 143 V C -0.462 175.665 176.094 0.055 0.000 1.023 143 V CA -0.696 61.641 62.300 0.062 0.000 0.857 143 V CB 1.376 33.202 31.823 0.005 0.000 0.985 143 V HN 0.381 nan 8.190 nan 0.000 0.443 144 V N 5.639 125.565 119.914 0.020 0.000 2.495 144 V HA 0.556 4.643 4.120 -0.055 0.000 0.298 144 V C -0.346 175.757 176.094 0.015 0.000 1.031 144 V CA -0.595 61.724 62.300 0.031 0.000 0.871 144 V CB 2.136 33.983 31.823 0.039 0.000 0.988 144 V HN 0.585 nan 8.190 nan 0.000 0.432 145 V N 3.502 123.428 119.914 0.020 0.000 2.443 145 V HA 0.443 4.530 4.120 -0.055 0.000 0.293 145 V C -0.210 175.893 176.094 0.015 0.000 1.021 145 V CA -0.580 61.729 62.300 0.015 0.000 0.848 145 V CB 1.432 33.263 31.823 0.013 0.000 0.998 145 V HN 0.991 nan 8.190 nan 0.000 0.424 146 D N 4.409 124.817 120.400 0.014 0.000 2.708 146 D HA -0.193 4.414 4.640 -0.055 0.000 0.236 146 D C 1.319 177.626 176.300 0.012 0.000 1.146 146 D CA 1.772 55.778 54.000 0.011 0.000 0.662 146 D CB -1.052 39.752 40.800 0.006 0.000 1.059 146 D HN 1.433 nan 8.370 nan 0.000 0.428 147 G N -0.412 108.397 108.800 0.015 0.000 2.179 147 G HA2 -0.373 3.554 3.960 -0.055 0.000 0.260 147 G HA3 -0.373 3.554 3.960 -0.055 0.000 0.260 147 G C 0.308 175.219 174.900 0.018 0.000 0.977 147 G CA 0.675 45.785 45.100 0.016 0.000 0.641 147 G HN 0.616 nan 8.290 nan 0.000 0.533 148 K N 0.742 121.154 120.400 0.019 0.000 2.235 148 K HA 0.589 4.876 4.320 -0.055 0.000 0.266 148 K C 0.277 176.894 176.600 0.028 0.000 0.980 148 K CA -0.752 55.548 56.287 0.021 0.000 0.849 148 K CB 1.479 33.990 32.500 0.019 0.000 1.098 148 K HN -0.010 nan 8.250 nan 0.000 0.445 149 V N 7.369 127.299 119.914 0.026 0.000 2.421 149 V HA 0.015 4.102 4.120 -0.055 0.000 0.271 149 V C 1.181 177.298 176.094 0.039 0.000 1.031 149 V CA 0.176 62.496 62.300 0.033 0.000 1.032 149 V CB 0.045 31.876 31.823 0.013 0.000 1.009 149 V HN 0.765 nan 8.190 nan 0.000 0.477 150 I N 2.489 123.100 120.570 0.069 0.000 3.783 150 I HA 0.390 4.527 4.170 -0.055 0.000 0.310 150 I C 0.261 176.478 176.117 0.167 0.000 1.274 150 I CA 0.282 61.638 61.300 0.092 0.000 1.294 150 I CB 0.213 38.267 38.000 0.089 0.000 1.051 150 I HN 0.489 nan 8.210 nan 0.000 0.435 151 Y N 0.703 121.028 120.300 0.042 0.000 2.482 151 Y HA 0.650 5.167 4.550 -0.055 0.000 0.334 151 Y C -1.273 174.663 175.900 0.059 0.000 1.091 151 Y CA -0.912 57.222 58.100 0.058 0.000 1.027 151 Y CB 1.870 40.378 38.460 0.081 0.000 1.306 151 Y HN -0.012 nan 8.280 nan 0.000 0.446 152 S N 2.465 117.666 115.700 -0.831 0.000 2.548 152 S HA 0.282 4.719 4.470 -0.055 0.000 0.276 152 S C 0.495 174.705 174.600 -0.651 0.000 1.129 152 S CA 0.004 57.888 58.200 -0.525 0.000 0.931 152 S CB 1.179 