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 2vnr_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 FVN 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 0.000 174.627 174.600 0.044 0.000 1.055 39 S CA 0.000 58.221 58.200 0.035 0.000 1.107 39 S CB 0.000 63.217 63.200 0.028 0.000 0.593 40 R N 1.501 122.039 120.500 0.063 0.000 2.710 40 R HA 0.562 4.876 4.340 -0.044 0.000 0.270 40 R C -2.398 173.945 176.300 0.072 0.000 1.021 40 R CA -0.412 55.724 56.100 0.060 0.000 0.889 40 R CB 0.264 30.601 30.300 0.062 0.000 1.243 40 R HN 0.139 nan 8.270 nan 0.000 0.464 41 D N 0.798 121.209 120.400 0.020 0.000 2.304 41 D HA 0.389 5.002 4.640 -0.044 0.000 0.250 41 D C -0.568 175.698 176.300 -0.056 0.000 1.107 41 D CA -0.103 53.869 54.000 -0.046 0.000 0.885 41 D CB 1.636 42.324 40.800 -0.188 0.000 1.192 41 D HN 0.268 nan 8.370 nan 0.000 0.436 42 V N 3.438 123.322 119.914 -0.049 0.000 2.409 42 V HA 0.172 4.266 4.120 -0.044 0.000 0.290 42 V C -0.753 175.233 176.094 -0.180 0.000 1.017 42 V CA -0.871 61.422 62.300 -0.012 0.000 0.841 42 V CB 0.521 32.431 31.823 0.145 0.000 1.003 42 V HN 0.415 nan 8.190 nan 0.000 0.426 43 Y N 4.109 124.355 120.300 -0.091 0.000 2.511 43 Y HA 0.126 4.649 4.550 -0.045 0.000 0.332 43 Y C 1.232 176.977 175.900 -0.258 0.000 1.177 43 Y CA -0.206 57.800 58.100 -0.158 0.000 1.422 43 Y CB 0.701 39.106 38.460 -0.091 0.000 1.271 43 Y HN 0.506 nan 8.280 nan 0.000 0.550 44 L N 1.816 122.884 121.223 -0.258 0.000 2.079 44 L HA -0.242 4.071 4.340 -0.044 0.000 0.210 44 L C 2.330 179.151 176.870 -0.083 0.000 1.081 44 L CA 2.016 56.598 54.840 -0.429 0.000 0.752 44 L CB -1.024 40.700 42.059 -0.558 0.000 0.896 44 L HN 0.797 nan 8.230 nan 0.000 0.433 45 S N -1.910 113.820 115.700 0.050 0.000 2.507 45 S HA -0.121 4.323 4.470 -0.044 0.000 0.235 45 S C 1.272 175.891 174.600 0.031 0.000 0.988 45 S CA 0.940 59.203 58.200 0.105 0.000 0.944 45 S CB -0.408 62.848 63.200 0.093 0.000 0.762 45 S HN 0.402 nan 8.310 nan 0.000 0.526 46 D N 1.065 121.473 120.400 0.013 0.000 2.325 46 D HA 0.357 4.971 4.640 -0.044 0.000 0.225 46 D C 0.161 176.426 176.300 -0.058 0.000 1.096 46 D CA 0.171 54.163 54.000 -0.014 0.000 0.844 46 D CB 0.171 40.989 40.800 0.030 0.000 0.925 46 D HN 0.439 nan 8.370 nan 0.000 0.513 47 L N -0.091 121.096 121.223 -0.060 0.000 2.279 47 L HA 0.390 4.704 4.340 -0.044 0.000 0.262 47 L C -0.163 176.702 176.870 -0.008 0.000 1.019 47 L CA -1.079 53.731 54.840 -0.049 0.000 0.823 47 L CB 1.802 43.806 42.059 -0.092 0.000 1.358 47 L HN -0.344 nan 8.230 nan 0.000 0.432 48 D N 0.382 120.765 120.400 -0.030 0.000 2.198 48 D HA 0.283 4.897 4.640 -0.044 0.000 0.245 48 D C -0.808 175.451 176.300 -0.068 0.000 1.079 48 D CA -0.152 53.718 54.000 -0.216 0.000 0.854 48 D CB 1.179 41.861 40.800 -0.197 0.000 1.148 48 D HN 0.213 nan 8.370 nan 0.000 0.456 49 W N 1.951 123.203 121.300 -0.080 0.000 2.161 49 W HA 0.337 4.974 4.660 -0.039 0.000 0.344 49 W C 0.734 177.140 176.519 -0.189 0.000 1.262 49 W CA -0.883 56.221 57.345 -0.402 0.000 1.270 49 W CB 0.020 29.118 29.460 -0.603 0.000 1.126 49 W HN 0.279 nan 8.180 nan 0.000 0.598 50 L N 1.705 122.987 121.223 0.099 0.000 2.017 50 L HA -0.149 4.165 4.340 -0.044 0.000 0.208 50 L C 0.675 177.652 176.870 0.179 0.000 1.073 50 L CA 1.540 56.441 54.840 0.103 0.000 0.745 50 L CB -0.606 41.481 42.059 0.048 0.000 0.894 50 L HN 0.662 nan 8.230 nan 0.000 0.432 51 N N -1.336 117.451 118.700 0.145 0.000 2.927 51 N HA 0.557 5.270 4.740 -0.044 0.000 0.248 51 N C -1.310 174.017 175.510 -0.305 0.000 1.443 51 N CA -0.398 52.690 53.050 0.063 0.000 0.870 51 N CB 2.355 40.838 38.487 -0.007 0.000 1.444 51 N HN -0.100 nan 8.380 nan 0.000 0.519 52 A N 0.550 123.101 122.820 -0.449 0.000 2.604 52 A HA 0.497 4.791 4.320 -0.044 0.000 0.285 52 A C -0.262 177.107 177.584 -0.359 0.000 1.095 52 A CA -0.577 51.038 52.037 -0.702 0.000 0.842 52 A CB 0.233 18.225 19.000 -1.681 0.000 1.385 52 A HN 0.707 nan 8.150 nan 0.000 0.404 53 T N 0.149 114.540 114.554 -0.271 0.000 2.902 53 T HA 0.842 5.165 4.350 -0.044 0.000 0.280 53 T C -0.072 174.516 174.700 -0.186 0.000 0.992 53 T CA -0.067 61.885 62.100 -0.247 0.000 1.015 53 T CB 0.982 69.715 68.868 -0.225 0.000 1.044 53 T HN 1.466 nan 8.240 nan 0.000 0.520 54 H N -2.716 116.263 119.070 -0.151 0.000 2.981 54 H HA 0.631 5.160 4.556 -0.046 0.000 0.327 54 H C 0.485 175.699 175.328 -0.191 0.000 1.342 54 H CA -0.828 55.095 56.048 -0.209 0.000 1.123 54 H CB 0.923 30.508 29.762 -0.294 0.000 1.851 54 H HN 0.768 nan 8.280 nan 0.000 0.531 55 G N -0.461 108.322 108.800 -0.029 0.000 3.233 55 G HA2 0.039 3.973 3.960 -0.044 0.000 0.227 55 G HA3 0.039 3.973 3.960 -0.044 0.000 0.227 55 G C -0.198 174.723 174.900 0.036 0.000 1.175 55 G CA 0.032 45.108 45.100 -0.040 0.000 0.781 55 G HN 0.732 nan 8.290 nan 0.000 0.542 56 D N -0.245 120.274 120.400 0.199 0.000 2.399 56 D HA 0.112 4.725 4.640 -0.044 0.000 0.241 56 D C 1.046 177.448 176.300 0.171 0.000 1.133 56 D CA -0.253 53.828 54.000 0.135 0.000 0.890 56 D CB 0.872 41.720 40.800 0.080 0.000 1.201 56 D HN -0.133 nan 8.370 nan 0.000 0.432 57 D N 0.848 121.329 120.400 0.135 0.000 2.178 57 D HA -0.087 4.526 4.640 -0.044 0.000 0.201 57 D C 0.173 176.549 176.300 0.126 0.000 0.980 57 D CA 1.055 55.123 54.000 0.113 0.000 0.842 57 D CB -0.112 40.746 40.800 0.096 0.000 0.948 57 D HN 0.305 nan 8.370 nan 0.000 0.472 58 T N 1.394 116.052 114.554 0.174 0.000 2.875 58 T HA 0.162 4.486 4.350 -0.044 0.000 0.307 58 T C 1.163 176.011 174.700 0.248 0.000 1.013 58 T CA -0.324 61.878 62.100 0.170 0.000 0.970 58 T CB 1.067 70.024 68.868 0.147 0.000 0.986 58 T HN -0.018 nan 8.240 nan 0.000 0.536 59 K N 1.313 121.814 120.400 0.169 0.000 2.365 59 K HA -0.047 4.246 4.320 -0.044 0.000 0.199 59 K C 2.228 178.931 176.600 0.173 0.000 1.045 59 K CA 0.751 57.126 56.287 0.145 0.000 0.962 59 K CB 0.129 32.653 32.500 0.039 0.000 0.759 59 K HN 0.562 nan 8.250 nan 0.000 0.469 60 S N 0.525 116.321 115.700 0.160 0.000 2.527 60 S HA 0.048 4.491 4.470 -0.044 0.000 0.222 60 S C 0.594 175.296 174.600 0.171 0.000 