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 1xdm_1_B DATA FIRST_RESID 6 DATA SEQUENCE ALTQEQKKEL SEIAQSIVAN GKGILAADES VGTMGNRLQR IKVENTEENR DATA SEQUENCE RQFREILFSV DSSINQSIGG VILFHETLYQ KDSQGKLFRN ILKEKGIVVG DATA SEQUENCE IKLDXXXXXX XXXXXXXXXX XXDGLSERCA QYKKDGVDFG KWRPXXXXXX DATA SEQUENCE XXXSSLAIQE NANALARYAS ICQQNGLVPI VEPEVIPDXX XDLEHCQYVT DATA SEQUENCE EKVLAAVYKA LNDHHVYLEG TLLKPNMVTX XXXXXKKYTP EQVAMATVTA DATA SEQUENCE LHRTVPAAVP GICFLSGGMS EEDATLNLNA INLCPLPKPW KLSFSYGRAL DATA SEQUENCE QASALAAWGG KAANKEATQE AFMKRAMANC QAAKGQYVHT 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.592 177.584 0.014 0.000 1.274 6 A CA 0.000 52.062 52.037 0.042 0.000 0.836 6 A CB 0.000 19.014 19.000 0.023 0.000 0.831 7 L N 2.262 123.485 121.223 -0.001 0.000 2.742 7 L HA 0.024 4.364 4.340 0.000 0.000 0.297 7 L C 1.314 178.137 176.870 -0.077 0.000 1.238 7 L CA 1.169 55.975 54.840 -0.056 0.000 0.895 7 L CB 0.076 42.064 42.059 -0.119 0.000 1.166 7 L HN 0.584 nan 8.230 nan 0.000 0.494 8 T N -0.461 114.048 114.554 -0.076 0.000 2.913 8 T HA 0.162 4.512 4.350 0.000 0.000 0.287 8 T C 0.586 175.219 174.700 -0.113 0.000 1.008 8 T CA -0.888 61.169 62.100 -0.072 0.000 1.067 8 T CB 1.519 70.361 68.868 -0.044 0.000 0.996 8 T HN 0.552 nan 8.240 nan 0.000 0.513 9 Q N 0.003 119.745 119.800 -0.097 0.000 2.515 9 Q HA -0.132 4.208 4.340 0.000 0.000 0.215 9 Q C 2.001 177.947 176.000 -0.089 0.000 0.983 9 Q CA 1.575 57.312 55.803 -0.109 0.000 0.905 9 Q CB -0.232 28.468 28.738 -0.064 0.000 0.961 9 Q HN 0.919 nan 8.270 nan 0.000 0.503 10 E N -0.744 119.414 120.200 -0.070 0.000 2.060 10 E HA -0.187 4.163 4.350 0.000 0.000 0.189 10 E C 1.546 178.117 176.600 -0.048 0.000 0.974 10 E CA 0.832 57.204 56.400 -0.046 0.000 0.808 10 E CB 0.075 29.756 29.700 -0.031 0.000 0.768 10 E HN 0.495 nan 8.360 nan 0.000 0.453 11 Q N 0.292 120.052 119.800 -0.066 0.000 2.187 11 Q HA -0.042 4.298 4.340 0.000 0.000 0.199 11 Q C 2.073 178.028 176.000 -0.076 0.000 0.957 11 Q CA 0.899 56.670 55.803 -0.053 0.000 0.857 11 Q CB 0.132 28.841 28.738 -0.049 0.000 0.929 11 Q HN 0.130 nan 8.270 nan 0.000 0.453 12 K N 1.144 121.427 120.400 -0.195 0.000 2.057 12 K HA -0.182 4.138 4.320 0.000 0.000 0.207 12 K C 2.008 178.596 176.600 -0.020 0.000 1.049 12 K CA 1.147 57.236 56.287 -0.331 0.000 0.931 12 K CB -0.079 31.938 32.500 -0.805 0.000 0.714 12 K HN 0.046 nan 8.250 nan 0.000 0.440 13 K N 1.529 121.908 120.400 -0.036 0.000 2.032 13 K HA -0.298 4.022 4.320 0.000 0.000 0.218 13 K C 2.157 178.781 176.600 0.040 0.000 1.054 13 K CA 2.152 58.448 56.287 0.015 0.000 0.941 13 K CB -0.086 32.412 32.500 -0.004 0.000 0.720 13 K HN 0.185 nan 8.250 nan 0.000 0.449 14 E N 