64.234 63.200 -0.243 0.000 1.068 152 S HN 0.957 nan 8.310 nan 0.000 0.480 153 T N 2.458 116.864 114.554 -0.247 0.000 2.977 153 T HA -0.075 4.242 4.350 -0.055 0.000 0.271 153 T C 1.660 176.402 174.700 0.070 0.000 1.105 153 T CA 1.107 63.217 62.100 0.017 0.000 1.116 153 T CB -0.431 68.493 68.868 0.092 0.000 0.878 153 T HN 0.511 nan 8.240 nan 0.000 0.509 154 I N 2.607 123.150 120.570 -0.046 0.000 2.454 154 I HA -0.065 4.072 4.170 -0.055 0.000 0.254 154 I C 1.763 177.860 176.117 -0.032 0.000 1.156 154 I CA 0.843 62.126 61.300 -0.029 0.000 1.433 154 I CB -0.516 37.430 38.000 -0.090 0.000 1.082 154 I HN 0.314 nan 8.210 nan 0.000 0.432 155 N N -0.651 118.006 118.700 -0.072 0.000 2.216 155 N HA -0.148 4.559 4.740 -0.055 0.000 0.183 155 N C 1.620 177.089 175.510 -0.069 0.000 1.017 155 N CA 0.760 53.767 53.050 -0.073 0.000 0.861 155 N CB -0.043 38.387 38.487 -0.096 0.000 0.986 155 N HN 0.259 nan 8.380 nan 0.000 0.428 156 Q N -0.294 119.482 119.800 -0.041 0.000 2.250 156 Q HA 0.135 4.442 4.340 -0.055 0.000 0.200 156 Q C -0.234 175.466 176.000 -0.501 0.000 0.941 156 Q CA 0.851 56.517 55.803 -0.228 0.000 0.872 156 Q CB 0.294 28.934 28.738 -0.164 0.000 0.965 156 Q HN 0.347 nan 8.270 nan 0.000 0.480 157 F N 1.321 121.260 119.950 -0.017 0.000 2.523 157 F HA 0.280 4.773 4.527 -0.057 0.000 0.322 157 F C -1.541 174.244 175.800 -0.026 0.000 1.361 157 F CA -1.922 56.072 58.000 -0.010 0.000 1.151 157 F CB 1.349 40.352 39.000 0.005 0.000 1.391 157 F HN -0.040 nan 8.300 nan 0.000 0.566 158 P HA -0.169 nan 4.420 nan 0.000 0.219 158 P C 0.317 177.639 177.300 0.037 0.000 1.146 158 P CA 1.553 64.666 63.100 0.021 0.000 0.808 158 P CB 0.224 31.915 31.700 -0.017 0.000 0.779 159 N N -0.923 117.817 118.700 0.067 0.000 2.270 159 N HA 0.279 4.986 4.740 -0.055 0.000 0.198 159 N C 0.852 176.409 175.510 0.078 0.000 1.117 159 N CA 0.435 53.521 53.050 0.060 0.000 0.845 159 N CB 0.325 38.846 38.487 0.055 0.000 0.980 159 N HN 0.152 nan 8.380 nan 0.000 0.486 160 G N 0.361 109.229 108.800 0.113 0.000 2.698 160 G HA2 -0.201 3.726 3.960 -0.055 0.000 0.225 160 G HA3 -0.201 3.726 3.960 -0.055 0.000 0.225 160 G C -1.152 173.783 174.900 0.059 0.000 1.345 160 G CA -0.915 44.230 45.100 0.075 0.000 0.871 160 G HN 0.040 nan 8.290 nan 0.000 0.540 161 L N 1.015 122.227 121.223 -0.019 0.000 2.334 161 L HA 0.817 5.124 4.340 -0.055 0.000 0.275 161 L C 1.243 178.111 176.870 -0.002 0.000 1.036 161 L CA 0.359 55.154 54.840 -0.075 0.000 0.807 161 L CB 1.724 43.703 42.059 -0.132 0.000 1.231 161 L HN 1.268 nan 8.230 nan 0.000 0.438 162 T N -2.274 112.288 114.554 0.014 0.000 2.773 162 T HA 0.291 4.607 4.350 -0.055 0.000 0.278 162 T C 0.733 175.498 