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 2b3d_1_A DATA FIRST_RESID 12 DATA SEQUENCE SSNILIINGA KKFAHSNGQL NDTLTEVADG TLRDLGHDVR IVRADSDYDV DATA SEQUENCE KAEVQNFLWA DVVIWQMPGW WMGAPWTVKK YIDDVFTEGH GTLYASDGRT DATA SEQUENCE RKDPSKKYGS GGLVQGKKYM LSLTWNAPME AFTEKDQFFH GVGVDGVYLP DATA SEQUENCE FHKANQFLGM EPLPTFIAND VIKMPDVPRY TEEYRKHLVE IFG 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.682 174.600 0.137 0.000 1.055 12 S CA 0.000 58.212 58.200 0.020 0.000 1.107 12 S CB 0.000 63.179 63.200 -0.036 0.000 0.593 13 S N 2.952 118.880 115.700 0.381 0.000 2.648 13 S HA 0.545 5.081 4.470 0.110 0.000 0.305 13 S C -0.298 174.240 174.600 -0.104 0.000 1.094 13 S CA -1.006 57.220 58.200 0.044 0.000 0.983 13 S CB 1.193 64.352 63.200 -0.068 0.000 1.101 13 S HN 0.774 nan 8.310 nan 0.000 0.514 14 N N 0.808 119.271 118.700 -0.395 0.000 2.444 14 N HA 0.412 5.218 4.740 0.110 0.000 0.271 14 N C -1.117 174.043 175.510 -0.583 0.000 1.069 14 N CA -0.072 52.498 53.050 -0.801 0.000 0.965 14 N CB 0.562 37.868 38.487 -1.968 0.000 1.092 14 N HN 0.411 nan 8.380 nan 0.000 0.476 15 I N 2.797 123.243 120.570 -0.207 0.000 2.436 15 I HA 0.247 4.483 4.170 0.110 0.000 0.289 15 I C -0.906 175.281 176.117 0.116 0.000 1.010 15 I CA -0.894 60.329 61.300 -0.128 0.000 1.098 15 I CB 1.761 39.612 38.000 -0.248 0.000 1.266 15 I HN 0.289 nan 8.210 nan 0.000 0.434 16 L N 8.293 129.525 121.223 0.014 0.000 2.280 16 L HA 0.573 4.979 4.340 0.110 0.000 0.287 16 L C -0.803 175.944 176.870 -0.205 0.000 1.023 16 L CA 0.036 54.856 54.840 -0.032 0.000 0.819 16 L CB 0.863 42.837 42.059 -0.141 0.000 1.212 16 L HN 0.408 nan 8.230 nan 0.000 0.420 17 I N 6.538 127.002 120.570 -0.176 0.000 2.321 17 I HA 0.336 4.572 4.170 0.110 0.000 0.291 17 I C -0.413 175.548 176.117 -0.259 0.000 0.998 17 I CA -0.324 60.854 61.300 -0.204 0.000 1.227 17 I CB 1.287 39.214 38.000 -0.121 0.000 1.368 17 I HN 0.516 nan 8.210 nan 0.000 0.466 18 I N 6.398 126.744 120.570 -0.372 0.000 2.306 18 I HA 0.182 4.418 4.170 0.110 0.000 0.288 18 I C 0.241 176.219 176.117 -0.231 0.000 1.036 18 I CA -0.214 60.837 61.300 -0.414 0.000 1.221 18 I CB 0.604 38.146 38.000 -0.763 0.000 1.385 18 I HN 0.606 nan 8.210 nan 0.000 0.472 19 N N 4.867 123.465 118.700 -0.169 0.000 2.406 19 N HA 0.164 4.970 4.740 0.110 0.000 0.251 19 N C 0.977 176.414 175.510 -0.121 0.000 1.069 19 N CA -0.223 52.761 53.050 -0.111 0.000 0.947 19 N CB 1.020 39.459 38.487 -0.081 0.000 1.111 19 N HN 0.824 nan 8.380 nan 0.000 0.497 20 G N 2.400 111.127 108.800 -0.121 0.000 3.262 20 G HA2 0.157 4.183 3.960 0.110 0.000 0.228 20 G HA3 0.157 4.183 3.960 0.110 0.000 0.228 20 G C 0.516 175.267 174.900 -0.248 0.000 1.197 20 G CA -0.256 44.736 45.100 -0.180 0.000 0.819 20 G HN 0.715 nan 8.290 nan 0.000 0.531 21 A N 0.463 123.183 122.820 -0.166 0.000 2.531 21 A HA 0.537 4.923 4.320 0.110 0.000 0.236 21 A C 0.429 177.925 177.584 -0.146 0.000 1.062 21 A CA 0.366 52.321 52.037 -0.137 0.000 0.760 21 A CB 0.261 19.224 19.000 -0.062 0.000 0.995 21 A HN 0.366 nan 8.150 nan 0.000 0.501 22 K N 1.467 121.810 120.400 -0.095 0.000 2.582 22 K HA 0.201 4.587 4.320 0.110 0.000 0.259 22 K C -1.001 175.742 176.600 0.238 0.000 0.973 22 K CA -0.459 55.828 56.287 -0.000 0.000 0.880 22 K CB 1.017 33.409 32.500 -0.180 0.000 1.310 22 K HN 0.749 nan 8.250 nan 0.000 0.443 23 K N 4.789 125.328 120.400 0.233 0.000 2.349 23 K HA 0.274 4.660 4.320 0.110 0.000 0.288 23 K C -1.462 175.404 176.600 0.442 0.000 1.058 23 K CA -0.045 56.412 56.287 0.283 0.000 0.953 23 K CB 0.336 32.946 32.500 0.183 0.000 0.997 23 K HN 0.553 nan 8.250 nan 0.000 0.477 24 F N 2.798 122.887 119.950 0.230 0.000 2.654 24 F HA 0.247 4.842 4.527 0.113 0.000 0.315 24 F C -1.192 174.631 175.800 0.038 0.000 1.042 24 F CA 0.140 58.235 58.000 0.159 0.000 1.048 24 F CB 0.577 39.727 39.000 0.250 0.000 1.287 24 F HN 0.760 nan 8.300 nan 0.000 0.501 25 A N 5.519 127.876 122.820 -0.771 0.000 1.670 25 A HA -0.122 4.264 4.320 0.110 0.000 0.227 25 A C 0.826 178.217 177.584 -0.322 0.000 1.213 25 A CA 2.349 53.951 52.037 -0.726 0.000 0.731 25 A CB -1.994 16.281 19.000 -1.207 0.000 1.183 25 A HN 1.771 nan 8.150 nan 0.000 0.254 26 H N -1.233 117.736 119.070 -0.168 0.000 4.668 26 H HA -0.177 4.445 4.556 0.110 0.000 0.095 26 H C 0.708 176.032 175.328 -0.006 0.000 0.599 26 H CA 0.853 56.847 56.048 -0.089 0.000 1.148 26 H CB -1.283 28.405 29.762 -0.125 0.000 0.502 26 H HN 0.826 nan 8.280 nan 0.000 0.702 27 S N 0.742 116.552 115.700 0.183 0.000 2.475 27 S HA 0.184 4.720 4.470 0.110 0.000 0.281 27 S C 0.789 175.531 174.600 0.237 0.000 1.198 27 S CA -0.376 57.983 58.200 0.265 0.000 1.063 27 S CB 1.271 64.788 63.200 0.529 0.000 0.972 27 S HN 0.282 nan 8.310 nan 0.000 0.486 28 N N 1.578 120.381 118.700 0.172 0.000 2.250 28 N HA 0.218 5.024 4.740 0.110 0.000 0.190 28 N C 1.317 176.899 175.510 0.120 0.000 1.116 28 N CA 0.687 53.818 53.050 0.136 0.000 0.881 28 N CB 0.480 39.023 38.487 0.094 0.000 1.006 28 N HN 0.859 nan 8.380 nan 0.000 0.491 29 G N 0.768 109.638 108.800 0.118 0.000 2.168 29 G HA2 -0.394 3.631 3.960 0.110 0.000 0.263 29 G HA3 -0.394 3.631 3.960 0.110 0.000 0.263 29 G C 0.860 175.789 174.900 0.047 0.000 0.977 29 G CA 0.852 45.992 45.100 0.067 0.000 0.659 29 G HN 0.438 nan 8.290 nan 0.000 0.533 30 Q N -0.861 118.974 119.800 0.059 0.000 2.079 30 Q HA 0.009 4.415 4.340 0.110 0.000 0.200 30 Q C 2.625 178.656 176.000 0.052 0.000 0.974 30 Q CA 1.579 57.413 55.803 0.052 0.000 0.840 30 Q CB -0.127 28.644 28.738 0.056 0.000 0.898 30 Q HN 0.671 nan 8.270 nan 0.000 0.430 31 L N 1.208 122.466 121.223 0.059 0.000 2.046 31 L HA -0.166 4.240 4.340 0.110 0.000 0.208 31 L C 1.433 178.322 176.870 0.032 0.000 1.077 31 L CA 1.975 56.853 54.840 0.063 0.000 0.747 31 L CB -0.542 41.558 42.059 0.068 0.000 0.896 31 L HN 0.194 nan 8.230 nan 0.000 0.432 32 N N -0.559 118.144 118.700 0.006 0.000 2.244 32 N HA -0.151 4.655 4.740 0.110 0.000 0.183 32 N C 1.396 176.901 175.510 -0.007 0.000 1.016 32 N CA 1.196 54.232 53.050 -0.022 0.000 0.866 32 N CB -0.128 38.327 38.487 -0.054 0.000 0.980 32 N HN 0.370 nan 8.380 nan 0.000 0.430 33 D N -0.493 119.910 120.400 0.006 0.000 2.117 33 D HA -0.074 4.632 4.640 0.110 0.000 0.198 33 D C 1.760 178.075 176.300 0.026 0.000 0.982 33 D CA 1.109 55.115 54.000 0.010 0.000 0.828 33 D CB -0.529 40.281 40.800 0.016 0.000 0.967 33 D HN 0.192 nan 8.370 nan 0.000 0.464 34 T N 1.275 115.853 114.554 0.040 0.000 2.652 34 T HA -0.097 4.319 4.350 0.110 0.000 0.267 34 T C 2.198 176.943 174.700 0.075 0.000 1.039 34 T CA 0.699 62.833 62.100 0.057 0.000 1.153 34 T CB -0.400 68.513 68.868 0.075 0.000 0.863 34 T HN 0.125 nan 8.240 nan 0.000 0.428 35 L N 0.690 121.958 121.223 0.075 0.000 2.191 35 L