0.540 120.755 120.200 0.026 0.000 2.001 14 E HA -0.224 4.126 4.350 0.000 0.000 0.195 14 E C 2.225 178.860 176.600 0.059 0.000 1.002 14 E CA 1.548 57.969 56.400 0.035 0.000 0.819 14 E CB -0.248 29.467 29.700 0.025 0.000 0.769 14 E HN 0.356 nan 8.360 nan 0.000 0.454 15 L N 0.737 122.006 121.223 0.075 0.000 2.082 15 L HA -0.335 4.005 4.340 0.000 0.000 0.223 15 L C 2.857 179.786 176.870 0.098 0.000 1.086 15 L CA 1.740 56.643 54.840 0.105 0.000 0.793 15 L CB -0.683 41.483 42.059 0.178 0.000 0.896 15 L HN 0.254 nan 8.230 nan 0.000 0.441 16 S N -0.766 115.017 115.700 0.138 0.000 2.335 16 S HA -0.183 4.287 4.470 0.000 0.000 0.216 16 S C 1.751 176.371 174.600 0.034 0.000 1.032 16 S CA 1.419 59.669 58.200 0.083 0.000 1.000 16 S CB -0.145 63.131 63.200 0.127 0.000 0.928 16 S HN 0.437 nan 8.310 nan 0.000 0.434 17 E N 0.535 120.759 120.200 0.039 0.000 2.136 17 E HA -0.236 4.114 4.350 0.000 0.000 0.208 17 E C 1.992 178.597 176.600 0.008 0.000 1.035 17 E CA 1.864 58.276 56.400 0.020 0.000 0.838 17 E CB -0.450 29.264 29.700 0.023 0.000 0.748 17 E HN 0.578 nan 8.360 nan 0.000 0.459 18 I N 0.770 121.349 120.570 0.016 0.000 2.233 18 I HA -0.214 3.956 4.170 0.000 0.000 0.243 18 I C 2.649 178.743 176.117 -0.039 0.000 1.093 18 I CA 0.781 62.086 61.300 0.009 0.000 1.380 18 I CB -0.421 37.605 38.000 0.044 0.000 1.067 18 I HN 0.077 nan 8.210 nan 0.000 0.413 19 A N 0.393 123.187 122.820 -0.043 0.000 1.917 19 A HA -0.295 4.025 4.320 0.000 0.000 0.219 19 A C 2.267 179.787 177.584 -0.106 0.000 1.182 19 A CA 1.994 53.975 52.037 -0.093 0.000 0.633 19 A CB -0.638 18.319 19.000 -0.072 0.000 0.819 19 A HN 0.502 nan 8.150 nan 0.000 0.448 20 Q N -0.538 119.223 119.800 -0.065 0.000 2.089 20 Q HA -0.080 4.260 4.340 0.000 0.000 0.195 20 Q C 2.418 178.382 176.000 -0.059 0.000 0.963 20 Q CA 1.366 57.135 55.803 -0.056 0.000 0.834 20 Q CB -0.171 28.549 28.738 -0.030 0.000 0.906 20 Q HN 0.844 nan 8.270 nan 0.000 0.452 21 S N 0.643 116.317 115.700 -0.044 0.000 2.440 21 S HA -0.175 4.295 4.470 0.000 0.000 0.240 21 S C 1.805 176.369 174.600 -0.060 0.000 1.014 21 S CA 0.974 59.152 58.200 -0.036 0.000 0.980 21 S CB -0.526 62.665 63.200 -0.016 0.000 0.775 21 S HN 0.300 nan 8.310 nan 0.000 0.499 22 I N 1.453 121.959 120.570 -0.107 0.000 2.333 22 I HA -0.025 4.145 4.170 0.000 0.000 0.246 22 I C 1.283 177.303 176.117 -0.163 0.000 1.106 22 I CA 0.986 62.188 61.300 -0.163 0.000 1.411 22 I CB -0.178 37.633 38.000 -0.313 0.000 1.082 22 I HN 0.342 nan 8.210 nan 0.000 0.420 23 V N -1.519 118.310 119.914 -0.142 0.000 2.852 23 V HA 0.546 4.667 4.120 0.000 0.000 0.359 23 V C 1.215 177.273 176.094 -0.061 0.000 1.244 23 V CA -0.190 62.038 62.300 -0.120 0.000 