174.700 0.107 0.000 1.011 162 T CA -0.360 61.786 62.100 0.077 0.000 1.014 162 T CB 0.360 69.284 68.868 0.095 0.000 1.293 162 T HN 0.422 nan 8.240 nan 0.000 0.554 163 Y N 0.724 121.038 120.300 0.022 0.000 2.274 163 Y HA 0.061 4.577 4.550 -0.057 0.000 0.290 163 Y C 1.977 177.885 175.900 0.012 0.000 1.145 163 Y CA 1.621 59.733 58.100 0.020 0.000 1.203 163 Y CB 0.022 38.505 38.460 0.038 0.000 0.984 163 Y HN 0.607 nan 8.280 nan 0.000 0.533 164 E N -0.240 119.993 120.200 0.055 0.000 2.501 164 E HA 0.114 4.431 4.350 -0.055 0.000 0.200 164 E C 0.018 176.609 176.600 -0.016 0.000 1.016 164 E CA 0.117 56.502 56.400 -0.025 0.000 0.921 164 E CB 0.076 29.807 29.700 0.052 0.000 1.034 164 E HN 0.191 nan 8.360 nan 0.000 0.468 165 T N 3.459 118.002 114.554 -0.019 0.000 2.870 165 T HA 0.191 4.508 4.350 -0.055 0.000 0.300 165 T C -2.306 172.360 174.700 -0.058 0.000 0.989 165 T CA -1.013 61.075 62.100 -0.020 0.000 1.139 165 T CB 0.902 69.712 68.868 -0.096 0.000 0.920 165 T HN -0.066 nan 8.240 nan 0.000 0.537 166 P HA 0.289 nan 4.420 nan 0.000 0.272 166 P C -0.559 176.719 177.300 -0.036 0.000 1.223 166 P CA -0.460 62.634 63.100 -0.010 0.000 0.784 166 P CB 0.365 32.097 31.700 0.053 0.000 0.923 167 A N 2.829 125.630 122.820 -0.032 0.000 2.520 167 A HA 0.157 4.443 4.320 -0.055 0.000 0.235 167 A C 0.156 177.784 177.584 0.072 0.000 1.065 167 A CA 0.236 52.266 52.037 -0.012 0.000 0.764 167 A CB -0.682 18.299 19.000 -0.031 0.000 1.002 167 A HN 0.473 nan 8.150 nan 0.000 0.502 168 I N 1.758 122.355 120.570 0.044 0.000 2.336 168 I HA 0.252 4.389 4.170 -0.055 0.000 0.292 168 I C 0.520 176.645 176.117 0.012 0.000 0.991 168 I CA -0.245 61.092 61.300 0.062 0.000 1.227 168 I CB 1.492 39.498 38.000 0.011 0.000 1.366 168 I HN 0.645 nan 8.210 nan 0.000 0.466 169 K N 6.499 126.875 120.400 -0.041 0.000 2.264 169 K HA 0.466 4.753 4.320 -0.055 0.000 0.277 169 K C -1.239 175.118 176.600 -0.405 0.000 1.067 169 K CA -0.425 55.636 56.287 -0.377 0.000 0.900 169 K CB 1.047 33.416 32.500 -0.219 0.000 1.124 169 K HN 0.400 nan 8.250 nan 0.000 0.469 170 V N 4.077 123.594 119.914 -0.663 0.000 2.370 170 V HA 0.201 4.288 4.120 -0.055 0.000 0.279 170 V C -0.687 175.068 176.094 -0.566 0.000 1.029 170 V CA -0.574 61.368 62.300 -0.597 0.000 0.870 170 V CB 1.361 32.826 31.823 -0.596 0.000 0.984 170 V HN 0.796 nan 8.190 nan 0.000 0.451 171 D N 4.338 124.588 120.400 -0.250 0.000 2.479 171 D HA 0.564 5.170 4.640 -0.055 0.000 0.246 171 D C -1.498 174.811 176.300 0.015 0.000 1.336 171 D CA -0.228 53.749 54.000 -0.038 0.000 0.967 171 D CB 1.451 42.299 40.800 0.079 0.000 1.275 171 D HN 0.366 nan 8.370 nan 0.000 0.577 172 L N 3.382 124.650 121.223 