HA -0.110 4.295 4.340 0.110 0.000 0.212 35 L C 2.853 179.814 176.870 0.151 0.000 1.103 35 L CA 1.065 55.972 54.840 0.112 0.000 0.769 35 L CB -1.018 41.026 42.059 -0.025 0.000 0.908 35 L HN 0.326 nan 8.230 nan 0.000 0.438 36 T N -0.965 113.632 114.554 0.070 0.000 2.777 36 T HA -0.223 4.193 4.350 0.110 0.000 0.266 36 T C 1.806 176.533 174.700 0.045 0.000 1.040 36 T CA 1.374 63.505 62.100 0.050 0.000 1.141 36 T CB -0.048 68.822 68.868 0.003 0.000 0.868 36 T HN 0.360 nan 8.240 nan 0.000 0.444 37 E N 0.349 120.572 120.200 0.040 0.000 2.110 37 E HA -0.107 4.309 4.350 0.110 0.000 0.193 37 E C 2.153 178.770 176.600 0.028 0.000 0.988 37 E CA 0.735 57.150 56.400 0.025 0.000 0.804 37 E CB -0.007 29.707 29.700 0.025 0.000 0.745 37 E HN 0.231 nan 8.360 nan 0.000 0.458 38 V N 0.991 120.943 119.914 0.064 0.000 2.343 38 V HA -0.257 3.929 4.120 0.110 0.000 0.247 38 V C 2.365 178.442 176.094 -0.027 0.000 1.051 38 V CA 1.775 64.103 62.300 0.048 0.000 1.036 38 V CB -0.632 31.271 31.823 0.134 0.000 0.654 38 V HN 0.416 nan 8.190 nan 0.000 0.451 39 A N 0.096 122.924 122.820 0.013 0.000 1.873 39 A HA -0.278 4.108 4.320 0.110 0.000 0.215 39 A C 2.072 179.594 177.584 -0.103 0.000 1.186 39 A CA 2.039 54.012 52.037 -0.107 0.000 0.616 39 A CB -0.750 18.259 19.000 0.016 0.000 0.823 39 A HN 0.566 nan 8.150 nan 0.000 0.442 40 D N -0.517 119.853 120.400 -0.051 0.000 2.133 40 D HA -0.087 4.618 4.640 0.110 0.000 0.195 40 D C 1.934 178.207 176.300 -0.046 0.000 0.997 40 D CA 1.934 55.905 54.000 -0.049 0.000 0.840 40 D CB -0.490 40.292 40.800 -0.029 0.000 0.947 40 D HN 0.306 nan 8.370 nan 0.000 0.452 41 G N -1.211 107.565 108.800 -0.040 0.000 2.394 41 G HA2 -0.180 3.845 3.960 0.110 0.000 0.214 41 G HA3 -0.180 3.845 3.960 0.110 0.000 0.214 41 G C 1.736 176.607 174.900 -0.048 0.000 1.176 41 G CA 1.274 46.353 45.100 -0.035 0.000 0.786 41 G HN 0.307 nan 8.290 nan 0.000 0.533 42 T N 1.677 116.188 114.554 -0.072 0.000 2.684 42 T HA -0.069 4.347 4.350 0.110 0.000 0.267 42 T C 2.433 177.095 174.700 -0.063 0.000 1.036 42 T CA 1.018 63.070 62.100 -0.081 0.000 1.148 42 T CB -0.273 68.513 68.868 -0.138 0.000 0.863 42 T HN 0.113 nan 8.240 nan 0.000 0.436 43 L N 0.330 121.499 121.223 -0.090 0.000 2.046 43 L HA -0.104 4.302 4.340 0.110 0.000 0.208 43 L C 2.926 179.804 176.870 0.012 0.000 1.077 43 L CA 1.459 56.269 54.840 -0.049 0.000 0.747 43 L CB -0.493 41.462 42.059 -0.172 0.000 0.896 43 L HN 0.186 nan 8.230 nan 0.000 0.432 44 R N -0.232 120.258 120.500 -0.016 0.000 2.115 44 R HA -0.135 4.271 4.340 0.110 0.000 0.230 44 R C 1.637 177.917 176.300 -0.034 0.000 1.111 44 R CA 1.215 57.308 56.100 -0.012 0.000 0.976 44 R CB -0.306 29.987 30.300 -0.011 0.000 0.870 44 R HN 0.323 nan 8.270 nan 0.000 0.445 45 D N 0.494 120.873 120.400 -0.036 0.000 2.348 45 D HA -0.045 4.661 4.640 0.110 0.000 0.216 45 D C 1.176 177.440 176.300 -0.059 0.000 0.970 45 D CA 0.831 54.806 54.000 -0.042 0.000 0.889 45 D CB 0.200 40.980 40.800 -0.034 0.000 0.912 45 D HN 0.186 nan 8.370 nan 0.000 0.524 46 L N -0.777 120.405 121.223 -0.069 0.000 2.685 46 L HA 0.238 4.644 4.340 0.110 0.000 0.233 46 L C 1.327 178.004 176.870 -0.322 0.000 1.173 46 L CA 0.043 54.812 54.840 -0.118 0.000 0.961 46 L CB 0.148 42.207 42.059 0.000 0.000 1.217 46 L HN 0.075 nan 8.230 nan 0.000 0.478 47 G N -0.723 107.933 108.800 -0.239 0.000 2.179 47 G HA2 -0.240 3.786 3.960 0.110 0.000 0.260 47 G HA3 -0.240 3.786 3.960 0.110 0.000 0.260 47 G C 0.219 174.946 174.900 -0.289 0.000 0.977 47 G CA -0.207 44.737 45.100 -0.260 0.000 0.641 47 G HN 0.420 nan 8.290 nan 0.000 0.533 48 H N 0.489 119.537 119.070 -0.037 0.000 2.481 48 H HA 0.511 5.133 4.556 0.111 0.000 0.339 48 H C -0.499 174.817 175.328 -0.020 0.000 1.131 48 H CA -0.325 55.694 56.048 -0.049 0.000 1.301 48 H CB 1.645 31.347 29.762 -0.100 0.000 1.476 48 H HN 0.242 nan 8.280 nan 0.000 0.529 49 D N 1.904 122.394 120.400 0.150 0.000 2.249 49 D HA 0.253 4.959 4.640 0.110 0.000 0.246 49 D C -0.791 175.665 176.300 0.259 0.000 1.114 49 D CA -0.388 53.726 54.000 0.189 0.000 0.854 49 D CB 0.867 41.827 40.800 0.267 0.000 1.132 49 D HN 0.101 nan 8.370 nan 0.000 0.461 50 V N 5.038 125.063 119.914 0.186 0.000 2.555 50 V HA 0.548 4.734 4.120 0.110 0.000 0.302 50 V C 0.281 176.413 176.094 0.064 0.000 1.038 50 V CA -0.838 61.550 62.300 0.146 0.000 0.887 50 V CB 1.821 33.657 31.823 0.021 0.000 0.991 50 V HN 0.461 nan 8.190 nan 0.000 0.434 51 R N 4.048 124.565 120.500 0.028 0.000 2.599 51 R HA 0.751 5.157 4.340 0.110 0.000 0.295 51 R C -1.387 174.850 176.300 -0.106 0.000 0.963 51 R CA -0.672 55.333 56.100 -0.158 0.000 0.883 51 R CB 2.430 32.469 30.300 -0.435 0.000 1.171 51 R HN 0.593 nan 8.270 nan 0.000 0.450 52 I N 2.220 122.726 120.570 -0.107 0.000 2.545 52 I HA 0.461 4.696 4.170 0.110 0.000 0.292 52 I C -0.832 175.236 176.117 -0.081 0.000 1.040 52 I CA -1.112 60.132 61.300 -0.093 0.000 1.068 52 I CB 2.327 40.285 38.000 -0.069 0.000 1.251 52 I HN 0.216 nan 8.210 nan 0.000 0.424 53 V N 6.524 126.384 119.914 -0.090 0.000 2.808 53 V HA 0.508 4.694 4.120 0.110 0.000 0.308 53 V C -0.829 175.227 176.094 -0.065 0.000 1.099 53 V CA -0.561 61.714 62.300 -0.043 0.000 0.920 53 V CB 2.491 34.319 31.823 0.007 0.000 1.014 53 V HN 0.694 nan 8.190 nan 0.000 0.425 54 R N 4.606 125.104 120.500 -0.002 0.000 2.221 54 R HA 0.559 4.965 4.340 0.110 0.000 0.327 54 R C 1.191 177.523 176.300 0.053 0.000 1.033 54 R CA 0.293 56.386 56.100 -0.011 0.000 0.887 54 R CB 1.596 31.899 30.300 0.006 0.000 1.057 54 R HN 0.927 nan 8.270 nan 0.000 0.455 55 A N 2.636 125.439 122.820 -0.028 0.000 1.883 55 A HA -0.195 4.191 4.320 0.110 0.000 0.217 55 A C 1.267 178.961 177.584 0.183 0.000 1.186 55 A CA 1.515 53.598 52.037 0.076 0.000 0.624 55 A CB -0.261 18.704 19.000 -0.059 0.000 0.822 55 A HN 0.719 nan 8.150 nan 0.000 0.444 56 D N 0.240 120.637 120.400 -0.006 0.000 2.941 56 D HA 0.198 4.904 4.640 0.110 0.000 0.236 56 D C 0.267 176.573 176.300 0.010 0.000 1.147 56 D CA 0.683 54.642 54.000 -0.068 0.000 0.975 56 D CB -0.588 40.127 40.800 -0.141 0.000 1.162 56 D HN 0.434 nan 8.370 nan 0.000 0.444 57 S N -0.659 115.094 115.700 0.089 0.000 2.732 57 S HA 0.360 4.896 4.470 0.110 0.000 0.293 57 S C -0.398 174.153 174.600 -0.082 0.000 1.159 57 S CA -1.045 57.186 58.200 0.051 0.000 0.847 57 S CB 1.536 64.805 63.200 0.115 0.000 1.169 57 S HN -0.065 nan 8.310 nan 0.000 0.501 58 D N 1.384 121.726 120.400 -0.096 0.000 2.943 58 D HA 0.288 4.994 4.640 0.110 0.000 0.249 58 D C -0.254 175.943 176.300 -0.171 0.000 1.231 58 D CA -0.575 53.296 54.000 -0.215 0.000 0.979 58 D CB -0.951 39.787 40.800 -0.103 0.000 1.053 58 D HN 0.475 nan 8.370 nan 0.000 0.504 59 Y N -0.666 119.673 120.300 0.065 0.000 2.426 59 Y HA 0.318 4.931 