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 2vng_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 0.000 174.604 174.600 0.007 0.000 1.055 39 S CA 0.000 58.202 58.200 0.003 0.000 1.107 39 S CB 0.000 63.203 63.200 0.005 0.000 0.593 40 R N 0.300 120.813 120.500 0.022 0.000 2.799 40 R HA 0.836 5.147 4.340 -0.048 0.000 0.270 40 R C -2.226 174.091 176.300 0.029 0.000 1.010 40 R CA -0.714 55.397 56.100 0.018 0.000 0.916 40 R CB 0.337 30.654 30.300 0.028 0.000 1.228 40 R HN 0.823 nan 8.270 nan 0.000 0.469 41 D N 0.389 120.774 120.400 -0.024 0.000 2.168 41 D HA 0.600 5.211 4.640 -0.048 0.000 0.246 41 D C -0.682 175.550 176.300 -0.114 0.000 1.050 41 D CA -0.421 53.531 54.000 -0.080 0.000 0.857 41 D CB 1.971 42.655 40.800 -0.193 0.000 1.169 41 D HN 0.439 nan 8.370 nan 0.000 0.453 42 V N 2.792 122.646 119.914 -0.100 0.000 2.525 42 V HA 0.165 4.257 4.120 -0.048 0.000 0.299 42 V C -0.744 175.215 176.094 -0.224 0.000 1.034 42 V CA -0.956 61.276 62.300 -0.113 0.000 0.863 42 V CB 0.931 32.758 31.823 0.006 0.000 0.999 42 V HN 0.385 nan 8.190 nan 0.000 0.423 43 Y N 3.915 124.171 120.300 -0.073 0.000 2.712 43 Y HA 0.055 4.576 4.550 -0.049 0.000 0.333 43 Y C 1.288 177.069 175.900 -0.198 0.000 1.225 43 Y CA -0.104 57.926 58.100 -0.118 0.000 1.499 43 Y CB 0.294 38.722 38.460 -0.054 0.000 1.288 43 Y HN 0.519 nan 8.280 nan 0.000 0.575 44 L N 1.927 123.065 121.223 -0.142 0.000 2.079 44 L HA -0.264 4.047 4.340 -0.048 0.000 0.210 44 L C 2.288 179.171 176.870 0.020 0.000 1.081 44 L CA 2.135 56.803 54.840 -0.286 0.000 0.752 44 L CB -0.946 40.856 42.059 -0.428 0.000 0.896 44 L HN 0.808 nan 8.230 nan 0.000 0.433 45 S N -2.126 113.636 115.700 0.103 0.000 2.507 45 S HA -0.094 4.347 4.470 -0.048 0.000 0.235 45 S C 1.218 175.856 174.600 0.065 0.000 0.988 45 S CA 0.858 59.133 58.200 0.126 0.000 0.944 45 S CB -0.343 62.919 63.200 0.103 0.000 0.762 45 S HN 0.410 nan 8.310 nan 0.000 0.526 46 D N 0.944 121.380 120.400 0.060 0.000 2.340 46 D HA 0.369 4.980 4.640 -0.048 0.000 0.217 46 D C 0.031 176.321 176.300 -0.016 0.000 1.081 46 D CA 0.129 54.147 54.000 0.030 0.000 0.842 46 D CB 0.311 41.154 40.800 0.071 0.000 0.934 46 D HN 0.415 nan 8.370 nan 0.000 0.511 47 L N 0.165 121.382 121.223 -0.010 0.000 2.301 47 L HA 0.371 4.683 4.340 -0.048 0.000 0.264 47 L C -0.083 176.803 176.870 0.027 0.000 1.016 47 L CA -1.032 53.807 54.840 -0.002 0.000 0.821 47 L CB 2.072 44.110 42.059 -0.035 0.000 1.346 47 L HN -0.332 nan 8.230 nan 0.000 0.429 48 D N 0.599 120.983 120.400 -0.025 0.000 2.177 48 D HA 0.258 4.869 4.640 -0.048 0.000 0.247 48 D C -0.708 175.533 176.300 -0.098 0.000 1.063 48 D CA -0.158 53.705 54.000 -0.228 0.000 0.867 48 D CB 1.297 41.966 40.800 -0.219 0.000 1.168 48 D HN 0.232 nan 8.370 nan 0.000 0.445 49 W N 2.120 123.347 121.300 -0.121 0.000 2.183 49 W HA 0.280 4.916 4.660 -0.039 0.000 0.348 49 W C 0.995 177.389 176.519 -0.208 0.000 1.257 49 W CA -0.996 56.076 57.345 -0.455 0.000 1.324 49 W CB -0.054 28.992 29.460 -0.690 0.000 1.144 49 W HN 0.231 nan 8.180 nan 0.000 0.622 50 L N 1.132 122.423 121.223 0.113 0.000 2.131 50 L HA 0.213 4.524 4.340 -0.048 0.000 0.206 50 L C -0.188 176.785 176.870 0.171 0.000 1.087 50 L CA 1.591 56.500 54.840 0.116 0.000 0.767 50 L CB -0.740 41.352 42.059 0.055 0.000 0.917 50 L HN 0.548 nan 8.230 nan 0.000 0.441 51 N N -1.232 117.526 118.700 0.096 0.000 2.598 51 N HA 0.621 5.332 4.740 -0.048 0.000 0.263 51 N C -1.724 173.519 175.510 -0.445 0.000 1.254 51 N CA 0.156 53.186 53.050 -0.034 0.000 0.863 51 N CB 2.065 40.514 38.487 -0.065 0.000 1.586 51 N HN 0.039 nan 8.380 nan 0.000 0.491 52 A N 0.614 123.077 122.820 -0.596 0.000 2.530 52 A HA 0.561 4.853 4.320 -0.048 0.000 0.279 52 A C -0.474 176.868 177.584 -0.402 0.000 1.109 52 A CA -0.565 50.988 52.037 -0.806 0.000 0.763 52 A CB 0.443 18.326 19.000 -1.861 0.000 1.257 52 A HN 0.523 nan 8.150 nan 0.000 0.424 53 T N 0.298 114.672 114.554 -0.299 0.000 2.856 53 T HA 0.821 5.142 4.350 -0.048 0.000 0.283 53 T C -0.345 174.232 174.700 -0.205 0.000 1.008 53 T CA -0.456 61.488 62.100 -0.260 0.000 0.997 53 T CB 1.151 69.878 68.868 -0.235 0.000 0.992 53 T HN 1.185 nan 8.240 nan 0.000 0.454 54 H N -0.734 118.251 119.070 -0.141 0.000 2.894 54 H HA 0.727 5.254 4.556 -0.049 0.000 0.368 54 H C 0.788 176.006 175.328 -0.184 0.000 1.181 54 H CA -1.018 54.912 56.048 -0.196 0.000 1.146 54 H CB 1.139 30.742 29.762 -0.266 0.000 1.839 54 H HN 0.768 nan 8.280 nan 0.000 0.557 55 G N -0.272 108.511 108.800 -0.030 0.000 3.233 55 G HA2 -0.018 3.914 3.960 -0.048 0.000 0.227 55 G HA3 -0.018 3.914 3.960 -0.048 0.000 0.227 55 G C -0.163 174.765 174.900 0.047 0.000 1.175 55 G CA -0.041 45.035 45.100 -0.040 0.000 0.781 55 G HN 0.742 nan 8.290 nan 0.000 0.542 56 D N 0.359 120.899 120.400 0.232 0.000 2.372 56 D HA 0.023 4.635 4.640 -0.048 0.000 0.243 56 D C 0.359 176.787 176.300 0.214 0.000 1.121 56 D CA -0.372 53.716 54.000 0.147 0.000 0.898 56 D CB 1.116 41.926 40.800 0.017 0.000 1.202 56 D HN -0.051 nan 8.370 nan 0.000 0.428 57 D N 1.393 121.881 120.400 0.147 0.000 2.178 57 D HA -0.087 4.525 4.640 -0.048 0.000 0.201 57 D C 0.277 176.659 176.300 0.136 0.000 0.980 57 D CA 1.029 55.100 54.000 0.117 0.000 0.842 57 D CB 0.055 40.914 40.800 0.097 0.000 0.948 57 D HN 0.303 nan 8.370 nan 0.000 0.472 58 T N 2.576 117.236 114.554 0.176 0.000 2.782 58 T HA 0.098 4.419 4.350 -0.048 0.000 0.298 58 T C 1.225 176.072 174.700 0.245 0.000 0.944 58 T CA -0.485 61.710 62.100 0.159 0.000 1.001 58 T CB 1.209 70.151 68.868 0.123 0.000 0.932 58 T HN -0.144 nan 8.240 nan 0.000 0.524 59 K N 1.645 122.154 120.400 0.182 0.000 2.442 59 K HA -0.039 4.252 4.320 -0.048 0.000 0.198 59 K C 2.281 178.997 176.600 0.194 0.000 1.042 59 K CA 0.540 56.940 56.287 0.189 0.000 0.958 59 K CB -0.233 32.303 32.500 0.060 0.000 0.766 59 K HN 0.665 nan 8.250 nan 0.000 0.474 60 S N 0.302 116.085 115.700 0.138 0.000 2.453 60 S HA -0.018 4.423 4.470 -0.048 0.000 0.231 60 S C 0.814 175.475 