0.985 60 S CA -0.077 58.207 58.200 0.140 0.000 0.921 60 S CB 0.007 63.259 63.200 0.088 0.000 0.772 60 S HN 0.087 nan 8.310 nan 0.000 0.529 61 K N 1.615 122.147 120.400 0.220 0.000 2.336 61 K HA 0.358 4.652 4.320 -0.044 0.000 0.262 61 K C 0.097 176.849 176.600 0.255 0.000 0.992 61 K CA 0.080 56.447 56.287 0.135 0.000 0.927 61 K CB 0.337 32.891 32.500 0.089 0.000 0.956 61 K HN 0.510 nan 8.250 nan 0.000 0.495 62 I N -2.456 118.138 120.570 0.041 0.000 2.785 62 I HA 0.306 4.450 4.170 -0.044 0.000 0.302 62 I C -0.141 176.075 176.117 0.165 0.000 1.069 62 I CA -1.472 59.961 61.300 0.220 0.000 1.045 62 I CB 1.612 39.764 38.000 0.253 0.000 1.236 62 I HN 0.127 nan 8.210 nan 0.000 0.429 63 V N 3.863 123.957 119.914 0.300 0.000 2.814 63 V HA -0.026 4.067 4.120 -0.044 0.000 0.307 63 V C 0.423 176.705 176.094 0.312 0.000 1.089 63 V CA 0.268 62.707 62.300 0.231 0.000 1.212 63 V CB 0.283 31.970 31.823 -0.225 0.000 0.912 63 V HN 0.699 nan 8.190 nan 0.000 0.497 64 Q N 3.394 123.360 119.800 0.277 0.000 2.245 64 Q HA 0.445 4.759 4.340 -0.044 0.000 0.256 64 Q C -0.606 175.588 176.000 0.324 0.000 0.942 64 Q CA -0.609 55.346 55.803 0.254 0.000 0.896 64 Q CB 1.964 30.791 28.738 0.149 0.000 1.272 64 Q HN 0.599 nan 8.270 nan 0.000 0.442 65 K N 2.641 123.214 120.400 0.288 0.000 2.253 65 K HA 0.256 4.550 4.320 -0.044 0.000 0.277 65 K C -0.216 176.435 176.600 0.085 0.000 1.053 65 K CA -0.361 56.052 56.287 0.209 0.000 0.892 65 K CB 0.714 33.297 32.500 0.138 0.000 1.102 65 K HN 0.521 nan 8.250 nan 0.000 0.469 66 N N 1.709 120.408 118.700 -0.001 0.000 2.850 66 N HA -0.183 4.531 4.740 -0.044 0.000 0.249 66 N C -1.101 174.095 175.510 -0.524 0.000 1.060 66 N CA 1.069 53.986 53.050 -0.221 0.000 0.825 66 N CB -1.548 36.759 38.487 -0.300 0.000 1.132 66 N HN 0.705 nan 8.380 nan 0.000 0.564 67 H N -1.532 117.588 119.070 0.084 0.000 3.012 67 H HA 0.417 4.946 4.556 -0.045 0.000 0.367 67 H C -2.441 172.943 175.328 0.093 0.000 1.211 67 H CA -1.264 54.826 56.048 0.071 0.000 1.139 67 H CB 2.339 32.123 29.762 0.038 0.000 1.838 67 H HN -0.153 nan 8.280 nan 0.000 0.550 68 P HA -0.046 nan 4.420 nan 0.000 0.272 68 P C 0.546 177.966 177.300 0.200 0.000 1.240 68 P CA -0.072 63.142 63.100 0.192 0.000 0.791 68 P CB 1.100 32.897 31.700 0.162 0.000 0.978 69 F N 1.829 121.818 119.950 0.064 0.000 2.046 69 F HA -0.234 4.271 4.527 -0.037 0.000 0.297 69 F C 2.217 178.022 175.800 0.008 0.000 1.123 69 F CA 2.562 60.575 58.000 0.022 0.000 1.199 69 F CB -0.953 38.033 39.000 -0.024 0.000 0.972 69 F HN 0.212 nan 8.300 nan 0.000 0.474 70 T N 1.203 115.899 114.554 0.236 0.000 2.701 70 T HA -0.058 4.265 4.350 -0.044 0.000 0.263 70 T C -0.586 174.102 174.700 -0.020 0.000 1.040 70 T CA 1.707 63.871 62.100 0.107 0.000 1.147 70 T CB -1.286 67.695 68.868 0.188 0.000 0.865 70 T HN 0.165 nan 8.240 nan 0.000 0.426 71 P HA -0.066 nan 4.420 nan 0.000 0.216 71 P C 1.724 178.968 177.300 -0.093 0.000 1.153 71 P CA 1.207 64.295 63.100 -0.021 0.000 0.858 71 P CB -0.487 31.229 31.700 0.026 0.000 0.789 72 G N -0.143 108.601 108.800 -0.092 0.000 2.459 72 G HA2 -0.278 3.655 3.960 -0.044 0.000 0.217 72 G HA3 -0.278 3.655 3.960 -0.044 0.000 0.217 72 G C 1.572 176.352 174.900 -0.201 0.000 1.183 72 G CA 0.707 45.719 45.100 -0.147 0.000 0.776 72 G HN 0.253 nan 8.290 nan 0.000 0.552 73 N N 1.046 119.573 118.700 -0.288 0.000 2.381 73 N HA -0.067 4.646 4.740 -0.044 0.000 0.182 73 N C 1.069 176.480 175.510 -0.165 0.000 1.025 73 N CA 0.581 53.461 53.050 -0.284 0.000 0.888 73 N CB -0.097 38.110 38.487 -0.468 0.000 0.965 73 N HN 0.178 nan 8.380 nan 0.000 0.438 74 N N 1.034 119.652 118.700 -0.136 0.000 2.314 74 N HA 0.029 4.742 4.740 -0.044 0.000 0.200 74 N C -0.367 175.087 175.510 -0.093 0.000 1.135 74 N CA 0.007 53.003 53.050 -0.090 0.000 0.835 74 N CB -0.141 38.309 38.487 -0.062 0.000 0.989 74 N HN 0.155 nan 8.380 nan 0.000 0.478 75 N N 0.164 118.790 118.700 -0.123 0.000 2.741 75 N HA -0.204 4.510 4.740 -0.044 0.000 0.250 75 N C -0.913 174.512 175.510 -0.142 0.000 1.115 75 N CA 0.586 53.558 53.050 -0.130 0.000 0.724 75 N CB -0.729 37.706 38.487 -0.087 0.000 1.090 75 N HN 0.432 nan 8.380 nan 0.000 0.558 76 Q N -0.745 118.959 119.800 -0.160 0.000 2.260 76 Q HA 0.375 4.688 4.340 -0.044 0.000 0.242 76 Q C 1.106 176.970 176.000 -0.226 0.000 0.932 76 Q CA 0.101 55.822 55.803 -0.137 0.000 0.891 76 Q CB 0.955 29.645 28.738 -0.080 0.000 1.222 76 Q HN 0.376 nan 8.270 nan 0.000 0.453 77 S N -0.590 115.038 115.700 -0.119 0.000 2.562 77 S HA -0.012 4.431 4.470 -0.044 0.000 0.221 77 S C 0.529 175.187 174.600 0.097 0.000 0.975 77 S CA -0.304 57.864 58.200 -0.054 0.000 0.918 77 S CB -0.120 63.088 63.200 0.013 0.000 0.772 77 S HN 0.578 nan 8.310 nan 0.000 0.531 78 T N 3.945 118.538 114.554 0.065 0.000 2.718 78 T HA 0.002 4.325 4.350 -0.044 0.000 0.265 78 T C 0.186 175.050 174.700 0.274 0.000 1.014 78 T CA 0.725 62.901 62.100 0.128 0.000 1.172 78 T CB 0.041 68.959 68.868 0.083 0.000 1.007 78 T HN 0.428 nan 8.240 nan 0.000 0.500 79 K N 2.652 123.157 120.400 0.174 0.000 2.126 79 K HA 0.386 4.679 4.320 -0.044 0.000 0.257 79 K C 0.581 177.261 176.600 0.132 0.000 1.007 79 K CA -0.740 55.623 56.287 0.126 0.000 0.928 79 K CB 1.003 33.539 32.500 0.061 0.000 1.013 79 K HN 0.510 nan 8.250 nan 0.000 0.473 80 I N 1.923 122.567 120.570 0.124 0.000 2.710 80 I HA -0.101 4.042 4.170 -0.044 0.000 0.286 80 I C 0.385 176.653 176.117 0.252 0.000 1.181 80 I CA 0.687 62.083 61.300 0.160 0.000 1.430 80 I CB 0.433 38.510 38.000 0.128 0.000 1.367 80 I HN 0.663 nan 8.210 nan 0.000 0.577 81 S N 6.903 122.726 115.700 0.206 0.000 2.541 81 S HA 0.808 5.251 4.470 -0.044 0.000 0.271 81 S C -1.035 173.654 174.600 0.148 0.000 1.133 81 S CA -0.990 57.340 58.200 0.218 0.000 0.876 81 S CB 1.823 65.084 63.200 0.100 0.000 1.105 81 S HN 0.470 nan 8.310 nan 0.000 0.470 82 L N 1.200 122.530 121.223 0.178 0.000 2.376 82 L HA 0.605 4.919 4.340 -0.044 0.000 0.258 82 L C -0.546 176.322 176.870 -0.004 0.000 1.013 82 L CA -0.934 53.938 54.840 0.054 0.000 0.822 82 L CB 2.401 44.496 42.059 0.060 