0.073 0.000 2.438 172 L HA 0.527 4.834 4.340 -0.055 0.000 0.270 172 L C -0.825 176.131 176.870 0.143 0.000 0.972 172 L CA -0.437 54.473 54.840 0.117 0.000 0.831 172 L CB 1.789 43.951 42.059 0.171 0.000 1.273 172 L HN 0.345 nan 8.230 nan 0.000 0.405 173 N N 4.626 123.392 118.700 0.109 0.000 2.518 173 N HA 0.389 5.096 4.740 -0.055 0.000 0.266 173 N C -0.873 174.698 175.510 0.102 0.000 1.196 173 N CA -0.402 52.705 53.050 0.095 0.000 0.947 173 N CB 0.755 39.283 38.487 0.067 0.000 1.098 173 N HN 0.358 nan 8.380 nan 0.000 0.450 174 I N 3.098 123.721 120.570 0.089 0.000 2.441 174 I HA 0.335 4.472 4.170 -0.055 0.000 0.295 174 I C -1.971 174.165 176.117 0.032 0.000 0.994 174 I CA -2.663 58.678 61.300 0.067 0.000 1.144 174 I CB 0.927 38.967 38.000 0.067 0.000 1.314 174 I HN 0.331 nan 8.210 nan 0.000 0.445 175 P HA 0.173 nan 4.420 nan 0.000 0.268 175 P C 0.004 177.299 177.300 -0.007 0.000 1.205 175 P CA -0.027 63.079 63.100 0.010 0.000 0.771 175 P CB 0.125 31.831 31.700 0.010 0.000 0.858 176 E N 2.258 122.453 120.200 -0.009 0.000 2.534 176 E HA -0.123 4.194 4.350 -0.055 0.000 0.264 176 E C 0.908 177.493 176.600 -0.026 0.000 0.981 176 E CA 0.272 56.660 56.400 -0.021 0.000 0.948 176 E CB -0.874 28.817 29.700 -0.016 0.000 0.934 176 E HN 0.581 nan 8.360 nan 0.000 0.459 177 N N -1.858 116.818 118.700 -0.039 0.000 2.753 177 N HA -0.167 4.540 4.740 -0.055 0.000 0.251 177 N C 0.335 175.823 175.510 -0.037 0.000 1.097 177 N CA 1.035 54.061 53.050 -0.039 0.000 0.786 177 N CB -2.006 36.465 38.487 -0.028 0.000 1.137 177 N HN 1.416 nan 8.380 nan 0.000 0.566 178 A N 0.133 122.928 122.820 -0.041 0.000 2.483 178 A HA 0.272 4.559 4.320 -0.055 0.000 0.238 178 A C 1.319 178.878 177.584 -0.041 0.000 1.070 178 A CA 0.545 52.561 52.037 -0.035 0.000 0.770 178 A CB 0.563 19.540 19.000 -0.038 0.000 1.008 178 A HN 0.195 nan 8.150 nan 0.000 0.497 179 K N 0.976 121.363 120.400 -0.021 0.000 2.367 179 K HA 0.222 4.509 4.320 -0.055 0.000 0.198 179 K C 0.387 176.995 176.600 0.013 0.000 1.132 179 K CA 0.504 56.785 56.287 -0.009 0.000 0.941 179 K CB 0.361 32.860 32.500 -0.003 0.000 1.052 179 K HN 0.775 nan 8.250 nan 0.000 0.507 180 R N 0.110 120.621 120.500 0.020 0.000 2.575 180 R HA 0.520 4.826 4.340 -0.055 0.000 0.293 180 R C -1.372 174.957 176.300 0.049 0.000 0.983 180 R CA -0.579 55.550 56.100 0.048 0.000 0.887 180 R CB 1.763 32.087 30.300 0.040 0.000 1.184 180 R HN 0.166 nan 8.270 nan 0.000 0.445 181 L N 1.999 123.283 121.223 0.100 0.000 2.362 181 L HA 0.450 4.757 4.340 -0.055 0.000 0.275 181 L C -0.954 175.994 176.870 0.128 0.000 0.998 181 L CA -0.386 54.508 54.840 0.090 0.000 0.820 181 L CB 1.958 44.080 42.059 0.104 