4.550 0.105 0.000 0.344 59 Y C 0.403 176.325 175.900 0.037 0.000 1.256 59 Y CA -1.287 56.853 58.100 0.067 0.000 1.451 59 Y CB 0.212 38.746 38.460 0.124 0.000 1.342 59 Y HN -0.018 nan 8.280 nan 0.000 0.600 60 D N 1.734 122.291 120.400 0.261 0.000 2.359 60 D HA 0.169 4.875 4.640 0.110 0.000 0.230 60 D C 0.599 177.018 176.300 0.199 0.000 1.118 60 D CA -0.314 53.785 54.000 0.166 0.000 0.844 60 D CB 1.385 42.243 40.800 0.097 0.000 1.059 60 D HN 0.588 nan 8.370 nan 0.000 0.493 61 V N 5.022 125.057 119.914 0.202 0.000 2.282 61 V HA -0.288 3.898 4.120 0.110 0.000 0.249 61 V C 1.980 178.106 176.094 0.054 0.000 1.057 61 V CA 1.986 64.356 62.300 0.117 0.000 1.032 61 V CB -0.244 31.641 31.823 0.105 0.000 0.645 61 V HN 0.624 nan 8.190 nan 0.000 0.447 62 K N -0.246 120.189 120.400 0.060 0.000 2.057 62 K HA -0.112 4.274 4.320 0.110 0.000 0.207 62 K C 2.220 178.855 176.600 0.057 0.000 1.049 62 K CA 1.471 57.787 56.287 0.048 0.000 0.931 62 K CB -0.450 32.074 32.500 0.040 0.000 0.714 62 K HN 0.570 nan 8.250 nan 0.000 0.440 63 A N 1.462 124.322 122.820 0.065 0.000 2.015 63 A HA -0.156 4.230 4.320 0.110 0.000 0.219 63 A C 1.858 179.497 177.584 0.091 0.000 1.163 63 A CA 1.303 53.380 52.037 0.066 0.000 0.646 63 A CB -0.184 18.852 19.000 0.059 0.000 0.806 63 A HN 0.147 nan 8.150 nan 0.000 0.448 64 E N -0.127 120.131 120.200 0.097 0.000 2.072 64 E HA -0.090 4.326 4.350 0.110 0.000 0.191 64 E C 2.199 178.939 176.600 0.233 0.000 0.985 64 E CA 1.141 57.626 56.400 0.142 0.000 0.801 64 E CB -0.647 29.024 29.700 -0.049 0.000 0.750 64 E HN 0.359 nan 8.360 nan 0.000 0.452 65 V N 1.891 121.876 119.914 0.120 0.000 2.332 65 V HA -0.251 3.935 4.120 0.110 0.000 0.248 65 V C 2.402 178.616 176.094 0.200 0.000 1.055 65 V CA 1.559 63.931 62.300 0.119 0.000 1.038 65 V CB -0.402 31.447 31.823 0.044 0.000 0.651 65 V HN 0.229 nan 8.190 nan 0.000 0.450 66 Q N -0.229 119.663 119.800 0.153 0.000 2.170 66 Q HA -0.157 4.249 4.340 0.110 0.000 0.203 66 Q C 2.131 178.256 176.000 0.209 0.000 0.976 66 Q CA 1.153 57.046 55.803 0.150 0.000 0.858 66 Q CB -0.592 28.201 28.738 0.091 0.000 0.907 66 Q HN 0.635 nan 8.270 nan 0.000 0.433 67 N N -0.004 118.826 118.700 0.217 0.000 2.188 67 N HA -0.083 4.723 4.740 0.110 0.000 0.184 67 N C 1.614 177.296 175.510 0.286 0.000 1.018 67 N CA 0.831 54.005 53.050 0.207 0.000 0.858 67 N CB -0.387 38.182 38.487 0.136 0.000 0.989 67 N HN 0.221 nan 8.380 nan 0.000 0.426 68 F N 1.074 121.119 119.950 0.159 0.000 2.186 68 F HA 0.011 4.618 4.527 0.132 0.000 0.299 68 F C 2.150 178.016 175.800 0.109 0.000 1.090 68 F CA 0.579 58.652 58.000 0.121 0.000 1.307 68 F CB -0.181 38.857 39.000 0.063 0.000 1.019 68 F HN -0.036 nan 8.300 nan 0.000 0.489 69 L N -1.790 119.607 121.223 0.290 0.000 2.093 69 L HA -0.220 4.186 4.340 0.110 0.000 0.208 69 L C 2.237 179.210 176.870 0.171 0.000 1.085 69 L CA 1.350 56.302 54.840 0.186 0.000 0.755 69 L CB -0.750 41.403 42.059 0.157 0.000 0.904 69 L HN 0.362 nan 8.230 nan 0.000 0.435 70 W N 1.308 122.626 121.300 0.030 0.000 2.418 70 W HA 0.077 4.801 4.660 0.106 0.000 0.292 70 W C 1.421 177.924 176.519 -0.026 0.000 1.213 70 W CA 0.494 57.840 57.345 0.001 0.000 1.283 70 W CB 0.008 29.465 29.460 -0.005 0.000 1.119 70 W HN -0.021 nan 8.180 nan 0.000 0.542 71 A N 1.507 124.321 122.820 -0.011 0.000 2.425 71 A HA 0.076 4.462 4.320 0.110 0.000 0.249 71 A C 0.826 178.237 177.584 -0.289 0.000 1.084 71 A CA 0.478 52.327 52.037 -0.312 0.000 0.781 71 A CB 0.191 19.119 19.000 -0.120 0.000 1.019 71 A HN 0.386 nan 8.150 nan 0.000 0.490 72 D N 0.417 120.607 120.400 -0.349 0.000 2.338 72 D HA 0.149 4.855 4.640 0.110 0.000 0.208 72 D C -0.136 176.100 176.300 -0.107 0.000 0.997 72 D CA 1.155 55.035 54.000 -0.201 0.000 0.880 72 D CB 0.571 41.244 40.800 -0.212 0.000 0.980 72 D HN 0.252 nan 8.370 nan 0.000 0.509 73 V N 1.256 121.089 119.914 -0.136 0.000 2.760 73 V HA 0.310 4.496 4.120 0.110 0.000 0.309 73 V C -0.381 175.654 176.094 -0.098 0.000 1.077 73 V CA -0.841 61.432 62.300 -0.044 0.000 0.910 73 V CB 2.982 34.808 31.823 0.005 0.000 1.008 73 V HN -0.282 nan 8.190 nan 0.000 0.424 74 V N 5.545 125.441 119.914 -0.031 0.000 2.409 74 V HA 0.535 4.720 4.120 0.110 0.000 0.291 74 V C -0.310 175.725 176.094 -0.099 0.000 1.020 74 V CA -0.375 61.809 62.300 -0.192 0.000 0.848 74 V CB 1.752 33.407 31.823 -0.280 0.000 0.990 74 V HN 0.679 nan 8.190 nan 0.000 0.430 75 I N 4.113 124.551 120.570 -0.221 0.000 2.339 75 I HA 0.356 4.592 4.170 0.110 0.000 0.290 75 I C -1.014 174.985 176.117 -0.196 0.000 0.994 75 I CA -0.284 60.974 61.300 -0.069 0.000 1.191 75 I CB 1.594 39.581 38.000 -0.022 0.000 1.343 75 I HN 0.631 nan 8.210 nan 0.000 0.458 76 W N 5.922 127.283 121.300 0.102 0.000 2.295 76 W HA 0.392 5.115 4.660 0.105 0.000 0.333 76 W C 0.187 176.670 176.519 -0.059 0.000 0.990 76 W CA -0.536 56.834 57.345 0.041 0.000 1.453 76 W CB 0.514 30.048 29.460 0.124 0.000 1.263 76 W HN 0.356 nan 8.180 nan 0.000 0.380 77 Q N 5.614 125.454 119.800 0.066 0.000 2.322 77 Q HA 0.598 5.004 4.340 0.110 0.000 0.256 77 Q C -0.378 175.594 176.000 -0.046 0.000 0.960 77 Q CA -0.076 55.718 55.803 -0.014 0.000 0.934 77 Q CB 0.563 29.280 28.738 -0.035 0.000 1.200 77 Q HN 0.558 nan 8.270 nan 0.000 0.435 78 M N 2.442 121.989 119.600 -0.088 0.000 2.562 78 M HA 0.687 5.233 4.480 0.110 0.000 0.281 78 M C -2.946 173.275 176.300 -0.130 0.000 1.195 78 M CA -1.967 53.252 55.300 -0.135 0.000 0.888 78 M CB 2.697 35.212 32.600 -0.143 0.000 1.731 78 M HN 0.267 nan 8.290 nan 0.000 0.493 79 P HA 0.331 nan 4.420 nan 0.000 0.284 79 P C -0.218 176.979 177.300 -0.172 0.000 1.258 79 P CA 0.009 63.027 63.100 -0.137 0.000 0.824 79 P CB 1.335 32.958 31.700 -0.129 0.000 1.038 80 G N 1.715 110.314 108.800 -0.336 0.000 2.364 80 G HA2 0.272 4.298 3.960 0.110 0.000 0.267 80 G HA3 0.272 4.298 3.960 0.110 0.000 0.267 80 G C -1.392 173.306 174.900 -0.335 0.000 1.233 80 G CA -0.205 44.448 45.100 -0.745 0.000 0.885 80 G HN 0.394 nan 8.290 nan 0.000 0.490 81 W N 2.671 123.732 121.300 -0.398 0.000 2.499 81 W HA 0.446 5.172 4.660 0.109 0.000 0.320 81 W C -0.679 175.765 176.519 -0.125 0.000 1.010 81 W CA -2.013 55.174 57.345 -0.264 0.000 1.267 81 W CB 0.296 29.735 29.460 -0.035 0.000 1.316 81 W HN 0.777 nan 8.180 nan 0.000 0.431 82 W N 6.797 128.098 121.300 0.002 0.000 6.544 82 W HA -0.302 4.422 4.660 0.108 0.000 0.423 82 W C 0.961 177.509 176.519 0.049 0.000 1.688 82 W CA 0.345 57.704 57.345 0.023 0.000 1.082 82 W CB -1.111 28.383 29.460 0.057 0.000 2.917 82 W HN 0.362 nan 8.180 nan 0.000 1.481 83 M N -2.177 117.464 119.600 0.069 0.000 2.908 83 M HA -0.219 4.327 4.480 0.110 0.000 0.191 83 M C 0.778 177.162 176.300 0.139 0.000 0.619 83 M CA 2.165 57.609 55.300 0.239 0.000 0.709 83 M