0.000 1.388 82 L HN 0.786 nan 8.230 nan 0.000 0.413 83 K N 2.418 122.773 120.400 -0.075 0.000 2.276 83 K HA 0.401 4.694 4.320 -0.044 0.000 0.285 83 K C -0.582 175.987 176.600 -0.052 0.000 1.062 83 K CA -0.620 55.623 56.287 -0.073 0.000 0.918 83 K CB 0.716 33.153 32.500 -0.105 0.000 1.055 83 K HN 0.389 nan 8.250 nan 0.000 0.477 84 M N 2.565 122.135 119.600 -0.050 0.000 2.267 84 M HA 0.116 4.570 4.480 -0.044 0.000 0.303 84 M C 1.285 177.581 176.300 -0.007 0.000 1.164 84 M CA -0.034 55.237 55.300 -0.048 0.000 1.060 84 M CB 0.418 32.967 32.600 -0.086 0.000 1.455 84 M HN 0.622 nan 8.290 nan 0.000 0.483 85 E N 1.284 121.498 120.200 0.023 0.000 2.171 85 E HA -0.213 4.110 4.350 -0.044 0.000 0.197 85 E C 0.897 177.512 176.600 0.025 0.000 0.997 85 E CA 1.771 58.198 56.400 0.044 0.000 0.810 85 E CB -0.216 29.527 29.700 0.071 0.000 0.738 85 E HN 0.697 nan 8.360 nan 0.000 0.467 86 D N -1.214 119.192 120.400 0.010 0.000 2.349 86 D HA 0.034 4.647 4.640 -0.044 0.000 0.224 86 D C 1.279 177.577 176.300 -0.004 0.000 1.029 86 D CA 0.840 54.843 54.000 0.004 0.000 0.879 86 D CB 0.073 40.872 40.800 -0.002 0.000 0.906 86 D HN 0.193 nan 8.370 nan 0.000 0.528 87 G N -0.062 108.734 108.800 -0.007 0.000 2.195 87 G HA2 -0.291 3.642 3.960 -0.044 0.000 0.246 87 G HA3 -0.291 3.642 3.960 -0.044 0.000 0.246 87 G C 0.452 175.340 174.900 -0.020 0.000 0.984 87 G CA 0.384 45.480 45.100 -0.008 0.000 0.633 87 G HN 0.867 nan 8.290 nan 0.000 0.525 88 S N 0.615 116.297 115.700 -0.031 0.000 2.603 88 S HA 0.708 5.151 4.470 -0.044 0.000 0.268 88 S C 0.332 174.898 174.600 -0.056 0.000 1.317 88 S CA -0.688 57.486 58.200 -0.043 0.000 1.012 88 S CB 1.423 64.590 63.200 -0.055 0.000 0.926 88 S HN 0.512 nan 8.310 nan 0.000 0.539 89 I N 2.270 122.806 120.570 -0.058 0.000 2.331 89 I HA 0.338 4.481 4.170 -0.044 0.000 0.292 89 I C 0.228 176.279 176.117 -0.110 0.000 0.998 89 I CA -0.252 61.010 61.300 -0.063 0.000 1.267 89 I CB 0.674 38.651 38.000 -0.039 0.000 1.386 89 I HN 0.634 nan 8.210 nan 0.000 0.476 90 S N 5.726 121.334 115.700 -0.153 0.000 2.475 90 S HA 0.414 4.858 4.470 -0.044 0.000 0.298 90 S C -0.091 174.288 174.600 -0.368 0.000 1.119 90 S CA -0.735 57.255 58.200 -0.349 0.000 1.085 90 S CB 1.549 64.393 63.200 -0.594 0.000 1.028 90 S HN 0.456 nan 8.310 nan 0.000 0.489 91 E N 1.506 121.473 120.200 -0.388 0.000 2.231 91 E HA 0.435 4.758 4.350 -0.044 0.000 0.277 91 E C -1.232 175.076 176.600 -0.486 0.000 0.999 91 E CA -0.308 55.944 56.400 -0.246 0.000 0.827 91 E CB 1.021 30.651 29.700 -0.118 0.000 1.101 91 E HN 0.413 nan 8.360 nan 0.000 0.393 92 F N 1.062 120.986 119.950 -0.043 0.000 2.508 92 F HA 0.214 4.715 4.527 -0.043 0.000 0.325 92 F C 1.448 177.204 175.800 -0.074 0.000 1.090 92 F CA -0.707 57.267 58.000 -0.043 0.000 0.945 92 F CB 1.522 40.515 39.000 -0.012 0.000 1.156 92 F HN 0.401 nan 8.300 nan 0.000 0.463 93 E N 1.183 121.418 120.200 0.059 0.000 2.112 93 E HA 0.022 4.345 4.350 -0.044 0.000 0.190 93 E C -0.026 176.507 176.600 -0.112 0.000 0.979 93 E CA 1.008 57.373 56.400 -0.059 0.000 0.814 93 E CB 0.177 29.811 29.700 -0.111 0.000 0.762 93 E HN 0.542 nan 8.360 nan 0.000 0.460 94 K N -0.774 119.568 120.400 -0.096 0.000 2.385 94 K HA 0.630 4.923 4.320 -0.044 0.000 0.248 94 K C -0.078 176.523 176.600 0.001 0.000 0.955 94 K CA -0.359 55.836 56.287 -0.153 0.000 0.816 94 K CB 2.621 34.831 32.500 -0.484 0.000 1.250 94 K HN 0.111 nan 8.250 nan 0.000 0.434 95 G N 0.642 109.455 108.800 0.022 0.000 2.345 95 G HA2 0.263 4.196 3.960 -0.044 0.000 0.285 95 G HA3 0.263 4.196 3.960 -0.044 0.000 0.285 95 G C -2.138 172.846 174.900 0.141 0.000 1.297 95 G CA -0.996 44.156 45.100 0.086 0.000 0.875 95 G HN 0.340 nan 8.290 nan 0.000 0.506 96 L N 0.071 121.426 121.223 0.220 0.000 2.381 96 L HA 0.776 5.089 4.340 -0.044 0.000 0.268 96 L C 0.450 177.499 176.870 0.299 0.000 0.997 96 L CA -0.735 54.281 54.840 0.293 0.000 0.818 96 L CB 2.503 44.760 42.059 0.329 0.000 1.310 96 L HN 0.947 nan 8.230 nan 0.000 0.416 97 G N 0.045 109.010 108.800 0.275 0.000 2.544 97 G HA2 0.601 4.534 3.960 -0.044 0.000 0.313 97 G HA3 0.601 4.534 3.960 -0.044 0.000 0.313 97 G C -1.031 174.065 174.900 0.326 0.000 1.316 97 G CA -0.191 45.066 45.100 0.262 0.000 0.944 97 G HN 0.446 nan 8.290 nan 0.000 0.489 98 T N 0.763 115.456 114.554 0.232 0.000 2.804 98 T HA 0.646 4.969 4.350 -0.044 0.000 0.290 98 T C -1.150 173.442 174.700 -0.181 0.000 1.099 98 T CA -0.618 61.538 62.100 0.093 0.000 1.011 98 T CB 1.335 70.258 68.868 0.091 0.000 1.291 98 T HN 0.225 nan 8.240 nan 0.000 0.523 99 I N 2.498 122.768 120.570 -0.500 0.000 2.406 99 I HA 0.524 4.667 4.170 -0.044 0.000 0.290 99 I C 0.918 176.923 176.117 -0.187 0.000 0.999 99 I CA -1.042 60.025 61.300 -0.388 0.000 1.124 99 I CB 0.689 38.325 38.000 -0.606 0.000 1.289 99 I HN 0.866 nan 8.210 nan 0.000 0.441 100 A N 4.702 127.459 122.820 -0.106 0.000 2.507 100 A HA 0.573 4.866 4.320 -0.044 0.000 0.235 100 A C 0.712 178.241 177.584 -0.092 0.000 1.070 100 A CA 0.712 52.703 52.037 -0.077 0.000 0.768 100 A CB 0.083 19.060 19.000 -0.038 0.000 1.011 100 A HN 0.972 nan 8.150 nan 0.000 0.502 101 G N -0.971 107.756 108.800 -0.121 0.000 3.107 101 G HA2 0.490 4.423 3.960 -0.044 0.000 0.233 101 G HA3 0.490 4.423 3.960 -0.044 0.000 0.233 101 G C 0.103 174.914 174.900 -0.149 0.000 1.168 101 G CA 0.485 45.508 45.100 -0.127 0.000 0.801 101 G HN 1.609 nan 8.290 nan 0.000 0.605 102 S N 1.198 116.805 115.700 -0.154 0.000 2.592 102 S HA 0.498 4.942 4.470 -0.044 0.000 0.243 102 S C -2.062 172.446 174.600 -0.154 0.000 1.160 102 S CA -0.612 57.520 58.200 -0.114 0.000 1.145 102 S CB 0.491 63.656 63.200 -0.058 0.000 0.909 102 S HN 0.525 nan 8.310 nan 0.000 0.487 103 P HA 0.465 nan 4.420 nan 0.000 0.283 103 P C -0.445 176.654 177.300 -0.335 0.000 1.278 103 P CA -0.510 62.242 63.100 -0.579 0.000 0.834 103 P CB 1.442 32.514 31.700 -1.047 0.000 1.150 104 S N -0.348 115.181 115.700 -0.286 0.000 2.531 104 S HA 0.320 4.763 4.470 -0.044 0.000 0.279 104 S C -0.358 174.125 174.600 -0.196 0.000 1.305 104 S CA 0.082 58.163 58.200 -0.197 0.000 1.058 104 S CB -0.819 62.310 63.200 -0.118 0.000 0.899 104 S HN 0.448 nan 8.310 nan 0.000 0.493 105 T N 6.258 120.699 114.554 -0.189 0.000 2.881 105 T HA 0.450 4.774 4.350 -0.044 0.000 0.291 105 T C -0.594 173.974 174.700 -0.220 0.000 0.990 105 T CA -0.395 61.598 62.100 -0.178 0.000 0.976 105 T CB 0.534 69.306 68.868 -0.160 0.000 0.970 105 T HN 0.617 nan 8.240 nan 0.000 0.438 106 I N 3.028 123.462 120.570 -0.226 0.000 2.362 106 I HA 0.412 4.556 4.170 -0.044 0.000 0.289 106 I C 0.096 176.059 176.117 -0.257 0.000 0.994 106 I CA -0.580 60.518 61.300 -0.337 0.000 1.158 106 I CB 1.678 39.478 38.000 -0.334 0.000 1.315 106 I HN 0.463 nan 8.210 nan 0.000 0.451 107 T N 5.197 119.560 114.554 -0.319 0.000 2.824 107 T HA 0.551 4.874 4.350 -0.044 0.000 0.282 107 T C -0.983 173.541 174.700 -0.294 0.000 0.993 107 T CA -0.495 61.495 62.100 -0.182 0.000 0.967 107 T CB 0.865 69.677 68.868 -0.094 0.000 0.960 107 T HN 0.173 nan 8.240 nan 0.000 0.441 108 Y N 1.115 121.495 120.300 0.133 0.000 2.446 108 Y HA 0.391 4.914 4.550 -0.045 0.000 0.345 108 Y C 0.229 176.217 175.900 0.147 0.000 0.984 108 Y CA -1.256 56.959 58.100 0.192 0.000 1.058 108 Y CB 1.314 39.946 38.460 0.287 0.000 1.220 108 Y HN 0.492 nan 8.280 nan 0.000 0.455 109 D N 4.092 124.664 120.400 0.287 0.000 2.393 109 D HA 0.120 4.733 4.640 -0.044 0.000 0.232 109 D C 0.457 176.913 176.300 0.260 0.000 1.192 109 D CA -0.041 54.082 54.000 0.206 0.000 0.882 109 D CB 0.441 41.334 40.800 0.155 0.000 1.038 109 D HN 0.649 nan 8.370 nan 0.000 0.499 110 I N 0.964 121.625 120.570 0.152 0.000 3.904 110 I HA 0.174 4.317 4.170 -0.044 0.000 0.333 110 I C 0.380 176.432 176.117 -0.108 0.000 1.361 110 I CA -0.659 60.664 61.300 0.037 0.000 1.116 110 I CB -0.156 37.770 38.000 -0.123 0.000 1.028 110 I HN 0.138 nan 8.210 nan 0.000 0.398 111 S N 1.199 116.874 115.700 -0.042 0.000 2.544 111 S HA 0.350 4.793 4.470 -0.044 0.000 0.290 111 S C 1.384 175.913 174.600 -0.118 0.000 1.276 111 S CA 0.310 58.470 58.200 -0.068 0.000 1.075 111 S CB 0.670 63.856 63.200 -0.024 0.000 0.849 111 S HN 1.011 nan 8.310 nan 0.000 0.494 112 G N 2.576 111.295 108.800 -0.136 0.000 2.212 112 G HA2 -0.256 3.678 3.960 -0.044 0.000 0.266 112 G HA3 -0.256 3.678 3.960 -0.044 0.000 0.266 112 G C 0.869 175.626 174.900 -0.238 0.000 0.978 112 G CA 0.266 45.277 45.100 -0.148 0.000 0.632 112 G HN 1.744 nan 8.290 nan 0.000 0.537 113 A N 0.358 122.942 122.820 -0.394 0.000 2.169 113 A HA 0.539 4.832 4.320 -0.044 0.000 0.212 113 A C 2.468 179.769 177.584 -0.472 0.000 1.153 113 A CA 1.671 53.299 52.037 -0.681 0.000 0.756 113 A CB -0.569 17.521 19.000 -1.517 0.000 0.813 113 A HN 2.431 nan 8.150 nan 0.000 0.471 114 G N -0.300 108.316 108.800 -0.306 0.000 2.338 114 G HA2 -0.169 3.764 3.960 -0.044 0.000 0.296 114 G HA3 -0.169 3.764 3.960 -0.044 0.000 0.296 114 G C 0.052 174.842 174.900 -0.185 0.000 1.040 114 G CA 0.236 45.218 45.100 -0.197 0.000 1.004 114 G HN 0.749 nan 8.290 nan 0.000 0.509 115 V N 0.724 120.491 119.914 -0.245 0.000 2.479 115 V HA 0.389 4.483 4.120 -0.044 0.000 0.281 115 V C 1.689 177.712 176.094 -0.118 0.000 1.031 115 V CA 1.087 63.265 62.300 -0.204 0.000 1.038 115 V CB 1.039 32.604 31.823 -0.430 0.000 0.981 115 V HN 0.819 nan 8.190 nan 0.000 0.478 116 T N 1.145 115.670 114.554 -0.048 0.000 2.969 116 T HA 0.286 4.609 4.350 -0.044 0.000 0.250 116 T C 0.463 175.141 174.700 -0.036 0.000 1.021 116 T CA -0.145 61.935 62.100 -0.033 0.000 1.003 116 T CB 0.493 69.356 68.868 -0.008 0.000 1.040 116 T HN 0.446 nan 8.240 nan 0.000 0.492 117 K N 0.692 121.078 120.400 -0.024 0.000 2.502 117 K HA 0.581 4.874 4.320 -0.044 0.000 0.257 117 K C -2.119 174.442 176.600 -0.065 0.000 0.938 117 K CA -0.698 55.480 56.287 -0.183 0.000 0.819 117 K CB 2.642 34.908 32.500 -0.391 0.000 1.333 117 K HN 0.217 nan 8.250 nan 0.000 0.434 118 F N 2.280 121.996 119.950 -0.389 0.000 2.507 118 F HA 0.619 5.119 4.527 -0.045 0.000 0.325 118 F C -1.612 173.839 175.800 -0.582 0.000 1.116 118 F CA -1.028 56.831 58.000 -0.236 0.000 0.930 118 F CB 0.881 39.862 39.000 -0.032 0.000 1.146 118 F HN 0.394 nan 8.300 nan 0.000 0.447 119 F N 3.689 123.075 119.950 -0.939 0.000 2.540 119 F HA 0.690 5.190 4.527 -0.044 0.000 0.317 119 F C -0.062 175.067 175.800 -1.118 0.000 1.104 119 F CA -0.753 56.753 58.000 -0.823 0.000 0.913 119 F CB 2.128 40.843 39.000 -0.476 0.000 1.170 119 F HN 0.482 nan 8.300 nan 0.000 0.450 120 S N 1.490 116.791 115.700 -0.665 0.000 2.567 120 S HA 0.609 5.053 4.470 -0.044 0.000 0.270 120 S C -1.873 172.480 174.600 -0.411 0.000 1.152 120 S CA -0.599 57.330 58.200 -0.452 0.000 0.835 120 S CB 0.752 63.780 63.200 -0.287 0.000 1.115 120 S HN 0.392 nan 8.310 nan 0.000 0.459 121 Y N 1.872 122.068 120.300 -0.173 0.000 2.320 121 Y HA 0.636 5.159 4.550 -0.046 0.000 0.324 121 Y C 0.182 175.978 175.900 -0.173 0.000 1.190 121 Y CA -0.487 57.512 58.100 -0.168 0.000 1.215 121 Y CB 0.892 39.209 38.460 -0.238 0.000 1.221 121 Y HN 0.441 nan 8.280 nan 0.000 0.486 122 L N 2.048 123.279 121.223 0.013 0.000 2.362 122 L HA 0.938 5.251 4.340 -0.044 0.000 0.271 122 L C 0.180 176.973 176.870 -0.128 0.000 1.002 122 L CA -0.672 54.101 54.840 -0.111 0.000 0.818 122 L CB 2.061 44.062 42.059 -0.095 0.000 1.298 122 L HN 0.833 nan 8.230 nan 0.000 0.420 123 G N 2.009 110.700 108.800 -0.181 0.000 2.349 123 G HA2 0.378 4.311 3.960 -0.044 0.000 0.294 123 G HA3 0.378 4.311 3.960 -0.044 0.000 0.294 123 G C -1.685 173.137 174.900 -0.130 0.000 1.380 123 G CA -0.759 44.254 45.100 -0.145 0.000 0.811 123 G HN 0.206 nan 8.290 nan 0.000 0.519 124 I N 1.446 121.963 120.570 -0.088 0.000 2.352 124 I HA 0.213 4.356 4.170 -0.044 0.000 0.290 124 I C 0.488 176.593 176.117 -0.020 0.000 1.036 124 I CA -0.445 60.842 61.300 -0.021 0.000 1.336 124 I CB 0.826 38.866 38.000 0.066 0.000 1.407 124 I HN 0.618 nan 8.210 nan 0.000 0.497 125 D N 4.895 125.315 120.400 0.033 0.000 2.472 125 D HA -0.012 4.601 4.640 -0.044 0.000 0.237 125 D C 1.227 177.595 176.300 0.114 0.000 1.141 125 D CA -0.091 53.945 54.000 0.060 0.000 0.875 125 D CB 