174.600 0.101 0.000 1.005 60 S CA 0.308 58.569 58.200 0.102 0.000 0.949 60 S CB -0.075 63.160 63.200 0.058 0.000 0.774 60 S HN 0.162 nan 8.310 nan 0.000 0.510 61 K N 1.789 122.264 120.400 0.125 0.000 2.258 61 K HA 0.439 4.730 4.320 -0.048 0.000 0.264 61 K C 0.076 176.745 176.600 0.115 0.000 1.007 61 K CA -0.078 56.210 56.287 0.003 0.000 0.941 61 K CB 0.467 32.935 32.500 -0.052 0.000 0.966 61 K HN 0.469 nan 8.250 nan 0.000 0.480 62 I N -2.287 118.233 120.570 -0.083 0.000 2.828 62 I HA 0.317 4.458 4.170 -0.048 0.000 0.302 62 I C -0.187 175.985 176.117 0.092 0.000 1.101 62 I CA -1.483 59.898 61.300 0.135 0.000 1.031 62 I CB 1.598 39.697 38.000 0.163 0.000 1.231 62 I HN 0.135 nan 8.210 nan 0.000 0.427 63 V N 3.842 123.936 119.914 0.300 0.000 2.788 63 V HA 0.002 4.094 4.120 -0.048 0.000 0.307 63 V C 0.434 176.707 176.094 0.298 0.000 1.069 63 V CA 0.168 62.628 62.300 0.267 0.000 1.173 63 V CB 0.362 32.116 31.823 -0.116 0.000 0.925 63 V HN 0.685 nan 8.190 nan 0.000 0.492 64 Q N 3.613 123.575 119.800 0.270 0.000 2.245 64 Q HA 0.452 4.763 4.340 -0.048 0.000 0.256 64 Q C -0.601 175.601 176.000 0.336 0.000 0.942 64 Q CA -0.620 55.326 55.803 0.238 0.000 0.896 64 Q CB 2.037 30.853 28.738 0.130 0.000 1.272 64 Q HN 0.598 nan 8.270 nan 0.000 0.442 65 K N 2.496 123.084 120.400 0.314 0.000 2.234 65 K HA 0.230 4.521 4.320 -0.048 0.000 0.277 65 K C -0.241 176.538 176.600 0.298 0.000 1.038 65 K CA -0.408 56.045 56.287 0.277 0.000 0.888 65 K CB 0.724 33.334 32.500 0.183 0.000 1.091 65 K HN 0.512 nan 8.250 nan 0.000 0.467 66 N N 1.837 120.635 118.700 0.164 0.000 2.741 66 N HA -0.186 4.525 4.740 -0.048 0.000 0.251 66 N C -1.134 174.231 175.510 -0.241 0.000 1.112 66 N CA 1.140 54.180 53.050 -0.017 0.000 0.750 66 N CB -1.526 36.898 38.487 -0.105 0.000 1.119 66 N HN 0.657 nan 8.380 nan 0.000 0.561 67 H N -2.023 117.086 119.070 0.065 0.000 3.016 67 H HA 0.523 5.050 4.556 -0.049 0.000 0.362 67 H C -2.452 172.924 175.328 0.080 0.000 1.233 67 H CA -1.296 54.785 56.048 0.055 0.000 1.124 67 H CB 1.608 31.385 29.762 0.026 0.000 1.850 67 H HN -0.168 nan 8.280 nan 0.000 0.549 68 P HA 0.010 nan 4.420 nan 0.000 0.272 68 P C 0.553 177.970 177.300 0.196 0.000 1.240 68 P CA -0.228 62.983 63.100 0.186 0.000 0.791 68 P CB 0.905 32.695 31.700 0.150 0.000 0.978 69 F N 1.071 121.056 119.950 0.057 0.000 2.051 69 F HA -0.207 4.297 4.527 -0.037 0.000 0.296 69 F C 2.146 177.944 175.800 -0.005 0.000 1.122 69 F CA 2.320 60.328 58.000 0.013 0.000 1.201 69 F CB -0.939 38.045 39.000 -0.026 0.000 0.978 69 F HN 0.186 nan 8.300 nan 0.000 0.472 70 T N 1.478 116.173 114.554 0.235 0.000 2.701 70 T HA -0.078 4.243 4.350 -0.048 0.000 0.263 70 T C -0.597 174.102 174.700 -0.002 0.000 1.040 70 T CA 1.905 64.074 62.100 0.116 0.000 1.147 70 T CB -1.351 67.616 68.868 0.166 0.000 0.865 70 T HN 0.171 nan 8.240 nan 0.000 0.426 71 P HA 0.039 nan 4.420 nan 0.000 0.219 71 P C 1.685 178.971 177.300 -0.023 0.000 1.150 71 P CA 0.931 64.044 63.100 0.023 0.000 0.814 71 P CB -0.484 31.257 31.700 0.069 0.000 0.787 72 G N -0.065 108.708 108.800 -0.044 0.000 2.408 72 G HA2 -0.233 3.698 3.960 -0.048 0.000 0.217 72 G HA3 -0.233 3.698 3.960 -0.048 0.000 0.217 72 G C 1.570 176.294 174.900 -0.293 0.000 1.150 72 G CA 0.428 45.404 45.100 -0.206 0.000 0.776 72 G HN 0.243 nan 8.290 nan 0.000 0.542 73 N N 1.043 119.555 118.700 -0.313 0.000 2.453 73 N HA -0.064 4.647 4.740 -0.048 0.000 0.183 73 N C 1.119 176.519 175.510 -0.183 0.000 1.041 73 N CA 0.514 53.379 53.050 -0.308 0.000 0.900 73 N CB -0.058 38.160 38.487 -0.448 0.000 0.961 73 N HN 0.186 nan 8.380 nan 0.000 0.443 74 N N 1.116 119.734 118.700 -0.136 0.000 2.322 74 N HA 0.020 4.731 4.740 -0.048 0.000 0.194 74 N C -0.461 175.005 175.510 -0.074 0.000 1.126 74 N CA 0.039 53.041 53.050 -0.081 0.000 0.845 74 N CB -0.089 38.371 38.487 -0.045 0.000 0.976 74 N HN 0.233 nan 8.380 nan 0.000 0.475 75 N N 0.126 118.758 118.700 -0.114 0.000 2.747 75 N HA -0.215 4.497 4.740 -0.048 0.000 0.249 75 N C -0.694 174.794 175.510 -0.038 0.000 1.107 75 N CA 0.453 53.442 53.050 -0.101 0.000 0.707 75 N CB -1.074 37.367 38.487 -0.077 0.000 1.054 75 N HN 0.423 nan 8.380 nan 0.000 0.555 76 Q N -0.301 119.493 119.800 -0.011 0.000 2.256 76 Q HA 0.393 4.705 4.340 -0.048 0.000 0.232 76 Q C 1.059 177.132 176.000 0.123 0.000 0.965 76 Q CA 0.061 55.890 55.803 0.043 0.000 0.908 76 Q CB 0.821 29.583 28.738 0.041 0.000 1.209 76 Q HN 0.398 nan 8.270 nan 0.000 0.489 77 S N -1.122 114.636 115.700 0.097 0.000 2.593 77 S HA 0.017 4.458 4.470 -0.048 0.000 0.217 77 S C 0.450 175.092 174.600 0.069 0.000 0.966 77 S CA -0.375 57.885 58.200 0.100 0.000 0.914 77 S CB -0.027 63.202 63.200 0.047 0.000 0.776 77 S HN 0.544 nan 8.310 nan 0.000 0.523 78 T N 3.884 118.487 114.554 0.082 0.000 2.849 78 T HA 0.041 4.362 4.350 -0.048 0.000 0.289 78 T C 0.119 174.838 174.700 0.032 0.000 1.010 78 T CA 0.622 62.757 62.100 0.057 0.000 1.161 78 T CB 0.128 69.040 68.868 0.073 0.000 0.989 78 T HN 0.403 nan 8.240 nan 0.000 0.523 79 K N 2.622 123.022 120.400 0.001 0.000 2.118 79 K HA 0.366 4.657 4.320 -0.048 0.000 0.264 79 K C 0.560 177.183 176.600 0.039 0.000 1.000 79 K CA -0.710 55.564 56.287 -0.023 0.000 0.929 79 K CB 0.968 33.453 32.500 -0.025 0.000 1.021 79 K HN 0.523 nan 8.250 nan 0.000 0.463 80 I N 2.269 122.874 120.570 0.058 0.000 2.826 80 I HA -0.160 3.982 4.170 -0.048 0.000 0.295 80 I C 0.394 176.619 176.117 0.181 0.000 1.213 80 I CA 0.833 62.203 61.300 0.116 0.000 1.436 80 I CB 0.080 38.149 38.000 0.116 0.000 1.348 80 I HN 0.654 nan 8.210 nan 0.000 0.570 81 S N 7.035 122.824 115.700 0.149 0.000 2.536 81 S HA 0.804 5.245 4.470 -0.048 0.000 0.271 81 S C -1.004 173.655 174.600 0.098 0.000 1.134 81 S CA -1.021 57.275 58.200 0.161 0.000 0.897 81 S CB 1.869 65.109 63.200 0.066 0.000 1.094 81 S HN 0.476 nan 8.310 nan 0.000 0.473 82 L N 1.437 122.730 121.223 0.118 0.000 2.393 82 L HA 0.590 4.902 4.340 -0.048 0.000 0.260 82 L C -0.418 176.427 176.870 -0.042 