CB -2.364 30.486 32.600 0.416 0.000 2.554 83 M HN 0.762 nan 8.290 nan 0.000 0.356 84 G N -1.454 107.369 108.800 0.039 0.000 2.494 84 G HA2 0.751 4.777 3.960 0.110 0.000 0.308 84 G HA3 0.751 4.777 3.960 0.110 0.000 0.308 84 G C -1.248 173.709 174.900 0.095 0.000 1.263 84 G CA -0.018 45.068 45.100 -0.023 0.000 0.840 84 G HN 0.738 nan 8.290 nan 0.000 0.479 85 A N 0.402 123.272 122.820 0.082 0.000 2.498 85 A HA 0.635 5.021 4.320 0.110 0.000 0.239 85 A C -2.094 175.532 177.584 0.069 0.000 1.068 85 A CA -0.472 51.583 52.037 0.030 0.000 0.766 85 A CB -0.414 18.620 19.000 0.057 0.000 1.003 85 A HN 0.351 nan 8.150 nan 0.000 0.497 86 P HA -0.044 nan 4.420 nan 0.000 0.269 86 P C 1.117 178.434 177.300 0.029 0.000 1.215 86 P CA -0.211 62.814 63.100 -0.126 0.000 0.780 86 P CB 0.319 31.431 31.700 -0.980 0.000 0.898 87 W N 2.177 123.582 121.300 0.175 0.000 2.331 87 W HA -0.208 4.513 4.660 0.102 0.000 0.291 87 W C 0.851 177.425 176.519 0.092 0.000 1.214 87 W CA 2.013 59.433 57.345 0.124 0.000 1.228 87 W CB -2.595 26.938 29.460 0.121 0.000 1.135 87 W HN 0.301 nan 8.180 nan 0.000 0.537 88 T N -0.225 113.840 114.554 -0.814 0.000 2.915 88 T HA -0.125 4.291 4.350 0.110 0.000 0.269 88 T C 1.928 176.534 174.700 -0.157 0.000 1.071 88 T CA 1.543 63.206 62.100 -0.728 0.000 1.132 88 T CB -0.821 67.473 68.868 -0.957 0.000 0.878 88 T HN 0.081 nan 8.240 nan 0.000 0.479 89 V N 1.174 121.019 119.914 -0.115 0.000 2.488 89 V HA 0.033 4.219 4.120 0.110 0.000 0.246 89 V C 2.715 178.901 176.094 0.153 0.000 1.046 89 V CA 1.362 63.702 62.300 0.066 0.000 1.053 89 V CB -0.457 31.394 31.823 0.047 0.000 0.679 89 V HN 0.330 nan 8.190 nan 0.000 0.458 90 K N 1.265 121.737 120.400 0.120 0.000 2.097 90 K HA -0.154 4.231 4.320 0.110 0.000 0.205 90 K C 2.095 178.751 176.600 0.094 0.000 1.050 90 K CA 1.575 57.914 56.287 0.088 0.000 0.938 90 K CB -0.379 32.197 32.500 0.127 0.000 0.718 90 K HN 0.385 nan 8.250 nan 0.000 0.442 91 K N -1.088 119.425 120.400 0.188 0.000 2.148 91 K HA -0.174 4.212 4.320 0.110 0.000 0.204 91 K C 2.059 178.797 176.600 0.230 0.000 1.050 91 K CA 1.190 57.613 56.287 0.228 0.000 0.942 91 K CB -0.310 32.390 32.500 0.333 0.000 0.724 91 K HN 0.203 nan 8.250 nan 0.000 0.446 92 Y N 1.297 121.662 120.300 0.108 0.000 2.181 92 Y HA -0.181 4.439 4.550 0.117 0.000 0.288 92 Y C 1.702 177.560 175.900 -0.070 0.000 1.146 92 Y CA 1.542 59.624 58.100 -0.029 0.000 1.164 92 Y CB -0.057 38.377 38.460 -0.043 0.000 0.982 92 Y HN 0.003 nan 8.280 nan 0.000 0.515 93 I N -0.035 120.573 120.570 0.063 0.000 2.163 93 I HA -0.302 3.934 4.170 0.110 0.000 0.240 93 I C 1.894 177.826 176.117 -0.309 0.000 1.081 93 I CA 1.674 62.733 61.300 -0.402 0.000 1.353 93 I CB -0.445 37.096 38.000 -0.765 0.000 1.054 93 I HN 0.162 nan 8.210 nan 0.000 0.407 94 D N 0.774 121.076 120.400 -0.163 0.000 2.182 94 D HA -0.181 4.524 4.640 0.110 0.000 0.201 94 D C 1.670 177.963 176.300 -0.013 0.000 0.986 94 D CA 1.240 55.193 54.000 -0.079 0.000 0.847 94 D CB -0.298 40.490 40.800 -0.020 0.000 0.942 94 D HN 0.340 nan 8.370 nan 0.000 0.467 95 D N -0.560 119.841 120.400 0.000 0.000 2.144 95 D HA -0.035 4.671 4.640 0.110 0.000 0.207 95 D C 2.335 178.620 176.300 -0.025 0.000 0.970 95 D CA 0.395 54.415 54.000 0.034 0.000 0.853 95 D CB -0.150 40.737 40.800 0.146 0.000 1.007 95 D HN 0.037 nan 8.370 nan 0.000 0.469 96 V N 0.823 120.636 119.914 -0.168 0.000 2.302 96 V HA -0.160 4.026 4.120 0.110 0.000 0.243 96 V C 2.195 178.310 176.094 0.036 0.000 1.036 96 V CA 1.070 63.263 62.300 -0.178 0.000 1.020 96 V CB -0.540 30.971 31.823 -0.521 0.000 0.657 96 V HN 0.024 nan 8.190 nan 0.000 0.453 97 F N 1.441 121.261 119.950 -0.217 0.000 2.126 97 F HA -0.176 4.399 4.527 0.079 0.000 0.299 97 F C 2.667 178.501 175.800 0.057 0.000 1.096 97 F CA 1.846 59.762 58.000 -0.141 0.000 1.255 97 F CB -1.703 37.187 39.000 -0.184 0.000 0.997 97 F HN 0.129 nan 8.300 nan 0.000 0.479 98 T N -0.783 113.913 114.554 0.236 0.000 2.708 98 T HA -0.248 4.168 4.350 0.110 0.000 0.266 98 T C 1.785 176.626 174.700 0.235 0.000 1.037 98 T CA 1.654 63.899 62.100 0.241 0.000 1.146 98 T CB -0.353 68.592 68.868 0.128 0.000 0.865 98 T HN 0.152 nan 8.240 nan 0.000 0.435 99 E N 1.389 121.671 120.200 0.137 0.000 2.204 99 E HA -0.028 4.388 4.350 0.110 0.000 0.195 99 E C 2.136 178.790 176.600 0.090 0.000 0.990 99 E CA 1.155 57.611 56.400 0.093 0.000 0.821 99 E CB -0.862 28.867 29.700 0.048 0.000 0.750 99 E HN 0.479 nan 8.360 nan 0.000 0.477 100 G N -0.591 108.277 108.800 0.113 0.000 2.653 100 G HA2 -0.229 3.797 3.960 0.110 0.000 0.212 100 G HA3 -0.229 3.797 3.960 0.110 0.000 0.212 100 G C 0.156 175.084 174.900 0.047 0.000 1.138 100 G CA 0.219 45.365 45.100 0.076 0.000 0.782 100 G HN 0.477 nan 8.290 nan 0.000 0.535 101 H N -0.492 118.492 119.070 -0.144 0.000 3.004 101 H HA 0.350 4.995 4.556 0.147 0.000 0.316 101 H C 1.541 176.668 175.328 -0.336 0.000 1.014 101 H CA 0.259 55.965 56.048 -0.570 0.000 1.454 101 H CB 0.252 29.799 29.762 -0.359 0.000 1.472 101 H HN 0.186 nan 8.280 nan 0.000 0.571 102 G N 2.973 111.670 108.800 -0.172 0.000 2.254 102 G HA2 -0.361 3.665 3.960 0.110 0.000 0.225 102 G HA3 -0.361 3.665 3.960 0.110 0.000 0.225 102 G C 1.015 175.857 174.900 -0.096 0.000 1.003 102 G CA 0.670 45.665 45.100 -0.175 0.000 0.622 102 G HN 0.736 nan 8.290 nan 0.000 0.507 103 T N -2.110 112.401 114.554 -0.071 0.000 3.075 103 T HA 0.443 4.858 4.350 0.110 0.000 0.251 103 T C 2.230 176.929 174.700 -0.001 0.000 0.979 103 T CA 0.793 62.878 62.100 -0.024 0.000 1.033 103 T CB -0.149 68.719 68.868 -0.001 0.000 1.104 103 T HN 0.273 nan 8.240 nan 0.000 0.473 104 L N 0.063 121.291 121.223 0.008 0.000 2.354 104 L HA 0.405 4.811 4.340 0.110 0.000 0.212 104 L C 0.402 177.353 176.870 0.135 0.000 1.091 104 L CA 0.066 54.932 54.840 0.044 0.000 0.828 104 L CB 0.029 42.072 42.059 -0.027 0.000 0.973 104 L HN 0.518 nan 8.230 nan 0.000 0.461 105 Y N -4.194 116.094 120.300 -0.020 0.000 2.592 105 Y HA 0.672 5.213 4.550 -0.014 0.000 0.334 105 Y C 0.082 176.011 175.900 0.048 0.000 1.136 105 Y CA -0.941 57.136 58.100 -0.039 0.000 1.042 105 Y CB 1.071 39.502 38.460 -0.048 0.000 1.325 105 Y HN -0.200 nan 8.280 nan 0.000 0.457 106 A N 1.774 124.576 122.820 -0.030 0.000 1.973 106 A HA 0.582 4.968 4.320 0.110 0.000 0.210 106 A C 0.694 178.305 177.584 0.043 0.000 1.200 106 A CA 1.286 53.312 52.037 -0.018 0.000 0.707 106 A CB -0.573 18.425 19.000 -0.003 0.000 0.862 106 A HN 1.530 nan 8.150 nan 0.000 0.461 107 S N -1.212 114.552 115.700 0.108 0.000 2.682 107 S HA 0.224 4.760 4.470 0.110 0.000 0.280 107 S C -0.512 174.102 174.600 0.022 0.000 1.207 107 S CA 0.281 58.570 58.200 0.147 0.000 0.987 107 S CB -0.159 63.096 63.200 0.091 0.000 1.263 107 S HN 0.240 nan 8.310 nan 