0.936 41.794 40.800 0.097 0.000 1.192 125 D HN 0.213 nan 8.370 nan 0.000 0.450 126 R N 1.425 121.972 120.500 0.079 0.000 2.200 126 R HA -0.097 4.217 4.340 -0.044 0.000 0.234 126 R C 2.111 178.579 176.300 0.279 0.000 1.127 126 R CA 1.076 57.265 56.100 0.149 0.000 0.989 126 R CB -1.377 28.968 30.300 0.074 0.000 0.869 126 R HN 0.550 nan 8.270 nan 0.000 0.459 127 S N -0.060 115.754 115.700 0.190 0.000 2.474 127 S HA 0.116 4.559 4.470 -0.044 0.000 0.235 127 S C 1.080 175.772 174.600 0.152 0.000 0.997 127 S CA 0.276 58.567 58.200 0.151 0.000 0.949 127 S CB -0.233 63.038 63.200 0.118 0.000 0.766 127 S HN 0.314 nan 8.310 nan 0.000 0.517 128 A N 2.222 125.175 122.820 0.223 0.000 2.520 128 A HA 0.357 4.650 4.320 -0.044 0.000 0.235 128 A C 0.365 177.949 177.584 0.001 0.000 1.065 128 A CA -0.240 51.897 52.037 0.166 0.000 0.764 128 A CB -0.166 18.991 19.000 0.261 0.000 1.002 128 A HN 0.423 nan 8.150 nan 0.000 0.502 129 N N 2.001 120.661 118.700 -0.067 0.000 2.527 129 N HA 0.341 5.054 4.740 -0.044 0.000 0.236 129 N C -2.593 172.729 175.510 -0.313 0.000 0.999 129 N CA -2.109 50.811 53.050 -0.216 0.000 0.935 129 N CB 1.186 39.564 38.487 -0.181 0.000 1.132 129 N HN 0.329 nan 8.380 nan 0.000 0.511 130 P HA 0.170 nan 4.420 nan 0.000 0.225 130 P C 0.986 178.107 177.300 -0.299 0.000 1.813 130 P CA -0.136 62.752 63.100 -0.354 0.000 1.013 130 P CB -0.067 31.284 31.700 -0.581 0.000 1.961 131 I N 1.037 121.318 120.570 -0.482 0.000 2.208 131 I HA -0.265 3.878 4.170 -0.044 0.000 0.245 131 I C 1.118 177.115 176.117 -0.201 0.000 1.097 131 I CA 1.544 62.562 61.300 -0.470 0.000 1.363 131 I CB -0.309 37.175 38.000 -0.859 0.000 1.051 131 I HN 0.381 nan 8.210 nan 0.000 0.413 132 N N -1.717 116.957 118.700 -0.044 0.000 3.277 132 N HA 0.009 4.723 4.740 -0.044 0.000 0.278 132 N C 0.261 175.892 175.510 0.200 0.000 1.544 132 N CA -0.586 52.526 53.050 0.103 0.000 0.869 132 N CB 0.252 38.823 38.487 0.140 0.000 1.584 132 N HN -0.108 nan 8.380 nan 0.000 0.564 133 E N -0.330 119.963 120.200 0.156 0.000 2.331 133 E HA -0.233 4.091 4.350 -0.044 0.000 0.199 133 E C 0.621 177.314 176.600 0.154 0.000 1.008 133 E CA 1.399 57.879 56.400 0.135 0.000 0.843 133 E CB -0.501 29.252 29.700 0.089 0.000 0.761 133 E HN 0.752 nan 8.360 nan 0.000 0.507 134 Q N -0.518 119.418 119.800 0.227 0.000 2.389 134 Q HA 0.056 4.369 4.340 -0.044 0.000 0.204 134 Q C -0.012 176.054 176.000 0.110 0.000 0.944 134 Q CA 0.419 56.299 55.803 0.129 0.000 0.908 134 Q CB 0.091 28.911 28.738 0.137 0.000 1.002 134 Q HN 0.331 nan 8.270 nan 0.000 0.493 135 Y N -0.216 120.189 120.300 0.176 0.000 2.419 135 Y HA 0.411 4.941 4.550 -0.034 0.000 0.328 135 Y C 0.566 176.539 175.900 0.122 0.000 1.162 135 Y CA -0.562 57.654 58.100 0.195 0.000 1.174 135 Y CB 1.377 39.930 38.460 0.154 0.000 1.228 135 Y HN 0.038 nan 8.280 nan 0.000 0.473 136 A N 2.416 125.404 122.820 0.280 0.000 2.519 136 A HA -0.248 4.045 4.320 -0.044 0.000 0.297 136 A C -0.120 177.561 177.584 0.161 0.000 1.472 136 A CA 1.292 53.460 52.037 0.218 0.000 0.739 136 A CB -1.719 17.442 19.000 0.268 0.000 1.096 136 A HN 0.605 nan 8.150 nan 0.000 0.414 137 K N 0.465 120.927 120.400 0.103 0.000 2.640 137 K HA 0.581 4.875 4.320 -0.044 0.000 0.245 137 K C -1.188 175.433 176.600 0.034 0.000 0.962 137 K CA -0.515 55.812 56.287 0.066 0.000 0.896 137 K CB 1.661 34.190 32.500 0.047 0.000 1.147 137 K HN 0.360 nan 8.250 nan 0.000 0.445 138 V N 4.119 124.054 119.914 0.035 0.000 2.448 138 V HA 0.115 4.208 4.120 -0.044 0.000 0.295 138 V C 0.262 176.376 176.094 0.034 0.000 1.025 138 V CA -0.570 61.747 62.300 0.028 0.000 0.859 138 V CB 1.612 33.444 31.823 0.014 0.000 0.988 138 V HN 0.829 nan 8.190 nan 0.000 0.431 139 D N 2.917 123.344 120.400 0.046 0.000 2.117 139 D HA -0.029 4.585 4.640 -0.044 0.000 0.198 139 D C 0.769 177.076 176.300 0.013 0.000 0.982 139 D CA 1.471 55.486 54.000 0.025 0.000 0.828 139 D CB 0.239 41.044 40.800 0.009 0.000 0.967 139 D HN 0.769 nan 8.370 nan 0.000 0.464 140 K N -1.543 118.886 120.400 0.048 0.000 2.711 140 K HA 0.491 4.785 4.320 -0.044 0.000 0.294 140 K C -1.617 175.072 176.600 0.149 0.000 1.037 140 K CA -0.728 55.576 56.287 0.028 0.000 0.858 140 K CB 0.872 33.317 32.500 -0.092 0.000 1.521 140 K HN -0.143 nan 8.250 nan 0.000 0.386 141 I N 0.894 121.535 120.570 0.118 0.000 2.582 141 I HA 0.334 4.477 4.170 -0.044 0.000 0.292 141 I C -1.025 175.215 176.117 0.206 0.000 1.066 141 I CA -0.704 60.725 61.300 0.215 0.000 1.053 141 I CB 2.399 40.499 38.000 0.167 0.000 1.241 141 I HN 0.609 nan 8.210 nan 0.000 0.421 142 E N 4.495 124.858 120.200 0.271 0.000 2.256 142 E HA 0.627 4.951 4.350 -0.044 0.000 0.267 142 E C -1.423 175.311 176.600 0.222 0.000 0.892 142 E CA -0.890 55.635 56.400 0.208 0.000 0.775 142 E CB 3.317 33.129 29.700 0.187 0.000 1.207 142 E HN 0.189 nan 8.360 nan 0.000 0.420 143 V N 2.375 122.420 119.914 0.218 0.000 2.417 143 V HA 0.358 4.451 4.120 -0.044 0.000 0.291 143 V C -0.492 175.635 176.094 0.054 0.000 1.024 143 V CA -0.752 61.594 62.300 0.076 0.000 0.861 143 V CB 1.545 33.367 31.823 -0.001 0.000 0.985 143 V HN 0.392 nan 8.190 nan 0.000 0.436 144 V N 5.319 125.239 119.914 0.011 0.000 2.540 144 V HA 0.584 4.678 4.120 -0.044 0.000 0.302 144 V C -0.426 175.669 176.094 0.001 0.000 1.035 144 V CA -0.614 61.698 62.300 0.019 0.000 0.873 144 V CB 2.129 33.969 31.823 0.028 0.000 0.992 144 V HN 0.591 nan 8.190 nan 0.000 0.428 145 V N 3.235 123.151 119.914 0.004 0.000 2.483 145 V HA 0.440 4.534 4.120 -0.044 0.000 0.297 145 V C -0.199 175.895 176.094 -0.001 0.000 1.027 145 V CA -0.620 61.677 62.300 -0.004 0.000 0.855 145 V CB 1.548 33.363 31.823 -0.013 0.000 0.995 145 V HN 0.992 nan 8.190 nan 0.000 0.424 146 D N 4.420 124.820 120.400 0.000 0.000 2.686 146 D HA -0.204 4.410 4.640 -0.044 0.000 0.235 146 D C 1.319 177.620 176.300 0.002 0.000 1.160 146 D CA 1.761 55.761 54.000 -0.000 0.000 0.645 146 D CB -0.970 39.826 40.800 -0.006 0.000 1.039 146 D HN 1.442 nan 8.370 nan 0.000 0.423 147 G N -0.370 108.433 108.800 0.006 0.000 2.176 147 G HA2 -0.342 3.592 3.960 -0.044 0.000 0.253 147 G HA3 -0.342 3.592 3.960 -0.044 0.000 0.253 147 G C 0.179 175.085 174.900 0.010 0.000 0.979 147 G CA 0.664 45.768 45.100 0.008 0.000 0.641 147 G HN 0.695 nan 8.290 nan 0.000 0.530 148 K N 0.422 120.828 120.400 0.010 0.000 2.244 148 K HA 0.703 4.997 4.320 -0.044 0.000 0.260 148 K C -0.260 176.352 176.600 0.020 0.000 0.951 148 K CA -0.967 55.327 56.287 0.012 0.000 0.826 148 K CB 2.911 35.416 32.500 0.008 0.000 1.108 148 K HN 0.112 nan 8.250 nan 0.000 0.433 149 V N 5.544 125.470 119.914 0.021 0.000 2.421 149 V HA -0.012 4.081 4.120 -0.044 0.000 0.271 149 V C 1.456 177.572 176.094 0.036 0.000 1.031 149 V CA -0.067 62.251 62.300 0.029 0.000 1.032 149 V CB -0.327 31.503 31.823 0.012 0.000 1.009 149 V HN 0.879 nan 8.190 nan 0.000 0.477 150 I N 2.721 123.329 120.570 0.062 0.000 3.783 150 I HA 0.369 4.512 4.170 -0.044 0.000 0.310 150 I C 0.276 176.494 176.117 0.168 0.000 1.274 150 I CA 0.348 61.699 61.300 0.085 0.000 1.294 150 I CB 0.205 38.247 38.000 0.070 0.000 1.051 150 I HN 0.508 nan 8.210 nan 0.000 0.435 151 Y N 0.638 120.957 120.300 0.031 0.000 2.480 151 Y HA 0.646 5.171 4.550 -0.041 0.000 0.329 151 Y C -1.359 174.577 175.900 0.060 0.000 1.127 151 Y CA -0.972 57.159 58.100 0.053 0.000 1.037 151 Y CB 1.760 40.265 38.460 0.074 0.000 1.320 151 Y HN -0.008 nan 8.280 nan 0.000 0.446 152 S N 2.310 117.449 115.700 -0.935 0.000 2.540 152 S HA 0.324 4.767 4.470 -0.044 0.000 0.275 152 S C 0.449 174.528 174.600 -0.867 0.000 1.123 152 S CA -0.003 57.774 58.200 -0.705 0.000 0.907 152 S CB 1.246 64.266 63.200 -0.300 0.000 1.081 152 S HN 0.977 nan 8.310 nan 0.000 0.476 153 T N 2.271 116.553 114.554 -0.452 0.000 3.007 153 T HA -0.057 4.266 4.350 -0.044 0.000 0.270 153 T C 1.698 176.440 174.700 0.071 0.000 1.107 153 T CA 1.051 63.109 62.100 -0.070 0.000 1.118 153 T CB -0.424 68.434 68.868 -0.017 0.000 0.889 153 T HN 0.508 nan 8.240 nan 0.000 0.506 154 I N 2.683 123.217 120.570 -0.061 0.000 2.454 154 I HA -0.087 4.056 4.170 -0.044 0.000 0.254 154 I C 1.684 177.799 176.117 -0.002 0.000 1.156 154 I CA 0.878 62.165 61.300 -0.021 0.000 1.433 154 I CB -0.525 37.421 38.000 -0.090 0.000 1.082 154 I HN 0.274 nan 8.210 nan 0.000 0.432 155 N N -0.357 118.327 118.700 -0.026 0.000 2.173 155 N HA -0.126 4.587 4.740 -0.044 0.000 0.184 155 N C 1.611 177.103 175.510 -0.030 0.000 1.025 155 N CA 1.141 54.173 53.050 -0.030 0.000 0.852 155 N CB -0.150 38.314 38.487 -0.039 0.000 0.998 155 N HN 0.428 nan 8.380 nan 0.000 0.427 156 Q N -0.709 119.087 119.800 -0.007 0.000 2.389 156 Q HA 0.111 4.424 4.340 -0.044 0.000 0.204 156 Q C -0.357 175.349 176.000 -0.490 0.000 0.944 156 Q CA 0.583 56.271 55.803 -0.192 0.000 0.908 156 Q CB 0.380 29.018 28.738 -0.167 0.000 1.002 156 Q HN 0.325 nan 8.270 nan 0.000 0.493 157 F N 0.947 120.897 119.950 -0.000 0.000 2.471 157 F HA 0.267 4.765 4.527 -0.049 0.000 0.318 157 F C -1.742 174.050 175.800 -0.014 0.000 1.308 157 F CA -2.083 55.920 58.000 0.005 0.000 1.162 157 F CB 1.280 40.292 39.000 0.020 0.000 1.383 157 F HN -0.051 nan 8.300 nan 0.000 0.552 158 P HA -0.105 nan 4.420 nan 0.000 0.225 158 P C 0.145 177.468 177.300 0.038 0.000 1.148 158 P CA 1.277 64.392 63.100 0.026 0.000 0.779 158 P CB 0.225 31.918 31.700 -0.011 0.000 0.780 159 N N -0.655 118.086 118.700 0.069 0.000 2.214 159 N HA 0.287 5.000 4.740 -0.044 0.000 0.214 159 N C 0.877 176.440 175.510 0.089 0.000 1.132 159 N CA 0.420 53.509 53.050 0.065 0.000 0.856 159 N CB 0.477 38.999 38.487 0.058 0.000 1.020 159 N HN 0.090 nan 8.380 nan 0.000 0.509 160 G N 0.550 109.420 108.800 0.117 0.000 2.698 160 G HA2 -0.253 3.681 3.960 -0.044 0.000 0.233 160 G HA3 -0.253 3.681 3.960 -0.044 0.000 0.233 160 G C -0.920 174.050 174.900 0.116 0.000 1.352 160 G CA -0.642 44.516 45.100 0.097 0.000 0.879 160 G HN 0.087 nan 8.290 nan 0.000 0.567 161 L N 1.075 122.323 121.223 0.042 0.000 2.334 161 L HA 0.845 5.158 4.340 -0.044 0.000 0.273 161 L C 1.074 177.975 176.870 0.052 0.000 1.013 161 L CA 0.392 55.240 54.840 0.013 0.000 0.816 161 L CB 2.076 44.086 42.059 -0.082 0.000 1.278 161 L HN 1.326 nan 8.230 nan 0.000 0.431 162 T N -2.540 112.058 114.554 0.074 0.000 2.716 162 T HA 0.267 4.591 4.350 -0.044 0.000 0.286 162 T C 0.624 175.406 174.700 0.137 0.000 1.052 162 T CA -0.383 61.788 62.100 0.118 0.000 1.024 162 T CB 0.309 69.255 68.868 0.130 0.000 1.349 162 T HN 0.380 nan 8.240 nan 0.000 0.525 163 Y N 1.465 121.799 120.300 0.056 0.000 2.274 163 Y HA -0.046 4.476 4.550 -0.047 0.000 0.290 163 Y C 2.489 178.416 175.900 0.046 0.000 1.145 163 Y CA 2.262 60.391 58.100 0.049 0.000 1.203 163 Y CB -0.152 38.341 38.460 0.054 0.000 0.984 163 Y HN 0.849 nan 8.280 nan 0.000 0.533 164 E N -1.410 118.867 120.200 0.127 0.000 2.435 164 E HA -0.007 4.317 4.350 -0.044 0.000 0.195 164 E C 0.269 176.884 176.600 0.024 0.000 1.029 164 E CA 0.637 57.073 56.400 0.060 0.000 0.865 164 E CB -0.458 29.303 29.700 0.101 0.000 0.833 164 E HN 0.157 nan 8.360 nan 0.000 0.510 165 T N 4.173 118.747 114.554 0.033 0.000 2.817 165 T HA 0.133 4.456 4.350 -0.044 0.000 0.295 165 T C -2.264 172.447 174.700 0.019 0.000 0.958 165 T CA -1.027 61.111 62.100 0.064 0.000 1.157 165 T CB 0.815 69.717 68.868 0.058 0.000 0.898 165 T HN 0.104 nan 8.240 nan 0.000 0.536 166 P HA 0.279 nan 4.420 nan 0.000 0.272 166 P C -0.500 176.827 177.300 0.045 0.000 1.230 166 P CA -0.545 62.581 63.100 0.043 0.000 0.788 166 P CB 0.358 32.107 31.700 0.082 0.000 0.949 167 A N 2.819 125.652 122.820 0.022 0.000 2.567 167 A HA 0.083 4.376 4.320 -0.044 0.000 0.240 167 A C 0.267 177.947 177.584 0.160 0.000 1.053 167 A CA 0.249 52.316 52.037 0.049 0.000 0.755 167 A CB -0.927 18.067 19.000 -0.009 0.000 0.978 167 A HN 0.452 nan 8.150 nan 0.000 0.507 168 I N 2.517 123.159 120.570 0.120 0.000 2.312 168 I HA 0.190 4.333 4.170 -0.044 0.000 0.291 168 I C 0.583 176.791 176.117 0.151 0.000 1.031 168 I CA -0.159 61.219 61.300 0.129 0.000 1.293 168 I CB 1.123 39.082 38.000 -0.068 0.000 1.403 168 I HN 0.663 nan 8.210 nan 0.000 0.484 169 K N 6.294 126.784 120.400 0.149 0.000 