0.000 1.002 82 L CA -0.925 53.915 54.840 0.000 0.000 0.818 82 L CB 2.402 44.438 42.059 -0.038 0.000 1.369 82 L HN 0.796 nan 8.230 nan 0.000 0.412 83 K N 2.592 122.928 120.400 -0.106 0.000 2.349 83 K HA 0.330 4.621 4.320 -0.048 0.000 0.288 83 K C -0.485 176.065 176.600 -0.085 0.000 1.058 83 K CA -0.470 55.754 56.287 -0.105 0.000 0.953 83 K CB 0.659 33.073 32.500 -0.142 0.000 0.997 83 K HN 0.390 nan 8.250 nan 0.000 0.477 84 M N 2.870 122.428 119.600 -0.071 0.000 2.336 84 M HA 0.135 4.586 4.480 -0.048 0.000 0.256 84 M C 1.114 177.408 176.300 -0.010 0.000 1.176 84 M CA -0.088 55.172 55.300 -0.066 0.000 0.948 84 M CB 0.223 32.773 32.600 -0.083 0.000 1.393 84 M HN 0.552 nan 8.290 nan 0.000 0.528 85 E N 1.065 121.283 120.200 0.031 0.000 2.160 85 E HA -0.212 4.110 4.350 -0.048 0.000 0.195 85 E C 0.960 177.585 176.600 0.041 0.000 0.991 85 E CA 1.635 58.072 56.400 0.061 0.000 0.810 85 E CB -0.210 29.547 29.700 0.096 0.000 0.742 85 E HN 0.649 nan 8.360 nan 0.000 0.466 86 D N -1.430 118.985 120.400 0.026 0.000 2.340 86 D HA 0.069 4.680 4.640 -0.048 0.000 0.220 86 D C 1.303 177.607 176.300 0.006 0.000 1.039 86 D CA 0.748 54.759 54.000 0.018 0.000 0.866 86 D CB 0.261 41.071 40.800 0.016 0.000 0.913 86 D HN 0.224 nan 8.370 nan 0.000 0.523 87 G N 0.168 108.965 108.800 -0.004 0.000 2.213 87 G HA2 -0.271 3.660 3.960 -0.048 0.000 0.226 87 G HA3 -0.271 3.660 3.960 -0.048 0.000 0.226 87 G C 0.452 175.334 174.900 -0.030 0.000 0.992 87 G CA 0.313 45.404 45.100 -0.016 0.000 0.632 87 G HN 0.787 nan 8.290 nan 0.000 0.511 88 S N -0.031 115.651 115.700 -0.030 0.000 2.614 88 S HA 0.705 5.146 4.470 -0.048 0.000 0.265 88 S C 0.276 174.843 174.600 -0.054 0.000 1.303 88 S CA -0.424 57.753 58.200 -0.038 0.000 1.000 88 S CB 1.625 64.802 63.200 -0.038 0.000 0.935 88 S HN 0.589 nan 8.310 nan 0.000 0.551 89 I N 1.577 122.112 120.570 -0.057 0.000 2.336 89 I HA 0.375 4.516 4.170 -0.048 0.000 0.292 89 I C 0.249 176.312 176.117 -0.090 0.000 0.991 89 I CA -0.186 61.076 61.300 -0.063 0.000 1.227 89 I CB 1.749 39.720 38.000 -0.048 0.000 1.366 89 I HN 0.653 nan 8.210 nan 0.000 0.466 90 S N 5.412 121.046 115.700 -0.110 0.000 2.482 90 S HA 0.440 4.881 4.470 -0.048 0.000 0.303 90 S C -0.566 173.870 174.600 -0.274 0.000 1.091 90 S CA -0.670 57.379 58.200 -0.252 0.000 1.057 90 S CB 1.057 64.014 63.200 -0.405 0.000 1.031 90 S HN 0.548 nan 8.310 nan 0.000 0.485 91 E N 2.167 122.157 120.200 -0.351 0.000 2.248 91 E HA 0.459 4.780 4.350 -0.048 0.000 0.272 91 E C -1.354 174.924 176.600 -0.537 0.000 1.008 91 E CA -0.344 55.910 56.400 -0.243 0.000 0.856 91 E CB 1.048 30.666 29.700 -0.138 0.000 1.120 91 E HN 0.480 nan 8.360 nan 0.000 0.397 92 F N 0.730 120.651 119.950 -0.049 0.000 2.551 92 F HA 0.200 4.699 4.527 -0.046 0.000 0.316 92 F C 1.254 177.006 175.800 -0.080 0.000 1.089 92 F CA -0.714 57.261 58.000 -0.042 0.000 0.915 92 F CB 1.697 40.692 39.000 -0.008 0.000 1.186 92 F HN 0.374 nan 8.300 nan 0.000 0.456 93 E N 0.969 121.191 120.200 0.038 0.000 2.112 93 E HA 0.006 4.328 4.350 -0.048 0.000 0.190 93 E C 0.160 176.691 176.600 -0.114 0.000 0.979 93 E CA 1.053 57.414 56.400 -0.064 0.000 0.814 93 E CB 0.217 29.855 29.700 -0.104 0.000 0.762 93 E HN 0.358 nan 8.360 nan 0.000 0.460 94 K N -0.187 120.133 120.400 -0.135 0.000 2.318 94 K HA 0.646 4.937 4.320 -0.048 0.000 0.249 94 K C 0.233 176.792 176.600 -0.068 0.000 0.942 94 K CA -0.391 55.744 56.287 -0.253 0.000 0.808 94 K CB 2.485 34.486 32.500 -0.831 0.000 1.189 94 K HN 0.140 nan 8.250 nan 0.000 0.428 95 G N 0.769 109.564 108.800 -0.009 0.000 2.343 95 G HA2 0.240 4.171 3.960 -0.048 0.000 0.289 95 G HA3 0.240 4.171 3.960 -0.048 0.000 0.289 95 G C -1.940 173.054 174.900 0.157 0.000 1.295 95 G CA -0.972 44.178 45.100 0.083 0.000 0.869 95 G HN 0.307 nan 8.290 nan 0.000 0.522 96 L N 0.118 121.484 121.223 0.238 0.000 2.346 96 L HA 0.777 5.089 4.340 -0.048 0.000 0.274 96 L C 0.508 177.564 176.870 0.311 0.000 1.007 96 L CA -0.788 54.242 54.840 0.317 0.000 0.818 96 L CB 2.373 44.656 42.059 0.373 0.000 1.284 96 L HN 0.914 nan 8.230 nan 0.000 0.424 97 G N 0.142 109.120 108.800 0.295 0.000 2.557 97 G HA2 0.584 4.515 3.960 -0.048 0.000 0.310 97 G HA3 0.584 4.515 3.960 -0.048 0.000 0.310 97 G C -1.010 174.097 174.900 0.346 0.000 1.328 97 G CA -0.175 45.087 45.100 0.270 0.000 0.945 97 G HN 0.446 nan 8.290 nan 0.000 0.494 98 T N 1.024 115.718 114.554 0.233 0.000 2.838 98 T HA 0.651 4.973 4.350 -0.048 0.000 0.292 98 T C -1.084 173.497 174.700 -0.197 0.000 1.113 98 T CA -0.610 61.545 62.100 0.093 0.000 1.008 98 T CB 1.346 70.280 68.868 0.109 0.000 1.259 98 T HN 0.240 nan 8.240 nan 0.000 0.520 99 I N 2.505 122.790 120.570 -0.475 0.000 2.406 99 I HA 0.524 4.665 4.170 -0.048 0.000 0.290 99 I C 0.907 176.905 176.117 -0.200 0.000 0.999 99 I CA -0.951 60.112 61.300 -0.394 0.000 1.124 99 I CB 0.876 38.534 38.000 -0.569 0.000 1.289 99 I HN 0.859 nan 8.210 nan 0.000 0.441 100 A N 4.605 127.350 122.820 -0.125 0.000 2.492 100 A HA 0.619 4.911 4.320 -0.048 0.000 0.236 100 A C 0.665 178.186 177.584 -0.105 0.000 1.078 100 A CA 0.668 52.650 52.037 -0.091 0.000 0.773 100 A CB 0.187 19.156 19.000 -0.051 0.000 1.023 100 A HN 0.978 nan 8.150 nan 0.000 0.504 101 G N -1.225 107.501 108.800 -0.123 0.000 3.039 101 G HA2 0.476 4.408 3.960 -0.048 0.000 0.202 101 G HA3 0.476 4.408 3.960 -0.048 0.000 0.202 101 G C -0.371 174.446 174.900 -0.139 0.000 1.151 101 G CA 0.348 45.372 45.100 -0.127 0.000 0.836 101 G HN 0.909 nan 8.290 nan 0.000 0.598 102 S N 2.423 118.036 115.700 -0.145 0.000 2.383 102 S HA 0.422 4.863 4.470 -0.048 0.000 0.227 102 S C -2.128 172.380 174.600 -0.154 0.000 1.261 102 S CA -0.649 57.486 58.200 -0.109 0.000 1.262 102 S CB 0.628 63.794 63.200 -0.056 0.000 0.992 102 S HN 0.541 nan 8.310 nan 0.000 0.491 103 P HA 0.400 nan 4.420 nan 0.000 0.281 103 P C -0.361 176.738 177.300 -0.335 0.000 1.281 103 P CA -0.466 62.285 63.100 -0.582 0.000 0.811 103 P CB 0.930 31.884 31.700 -1.243 0.000 1.154 104 S N -0.325 115.209 115.700 -0.276 0.000 2.513 104 S HA 0.385 4.827 4.470 -0.048 0.000 0.276 104 S C -0.343 174.144 174.600 -0.187 0.000 1.254 104 S CA -0.200 57.882 58.200 -0.198 0.000 1.053 104 S CB -0.536 62.584 63.200 -0.132 0.000 0.958 104 S HN 0.427 nan 8.310 nan 0.000 0.491 105 T N 5.793 120.234 114.554 -0.187 0.000 2.841 105 T HA 0.484 4.805 4.350 -0.048 0.000 0.285 105 T C -0.429 174.140 174.700 -0.217 0.000 0.991 105 T CA -0.446 61.549 62.100 -0.174 0.000 0.966 105 T CB 0.672 69.446 68.868 -0.158 0.000 0.962 105 T HN 0.663 nan 8.240 nan 0.000 0.438 106 I N 2.910 123.354 120.570 -0.209 0.000 2.339 106 I HA 0.381 4.522 4.170 -0.048 0.000 0.290 106 I C 0.125 176.126 176.117 -0.194 0.000 0.994 106 I CA -0.573 60.548 61.300 -0.298 0.000 1.191 106 I CB 1.538 39.374 38.000 -0.274 0.000 1.343 106 I HN 0.484 nan 8.210 nan 0.000 0.458 107 T N 5.267 119.669 114.554 -0.253 0.000 2.807 107 T HA 0.530 4.852 4.350 -0.048 0.000 0.279 107 T C -0.885 173.697 174.700 -0.197 0.000 0.993 107 T CA -0.471 61.562 62.100 -0.112 0.000 0.970 107 T CB 0.744 69.572 68.868 -0.067 0.000 0.950 107 T HN 0.175 nan 8.240 nan 0.000 0.441 108 Y N 1.306 121.690 120.300 0.139 0.000 2.377 108 Y HA 0.399 4.920 4.550 -0.048 0.000 0.339 108 Y C 0.330 176.307 175.900 0.129 0.000 1.011 108 Y CA -1.271 56.942 58.100 0.189 0.000 1.093 108 Y CB 1.218 39.849 38.460 0.284 0.000 1.201 108 Y HN 0.509 nan 8.280 nan 0.000 0.455 109 D N 4.292 124.852 120.400 0.266 0.000 2.411 109 D HA 0.118 4.730 4.640 -0.048 0.000 0.225 109 D C 0.230 176.641 176.300 0.185 0.000 1.156 109 D CA -0.219 53.884 54.000 0.173 0.000 0.874 109 D CB 0.235 41.109 40.800 0.124 0.000 1.034 109 D HN 0.624 nan 8.370 nan 0.000 0.502 110 I N 0.968 121.600 120.570 0.103 0.000 3.889 110 I HA 0.231 4.372 4.170 -0.048 0.000 0.332 110 I C 0.147 176.211 176.117 -0.088 0.000 1.493 110 I CA -0.745 60.561 61.300 0.010 0.000 1.158 110 I CB -0.147 37.775 38.000 -0.130 0.000 1.117 110 I HN 0.146 nan 8.210 nan 0.000 0.411 111 S N 0.786 116.465 115.700 -0.036 0.000 2.537 111 S HA 0.405 4.846 4.470 -0.048 0.000 0.286 111 S C 1.392 175.936 174.600 -0.092 0.000 1.299 111 S CA 0.273 58.439 58.200 -0.056 0.000 1.067 111 S CB 0.839 64.026 63.200 -0.021 0.000 0.864 111 S HN 1.023 nan 8.310 nan 0.000 0.494 112 G N 2.338 111.074 108.800 -0.108 0.000 2.189 112 G HA2 -0.268 3.663 3.960 -0.048 0.000 0.267 112 G HA3 -0.268 3.663 3.960 -0.048 0.000 0.267 112 G C 0.887 175.668 174.900 -0.197 0.000 0.975 112 G CA 0.287 45.314 45.100 -0.121 0.000 0.644 112 G HN 1.674 nan 8.290 nan 0.000 0.537 113 A N 0.004 122.636 122.820 -0.312 0.000 2.119 113 A HA 0.517 4.809 4.320 -0.048 0.000 0.216 113 A C 2.613 179.939 177.584 -0.430 0.000 1.152 113 A CA 1.804 53.502 52.037 -0.564 0.000 0.708 113 A CB -0.536 17.756 19.000 -1.180 0.000 0.805 113 A HN 2.445 nan 8.150 nan 0.000 0.460 114 G N -0.700 107.937 108.800 -0.272 0.000 2.221 114 G HA2 -0.182 3.749 3.960 -0.048 0.000 0.265 114 G HA3 -0.182 3.749 3.960 -0.048 0.000 0.265 114 G C 0.114 174.912 174.900 -0.170 0.000 1.041 114 G CA 0.157 45.148 45.100 -0.182 0.000 0.807 114 G HN 0.796 nan 8.290 nan 0.000 0.502 115 V N 0.829 120.613 119.914 -0.216 0.000 2.529 115 V HA 0.371 4.463 4.120 -0.048 0.000 0.292 115 V C 1.701 177.767 176.094 -0.046 0.000 1.028 115 V CA 1.350 63.567 62.300 -0.138 0.000 1.074 115 V CB 1.012 32.678 31.823 -0.261 0.000 0.958 115 V HN 0.820 nan 8.190 nan 0.000 0.481 116 T N 1.089 115.655 114.554 0.019 0.000 2.959 116 T HA 0.291 4.612 4.350 -0.048 0.000 0.254 116 T C 0.322 175.073 174.700 0.085 0.000 1.003 116 T CA -0.152 61.970 62.100 0.036 0.000 0.950 116 T CB 0.380 69.262 68.868 0.024 0.000 1.090 116 T HN 0.500 nan 8.240 nan 0.000 0.503 117 K N -0.036 120.451 120.400 0.144 0.000 2.527 117 K HA 0.587 4.878 4.320 -0.048 0.000 0.260 117 K C -2.350 174.454 176.600 0.339 0.000 0.937 117 K CA -1.060 55.338 56.287 0.186 0.000 0.826 117 K CB 2.345 34.917 32.500 0.119 0.000 1.359 117 K HN 0.101 nan 8.250 nan 0.000 0.434 118 F N 4.185 124.237 119.950 0.169 0.000 2.507 118 F HA 0.612 5.110 4.527 -0.048 0.000 0.325 118 F C -1.908 173.940 175.800 0.080 0.000 1.116 118 F CA -0.883 57.216 58.000 0.165 0.000 0.930 118 F CB 1.110 40.208 39.000 0.164 0.000 1.146 118 F HN 0.464 nan 8.300 nan 0.000 0.447 119 F N 4.809 124.194 119.950 -0.942 0.000 2.540 119 F HA 0.720 5.219 4.527 -0.046 0.000 0.317 119 F C -0.999 174.129 175.800 -1.120 0.000 1.104 119 F CA -0.267 57.238 58.000 -0.826 0.000 0.913 119 F CB 1.736 40.468 39.000 -0.448 0.000 1.170 119 F HN 0.528 nan 8.300 nan 0.000 0.450 120 S N 3.824 118.574 115.700 -1.582 0.000 2.543 120 S HA 0.472 4.914 4.470 -0.048 0.000 0.274 120 S C -1.888 172.075 174.600 -1.062 0.000 1.149 120 S CA -0.512 57.104 58.200 -0.974 0.000 0.866 120 S CB 0.613 63.557 63.200 -0.428 0.000 1.111 120 S HN 0.528 nan 8.310 nan 0.000 0.457 121 Y N 2.571 122.527 120.300 -0.574 0.000 2.309 121 Y HA 0.553 5.074 4.550 -0.049 0.000 0.327 121 Y C 0.324 176.043 175.900 -0.301 0.000 1.172 121 Y CA -0.229 57.631 58.100 -0.400 0.000 1.280 121 Y CB 0.694 38.946 38.460 -0.347 0.000 1.234 121 Y HN 0.453 nan 8.280 nan 0.000 0.512 122 L N 2.386 123.573 121.223 -0.060 0.000 2.346 122 L HA 0.937 5.248 4.340 -0.048 0.000 0.274 122 L C 0.295 177.082 176.870 -0.138 0.000 1.007 122 L CA -0.658 54.103 54.840 -0.132 0.000 0.818 122 L CB 1.984 43.985 42.059 -0.096 0.000 1.284 122 L HN 0.833 nan 8.230 nan 0.000 0.424 123 G N 1.872 110.560 108.800 -0.186 0.000 2.342 123 G HA2 0.377 4.308 3.960 -0.048 0.000 0.297 123 G HA3 0.377 4.308 3.960 -0.048 0.000 0.297 123 G C -1.696 173.122 174.900 -0.137 0.000 1.313 123 G CA -0.807 44.199 45.100 -0.157 0.000 0.830 123 G HN 0.369 nan 8.290 nan 0.000 0.506 124 I N 1.202 121.718 120.570 -0.090 0.000 2.325 124 I HA 0.206 4.347 4.170 -0.048 0.000 0.291 124 I C 0.067 176.182 176.117 -0.004 0.000 1.019 124 I CA -0.373 60.916 61.300 -0.019 0.000 1.302 124 I CB 1.404 39.447 38.000 0.070 0.000 1.401 