0.000 0.494 108 D N -0.232 120.191 120.400 0.039 0.000 2.340 108 D HA 0.418 5.124 4.640 0.110 0.000 0.220 108 D C 1.489 177.630 176.300 -0.266 0.000 1.039 108 D CA 1.062 54.954 54.000 -0.181 0.000 0.866 108 D CB -0.225 40.665 40.800 0.150 0.000 0.913 108 D HN 1.566 nan 8.370 nan 0.000 0.523 109 G N 0.238 108.951 108.800 -0.145 0.000 2.317 109 G HA2 -0.333 3.693 3.960 0.110 0.000 0.227 109 G HA3 -0.333 3.693 3.960 0.110 0.000 0.227 109 G C 0.435 175.318 174.900 -0.028 0.000 1.042 109 G CA -0.137 44.897 45.100 -0.109 0.000 0.623 109 G HN 0.438 nan 8.290 nan 0.000 0.509 110 R N 1.208 121.718 120.500 0.018 0.000 2.585 110 R HA 0.461 4.867 4.340 0.110 0.000 0.275 110 R C 0.040 176.361 176.300 0.036 0.000 1.018 110 R CA 1.366 57.494 56.100 0.046 0.000 1.072 110 R CB 0.571 30.924 30.300 0.088 0.000 0.953 110 R HN 0.311 nan 8.270 nan 0.000 0.419 111 T N 0.966 115.537 114.554 0.029 0.000 3.097 111 T HA 0.155 4.571 4.350 0.110 0.000 0.332 111 T C 0.603 175.316 174.700 0.022 0.000 1.269 111 T CA -0.819 61.295 62.100 0.024 0.000 1.076 111 T CB 1.293 70.170 68.868 0.015 0.000 1.209 111 T HN 0.517 nan 8.240 nan 0.000 0.474 112 R N 2.266 122.779 120.500 0.022 0.000 2.152 112 R HA 0.026 4.432 4.340 0.110 0.000 0.232 112 R C 1.609 177.917 176.300 0.014 0.000 1.117 112 R CA 1.264 57.375 56.100 0.019 0.000 0.981 112 R CB -0.088 30.223 30.300 0.018 0.000 0.870 112 R HN 0.660 nan 8.270 nan 0.000 0.451 113 K N -0.326 120.082 120.400 0.012 0.000 2.432 113 K HA -0.061 4.325 4.320 0.110 0.000 0.196 113 K C 0.007 176.612 176.600 0.008 0.000 1.038 113 K CA 0.520 56.812 56.287 0.009 0.000 0.986 113 K CB 0.223 32.727 32.500 0.007 0.000 0.782 113 K HN -0.061 nan 8.250 nan 0.000 0.485 114 D N -0.527 119.878 120.400 0.009 0.000 2.351 114 D HA 0.134 4.840 4.640 0.110 0.000 0.235 114 D C -2.490 173.817 176.300 0.011 0.000 1.331 114 D CA -1.837 52.167 54.000 0.008 0.000 0.959 114 D CB 1.415 42.217 40.800 0.004 0.000 1.432 114 D HN -0.263 nan 8.370 nan 0.000 0.544 115 P HA -0.092 nan 4.420 nan 0.000 0.226 115 P C 1.299 178.610 177.300 0.017 0.000 1.146 115 P CA 0.645 63.755 63.100 0.017 0.000 0.773 115 P CB 0.422 32.131 31.700 0.015 0.000 0.772 116 S N -0.966 114.742 115.700 0.013 0.000 2.428 116 S HA -0.033 4.502 4.470 0.110 0.000 0.230 116 S C 0.850 175.458 174.600 0.013 0.000 1.014 116 S CA 0.522 58.729 58.200 0.012 0.000 0.957 116 S CB -0.561 62.644 63.200 0.007 0.000 0.784 116 S HN 0.087 nan 8.310 nan 0.000 0.499 117 K N 2.025 122.432 120.400 0.010 0.000 2.339 117 K HA 0.227 4.613 4.320 0.110 0.000 0.286 117 K C -0.288 176.326 176.600 0.022 0.000 1.050 117 K CA -0.169 56.121 56.287 0.006 0.000 0.956 117 K CB 0.722 33.218 32.500 -0.006 0.000 0.990 117 K HN 0.107 nan 8.250 nan 0.000 0.475 118 K N 1.762 122.178 120.400 0.027 0.000 2.258 118 K HA 0.186 4.572 4.320 0.110 0.000 0.236 118 K C -0.365 176.284 176.600 0.082 0.000 1.008 118 K CA -1.034 55.294 56.287 0.069 0.000 0.869 118 K CB 0.550 33.096 32.500 0.078 0.000 1.171 118 K HN 0.424 nan 8.250 nan 0.000 0.447 119 Y N 0.386 120.706 120.300 0.033 0.000 2.810 119 Y HA 0.094 4.700 4.550 0.093 0.000 0.332 119 Y C 1.247 177.178 175.900 0.053 0.000 1.243 119 Y CA 2.301 60.440 58.100 0.065 0.000 1.537 119 Y CB -0.028 38.491 38.460 0.098 0.000 1.265 119 Y HN 0.914 nan 8.280 nan 0.000 0.572 120 G N 2.421 110.810 108.800 -0.685 0.000 2.194 120 G HA2 -0.317 3.708 3.960 0.110 0.000 0.236 120 G HA3 -0.317 3.708 3.960 0.110 0.000 0.236 120 G C 0.789 175.399 174.900 -0.483 0.000 0.987 120 G CA 0.558 45.304 45.100 -0.590 0.000 0.635 120 G HN 1.321 nan 8.290 nan 0.000 0.520 121 S N 0.087 115.580 115.700 -0.346 0.000 2.605 121 S HA 0.469 5.005 4.470 0.110 0.000 0.217 121 S C 1.728 176.177 174.600 -0.253 0.000 0.958 121 S CA 1.069 59.131 58.200 -0.230 0.000 0.919 121 S CB 0.726 63.856 63.200 -0.115 0.000 0.780 121 S HN 1.429 nan 8.310 nan 0.000 0.507 122 G N 0.950 109.510 108.800 -0.401 0.000 3.314 122 G HA2 0.487 4.513 3.960 0.110 0.000 0.238 122 G HA3 0.487 4.513 3.960 0.110 0.000 0.238 122 G C 0.568 175.327 174.900 -0.236 0.000 1.184 122 G CA -0.177 44.754 45.100 -0.281 0.000 0.806 122 G HN 0.616 nan 8.290 nan 0.000 0.536 123 G N -0.582 108.059 108.800 -0.265 0.000 2.594 123 G HA2 0.384 4.410 3.960 0.110 0.000 0.243 123 G HA3 0.384 4.410 3.960 0.110 0.000 0.243 123 G C 0.626 175.494 174.900 -0.052 0.000 1.229 123 G CA -0.530 44.487 45.100 -0.137 0.000 0.843 123 G HN 0.209 nan 8.290 nan 0.000 0.578 124 L N 0.573 121.793 121.223 -0.004 0.000 2.701 124 L HA 0.138 4.544 4.340 0.110 0.000 0.238 124 L C 1.276 178.151 176.870 0.008 0.000 1.106 124 L CA 0.094 54.933 54.840 -0.002 0.000 0.898 124 L CB 0.698 42.757 42.059 0.001 0.000 1.188 124 L HN 0.454 nan 8.230 nan 0.000 0.508 125 V N -2.747 117.177 119.914 0.017 0.000 2.852 125 V HA 0.312 4.498 4.120 0.110 0.000 0.359 125 V C 0.038 176.154 176.094 0.036 0.000 1.244 125 V CA -0.715 61.605 62.300 0.033 0.000 1.371 125 V CB -0.356 31.502 31.823 0.060 0.000 1.491 125 V HN 0.143 nan 8.190 nan 0.000 0.603 126 Q N 1.476 121.288 119.800 0.020 0.000 2.395 126 Q HA 0.553 4.959 4.340 0.110 0.000 0.271 126 Q C 1.427 177.443 176.000 0.028 0.000 1.026 126 Q CA 1.679 57.497 55.803 0.025 0.000 0.900 126 Q CB 0.820 29.563 28.738 0.008 0.000 1.266 126 Q HN 0.982 nan 8.270 nan 0.000 0.430 127 G N 1.178 110.001 108.800 0.037 0.000 2.279 127 G HA2 -0.250 3.776 3.960 0.110 0.000 0.223 127 G HA3 -0.250 3.776 3.960 0.110 0.000 0.223 127 G C -0.104 174.816 174.900 0.035 0.000 1.015 127 G CA -0.163 44.953 45.100 0.026 0.000 0.621 127 G HN 0.437 nan 8.290 nan 0.000 0.506 128 K N 0.925 121.359 120.400 0.057 0.000 2.154 128 K HA 0.564 4.950 4.320 0.110 0.000 0.264 128 K C 0.004 176.682 176.600 0.129 0.000 1.008 128 K CA -0.285 56.044 56.287 0.069 0.000 0.937 128 K CB 0.759 33.309 32.500 0.084 0.000 1.002 128 K HN 0.022 nan 8.250 nan 0.000 0.469 129 K N 1.633 122.109 120.400 0.128 0.000 2.295 129 K HA 0.401 4.787 4.320 0.110 0.000 0.239 129 K C -0.758 176.016 176.600 0.290 0.000 0.991 129 K CA -0.747 55.647 56.287 0.177 0.000 0.845 129 K CB 1.385 33.930 32.500 0.075 0.000 1.197 129 K HN 0.625 nan 8.250 nan 0.000 0.441 130 Y N -1.961 118.462 120.300 0.206 0.000 2.562 130 Y HA 0.737 5.358 4.550 0.119 0.000 0.345 130 Y C -0.846 175.244 175.900 0.316 0.000 1.045 130 Y CA -1.199 57.077 58.100 0.293 0.000 1.028 130 Y CB 1.996 40.733 38.460 0.462 0.000 1.297 130 Y HN 0.464 nan 8.280 nan 0.000 0.463 131 M N 4.501 124.307 119.600 0.344 0.000 2.433 131 M HA 0.579 5.125 4.480 0.110 0.000 0.290 131 M C -2.353 174.167 176.300 0.367 0.000 1.173 131 M CA -0.752 54.694 55.300 0.242 0.000 0.905 131 M CB 2.251 35.023 32.600 0.287 0.000 1.692 131 M HN 0.869 nan 8.290 nan 0.000 