0.000 1.270 181 L HN 0.526 nan 8.230 nan 0.000 0.415 182 Q N 5.273 125.098 119.800 0.041 0.000 2.375 182 Q HA 0.559 4.866 4.340 -0.055 0.000 0.271 182 Q C -1.520 174.453 176.000 -0.045 0.000 1.074 182 Q CA -0.710 55.102 55.803 0.014 0.000 0.808 182 Q CB 3.038 31.773 28.738 -0.004 0.000 1.327 182 Q HN 0.593 nan 8.270 nan 0.000 0.441 183 L N 2.545 123.717 121.223 -0.086 0.000 2.280 183 L HA 0.504 4.811 4.340 -0.055 0.000 0.287 183 L C -0.531 176.322 176.870 -0.029 0.000 1.023 183 L CA -0.459 54.297 54.840 -0.141 0.000 0.819 183 L CB 0.886 42.639 42.059 -0.511 0.000 1.212 183 L HN 0.364 nan 8.230 nan 0.000 0.420 184 K N 2.560 122.999 120.400 0.064 0.000 2.323 184 K HA 0.526 4.813 4.320 -0.055 0.000 0.259 184 K C -0.729 175.916 176.600 0.076 0.000 0.947 184 K CA -0.503 55.780 56.287 -0.007 0.000 0.819 184 K CB 2.243 34.727 32.500 -0.027 0.000 1.109 184 K HN 0.584 nan 8.250 nan 0.000 0.429 185 S N 1.947 117.614 115.700 -0.055 0.000 2.502 185 S HA 0.470 4.907 4.470 -0.055 0.000 0.304 185 S C -1.003 173.524 174.600 -0.123 0.000 1.097 185 S CA -0.871 57.351 58.200 0.037 0.000 1.045 185 S CB 0.477 63.701 63.200 0.039 0.000 1.019 185 S HN 0.450 nan 8.310 nan 0.000 0.481 186 Y N 1.247 121.537 120.300 -0.016 0.000 2.328 186 Y HA 0.591 5.093 4.550 -0.080 0.000 0.337 186 Y C 1.181 177.049 175.900 -0.053 0.000 0.966 186 Y CA -0.971 57.108 58.100 -0.035 0.000 1.136 186 Y CB 1.672 40.115 38.460 -0.028 0.000 1.170 186 Y HN 0.901 nan 8.280 nan 0.000 0.470 187 A N 2.928 125.770 122.820 0.037 0.000 1.970 187 A HA 0.362 4.648 4.320 -0.055 0.000 0.216 187 A C 1.739 179.301 177.584 -0.036 0.000 1.170 187 A CA 1.226 53.244 52.037 -0.031 0.000 0.645 187 A CB -0.941 18.003 19.000 -0.092 0.000 0.816 187 A HN 1.217 nan 8.150 nan 0.000 0.447 188 G N -0.696 108.099 108.800 -0.009 0.000 2.509 188 G HA2 -0.300 3.627 3.960 -0.055 0.000 0.259 188 G HA3 -0.300 3.627 3.960 -0.055 0.000 0.259 188 G C 0.651 175.490 174.900 -0.102 0.000 1.169 188 G CA 0.340 45.415 45.100 -0.042 0.000 0.953 188 G HN 0.228 nan 8.290 nan 0.000 0.563 189 E N 1.030 121.149 120.200 -0.136 0.000 2.051 189 E HA -0.001 4.316 4.350 -0.055 0.000 0.192 189 E C 1.109 177.524 176.600 -0.308 0.000 0.991 189 E CA 1.412 57.699 56.400 -0.188 0.000 0.799 189 E CB -0.084 29.509 29.700 -0.180 0.000 0.748 189 E HN 0.477 nan 8.360 nan 0.000 0.449 190 K N -0.738 119.416 120.400 -0.411 0.000 2.444 190 K HA 0.257 4.544 4.320 -0.055 0.000 0.252 190 K C 0.781 177.095 176.600 -0.476 0.000 0.993 190 K CA -0.150 55.733 56.287 -0.673 0.000 0.847 190 K CB 1.491 33.180 32.500 -1.351 0.000 1.340 190 K HN 0.002 nan 8.250 nan 0.000 0.446 191 T N -3.317 110.970 114.554 -0.445 0.000 3.086 191 T HA 0.103 4.420 4.350 -0.055 0.000 0.250 191 T C 0.182 174.832 174.700 -0.083 0.000 1.074 191 T CA -0.322 61.661 62.100 -0.195 0.000 0.988 191 T CB -0.069 68.739 68.868 -0.100 0.000 0.988 191 T HN 0.302 nan 8.240 nan 0.000 0.530 192 W N 2.163 123.284 121.300 -0.299 0.000 2.347 192 W HA 0.465 5.124 4.660 -0.001 0.000 0.333 192 W C 1.543 177.853 176.519 -0.348 0.000 1.383 192 W CA 0.447 57.496 57.345 -0.494 0.000 1.283 192 W CB -1.105 27.675 29.460 -1.133 0.000 1.253 192 W HN 0.523 nan 8.180 nan 0.000 0.563 193 G N 2.601 111.461 108.800 0.100 0.000 2.166 193 G HA2 -0.319 3.608 3.960 -0.055 0.000 0.260 193 G HA3 -0.319 3.608 3.960 -0.055 0.000 0.260 193 G C 0.188 175.151 174.900 0.104 0.000 0.986 193 G CA 0.190 45.398 45.100 0.180 0.000 0.683 193 G HN 0.477 nan 8.290 nan 0.000 0.527 194 D N 1.672 122.092 120.400 0.033 0.000 2.801 194 D HA 0.240 4.847 4.640 -0.055 0.000 0.232 194 D C 0.655 176.941 176.300 -0.022 0.000 1.128 194 D CA 0.114 54.113 54.000 -0.001 0.000 1.003 194 D CB 0.208 40.981 40.800 -0.045 0.000 1.110 194 D HN 0.398 nan 8.370 nan 0.000 0.477 195 E N 0.835 121.052 120.200 0.028 0.000 1.852 195 E HA 0.080 4.397 4.350 -0.055 0.000 0.276 195 E C 0.024 176.624 176.600 -0.000 0.000 1.163 195 E CA -0.191 56.230 56.400 0.034 0.000 1.117 195 E CB 0.720 30.482 29.700 0.104 0.000 1.124 195 E HN 0.072 nan 8.360 nan 0.000 0.458 196 V N 2.655 122.531 119.914 -0.063 0.000 2.555 196 V HA 0.076 4.163 4.120 -0.055 0.000 0.286 196 V C 0.533 176.521 176.094 -0.178 0.000 1.044 196 V CA -0.457 61.752 62.300 -0.153 0.000 1.026 196 V CB 1.142 32.832 31.823 -0.222 0.000 0.981 196 V HN 0.279 nan 8.190 nan 0.000 0.480 197 V N 3.069 122.849 119.914 -0.223 0.000 2.555 197 V HA 0.584 4.671 4.120 -0.055 0.000 0.302 197 V C -1.141 174.763 176.094 -0.316 0.000 1.038 197 V CA -0.970 61.234 62.300 -0.160 0.000 0.887 197 V CB 1.499 33.297 31.823 -0.042 0.000 0.991 197 V HN 0.631 nan 8.190 nan 0.000 0.434 198 Y N 3.160 123.469 120.300 0.014 0.000 2.804 198 Y HA 0.729 5.244 4.550 -0.058 0.000 0.330 198 Y C 0.892 176.754 175.900 -0.064 0.000 1.092 198 Y CA -0.221 57.877 58.100 -0.003 0.000 1.315 198 Y CB 0.895 39.401 38.460 0.078 0.000 1.188 198 Y HN 0.954 nan 8.280 nan 0.000 0.512 199 A N 1.751 124.511 122.820 -0.101 0.000 2.362 199 A HA 0.378 4.665 4.320 -0.055 0.000 0.276 199 A C 0.582 178.032 177.584 -0.223 0.000 1.153 199 A CA -0.203 51.630 52.037 -0.341 0.000 0.813 199 A CB -0.028 18.408 19.000 -0.940 0.000 1.081 199 A HN 0.844 nan 8.150 nan 0.000 0.507 200 D N -0.181 120.205 120.400 -0.024 0.000 3.012 200 D HA -0.168 4.438 4.640 -0.055 0.000 0.222 200 D C 0.412 176.876 176.300 