124 I HN 0.551 nan 8.210 nan 0.000 0.485 125 D N 5.004 125.427 120.400 0.038 0.000 2.472 125 D HA -0.010 4.601 4.640 -0.048 0.000 0.237 125 D C 1.315 177.687 176.300 0.120 0.000 1.141 125 D CA -0.111 53.923 54.000 0.058 0.000 0.875 125 D CB 0.900 41.752 40.800 0.086 0.000 1.192 125 D HN 0.290 nan 8.370 nan 0.000 0.450 126 R N 1.605 122.148 120.500 0.071 0.000 2.159 126 R HA -0.115 4.197 4.340 -0.048 0.000 0.237 126 R C 2.057 178.519 176.300 0.270 0.000 1.131 126 R CA 1.071 57.245 56.100 0.123 0.000 0.982 126 R CB -1.374 28.952 30.300 0.043 0.000 0.868 126 R HN 0.580 nan 8.270 nan 0.000 0.453 127 S N 0.261 116.070 115.700 0.181 0.000 2.474 127 S HA 0.108 4.549 4.470 -0.048 0.000 0.235 127 S C 1.140 175.829 174.600 0.148 0.000 0.997 127 S CA 0.300 58.587 58.200 0.146 0.000 0.949 127 S CB -0.158 63.109 63.200 0.112 0.000 0.766 127 S HN 0.329 nan 8.310 nan 0.000 0.517 128 A N 2.127 125.075 122.820 0.213 0.000 2.492 128 A HA 0.407 4.699 4.320 -0.048 0.000 0.236 128 A C 0.137 177.689 177.584 -0.053 0.000 1.078 128 A CA -0.282 51.841 52.037 0.143 0.000 0.773 128 A CB -0.035 19.100 19.000 0.226 0.000 1.023 128 A HN 0.466 nan 8.150 nan 0.000 0.504 129 N N 1.913 120.552 118.700 -0.101 0.000 2.518 129 N HA 0.358 5.069 4.740 -0.048 0.000 0.254 129 N C -2.798 172.533 175.510 -0.298 0.000 0.979 129 N CA -1.332 51.584 53.050 -0.224 0.000 0.930 129 N CB 1.725 40.128 38.487 -0.140 0.000 1.152 129 N HN 0.351 nan 8.380 nan 0.000 0.505 130 P HA 0.168 nan 4.420 nan 0.000 0.225 130 P C 1.164 178.300 177.300 -0.274 0.000 1.813 130 P CA -0.300 62.603 63.100 -0.328 0.000 1.013 130 P CB -0.351 31.085 31.700 -0.440 0.000 1.961 131 I N -0.405 119.897 120.570 -0.446 0.000 2.546 131 I HA -0.080 4.061 4.170 -0.048 0.000 0.255 131 I C 0.089 176.053 176.117 -0.256 0.000 1.163 131 I CA 0.695 61.736 61.300 -0.432 0.000 1.457 131 I CB -0.484 37.128 38.000 -0.648 0.000 1.092 131 I HN 0.107 nan 8.210 nan 0.000 0.434 132 N N -1.015 117.593 118.700 -0.153 0.000 3.308 132 N HA 0.154 4.865 4.740 -0.048 0.000 0.276 132 N C -0.019 175.567 175.510 0.128 0.000 1.533 132 N CA -0.661 52.399 53.050 0.017 0.000 0.878 132 N CB 0.365 38.886 38.487 0.058 0.000 1.566 132 N HN -0.188 nan 8.380 nan 0.000 0.546 133 E N -0.940 119.336 120.200 0.126 0.000 2.347 133 E HA -0.072 4.249 4.350 -0.048 0.000 0.196 133 E C 1.516 178.207 176.600 0.152 0.000 1.008 133 E CA 1.503 57.974 56.400 0.119 0.000 0.852 133 E CB -0.555 29.193 29.700 0.081 0.000 0.783 133 E HN 0.761 nan 8.360 nan 0.000 0.505 134 Q N -0.105 119.830 119.800 0.224 0.000 2.432 134 Q HA -0.006 4.305 4.340 -0.048 0.000 0.205 134 Q C 0.520 176.655 176.000 0.224 0.000 0.945 134 Q CA 0.614 56.531 55.803 0.191 0.000 0.924 134 Q CB -0.556 28.298 28.738 0.192 0.000 1.016 134 Q HN 0.316 nan 8.270 nan 0.000 0.503 135 Y N -0.932 119.451 120.300 0.138 0.000 2.352 135 Y HA 0.459 4.988 4.550 -0.035 0.000 0.326 135 Y C 1.177 177.124 175.900 0.079 0.000 1.166 135 Y CA -0.536 57.649 58.100 0.142 0.000 1.182 135 Y CB 1.839 40.361 38.460 0.103 0.000 1.216 135 Y HN 0.379 nan 8.280 nan 0.000 0.474 136 A N 2.326 125.270 122.820 0.205 0.000 2.667 136 A HA -0.182 4.110 4.320 -0.048 0.000 0.298 136 A C -0.727 176.930 177.584 0.122 0.000 1.483 136 A CA 0.451 52.586 52.037 0.164 0.000 0.738 136 A CB -1.654 17.466 19.000 0.201 0.000 1.067 136 A HN 0.405 nan 8.150 nan 0.000 0.451 137 K N 0.024 120.465 120.400 0.070 0.000 2.604 137 K HA 0.551 4.842 4.320 -0.048 0.000 0.247 137 K C -0.815 175.794 176.600 0.015 0.000 0.956 137 K CA -0.395 55.918 56.287 0.043 0.000 0.896 137 K CB 1.774 34.292 32.500 0.031 0.000 1.131 137 K HN 0.355 nan 8.250 nan 0.000 0.440 138 V N 3.375 123.298 119.914 0.016 0.000 2.384 138 V HA 0.094 4.185 4.120 -0.048 0.000 0.287 138 V C 0.644 176.752 176.094 0.024 0.000 1.020 138 V CA -0.490 61.819 62.300 0.014 0.000 0.850 138 V CB 1.586 33.410 31.823 0.001 0.000 0.987 138 V HN 0.563 nan 8.190 nan 0.000 0.436 139 D N 3.124 123.546 120.400 0.036 0.000 2.117 139 D HA -0.034 4.577 4.640 -0.048 0.000 0.198 139 D C 0.745 177.051 176.300 0.009 0.000 0.982 139 D CA 1.416 55.426 54.000 0.017 0.000 0.828 139 D CB 0.197 40.996 40.800 -0.000 0.000 0.967 139 D HN 0.764 nan 8.370 nan 0.000 0.464 140 K N -1.271 119.157 120.400 0.045 0.000 2.660 140 K HA 0.464 4.756 4.320 -0.048 0.000 0.285 140 K C -1.638 175.065 176.600 0.172 0.000 0.997 140 K CA -0.692 55.618 56.287 0.038 0.000 0.861 140 K CB 0.874 33.322 32.500 -0.087 0.000 1.469 140 K HN -0.158 nan 8.250 nan 0.000 0.395 141 I N 1.249 121.912 120.570 0.156 0.000 2.465 141 I HA 0.342 4.484 4.170 -0.048 0.000 0.291 141 I C -0.739 175.533 176.117 0.259 0.000 1.014 141 I CA -0.742 60.704 61.300 0.244 0.000 1.093 141 I CB 2.219 40.335 38.000 0.194 0.000 1.267 141 I HN 0.597 nan 8.210 nan 0.000 0.431 142 E N 4.463 124.845 120.200 0.303 0.000 2.227 142 E HA 0.584 4.906 4.350 -0.048 0.000 0.268 142 E C -1.373 175.363 176.600 0.226 0.000 0.907 142 E CA -0.897 55.649 56.400 0.244 0.000 0.786 142 E CB 3.212 33.051 29.700 0.232 0.000 1.191 142 E HN 0.210 nan 8.360 nan 0.000 0.411 143 V N 2.587 122.634 119.914 0.221 0.000 2.370 143 V HA 0.321 4.412 4.120 -0.048 0.000 0.283 143 V C -0.461 175.675 176.094 0.071 0.000 1.023 143 V CA -0.685 61.664 62.300 0.083 0.000 0.857 143 V CB 1.388 33.231 31.823 0.032 0.000 0.985 143 V HN 0.378 nan 8.190 nan 0.000 0.443 144 V N 5.517 125.450 119.914 0.032 0.000 2.540 144 V HA 0.554 4.645 4.120 -0.048 0.000 0.302 144 V C -0.421 175.686 176.094 0.022 0.000 1.035 144 V CA -0.608 61.715 62.300 0.039 0.000 0.873 144 V CB 2.190 34.041 31.823 0.046 0.000 0.992 144 V HN 0.581 nan 8.190 nan 0.000 0.428 145 V N 3.495 123.424 119.914 0.025 0.000 2.443 145 V HA 0.446 4.538 4.120 -0.048 0.000 0.293 145 V C -0.286 175.818 176.094 0.017 0.000 1.021 145 V CA -0.596 61.715 62.300 0.018 0.000 0.848 145 V CB 1.403 33.236 31.823 0.015 0.000 0.998 145 V HN 1.001 nan 8.190 nan 0.000 0.424 146 D N 4.496 124.905 120.400 0.016 0.000 