0.462 132 L N 2.255 123.615 121.223 0.228 0.000 2.309 132 L HA 0.577 4.983 4.340 0.110 0.000 0.282 132 L C -0.239 176.644 176.870 0.023 0.000 1.036 132 L CA -0.572 54.328 54.840 0.100 0.000 0.806 132 L CB 1.836 43.796 42.059 -0.165 0.000 1.220 132 L HN 0.697 nan 8.230 nan 0.000 0.429 133 S N 4.202 119.891 115.700 -0.018 0.000 2.774 133 S HA 0.681 5.217 4.470 0.110 0.000 0.297 133 S C -0.790 173.705 174.600 -0.176 0.000 1.143 133 S CA -0.553 57.608 58.200 -0.064 0.000 1.090 133 S CB 0.353 63.508 63.200 -0.075 0.000 1.019 133 S HN 0.460 nan 8.310 nan 0.000 0.482 134 L N 3.460 124.513 121.223 -0.284 0.000 2.322 134 L HA 0.766 5.172 4.340 0.110 0.000 0.269 134 L C 0.037 176.800 176.870 -0.178 0.000 1.012 134 L CA -0.965 53.748 54.840 -0.212 0.000 0.815 134 L CB 2.289 44.195 42.059 -0.255 0.000 1.295 134 L HN 0.663 nan 8.230 nan 0.000 0.438 135 T N -2.912 111.658 114.554 0.026 0.000 2.881 135 T HA 0.623 5.039 4.350 0.110 0.000 0.291 135 T C -1.433 173.420 174.700 0.256 0.000 0.990 135 T CA -0.519 61.583 62.100 0.003 0.000 0.976 135 T CB 0.800 69.623 68.868 -0.075 0.000 0.970 135 T HN 0.412 nan 8.240 nan 0.000 0.438 136 W N 2.336 123.582 121.300 -0.090 0.000 3.032 136 W HA 0.518 5.243 4.660 0.107 0.000 0.335 136 W C 1.108 177.644 176.519 0.028 0.000 1.154 136 W CA -1.226 56.139 57.345 0.033 0.000 1.204 136 W CB 1.991 31.541 29.460 0.151 0.000 1.416 136 W HN 0.748 nan 8.180 nan 0.000 0.521 137 N N 1.216 120.056 118.700 0.232 0.000 2.416 137 N HA -0.006 4.800 4.740 0.110 0.000 0.177 137 N C 0.323 175.948 175.510 0.192 0.000 1.036 137 N CA 0.535 53.670 53.050 0.141 0.000 0.901 137 N CB 0.243 38.753 38.487 0.037 0.000 0.976 137 N HN 0.372 nan 8.380 nan 0.000 0.444 138 A N 2.486 125.511 122.820 0.342 0.000 2.407 138 A HA 0.351 4.737 4.320 0.110 0.000 0.248 138 A C -2.208 175.548 177.584 0.286 0.000 1.082 138 A CA -1.147 51.078 52.037 0.312 0.000 0.785 138 A CB 0.059 19.340 19.000 0.468 0.000 1.020 138 A HN 0.303 nan 8.150 nan 0.000 0.489 139 P HA 0.084 nan 4.420 nan 0.000 0.276 139 P C 0.782 178.227 177.300 0.242 0.000 1.244 139 P CA -0.431 62.767 63.100 0.162 0.000 0.801 139 P CB 0.710 32.466 31.700 0.094 0.000 1.006 140 M N 1.232 120.957 119.600 0.208 0.000 2.159 140 M HA -0.149 4.397 4.480 0.110 0.000 0.263 140 M C 1.937 178.395 176.300 0.262 0.000 1.063 140 M CA 1.972 57.423 55.300 0.252 0.000 1.110 140 M CB -1.253 31.403 32.600 0.093 0.000 1.374 140 M HN 0.515 nan 8.290 nan 0.000 0.411 141 E N -0.272 120.022 120.200 0.156 0.000 2.265 141 E HA -0.125 4.290 4.350 0.110 0.000 0.196 141 E C 1.700 178.367 176.600 0.111 0.000 0.996 141 E CA 1.325 57.795 56.400 0.117 0.000 0.832 141 E CB -0.459 29.284 29.700 0.071 0.000 0.756 141 E HN 0.429 nan 8.360 nan 0.000 0.491 142 A N 0.211 123.082 122.820 0.085 0.000 2.121 142 A HA -0.011 4.375 4.320 0.110 0.000 0.218 142 A C 1.475 179.089 177.584 0.050 0.000 1.154 142 A CA 0.747 52.770 52.037 -0.025 0.000 0.679 142 A CB -0.497 18.421 19.000 -0.137 0.000 0.795 142 A HN 0.313 nan 8.150 nan 0.000 0.458 143 F N -0.411 119.678 119.950 0.232 0.000 2.437 143 F HA 0.008 4.600 4.527 0.109 0.000 0.288 143 F C 2.807 178.675 175.800 0.114 0.000 1.085 143 F CA 1.552 59.669 58.000 0.195 0.000 1.430 143 F CB -0.392 38.594 39.000 -0.022 0.000 1.120 143 F HN 0.283 nan 8.300 nan 0.000 0.556 144 T N -2.939 111.772 114.554 0.262 0.000 2.939 144 T HA 0.012 4.428 4.350 0.110 0.000 0.254 144 T C 0.780 175.552 174.700 0.120 0.000 1.041 144 T CA 0.247 62.442 62.100 0.157 0.000 1.142 144 T CB -0.447 68.489 68.868 0.113 0.000 0.874 144 T HN -0.118 nan 8.240 nan 0.000 0.452 145 E N 2.495 122.759 120.200 0.105 0.000 2.491 145 E HA 0.058 4.474 4.350 0.110 0.000 0.250 145 E C 0.865 177.515 176.600 0.083 0.000 1.061 145 E CA -0.109 56.337 56.400 0.077 0.000 0.942 145 E CB 0.737 30.472 29.700 0.058 0.000 0.957 145 E HN 0.346 nan 8.360 nan 0.000 0.480 146 K N 2.252 122.701 120.400 0.081 0.000 2.228 146 K HA -0.188 4.198 4.320 0.110 0.000 0.205 146 K C 1.041 177.700 176.600 0.098 0.000 1.045 146 K CA 1.353 57.696 56.287 0.093 0.000 0.931 146 K CB 0.037 32.581 32.500 0.073 0.000 0.727 146 K HN 0.583 nan 8.250 nan 0.000 0.458 147 D N -0.594 119.849 120.400 0.071 0.000 2.350 147 D HA -0.049 4.657 4.640 0.110 0.000 0.213 147 D C 0.599 176.923 176.300 0.040 0.000 1.031 147 D CA 0.030 54.068 54.000 0.064 0.000 0.861 147 D CB 0.218 41.046 40.800 0.046 0.000 0.926 147 D HN 0.168 nan 8.370 nan 0.000 0.520 148 Q N -0.534 119.278 119.800 0.021 0.000 2.222 148 Q HA 0.234 4.640 4.340 0.110 0.000 0.211 148 Q C 0.741 176.678 176.000 -0.105 0.000 1.013 148 Q CA -0.829 54.961 55.803 -0.022 0.000 0.993 148 Q CB 1.269 29.995 28.738 -0.020 0.000 1.151 148 Q HN -0.021 nan 8.270 nan 0.000 0.544 149 F N 0.217 119.929 119.950 -0.396 0.000 2.064 149 F HA -0.330 4.263 4.527 0.110 0.000 0.293 149 F C 1.078 176.390 175.800 -0.814 0.000 1.086 149 F CA 1.369 58.974 58.000 -0.658 0.000 1.242 149 F CB 0.069 38.511 39.000 -0.931 0.000 0.970 149 F HN 0.470 nan 8.300 nan 0.000 0.494 150 F N -0.230 119.549 119.950 -0.285 0.000 2.664 150 F HA 0.130 4.723 4.527 0.111 0.000 0.301 150 F C 0.829 176.510 175.800 -0.199 0.000 1.126 150 F CA 0.083 57.883 58.000 -0.332 0.000 1.373 150 F CB -1.198 37.712 39.000 -0.150 0.000 1.042 150 F HN 0.100 nan 8.300 nan 0.000 0.535 151 H N -1.228 117.889 119.070 0.078 0.000 3.010 151 H HA -0.223 4.399 4.556 0.109 0.000 0.272 151 H C 1.899 177.281 175.328 0.090 0.000 1.151 151 H CA 0.680 56.767 56.048 0.064 0.000 1.159 151 H CB -1.657 28.130 29.762 0.042 0.000 1.295 151 H HN 0.506 nan 8.280 nan 0.000 0.344 152 G N -0.638 108.280 108.800 0.196 0.000 2.143 152 G HA2 -0.350 3.676 3.960 0.110 0.000 0.248 152 G HA3 -0.350 3.676 3.960 0.110 0.000 0.248 152 G C 1.155 176.152 174.900 0.160 0.000 0.991 152 G CA 1.249 46.450 45.100 0.168 0.000 0.689 152 G HN 1.051 nan 8.290 nan 0.000 0.522 153 V N -1.918 118.108 119.914 0.187 0.000 3.141 153 V HA 0.493 4.679 4.120 0.110 0.000 0.265 153 V C 1.705 177.867 176.094 0.114 0.000 1.126 153 V CA 1.216 63.601 62.300 0.141 0.000 1.141 153 V CB -0.754 31.157 31.823 0.146 0.000 0.743 153 V HN 2.402 nan 8.190 nan 0.000 0.492 154 G N -0.638 108.253 108.800 0.151 0.000 2.756 154 G HA2 -0.144 3.882 3.960 0.110 0.000 0.678 154 G HA3 -0.144 3.882 3.960 0.110 0.000 0.678 154 G C 0.019 174.943 174.900 0.040 0.000 1.349 154 G CA -0.383 44.777 45.100 0.101 0.000 0.847 154 G HN 0.611 nan 8.290 nan 0.000 0.548 155 V N 0.392 120.178 119.914 -0.212 0.000 2.287 155 V HA -0.152 4.034 4.120 0.110 0.000 0.248 155 V C 2.566 178.605 176.094 -0.093 0.000 1.053 155 V CA 2.821 64.824 62.300 -0.495 0.000 1.027 155 V CB -0.545 30.812 31.823 -0.777 0.000 0.646 155 V HN 0.764 nan 8.190 nan 