2.285 169 K HA 0.472 4.766 4.320 -0.044 0.000 0.286 169 K C -1.189 175.328 176.600 -0.139 0.000 1.072 169 K CA -0.376 55.851 56.287 -0.099 0.000 0.913 169 K CB 0.893 33.385 32.500 -0.013 0.000 1.067 169 K HN 0.415 nan 8.250 nan 0.000 0.479 170 V N 4.559 124.318 119.914 -0.259 0.000 2.409 170 V HA 0.228 4.321 4.120 -0.044 0.000 0.291 170 V C -0.794 175.146 176.094 -0.257 0.000 1.020 170 V CA -0.770 61.352 62.300 -0.298 0.000 0.848 170 V CB 1.490 33.075 31.823 -0.397 0.000 0.990 170 V HN 0.802 nan 8.190 nan 0.000 0.430 171 D N 5.616 125.904 120.400 -0.187 0.000 2.542 171 D HA 0.507 5.120 4.640 -0.044 0.000 0.252 171 D C -1.176 175.007 176.300 -0.195 0.000 1.222 171 D CA -0.201 53.692 54.000 -0.177 0.000 0.895 171 D CB 1.432 42.262 40.800 0.050 0.000 1.207 171 D HN 0.399 nan 8.370 nan 0.000 0.558 172 L N 3.046 124.114 121.223 -0.259 0.000 2.386 172 L HA 0.459 4.772 4.340 -0.044 0.000 0.271 172 L C 0.236 177.029 176.870 -0.128 0.000 0.993 172 L CA -1.007 53.767 54.840 -0.111 0.000 0.819 172 L CB 2.024 44.093 42.059 0.016 0.000 1.294 172 L HN 0.214 nan 8.230 nan 0.000 0.414 173 N N 2.816 121.477 118.700 -0.065 0.000 2.520 173 N HA 0.356 5.069 4.740 -0.044 0.000 0.273 173 N C -0.864 174.632 175.510 -0.024 0.000 1.155 173 N CA -0.407 52.613 53.050 -0.049 0.000 0.967 173 N CB 1.098 39.571 38.487 -0.023 0.000 1.092 173 N HN 0.288 nan 8.380 nan 0.000 0.457 174 I N 3.100 123.652 120.570 -0.031 0.000 2.377 174 I HA 0.330 4.473 4.170 -0.044 0.000 0.293 174 I C -1.984 174.111 176.117 -0.037 0.000 0.987 174 I CA -2.720 58.563 61.300 -0.029 0.000 1.185 174 I CB 0.771 38.745 38.000 -0.044 0.000 1.341 174 I HN 0.298 nan 8.210 nan 0.000 0.455 175 P HA 0.055 nan 4.420 nan 0.000 0.266 175 P C -0.250 177.024 177.300 -0.044 0.000 1.195 175 P CA -0.186 62.896 63.100 -0.030 0.000 0.768 175 P CB 0.303 31.989 31.700 -0.023 0.000 0.838 176 E N 2.140 122.316 120.200 -0.039 0.000 2.398 176 E HA 0.024 4.347 4.350 -0.044 0.000 0.263 176 E C 0.036 176.606 176.600 -0.050 0.000 1.046 176 E CA -0.558 55.813 56.400 -0.048 0.000 0.908 176 E CB -0.177 29.500 29.700 -0.039 0.000 0.963 176 E HN 0.285 nan 8.360 nan 0.000 0.431 177 N N -0.725 117.938 118.700 -0.062 0.000 2.800 177 N HA -0.206 4.507 4.740 -0.044 0.000 0.250 177 N C -0.558 174.918 175.510 -0.057 0.000 1.078 177 N CA 1.121 54.135 53.050 -0.059 0.000 0.804 177 N CB -1.787 36.675 38.487 -0.043 0.000 1.135 177 N HN 0.744 nan 8.380 nan 0.000 0.565 178 A N 0.469 123.249 122.820 -0.067 0.000 2.483 178 A HA 0.253 4.546 4.320 -0.044 0.000 0.238 178 A C 1.239 178.785 177.584 -0.063 0.000 1.070 178 A CA 0.579 52.580 52.037 -0.061 0.000 0.770 178 A CB 0.460 19.416 19.000 -0.073 0.000 1.008 178 A HN 0.320 nan 8.150 nan 0.000 0.497 179 K N 0.290 120.668 120.400 -0.037 0.000 2.387 179 K HA 0.160 4.453 4.320 -0.044 0.000 0.197 179 K C 0.051 176.655 176.600 0.008 0.000 1.127 179 K CA 0.333 56.608 56.287 -0.020 0.000 0.950 179 K CB 0.384 32.878 32.500 -0.011 0.000 1.017 179 K HN 0.535 nan 8.250 nan 0.000 0.519 180 R N 0.867 121.374 120.500 0.012 0.000 2.621 180 R HA 0.437 4.750 4.340 -0.044 0.000 0.284 180 R C -1.545 174.781 176.300 0.043 0.000 0.998 180 R CA -0.613 55.514 56.100 0.044 0.000 0.895 180 R CB 1.841 32.160 30.300 0.032 0.000 1.195 180 R HN 0.026 nan 8.270 nan 0.000 0.450 181 L N 1.697 122.980 121.223 0.100 0.000 2.385 181 L HA 0.484 4.797 4.340 -0.044 0.000 0.273 181 L C -1.018 175.923 176.870 0.118 0.000 0.990 181 L CA -0.381 54.514 54.840 0.090 0.000 0.821 181 L CB 2.086 44.215 42.059 0.116 0.000 1.279 181 L HN 0.524 nan 8.230 nan 0.000 0.412 182 Q N 5.031 124.849 119.800 0.029 0.000 2.375 182 Q HA 0.570 4.883 4.340 -0.044 0.000 0.271 182 Q C -1.548 174.418 176.000 -0.058 0.000 1.074 182 Q CA -0.713 55.088 55.803 -0.003 0.000 0.808 182 Q CB 3.055 31.782 28.738 -0.018 0.000 1.327 182 Q HN 0.578 nan 8.270 nan 0.000 0.441 183 L N 2.511 123.673 121.223 -0.102 0.000 2.276 183 L HA 0.505 4.818 4.340 -0.044 0.000 0.286 183 L C -0.537 176.310 176.870 -0.038 0.000 1.024 183 L CA -0.473 54.275 54.840 -0.152 0.000 0.826 183 L CB 0.742 42.479 42.059 -0.537 0.000 1.211 183 L HN 0.350 nan 8.230 nan 0.000 0.422 184 K N 2.536 122.976 120.400 0.066 0.000 2.244 184 K HA 0.566 4.859 4.320 -0.044 0.000 0.260 184 K C -0.602 176.045 176.600 0.078 0.000 0.951 184 K CA -0.516 55.765 56.287 -0.009 0.000 0.826 184 K CB 2.301 34.778 32.500 -0.038 0.000 1.108 184 K HN 0.586 nan 8.250 nan 0.000 0.433 185 S N 1.843 117.509 115.700 -0.057 0.000 2.532 185 S HA 0.462 4.906 4.470 -0.044 0.000 0.299 185 S C -1.094 173.423 174.600 -0.138 0.000 1.105 185 S CA -0.867 57.349 58.200 0.026 0.000 1.018 185 S CB 0.485 63.719 63.200 0.057 0.000 1.021 185 S HN 0.470 nan 8.310 nan 0.000 0.483 186 Y N 1.396 121.691 120.300 -0.009 0.000 2.334 186 Y HA 0.589 5.104 4.550 -0.057 0.000 0.336 186 Y C 1.173 177.052 175.900 -0.037 0.000 0.960 186 Y CA -0.924 57.161 58.100 -0.025 0.000 1.164 186 Y CB 1.690 40.136 38.460 -0.024 0.000 1.155 186 Y HN 0.928 nan 8.280 nan 0.000 0.478 187 A N 2.941 125.792 122.820 0.053 0.000 2.067 187 A HA 0.348 4.642 4.320 -0.044 0.000 0.217 187 A C 1.756 179.336 177.584 -0.007 0.000 1.156 187 A CA 1.149 53.187 52.037 0.002 0.000 0.683 187 A CB -0.943 18.030 19.000 -0.045 0.000 0.808 187 A HN 1.201 nan 8.150 nan 0.000 0.455 188 G N -0.457 108.355 108.800 0.020 0.000 2.527 188 G HA2 -0.399 3.534 3.960 -0.044 0.000 0.268 188 G HA3 -0.399 3.534 3.960 -0.044 0.000 0.268 188 G C 0.816 175.671 174.900 -0.075 0.000 1.175 188 G CA 0.634 45.722 45.100 -0.019 0.000 0.962 188 G HN 0.506 nan 8.290 nan 0.000 0.560 189 E N 0.556 120.686 120.200 -0.116 0.000 2.077 189 E HA -0.005 4.319 4.350 -0.044 0.000 0.193 189 E C 0.860 177.302 176.600 -0.263 0.000 0.989 189 E CA 1.571 57.867 56.400 -0.172 0.000 0.800 189 E CB -0.098 29.489 29.700 -0.189 0.000 0.746 189 E HN 0.504 nan 8.360 nan 0.000 0.452 190 K N -1.313 118.886 120.400 -0.334 0.000 2.512 190 K HA 0.154 4.448 4.320 -0.044 0.000 0.263 190 K C 0.028 176.436 176.600 -0.320 0.000 0.966 190 K CA 0.117 56.094 