2.689 146 D HA -0.190 4.421 4.640 -0.048 0.000 0.237 146 D C 1.310 177.618 176.300 0.014 0.000 1.148 146 D CA 1.723 55.730 54.000 0.012 0.000 0.656 146 D CB -1.066 39.738 40.800 0.007 0.000 1.050 146 D HN 1.413 nan 8.370 nan 0.000 0.426 147 G N -0.461 108.349 108.800 0.017 0.000 2.199 147 G HA2 -0.371 3.561 3.960 -0.048 0.000 0.254 147 G HA3 -0.371 3.561 3.960 -0.048 0.000 0.254 147 G C 0.327 175.240 174.900 0.021 0.000 0.982 147 G CA 0.684 45.795 45.100 0.018 0.000 0.632 147 G HN 0.629 nan 8.290 nan 0.000 0.529 148 K N 0.742 121.155 120.400 0.022 0.000 2.244 148 K HA 0.602 4.893 4.320 -0.048 0.000 0.260 148 K C 0.192 176.811 176.600 0.033 0.000 0.951 148 K CA -0.748 55.553 56.287 0.024 0.000 0.826 148 K CB 1.629 34.142 32.500 0.021 0.000 1.108 148 K HN -0.004 nan 8.250 nan 0.000 0.433 149 V N 7.266 127.199 119.914 0.032 0.000 2.421 149 V HA 0.021 4.112 4.120 -0.048 0.000 0.271 149 V C 1.185 177.305 176.094 0.044 0.000 1.031 149 V CA 0.164 62.488 62.300 0.040 0.000 1.032 149 V CB 0.077 31.912 31.823 0.020 0.000 1.009 149 V HN 0.766 nan 8.190 nan 0.000 0.477 150 I N 2.526 123.141 120.570 0.075 0.000 3.783 150 I HA 0.395 4.536 4.170 -0.048 0.000 0.310 150 I C 0.250 176.472 176.117 0.176 0.000 1.274 150 I CA 0.276 61.636 61.300 0.100 0.000 1.294 150 I CB 0.243 38.299 38.000 0.094 0.000 1.051 150 I HN 0.495 nan 8.210 nan 0.000 0.435 151 Y N 0.681 121.010 120.300 0.048 0.000 2.436 151 Y HA 0.635 5.156 4.550 -0.048 0.000 0.327 151 Y C -1.328 174.611 175.900 0.065 0.000 1.138 151 Y CA -0.842 57.295 58.100 0.062 0.000 1.042 151 Y CB 1.790 40.300 38.460 0.085 0.000 1.302 151 Y HN -0.010 nan 8.280 nan 0.000 0.439 152 S N 2.486 117.719 115.700 -0.778 0.000 2.548 152 S HA 0.300 4.741 4.470 -0.048 0.000 0.276 152 S C 0.533 174.779 174.600 -0.591 0.000 1.129 152 S CA 0.011 57.920 58.200 -0.485 0.000 0.931 152 S CB 1.256 64.326 63.200 -0.218 0.000 1.068 152 S HN 0.943 nan 8.310 nan 0.000 0.480 153 T N 2.396 116.827 114.554 -0.204 0.000 2.977 153 T HA -0.068 4.253 4.350 -0.048 0.000 0.271 153 T C 1.677 176.421 174.700 0.073 0.000 1.105 153 T CA 1.097 63.210 62.100 0.022 0.000 1.116 153 T CB -0.433 68.488 68.868 0.089 0.000 0.878 153 T HN 0.516 nan 8.240 nan 0.000 0.509 154 I N 2.658 123.205 120.570 -0.037 0.000 2.454 154 I HA -0.090 4.051 4.170 -0.048 0.000 0.254 154 I C 1.759 177.859 176.117 -0.028 0.000 1.156 154 I CA 0.942 62.229 61.300 -0.022 0.000 1.433 154 I CB -0.470 37.481 38.000 -0.081 0.000 1.082 154 I HN 0.300 nan 8.210 nan 0.000 0.432 155 N N -0.359 118.300 118.700 -0.069 0.000 2.142 155 N HA -0.167 4.545 4.740 -0.048 0.000 0.186 155 N C 1.549 177.018 175.510 -0.068 0.000 1.023 155 N CA 1.049 54.055 53.050 -0.073 0.000 0.852 155 N CB -0.084 38.344 38.487 -0.098 0.000 0.998 155 N HN 0.317 nan 8.380 nan 0.000 0.424 156 Q N -0.472 119.304 119.800 -0.039 0.000 2.376 156 Q HA 0.138 4.449 4.340 -0.048 0.000 0.206 156 Q C -0.290 175.361 176.000 -0.582 0.000 0.921 156 Q CA 0.651 56.313 55.803 -0.235 0.000 0.911 156 Q CB 0.438 29.083 28.738 -0.155 0.000 1.032 156 Q HN 0.377 nan 8.270 nan 0.000 0.510 157 F N 1.416 121.356 119.950 -0.016 0.000 2.531 157 F HA 0.292 4.789 4.527 -0.049 0.000 0.333 157 F C -1.615 174.171 175.800 -0.024 0.000 1.292 157 F CA -1.953 56.042 58.000 -0.009 0.000 1.184 157 F CB 1.421 40.425 39.000 0.007 0.000 1.426 157 F HN -0.092 nan 8.300 nan 0.000 0.559 158 P HA -0.148 nan 4.420 nan 0.000 0.221 158 P C 0.301 177.624 177.300 0.037 0.000 1.145 158 P CA 1.477 64.588 63.100 0.019 0.000 0.795 158 P CB 0.234 31.923 31.700 -0.018 0.000 0.775 159 N N -0.970 117.772 118.700 0.069 0.000 2.235 159 N HA 0.310 5.021 4.740 -0.048 0.000 0.209 159 N C 0.775 176.335 175.510 0.083 0.000 1.122 159 N CA 0.450 53.536 53.050 0.060 0.000 0.845 159 N CB 0.513 39.032 38.487 0.052 0.000 1.004 159 N HN 0.111 nan 8.380 nan 0.000 0.499 160 G N 0.269 109.142 108.800 0.123 0.000 2.660 160 G HA2 -0.206 3.725 3.960 -0.048 0.000 0.215 160 G HA3 -0.206 3.725 3.960 -0.048 0.000 0.215 160 G C -1.136 173.806 174.900 0.070 0.000 1.345 160 G CA -0.871 44.280 45.100 0.085 0.000 0.877 160 G HN 0.054 nan 8.290 nan 0.000 0.549 161 L N 0.939 122.157 121.223 -0.009 0.000 2.334 161 L HA 0.840 5.151 4.340 -0.048 0.000 0.275 161 L C 1.183 178.056 176.870 0.005 0.000 1.036 161 L CA 0.315 55.115 54.840 -0.066 0.000 0.807 161 L CB 1.877 43.859 42.059 -0.128 0.000 1.231 161 L HN 1.289 nan 8.230 nan 0.000 0.438 162 T N -2.573 111.993 114.554 0.020 0.000 2.831 162 T HA 0.291 4.612 4.350 -0.048 0.000 0.287 162 T C 0.703 175.469 174.700 0.110 0.000 1.070 162 T CA -0.390 61.759 62.100 0.081 0.000 1.010 162 T CB 0.405 69.332 68.868 0.099 0.000 1.264 162 T HN 0.426 nan 8.240 nan 0.000 0.532 163 Y N 0.800 121.116 120.300 0.027 0.000 2.256 163 Y HA 0.028 4.548 4.550 -0.050 0.000 0.288 163 Y C 1.938 177.847 175.900 0.015 0.000 1.155 163 Y CA 1.703 59.817 58.100 0.024 0.000 1.203 163 Y CB 0.028 38.512 38.460 0.040 0.000 0.980 163 Y HN 0.616 nan 8.280 nan 0.000 0.530 164 E N -0.206 120.027 120.200 0.054 0.000 2.501 164 E HA 0.117 4.439 4.350 -0.048 0.000 0.200 164 E C -0.037 176.554 176.600 -0.014 0.000 1.016 164 E CA 0.102 56.484 56.400 -0.030 0.000 0.921 164 E CB 0.055 29.785 29.700 0.050 0.000 1.034 164 E HN 0.187 nan 8.360 nan 0.000 0.468 165 T N 3.461 118.007 114.554 -0.014 0.000 2.834 165 T HA 0.176 4.497 4.350 -0.048 0.000 0.298 165 T C -2.289 172.379 174.700 -0.052 0.000 0.966 165 T CA -0.956 61.136 62.100 -0.013 0.000 1.141 165 T CB 0.834 69.654 68.868 -0.080 0.000 0.905 165 T HN -0.071 nan 8.240 nan 0.000 0.535 166 P HA 0.266 nan 4.420 nan 0.000 0.269 166 P C -0.475 176.809 177.300 -0.027 0.000 1.215 166 P CA -0.384 62.712 63.100 -0.006 0.000 0.780 166 P CB 0.386 32.118 31.700 0.055 0.000 0.898 167 A N 2.971 125.775 122.820 -0.027 0.000 2.520 167 A HA 0.140 4.431 4.320 -0.048 0.000 0.235 167 A C 0.142 177.770 177.584 0.074 0.000 1.065 167 A CA 0.293 52.325 52.037 -0.008 0.000 0.764 167 A CB -0.646 