0.000 0.447 156 D N 0.336 120.731 120.400 -0.008 0.000 2.264 156 D HA -0.080 4.626 4.640 0.110 0.000 0.208 156 D C 2.132 178.535 176.300 0.172 0.000 0.966 156 D CA 1.419 55.525 54.000 0.176 0.000 0.864 156 D CB -0.307 40.507 40.800 0.024 0.000 0.933 156 D HN 0.508 nan 8.370 nan 0.000 0.499 157 G N 0.888 109.739 108.800 0.085 0.000 2.404 157 G HA2 -0.190 3.836 3.960 0.110 0.000 0.215 157 G HA3 -0.190 3.836 3.960 0.110 0.000 0.215 157 G C 1.847 176.799 174.900 0.087 0.000 1.174 157 G CA 0.408 45.559 45.100 0.085 0.000 0.780 157 G HN 0.219 nan 8.290 nan 0.000 0.537 158 V N -0.401 119.528 119.914 0.025 0.000 2.490 158 V HA -0.116 4.069 4.120 0.110 0.000 0.250 158 V C 1.857 177.903 176.094 -0.080 0.000 1.061 158 V CA 1.149 63.392 62.300 -0.096 0.000 1.064 158 V CB -0.538 31.082 31.823 -0.338 0.000 0.670 158 V HN 0.455 nan 8.190 nan 0.000 0.461 159 Y N -0.853 119.487 120.300 0.067 0.000 2.583 159 Y HA 0.225 4.840 4.550 0.108 0.000 0.294 159 Y C 1.700 177.777 175.900 0.296 0.000 1.170 159 Y CA -0.289 57.891 58.100 0.133 0.000 1.265 159 Y CB 0.199 38.662 38.460 0.006 0.000 1.119 159 Y HN 0.086 nan 8.280 nan 0.000 0.522 160 L N 2.685 124.103 121.223 0.327 0.000 1.971 160 L HA -0.168 4.238 4.340 0.110 0.000 0.215 160 L C -0.564 176.462 176.870 0.260 0.000 1.072 160 L CA 2.368 57.384 54.840 0.294 0.000 0.758 160 L CB -1.607 40.548 42.059 0.160 0.000 0.889 160 L HN 0.133 nan 8.230 nan 0.000 0.433 161 P HA -0.239 nan 4.420 nan 0.000 0.219 161 P C 1.868 179.216 177.300 0.080 0.000 1.146 161 P CA 1.478 64.639 63.100 0.102 0.000 0.808 161 P CB -0.338 31.395 31.700 0.055 0.000 0.779 162 F N 0.488 120.442 119.950 0.007 0.000 2.128 162 F HA -0.146 4.455 4.527 0.123 0.000 0.295 162 F C 2.734 178.471 175.800 -0.105 0.000 1.100 162 F CA 1.465 59.404 58.000 -0.102 0.000 1.260 162 F CB -0.669 38.304 39.000 -0.046 0.000 1.009 162 F HN -0.090 nan 8.300 nan 0.000 0.476 163 H N 0.526 119.758 119.070 0.271 0.000 2.289 163 H HA -0.146 4.475 4.556 0.109 0.000 0.296 163 H C 2.187 177.544 175.328 0.049 0.000 1.091 163 H CA 1.712 57.913 56.048 0.255 0.000 1.274 163 H CB -0.218 29.749 29.762 0.342 0.000 1.364 163 H HN 0.144 nan 8.280 nan 0.000 0.490 164 K N 0.660 121.181 120.400 0.201 0.000 2.097 164 K HA -0.022 4.363 4.320 0.110 0.000 0.206 164 K C 2.309 178.939 176.600 0.049 0.000 1.049 164 K CA 0.860 57.226 56.287 0.132 0.000 0.933 164 K CB -0.519 32.067 32.500 0.143 0.000 0.717 164 K HN 0.237 nan 8.250 nan 0.000 0.442 165 A N 1.737 124.505 122.820 -0.086 0.000 1.908 165 A HA -0.234 4.152 4.320 0.110 0.000 0.218 165 A C 2.010 179.637 177.584 0.073 0.000 1.181 165 A CA 2.096 54.055 52.037 -0.130 0.000 0.627 165 A CB -0.696 18.048 19.000 -0.427 0.000 0.818 165 A HN 0.383 nan 8.150 nan 0.000 0.445 166 N N -0.496 118.137 118.700 -0.112 0.000 2.106 166 N HA -0.116 4.690 4.740 0.110 0.000 0.188 166 N C 1.937 177.381 175.510 -0.111 0.000 1.029 166 N CA 1.515 54.462 53.050 -0.172 0.000 0.848 166 N CB -0.248 37.711 38.487 -0.881 0.000 1.007 166 N HN 0.620 nan 8.380 nan 0.000 0.423 167 Q N -0.704 119.070 119.800 -0.043 0.000 2.291 167 Q HA -0.092 4.314 4.340 0.110 0.000 0.205 167 Q C 1.364 177.405 176.000 0.069 0.000 0.970 167 Q CA 0.666 56.520 55.803 0.085 0.000 0.876 167 Q CB -0.127 28.708 28.738 0.161 0.000 0.935 167 Q HN 0.393 nan 8.270 nan 0.000 0.455 168 F N 0.637 120.533 119.950 -0.089 0.000 2.202 168 F HA -0.202 4.392 4.527 0.110 0.000 0.301 168 F C 1.414 177.126 175.800 -0.146 0.000 1.082 168 F CA 0.895 58.800 58.000 -0.158 0.000 1.313 168 F CB 0.183 39.055 39.000 -0.214 0.000 1.024 168 F HN 0.047 nan 8.300 nan 0.000 0.495 169 L N -0.044 121.185 121.223 0.011 0.000 2.478 169 L HA 0.204 4.610 4.340 0.110 0.000 0.223 169 L C 2.061 178.907 176.870 -0.039 0.000 1.140 169 L CA 1.238 56.050 54.840 -0.047 0.000 0.842 169 L CB -1.003 40.969 42.059 -0.144 0.000 0.953 169 L HN 0.401 nan 8.230 nan 0.000 0.452 170 G N -2.108 106.675 108.800 -0.029 0.000 2.179 170 G HA2 -0.245 3.781 3.960 0.110 0.000 0.220 170 G HA3 -0.245 3.781 3.960 0.110 0.000 0.220 170 G C 0.538 175.480 174.900 0.070 0.000 0.990 170 G CA 0.088 45.187 45.100 -0.002 0.000 0.646 170 G HN 0.221 nan 8.290 nan 0.000 0.517 171 M N 0.676 120.345 119.600 0.115 0.000 2.226 171 M HA 0.456 5.002 4.480 0.110 0.000 0.324 171 M C 0.369 176.878 176.300 0.347 0.000 1.112 171 M CA 0.530 55.969 55.300 0.232 0.000 1.176 171 M CB 0.491 33.275 32.600 0.306 0.000 1.430 171 M HN 0.223 nan 8.290 nan 0.000 0.462 172 E N 2.241 122.652 120.200 0.352 0.000 2.212 172 E HA 0.452 4.867 4.350 0.110 0.000 0.268 172 E C -2.461 174.204 176.600 0.108 0.000 0.902 172 E CA -1.978 54.587 56.400 0.274 0.000 0.779 172 E CB 1.748 31.519 29.700 0.117 0.000 1.172 172 E HN 0.341 nan 8.360 nan 0.000 0.409 173 P HA 0.163 nan 4.420 nan 0.000 0.274 173 P C -0.722 176.416 177.300 -0.271 0.000 1.231 173 P CA -0.137 62.610 63.100 -0.587 0.000 0.790 173 P CB 1.130 32.652 31.700 -0.297 0.000 0.951 174 L N 2.290 123.357 121.223 -0.259 0.000 2.303 174 L HA 0.502 4.908 4.340 0.110 0.000 0.266 174 L C -2.203 174.631 176.870 -0.060 0.000 1.011 174 L CA -2.788 51.969 54.840 -0.138 0.000 0.818 174 L CB 1.562 43.553 42.059 -0.114 0.000 1.326 174 L HN 0.167 nan 8.230 nan 0.000 0.435 175 P HA 0.022 nan 4.420 nan 0.000 0.263 175 P C -0.693 176.746 177.300 0.231 0.000 1.195 175 P CA 0.166 63.304 63.100 0.063 0.000 0.762 175 P CB 0.348 32.057 31.700 0.014 0.000 0.799 176 T N 3.712 118.360 114.554 0.157 0.000 2.918 176 T HA 0.286 4.702 4.350 0.110 0.000 0.302 176 T C -0.325 174.409 174.700 0.057 0.000 1.045 176 T CA 0.354 62.511 62.100 0.095 0.000 1.114 176 T CB -0.030 68.815 68.868 -0.038 0.000 0.965 176 T HN 0.178 nan 8.240 nan 0.000 0.540 177 F N 3.713 123.502 119.950 -0.267 0.000 2.507 177 F HA 0.763 5.356 4.527 0.109 0.000 0.325 177 F C -0.942 174.623 175.800 -0.392 0.000 1.116 177 F CA -1.451 56.257 58.000 -0.486 0.000 0.930 177 F CB 0.803 39.348 39.000 -0.758 0.000 1.146 177 F HN 0.499 nan 8.300 nan 0.000 0.447 178 I N 4.761 124.527 120.570 -1.340 0.000 2.802 178 I HA 0.779 5.015 4.170 0.110 0.000 0.298 178 I C -1.631 173.801 176.117 -1.141 0.000 1.176 178 I CA -0.776 59.881 61.300 -1.072 0.000 1.025 178 I CB 1.954 39.509 38.000 -0.742 0.000 1.243 178 I HN 0.816 nan 8.210 nan 0.000 0.424 179 A N 5.312 127.640 122.820 -0.820 0.000 2.318 179 A HA 0.712 5.098 4.320 0.110 0.000 0.324 179 A C -1.174 176.173 177.584 -0.394 0.000 1.170 179 A CA -0.555 51.055 52.037 -0.712 0.000 0.810 179 A CB 0.659 19.055 19.000 -1.006 0.000 1.198 179 A HN 0.808 nan 8.150 nan 0.000 0.484 180 N N 0.798 119.378 118.700 -0.200 0.000 2.432 180 N HA 0.452 5.258 4.740 0.110 0.000 0.292 180 N C -0.783 174.793 175.510 0.111 0.000 1.193 180 N CA -0.495 52.563 53.050 0.013 0.000 0.878 180 N CB 0.895 39.417 38.487 0.058 0.000 1.252 180 N HN 0.609 nan 8.380 nan 0.000 0.520 181 D N 0.052 120.541 120.400 0.148 0.000 2.701 181 D HA -0.132 4.574 4.640 0.110 0.000 0.235 181 D C 0.825 177.231 176.300 0.177 0.000 1.155 181 D CA 0.424 54.511 54.000 0.145 0.000 0.649 181 D CB -0.590 40.288 40.800 0.130 0.000 1.050 181 D HN 0.420 nan 8.370 nan 0.000 0.425 182 V N -2.275 117.731 119.914 0.153 0.000 3.444 182 V HA -0.084 4.102 4.120 0.110 0.000 0.271 182 V C 1.724 177.904 176.094 0.142 0.000 1.188 182 V CA 1.092 63.506 62.300 0.191 0.000 1.168 182 V CB -0.117 31.745 31.823 0.064 0.000 0.810 182 V HN 0.312 nan 8.190 nan 0.000 0.500 183 I N -0.616 120.007 120.570 0.088 0.000 3.443 183 I HA 0.237 4.473 4.170 0.110 0.000 0.277 183 I C 2.214 178.345 176.117 0.023 0.000 1.169 183 I CA 1.056 62.377 61.300 0.036 0.000 1.419 183 I CB 0.086 38.079 38.000 -0.011 0.000 1.331 183 I HN 0.029 nan 8.210 nan 0.000 0.458 184 K N 0.063 120.481 120.400 0.030 0.000 2.021 184 K HA 0.120 4.506 4.320 0.110 0.000 0.205 184 K C 0.561 177.179 176.600 0.031 0.000 1.047 184 K CA 1.064 57.362 56.287 0.019 0.000 0.943 184 K CB -0.014 32.498 32.500 0.019 0.000 0.725 184 K HN 0.159 nan 8.250 nan 0.000 0.439 185 M N 2.139 121.775 119.600 0.059 0.000 3.231 185 M HA 0.225 4.771 4.480 0.110 0.000 0.231 185 M C -2.553 173.793 176.300 0.077 0.000 1.136 185 M CA -2.098 53.234 55.300 0.054 0.000 0.990 185 M CB 0.553 33.188 32.600 0.059 0.000 1.291 185 M HN -0.104 nan 8.290 nan 0.000 0.565 186 P HA 0.153 nan 4.420 nan 0.000 0.271 186 P C -0.657 176.572 177.300 -0.118 0.000 1.216 186 P CA 0.245 63.398 63.100 0.089 0.000 0.771 186 P CB 1.228 32.987 31.700 0.098 0.000 0.864 187 D N 2.882 122.991 120.400 -0.486 0.000 2.381 187 D HA 0.253 4.959 4.640 0.110 0.000 0.245 187 D C -1.477 174.367 176.300 -0.760 0.000 1.297 187 D CA -0.361 53.303 54.000 -0.560 0.000 0.931 187 D CB 0.528 41.041 40.800 -0.479 0.000 1.334 187 D HN -0.073 nan 8.370 nan 0.000 0.535 188 V N 5.064 124.793 119.914 -0.308 0.000 2.376 188 V HA 0.466 4.652 4.120 0.110 0.000 0.287 188 V C -1.286 174.775 176.094 -0.055 0.000 1.015 188 V CA -1.166 61.074 62.300 -0.101 0.000 0.834 188 V CB 1.274 33.140 31.823 0.071 0.000 1.001 188 V HN 0.424 nan 8.190 nan 0.000 0.428 189 P HA 0.268 nan 4.420 nan 0.000 0.278 189 P C 0.472 177.729 177.300 -0.072 0.000 1.270 189 P CA -0.098 62.992 63.100 -0.017 0.000 0.800 189 P CB 1.328 33.027 31.700 -0.002 0.000 1.142 190 R N -2.141 118.360 120.500 0.001 0.000 1.222 190 R HA -0.203 4.203 4.340 0.110 0.000 0.037 190 R C 2.101 178.502 176.300 0.169 0.000 0.955 190 R CA 0.986 57.098 56.100 0.020 0.000 1.981 190 R CB -1.913 28.329 30.300 -0.098 0.000 0.214 190 R HN 0.465 nan 8.270 nan 0.000 0.728 191 Y N 1.195 121.575 120.300 0.133 0.000 2.081 191 Y HA -0.238 4.379 4.550 0.111 0.000 0.280 191 Y C 2.490 178.520 175.900 0.217 0.000 1.163 191 Y CA 1.637 59.866 58.100 0.214 0.000 1.135 191 Y CB -0.262 38.297 38.460 0.165 0.000 0.970 191 Y HN 0.352 nan 8.280 nan 0.000 0.498 192 T N -0.409 114.332 114.554 0.311 0.000 2.720 192 T HA -0.202 4.214 4.350 0.110 0.000 0.268 192 T C 1.730 176.513 174.700 0.138 0.000 1.037 192 T CA 1.442 63.666 62.100 0.205 0.000 1.144 192 T CB -0.213 68.739 68.868 0.138 0.000 0.864 192 T HN 0.278 nan 8.240 nan 0.000 0.444 193 E N 1.050 121.322 120.200 0.120 0.000 2.107 193 E HA -0.098 4.318 4.350 0.110 0.000 0.191 193 E C 2.146 178.801 176.600 0.092 0.000 0.982 193 E CA 0.999 57.447 56.400 0.080 0.000 0.809 193 E CB 0.004 29.744 29.700 0.065 0.000 0.756 193 E HN 0.618 nan 8.360 nan 0.000 0.459 194 E N -0.671 119.626 120.200 0.162 0.000 2.107 194 E HA -0.163 4.253 4.350 0.110 0.000 0.191 194 E C 2.016 178.671 176.600 0.091 0.000 0.982 194 E CA 0.716 57.237 56.400 0.202 0.000 0.809 194 E CB -0.295 29.621 29.700 0.360 0.000 0.756 194 E HN 0.370 nan 8.360 nan 0.000 0.459 195 Y N 1.590 121.699 120.300 -0.319 0.000 2.200 195 Y HA -0.193 4.423 4.550 0.109 0.000 0.290 195 Y C 2.594 178.298 175.900 -0.327 0.000 1.137 195 Y CA 1.046 58.606 58.100 -0.901 0.000 1.163 195 Y CB 0.191 38.089 38.460 -0.937 0.000 0.988 195 Y HN -0.123 nan 8.280 nan 0.000 0.518 196 R N 1.133 121.525 120.500 -0.180 0.000 2.081 196 R HA -0.206 4.199 4.340 0.110 0.000 0.235 196 R C 2.281 178.514 176.300 -0.111 0.000 1.131 196 R CA 2.218 58.206 56.100 -0.186 0.000 0.960 196 R CB -0.178 30.077 30.300 -0.075 0.000 0.856 196 R HN 0.469 nan 8.270 nan 0.000 0.436 197 K N -1.119 119.262 120.400 -0.032 0.000 2.155 197 K HA -0.171 4.215 4.320 0.110 0.000 0.203 197 K C 2.098 178.706 176.600 0.014 0.000 1.052 197 K CA 1.442 57.729 56.287 0.001 0.000 0.948 197 K CB -0.522 31.998 32.500 0.034 0.000 0.728 197 K HN 0.275 nan 8.250 nan 0.000 0.448 198 H N 1.748 120.774 119.070 -0.074 0.000 2.353 198 H HA -0.024 4.598 4.556 0.109 0.000 0.300 198 H C 1.870 177.161 175.328 -0.062 0.000 1.090 198 H CA 1.645 57.670 56.048 -0.037 0.000 1.327 198 H CB 0.084 29.849 29.762 0.006 0.000 1.383 198 H HN 0.237 nan 8.280 nan 0.000 0.508 199 L N 0.111 121.324 121.223 -0.017 0.000 2.093 199 L HA -0.123 4.283 4.340 0.110 0.000 0.208 199 L C 2.890 179.824 176.870 0.106 0.000 1.085 199 L CA 0.635 55.526 54.840 0.085 0.000 0.755 199 L CB -0.263 41.712 42.059 -0.141 0.000 0.904 199 L HN 0.094 nan 8.230 nan 0.000 0.435 200 V N -0.102 119.811 119.914 -0.002 0.000 2.358 200 V HA -0.236 3.950 4.120 0.110 0.000 0.246 200 V C 2.326 178.394 176.094 -0.044 0.000 1.047 200 V CA 1.635 63.937 62.300 0.002 0.000 1.035 200 V CB -0.420 31.394 31.823 -0.016 0.000 0.658 200 V HN 0.442 nan 8.190 nan 0.000 0.452 201 E N 0.025 120.164 120.200 -0.101 0.000 2.077 201 E HA -0.191 4.225 4.350 0.110 0.000 0.193 201 E C 2.129 178.595 176.600 -0.223 0.000 0.989 201 E CA 1.600 57.914 56.400 -0.143 0.000 0.800 201 E CB -0.162 29.441 29.700 -0.161 0.000 0.746 201 E HN 0.568 nan 8.360 nan 0.000 0.452 202 I N -0.503 119.847 120.570 -0.367 0.000 2.277 202 I HA -0.157 4.079 4.170 0.110 0.000 0.243 202 I C 1.311 177.029 176.117 -0.666 0.000 1.094 202 I CA 0.902 61.822 61.300 -0.633 0.000 1.393 202 I CB 0.094 37.469 38.000 -1.042 0.000 1.078 202 I HN 0.028 nan 8.210 nan 0.000 0.417 203 F N 0.677 120.582 119.950 -0.075 0.000 2.695 203 F HA 0.343 4.935 4.527 0.108 0.000 0.303 203 F C 1.568 177.439 175.800 0.117 0.000 1.091 203 F CA -0.481 57.528 58.000 0.014 0.000 1.300 203 F CB -0.723 38.251 39.000 -0.043 0.000 1.071 203 F HN -0.136 nan 8.300 nan 0.000 0.578 204 G N 0.000 108.876 108.800 0.126 0.000 5.446 204 G HA2 0.000 4.026 3.960 0.110 0.000 0.244 204 G HA3 0.000 4.026 3.960 0.110 0.000 0.244 204 G CA 0.000 45.141 45.100 0.068 0.000 0.502 204 G HN 0.000 nan 8.290 nan 0.000 0.925