56.287 -0.517 0.000 0.851 190 K CB 1.815 33.649 32.500 -1.110 0.000 1.395 190 K HN -0.087 nan 8.250 nan 0.000 0.440 191 T N -2.709 111.725 114.554 -0.199 0.000 3.107 191 T HA 0.083 4.406 4.350 -0.044 0.000 0.249 191 T C 0.081 174.845 174.700 0.106 0.000 1.096 191 T CA -0.363 61.721 62.100 -0.028 0.000 1.012 191 T CB -0.128 68.751 68.868 0.018 0.000 0.977 191 T HN 0.329 nan 8.240 nan 0.000 0.527 192 W N 2.144 123.341 121.300 -0.172 0.000 2.417 192 W HA 0.466 5.126 4.660 -0.000 0.000 0.332 192 W C 1.501 177.978 176.519 -0.069 0.000 1.413 192 W CA 0.344 57.545 57.345 -0.240 0.000 1.299 192 W CB -1.150 27.867 29.460 -0.739 0.000 1.304 192 W HN 0.518 nan 8.180 nan 0.000 0.565 193 G N 2.730 111.711 108.800 0.302 0.000 2.166 193 G HA2 -0.322 3.611 3.960 -0.044 0.000 0.260 193 G HA3 -0.322 3.611 3.960 -0.044 0.000 0.260 193 G C 0.219 175.234 174.900 0.191 0.000 0.986 193 G CA 0.140 45.419 45.100 0.298 0.000 0.683 193 G HN 0.464 nan 8.290 nan 0.000 0.527 194 D N 1.615 122.088 120.400 0.121 0.000 2.934 194 D HA 0.236 4.850 4.640 -0.044 0.000 0.237 194 D C 0.660 176.978 176.300 0.029 0.000 1.158 194 D CA 0.054 54.092 54.000 0.064 0.000 0.971 194 D CB 0.171 40.981 40.800 0.017 0.000 1.123 194 D HN 0.383 nan 8.370 nan 0.000 0.467 195 E N 0.734 120.979 120.200 0.075 0.000 1.774 195 E HA 0.052 4.375 4.350 -0.044 0.000 0.265 195 E C 0.029 176.645 176.600 0.027 0.000 1.207 195 E CA -0.068 56.375 56.400 0.072 0.000 1.054 195 E CB 0.593 30.371 29.700 0.131 0.000 1.074 195 E HN 0.057 nan 8.360 nan 0.000 0.433 196 V N 3.179 123.076 119.914 -0.028 0.000 2.530 196 V HA 0.108 4.202 4.120 -0.044 0.000 0.282 196 V C 0.509 176.523 176.094 -0.134 0.000 1.048 196 V CA -0.509 61.718 62.300 -0.121 0.000 0.997 196 V CB 1.236 32.952 31.823 -0.178 0.000 0.987 196 V HN 0.316 nan 8.190 nan 0.000 0.477 197 V N 3.022 122.814 119.914 -0.204 0.000 2.680 197 V HA 0.604 4.697 4.120 -0.044 0.000 0.309 197 V C -1.216 174.693 176.094 -0.309 0.000 1.052 197 V CA -0.970 61.242 62.300 -0.146 0.000 0.908 197 V CB 1.604 33.398 31.823 -0.049 0.000 1.001 197 V HN 0.638 nan 8.190 nan 0.000 0.431 198 Y N 3.001 123.304 120.300 0.004 0.000 2.717 198 Y HA 0.739 5.262 4.550 -0.046 0.000 0.329 198 Y C 0.849 176.700 175.900 -0.081 0.000 1.017 198 Y CA -0.294 57.807 58.100 0.002 0.000 1.275 198 Y CB 1.084 39.602 38.460 0.096 0.000 1.109 198 Y HN 0.959 nan 8.280 nan 0.000 0.511 199 A N 1.979 124.715 122.820 -0.141 0.000 2.362 199 A HA 0.357 4.650 4.320 -0.044 0.000 0.276 199 A C 0.619 178.037 177.584 -0.277 0.000 1.153 199 A CA -0.071 51.689 52.037 -0.461 0.000 0.813 199 A CB -0.114 18.138 19.000 -1.247 0.000 1.081 199 A HN 0.893 nan 8.150 nan 0.000 0.507 200 D N 0.296 120.665 120.400 -0.052 0.000 3.041 200 D HA -0.164 4.450 4.640 -0.044 0.000 0.220 200 D C 0.357 176.723 176.300 0.110 0.000 1.157 200 D CA 1.267 55.387 54.000 0.200 0.000 0.876 200 D CB -1.335 39.663 40.800 0.330 0.000 1.107 200 D HN 1.147 nan 8.370 nan 0.000 0.422 201 A N 0.991 123.833 122.820 0.037 0.000 2.522 201 A HA 0.403 4.696 4.320 -0.044 0.000 0.256 201 A C 0.680 178.143 177.584 -0.201 0.000 1.086 201 A CA 0.999 52.959 52.037 -0.128 0.000 0.763 201 A CB 0.262 19.288 19.000 0.043 0.000 1.024 201 A HN 0.388 nan 8.150 nan 0.000 0.502 202 K N 1.804 121.947 120.400 -0.429 0.000 2.556 202 K HA 0.695 4.989 4.320 -0.044 0.000 0.274 202 K C -1.700 174.710 176.600 -0.317 0.000 0.966 202 K CA -0.829 55.174 56.287 -0.472 0.000 0.865 202 K CB 1.129 33.227 32.500 -0.670 0.000 1.444 202 K HN 0.229 nan 8.250 nan 0.000 0.433 203 F N 0.646 120.586 119.950 -0.017 0.000 2.399 203 F HA 0.362 4.862 4.527 -0.045 0.000 0.328 203 F C 0.440 176.305 175.800 0.108 0.000 1.084 203 F CA -0.693 57.361 58.000 0.089 0.000 1.053 203 F CB 2.011 41.112 39.000 0.169 0.000 1.209 203 F HN 0.409 nan 8.300 nan 0.000 0.502 204 T N 2.284 117.056 114.554 0.363 0.000 2.743 204 T HA 0.688 5.012 4.350 -0.044 0.000 0.293 204 T C -0.362 174.453 174.700 0.193 0.000 0.945 204 T CA -0.391 61.861 62.100 0.254 0.000 1.030 204 T CB 0.576 69.592 68.868 0.248 0.000 0.912 204 T HN 0.722 nan 8.240 nan 0.000 0.483 205 A N 3.177 126.100 122.820 0.171 0.000 2.449 205 A HA 0.606 4.899 4.320 -0.044 0.000 0.302 205 A C 0.589 178.196 177.584 0.038 0.000 1.048 205 A CA -0.906 51.184 52.037 0.089 0.000 0.708 205 A CB 1.430 20.550 19.000 0.201 0.000 1.274 205 A HN 0.750 nan 8.150 nan 0.000 0.410 206 K N 1.196 121.573 120.400 -0.038 0.000 2.076 206 K HA 0.173 4.467 4.320 -0.044 0.000 0.204 206 K C 1.200 177.775 176.600 -0.041 0.000 1.051 206 K CA 1.380 57.648 56.287 -0.032 0.000 0.949 206 K CB 0.085 32.554 32.500 -0.052 0.000 0.726 206 K HN 0.738 nan 8.250 nan 0.000 0.443 207 G N 0.106 108.836 108.800 -0.117 0.000 2.938 207 G HA2 0.096 4.030 3.960 -0.044 0.000 0.258 207 G HA3 0.096 4.030 3.960 -0.044 0.000 0.258 207 G C -1.352 173.479 174.900 -0.115 0.000 1.356 207 G CA -0.564 44.463 45.100 -0.122 0.000 1.052 207 G HN 0.043 nan 8.290 nan 0.000 0.550 208 D N -0.728 119.624 120.400 -0.079 0.000 2.304 208 D HA 0.287 4.901 4.640 -0.044 0.000 0.247 208 D C -0.772 175.475 176.300 -0.088 0.000 1.089 208 D CA -0.083 53.927 54.000 0.017 0.000 0.910 208 D CB 0.901 41.719 40.800 0.029 0.000 1.199 208 D HN -0.033 nan 8.370 nan 0.000 0.426 209 F N 1.357 121.326 119.950 0.031 0.000 2.403 209 F HA 0.217 4.717 4.527 -0.045 0.000 0.326 209 F C 0.788 176.610 175.800 0.038 0.000 1.081 209 F CA -0.852 57.172 58.000 0.039 0.000 1.041 209 F CB 1.403 40.447 39.000 0.073 0.000 1.234 209 F HN 0.053 nan 8.300 nan 0.000 0.503 210 V N 2.052 122.100 119.914 0.223 0.000 2.963 210 V HA 0.431 4.524 4.120 -0.044 0.000 0.306 210 V C 0.284 176.461 176.094 0.138 0.000 1.077 210 V CA 0.492 62.874 62.300 0.136 0.000 1.124 210 V CB 0.288 32.172 31.823 0.103 0.000 0.987 210 V HN 0.975 nan 8.190 nan 0.000 0.487 211 N N 0.000 118.755 118.700 0.091 0.000 1.763 211 N HA 0.000 4.713 4.740 -0.044 0.000 0.220 211 N CA 0.000 nan 53.050 nan 0.000 0.885 211 N CB 0.000 nan 38.487 nan 0.000 1.341 211 N HN 0.000 nan 8.380 nan 0.000 0.667