18.334 19.000 -0.032 0.000 1.002 167 A HN 0.472 nan 8.150 nan 0.000 0.502 168 I N 1.647 122.245 120.570 0.046 0.000 2.339 168 I HA 0.248 4.389 4.170 -0.048 0.000 0.290 168 I C 0.494 176.616 176.117 0.009 0.000 0.994 168 I CA -0.248 61.087 61.300 0.058 0.000 1.191 168 I CB 1.481 39.482 38.000 0.001 0.000 1.343 168 I HN 0.642 nan 8.210 nan 0.000 0.458 169 K N 6.330 126.708 120.400 -0.037 0.000 2.262 169 K HA 0.456 4.748 4.320 -0.048 0.000 0.282 169 K C -1.158 175.195 176.600 -0.411 0.000 1.066 169 K CA -0.414 55.645 56.287 -0.380 0.000 0.901 169 K CB 0.982 33.356 32.500 -0.211 0.000 1.089 169 K HN 0.401 nan 8.250 nan 0.000 0.476 170 V N 4.153 123.653 119.914 -0.690 0.000 2.370 170 V HA 0.187 4.279 4.120 -0.048 0.000 0.283 170 V C -0.679 175.052 176.094 -0.604 0.000 1.023 170 V CA -0.604 61.314 62.300 -0.638 0.000 0.857 170 V CB 1.330 32.759 31.823 -0.656 0.000 0.985 170 V HN 0.788 nan 8.190 nan 0.000 0.443 171 D N 4.408 124.642 120.400 -0.276 0.000 2.386 171 D HA 0.539 5.150 4.640 -0.048 0.000 0.247 171 D C -1.417 174.889 176.300 0.010 0.000 1.336 171 D CA -0.234 53.734 54.000 -0.055 0.000 0.976 171 D CB 1.415 42.260 40.800 0.074 0.000 1.257 171 D HN 0.384 nan 8.370 nan 0.000 0.570 172 L N 3.504 124.766 121.223 0.066 0.000 2.406 172 L HA 0.528 4.840 4.340 -0.048 0.000 0.272 172 L C -0.780 176.176 176.870 0.143 0.000 0.980 172 L CA -0.430 54.480 54.840 0.116 0.000 0.831 172 L CB 1.567 43.724 42.059 0.164 0.000 1.253 172 L HN 0.314 nan 8.230 nan 0.000 0.406 173 N N 4.922 123.687 118.700 0.109 0.000 2.479 173 N HA 0.326 5.037 4.740 -0.048 0.000 0.257 173 N C -0.831 174.741 175.510 0.103 0.000 1.232 173 N CA -0.232 52.876 53.050 0.096 0.000 0.920 173 N CB 0.679 39.208 38.487 0.069 0.000 1.105 173 N HN 0.378 nan 8.380 nan 0.000 0.444 174 I N 2.864 123.487 120.570 0.090 0.000 2.404 174 I HA 0.341 4.482 4.170 -0.048 0.000 0.293 174 I C -2.041 174.095 176.117 0.032 0.000 0.992 174 I CA -2.567 58.774 61.300 0.068 0.000 1.149 174 I CB 0.954 38.993 38.000 0.066 0.000 1.315 174 I HN 0.279 nan 8.210 nan 0.000 0.446 175 P HA 0.192 nan 4.420 nan 0.000 0.268 175 P C 0.100 177.396 177.300 -0.007 0.000 1.205 175 P CA 0.069 63.176 63.100 0.011 0.000 0.771 175 P CB 0.320 32.026 31.700 0.011 0.000 0.858 176 E N 2.330 122.524 120.200 -0.009 0.000 2.442 176 E HA -0.041 4.280 4.350 -0.048 0.000 0.262 176 E C 0.804 177.388 176.600 -0.026 0.000 1.004 176 E CA -0.026 56.361 56.400 -0.021 0.000 0.928 176 E CB -0.783 28.907 29.700 -0.017 0.000 0.937 176 E HN 0.613 nan 8.360 nan 0.000 0.446 177 N N -1.872 116.805 118.700 -0.039 0.000 2.741 177 N HA -0.146 4.566 4.740 -0.048 0.000 0.251 177 N C 0.171 175.658 175.510 -0.038 0.000 1.112 177 N CA 1.004 54.030 53.050 -0.040 0.000 0.750 177 N CB -1.979 36.492 38.487 -0.028 0.000 1.119 177 N HN 1.340 nan 8.380 nan 0.000 0.561 178 A N 0.302 123.096 122.820 -0.044 0.000 2.445 178 A HA 0.319 4.611 4.320 -0.048 0.000 0.242 178 A C 1.236 178.794 177.584 -0.044 0.000 1.075 178 A CA 0.315 52.330 52.037 -0.037 0.000 0.777 178 A CB 0.603 19.580 19.000 -0.038 0.000 1.013 178 A HN 0.284 nan 8.150 nan 0.000 0.493 179 K N 0.416 120.802 120.400 -0.023 0.000 2.387 179 K HA 0.155 4.446 4.320 -0.048 0.000 0.197 179 K C 0.076 176.684 176.600 0.013 0.000 1.127 179 K CA 0.247 56.527 56.287 -0.012 0.000 0.950 179 K CB 0.432 32.929 32.500 -0.004 0.000 1.017 179 K HN 0.546 nan 8.250 nan 0.000 0.519 180 R N 1.113 121.625 120.500 0.019 0.000 2.575 180 R HA 0.416 4.727 4.340 -0.048 0.000 0.293 180 R C -1.476 174.854 176.300 0.049 0.000 0.983 180 R CA -0.590 55.538 56.100 0.048 0.000 0.887 180 R CB 2.058 32.381 30.300 0.039 0.000 1.184 180 R HN 0.029 nan 8.270 nan 0.000 0.445 181 L N 2.268 123.551 121.223 0.100 0.000 2.362 181 L HA 0.454 4.765 4.340 -0.048 0.000 0.275 181 L C -0.971 175.978 176.870 0.132 0.000 0.998 181 L CA -0.390 54.508 54.840 0.096 0.000 0.820 181 L CB 1.884 44.003 42.059 0.100 0.000 1.270 181 L HN 0.517 nan 8.230 nan 0.000 0.415 182 Q N 5.419 125.247 119.800 0.046 0.000 2.356 182 Q HA 0.538 4.850 4.340 -0.048 0.000 0.270 182 Q C -1.515 174.465 176.000 -0.033 0.000 1.058 182 Q CA -0.695 55.120 55.803 0.021 0.000 0.802 182 Q CB 3.030 31.768 28.738 0.001 0.000 1.303 182 Q HN 0.593 nan 8.270 nan 0.000 0.444 183 L N 2.647 123.824 121.223 -0.077 0.000 2.280 183 L HA 0.515 4.826 4.340 -0.048 0.000 0.287 183 L C -0.426 176.428 176.870 -0.028 0.000 1.023 183 L CA -0.447 54.317 54.840 -0.127 0.000 0.819 183 L CB 0.831 42.598 42.059 -0.487 0.000 1.212 183 L HN 0.370 nan 8.230 nan 0.000 0.420 184 K N 2.567 123.006 120.400 0.066 0.000 2.376 184 K HA 0.518 4.809 4.320 -0.048 0.000 0.257 184 K C -0.807 175.828 176.600 0.058 0.000 0.939 184 K CA -0.507 55.767 56.287 -0.021 0.000 0.809 184 K CB 2.352 34.823 32.500 -0.048 0.000 1.121 184 K HN 0.603 nan 8.250 nan 0.000 0.425 185 S N 1.909 117.572 115.700 -0.062 0.000 2.502 185 S HA 0.470 4.911 4.470 -0.048 0.000 0.304 185 S C -1.031 173.506 174.600 -0.104 0.000 1.097 185 S CA -0.862 57.361 58.200 0.038 0.000 1.045 185 S CB 0.488 63.716 63.200 0.048 0.000 1.019 185 S HN 0.456 nan 8.310 nan 0.000 0.481 186 Y N 1.316 121.611 120.300 -0.009 0.000 2.334 186 Y HA 0.576 5.081 4.550 -0.074 0.000 0.336 186 Y C 1.186 177.061 175.900 -0.043 0.000 0.960 186 Y CA -0.985 57.099 58.100 -0.027 0.000 1.164 186 Y CB 1.609 40.057 38.460 -0.021 0.000 1.155 186 Y HN 0.909 nan 8.280 nan 0.000 0.478 187 A N 2.989 125.839 122.820 0.050 0.000 2.014 187 A HA 0.316 4.607 4.320 -0.048 0.000 0.218 187 A C 1.811 179.379 177.584 -0.027 0.000 1.163 187 A CA 1.246 53.273 52.037 -0.016 0.000 0.652 187 A CB -0.983 17.974 19.000 -0.071 0.000 0.808 187 A HN 1.199 nan 8.150 nan 0.000 0.449 188 G N -1.365 107.436 108.800 0.002 0.000 2.550 188 G HA2 -0.373 3.558 3.960 -0.048 0.000 0.277 188 G HA3 -0.373 3.558 3.960 -0.048 0.000 0.277 188 G C 0.687 175.535 174.900 -0.087 0.000 1.190 188 G CA 0.846 45.929 45.100 -0.029 0.000 0.971 188 G HN 0.599 nan 8.290 nan 