0.274 0.000 1.167 200 D CA 1.392 55.555 54.000 0.271 0.000 0.854 200 D CB -1.302 39.774 40.800 0.459 0.000 1.107 200 D HN 1.107 nan 8.370 nan 0.000 0.421 201 A N 0.931 123.824 122.820 0.122 0.000 2.522 201 A HA 0.398 4.685 4.320 -0.055 0.000 0.256 201 A C 0.671 178.203 177.584 -0.086 0.000 1.086 201 A CA 0.818 52.821 52.037 -0.057 0.000 0.763 201 A CB 0.289 19.307 19.000 0.029 0.000 1.024 201 A HN 0.315 nan 8.150 nan 0.000 0.502 202 K N 1.904 122.112 120.400 -0.320 0.000 2.527 202 K HA 0.700 4.987 4.320 -0.055 0.000 0.260 202 K C -1.672 174.729 176.600 -0.332 0.000 0.937 202 K CA -0.785 55.284 56.287 -0.365 0.000 0.826 202 K CB 1.233 33.483 32.500 -0.417 0.000 1.359 202 K HN 0.233 nan 8.250 nan 0.000 0.434 203 F N 0.721 120.649 119.950 -0.037 0.000 2.399 203 F HA 0.418 4.911 4.527 -0.056 0.000 0.328 203 F C 0.319 176.139 175.800 0.032 0.000 1.084 203 F CA -0.506 57.544 58.000 0.083 0.000 1.053 203 F CB 2.158 41.283 39.000 0.210 0.000 1.209 203 F HN 0.444 nan 8.300 nan 0.000 0.502 204 T N 1.783 116.504 114.554 0.279 0.000 2.797 204 T HA 0.795 5.112 4.350 -0.055 0.000 0.279 204 T C -0.737 174.053 174.700 0.150 0.000 0.991 204 T CA -0.622 61.568 62.100 0.151 0.000 0.979 204 T CB 1.360 70.269 68.868 0.069 0.000 0.943 204 T HN 0.757 nan 8.240 nan 0.000 0.444 205 A N 2.344 125.230 122.820 0.111 0.000 2.486 205 A HA 0.639 4.926 4.320 -0.055 0.000 0.300 205 A C 0.377 177.949 177.584 -0.021 0.000 1.048 205 A CA -0.844 51.205 52.037 0.019 0.000 0.696 205 A CB 1.496 20.494 19.000 -0.003 0.000 1.278 205 A HN 0.767 nan 8.150 nan 0.000 0.405 206 K N 0.864 121.222 120.400 -0.069 0.000 2.262 206 K HA 0.216 4.502 4.320 -0.055 0.000 0.200 206 K C 1.127 177.681 176.600 -0.077 0.000 1.049 206 K CA 1.082 57.335 56.287 -0.057 0.000 0.979 206 K CB 0.394 32.862 32.500 -0.055 0.000 0.773 206 K HN 0.761 nan 8.250 nan 0.000 0.474 207 G N 0.021 108.735 108.800 -0.143 0.000 3.119 207 G HA2 0.451 4.377 3.960 -0.055 0.000 0.206 207 G HA3 0.451 4.377 3.960 -0.055 0.000 0.206 207 G C -1.275 173.508 174.900 -0.194 0.000 1.313 207 G CA -0.114 44.894 45.100 -0.154 0.000 1.010 207 G HN 0.165 nan 8.290 nan 0.000 0.578 208 D N -1.678 118.611 120.400 -0.185 0.000 2.384 208 D HA 0.723 5.330 4.640 -0.055 0.000 0.250 208 D C -0.775 175.360 176.300 -0.274 0.000 1.029 208 D CA -0.708 53.218 54.000 -0.124 0.000 0.990 208 D CB 1.444 nan 40.800 nan 0.000 1.175 208 D HN 0.256 nan 8.370 nan 0.000 0.532 209 F N 0.000 119.962 119.950 0.020 0.000 2.286 209 F HA 0.000 4.494 4.527 -0.056 0.000 0.279 209 F CA 0.000 58.017 58.000 0.029 0.000 1.383 209 F CB 0.000 39.039 39.000 0.065 0.000 1.145 209 F HN 0.000 nan 8.300 nan 0.000 0.574