0.000 0.559 189 E N 0.831 120.961 120.200 -0.118 0.000 2.077 189 E HA 0.068 4.389 4.350 -0.048 0.000 0.193 189 E C 1.077 177.513 176.600 -0.274 0.000 0.989 189 E CA 2.020 58.319 56.400 -0.168 0.000 0.800 189 E CB -0.119 29.481 29.700 -0.166 0.000 0.746 189 E HN 0.600 nan 8.360 nan 0.000 0.452 190 K N -1.061 119.129 120.400 -0.350 0.000 2.480 190 K HA 0.334 4.625 4.320 -0.048 0.000 0.258 190 K C 0.647 177.009 176.600 -0.397 0.000 0.990 190 K CA 0.234 56.179 56.287 -0.570 0.000 0.857 190 K CB 1.517 33.361 32.500 -1.093 0.000 1.384 190 K HN 0.257 nan 8.250 nan 0.000 0.446 191 T N -3.207 111.126 114.554 -0.369 0.000 3.086 191 T HA 0.128 4.450 4.350 -0.048 0.000 0.250 191 T C 0.136 174.810 174.700 -0.044 0.000 1.074 191 T CA -0.345 61.664 62.100 -0.151 0.000 0.988 191 T CB -0.077 68.749 68.868 -0.070 0.000 0.988 191 T HN 0.288 nan 8.240 nan 0.000 0.530 192 W N 2.022 123.139 121.300 -0.305 0.000 2.322 192 W HA 0.472 5.132 4.660 0.001 0.000 0.328 192 W C 1.551 177.850 176.519 -0.367 0.000 1.395 192 W CA 0.464 57.497 57.345 -0.520 0.000 1.267 192 W CB -1.005 27.751 29.460 -1.174 0.000 1.259 192 W HN 0.516 nan 8.180 nan 0.000 0.560 193 G N 2.503 111.355 108.800 0.087 0.000 2.189 193 G HA2 -0.323 3.609 3.960 -0.048 0.000 0.267 193 G HA3 -0.323 3.609 3.960 -0.048 0.000 0.267 193 G C 0.230 175.197 174.900 0.111 0.000 0.975 193 G CA 0.249 45.462 45.100 0.190 0.000 0.644 193 G HN 0.465 nan 8.290 nan 0.000 0.537 194 D N 1.792 122.218 120.400 0.043 0.000 2.801 194 D HA 0.258 4.870 4.640 -0.048 0.000 0.232 194 D C 0.614 176.907 176.300 -0.012 0.000 1.128 194 D CA 0.103 54.109 54.000 0.010 0.000 1.003 194 D CB 0.169 40.950 40.800 -0.032 0.000 1.110 194 D HN 0.399 nan 8.370 nan 0.000 0.477 195 E N 0.820 121.041 120.200 0.035 0.000 1.852 195 E HA 0.078 4.400 4.350 -0.048 0.000 0.276 195 E C 0.002 176.606 176.600 0.006 0.000 1.163 195 E CA -0.197 56.226 56.400 0.039 0.000 1.117 195 E CB 0.744 30.507 29.700 0.105 0.000 1.124 195 E HN 0.066 nan 8.360 nan 0.000 0.458 196 V N 2.907 122.789 119.914 -0.053 0.000 2.508 196 V HA 0.054 4.145 4.120 -0.048 0.000 0.281 196 V C 0.573 176.568 176.094 -0.165 0.000 1.041 196 V CA -0.426 61.789 62.300 -0.142 0.000 1.016 196 V CB 0.987 32.685 31.823 -0.209 0.000 0.984 196 V HN 0.280 nan 8.190 nan 0.000 0.478 197 V N 3.139 122.921 119.914 -0.220 0.000 2.628 197 V HA 0.586 4.677 4.120 -0.048 0.000 0.306 197 V C -1.093 174.800 176.094 -0.336 0.000 1.045 197 V CA -0.960 61.241 62.300 -0.165 0.000 0.905 197 V CB 1.459 33.246 31.823 -0.059 0.000 0.997 197 V HN 0.626 nan 8.190 nan 0.000 0.436 198 Y N 3.125 123.429 120.300 0.007 0.000 2.804 198 Y HA 0.733 5.252 4.550 -0.051 0.000 0.330 198 Y C 0.871 176.728 175.900 -0.072 0.000 1.092 198 Y CA -0.224 57.872 58.100 -0.008 0.000 1.315 198 Y CB 0.874 39.379 38.460 0.075 0.000 1.188 198 Y HN 0.959 nan 8.280 nan 0.000 0.512 199 A N 1.628 124.377 122.820 -0.119 0.000 2.366 199 A HA 0.392 4.683 4.320 -0.048 0.000 0.272 199 A C 0.609 178.070 177.584 -0.206 0.000 1.135 199 A CA -0.145 51.681 52.037 -0.351 0.000 0.804 199 A CB -0.008 18.388 19.000 -1.006 0.000 1.064 199 A HN 0.847 nan 8.150 nan 0.000 0.499 200 D N -0.371 120.021 120.400 -0.014 0.000 3.041 200 D HA -0.163 4.448 4.640 -0.048 0.000 0.220 200 D C 0.402 176.874 176.300 0.286 0.000 1.157 200 D CA 1.380 55.542 54.000 0.269 0.000 0.876 200 D CB -1.339 39.751 40.800 0.484 0.000 1.107 200 D HN 1.128 nan 8.370 nan 0.000 0.422 201 A N 0.893 123.795 122.820 0.136 0.000 2.524 201 A HA 0.403 4.694 4.320 -0.048 0.000 0.250 201 A C 0.645 178.214 177.584 -0.026 0.000 1.078 201 A CA 0.921 52.948 52.037 -0.018 0.000 0.761 201 A CB 0.321 19.351 19.000 0.050 0.000 1.012 201 A HN 0.324 nan 8.150 nan 0.000 0.500 202 K N 1.881 122.125 120.400 -0.260 0.000 2.546 202 K HA 0.657 4.948 4.320 -0.048 0.000 0.264 202 K C -1.729 174.701 176.600 -0.285 0.000 0.937 202 K CA -0.772 55.332 56.287 -0.305 0.000 0.833 202 K CB 1.144 33.443 32.500 -0.334 0.000 1.378 202 K HN 0.239 nan 8.250 nan 0.000 0.432 203 F N 0.796 120.747 119.950 0.001 0.000 2.399 203 F HA 0.409 4.906 4.527 -0.049 0.000 0.328 203 F C 0.382 176.211 175.800 0.049 0.000 1.084 203 F CA -0.494 57.569 58.000 0.104 0.000 1.053 203 F CB 2.095 41.228 39.000 0.221 0.000 1.209 203 F HN 0.434 nan 8.300 nan 0.000 0.502 204 T N 1.853 116.580 114.554 0.288 0.000 2.794 204 T HA 0.788 5.109 4.350 -0.048 0.000 0.280 204 T C -0.679 174.114 174.700 0.154 0.000 0.987 204 T CA -0.609 61.585 62.100 0.158 0.000 0.993 204 T CB 1.320 70.234 68.868 0.077 0.000 0.939 204 T HN 0.758 nan 8.240 nan 0.000 0.449 205 A N 2.347 125.233 122.820 0.111 0.000 2.486 205 A HA 0.625 4.917 4.320 -0.048 0.000 0.300 205 A C 0.359 177.934 177.584 -0.016 0.000 1.048 205 A CA -0.849 51.201 52.037 0.023 0.000 0.696 205 A CB 1.457 20.452 19.000 -0.009 0.000 1.278 205 A HN 0.767 nan 8.150 nan 0.000 0.405 206 K N 0.799 121.162 120.400 -0.061 0.000 2.361 206 K HA 0.237 4.528 4.320 -0.048 0.000 0.196 206 K C 1.046 177.606 176.600 -0.068 0.000 1.039 206 K CA 1.037 57.294 56.287 -0.050 0.000 1.001 206 K CB 0.490 32.961 32.500 -0.049 0.000 0.795 206 K HN 0.778 nan 8.250 nan 0.000 0.495 207 G N -0.265 108.461 108.800 -0.124 0.000 3.262 207 G HA2 0.265 4.197 3.960 -0.048 0.000 0.229 207 G HA3 0.265 4.197 3.960 -0.048 0.000 0.229 207 G C -1.392 173.404 174.900 -0.174 0.000 1.280 207 G CA -0.582 44.434 45.100 -0.140 0.000 0.951 207 G HN -0.108 nan 8.290 nan 0.000 0.589 208 D N -0.417 119.877 120.400 -0.178 0.000 2.342 208 D HA 0.519 5.130 4.640 -0.048 0.000 0.243 208 D C -0.638 175.538 176.300 -0.206 0.000 1.019 208 D CA -0.155 53.779 54.000 -0.110 0.000 0.864 208 D CB 2.213 43.011 40.800 -0.004 0.000 1.315 208 D HN 0.072 nan 8.370 nan 0.000 0.468 209 F N 0.000 119.959 119.950 0.015 0.000 2.286 209 F HA 0.000 4.498 4.527 -0.048 0.000 0.279 209 F CA 0.000 58.014 58.000 0.024 0.000 1.383 209 F CB 0.000 39.034 39.000 0.057 0.000 1.145 209 F HN 0.000 nan 8.300 nan 0.000 0.574