1.371 23 V CB -0.570 31.181 31.823 -0.119 0.000 1.491 23 V HN 0.168 nan 8.190 nan 0.000 0.603 24 A N 2.769 125.560 122.820 -0.048 0.000 1.848 24 A HA -0.035 4.285 4.320 0.000 0.000 0.211 24 A C 0.993 178.573 177.584 -0.007 0.000 1.225 24 A CA 1.806 53.830 52.037 -0.023 0.000 0.637 24 A CB -0.701 18.289 19.000 -0.017 0.000 0.867 24 A HN 0.733 nan 8.150 nan 0.000 0.463 25 N N -0.992 117.709 118.700 0.002 0.000 2.707 25 N HA 0.466 5.206 4.740 0.000 0.000 0.235 25 N C 0.326 175.854 175.510 0.030 0.000 1.028 25 N CA 0.498 53.557 53.050 0.014 0.000 0.906 25 N CB 1.093 39.588 38.487 0.013 0.000 1.131 25 N HN 0.836 nan 8.380 nan 0.000 0.509 26 G N 0.887 109.711 108.800 0.040 0.000 2.180 26 G HA2 -0.376 3.584 3.960 0.000 0.000 0.263 26 G HA3 -0.376 3.584 3.960 0.000 0.000 0.263 26 G C 0.100 175.074 174.900 0.124 0.000 0.989 26 G CA 0.324 45.470 45.100 0.076 0.000 0.692 26 G HN 0.478 nan 8.290 nan 0.000 0.526 27 K N 0.212 120.645 120.400 0.056 0.000 2.144 27 K HA 0.554 4.874 4.320 0.000 0.000 0.270 27 K C 0.922 177.420 176.600 -0.171 0.000 1.005 27 K CA 0.305 56.611 56.287 0.031 0.000 0.932 27 K CB 1.135 33.626 32.500 -0.015 0.000 1.021 27 K HN 0.270 nan 8.250 nan 0.000 0.462 28 G N 1.760 110.266 108.800 -0.490 0.000 3.211 28 G HA2 0.621 4.581 3.960 0.000 0.000 0.262 28 G HA3 0.621 4.581 3.960 0.000 0.000 0.262 28 G C -0.957 173.431 174.900 -0.853 0.000 1.352 28 G CA -0.776 43.470 45.100 -1.423 0.000 1.004 28 G HN 0.476 nan 8.290 nan 0.000 0.559 29 I N 0.189 120.273 120.570 -0.811 0.000 2.530 29 I HA 0.372 4.542 4.170 0.000 0.000 0.297 29 I C -0.921 175.172 176.117 -0.039 0.000 1.011 29 I CA -0.736 60.406 61.300 -0.264 0.000 1.107 29 I CB 2.105 40.005 38.000 -0.165 0.000 1.285 29 I HN 0.289 nan 8.210 nan 0.000 0.436 30 L N 5.977 127.280 121.223 0.133 0.000 2.309 30 L HA 0.692 5.033 4.340 0.000 0.000 0.282 30 L C -0.037 176.951 176.870 0.198 0.000 1.036 30 L CA 0.016 55.003 54.840 0.246 0.000 0.806 30 L CB 1.438 43.692 42.059 0.326 0.000 1.220 30 L HN 0.673 nan 8.230 nan 0.000 0.429 31 A N 4.748 127.687 122.820 0.197 0.000 2.880 31 A HA 0.678 4.998 4.320 0.000 0.000 0.328 31 A C 0.614 178.273 177.584 0.126 0.000 1.440 31 A CA 0.079 52.209 52.037 0.155 0.000 1.068 31 A CB -0.200 18.891 19.000 0.152 0.000 1.163 31 A HN 1.037 nan 8.150 nan 0.000 0.510 32 A N 1.734 124.633 122.820 0.131 0.000 2.411 32 A HA 0.290 4.610 4.320 0.000 0.000 0.251 32 A C 0.769 178.430 177.584 0.128 0.000 1.317 32 A CA 0.509 52.609 52.037 0.104 0.000 0.904 32 A CB -0.387 18.708 19.000 0.158 0.000 0.993 32 A HN 0.676 nan 8.150 nan 0.000 0.504 33 D N -0.518 119.954 120.400 0.120 0.000 2.336 33 D HA 0.103 4.743 4.640 0.000 0.000 0.228 33 D C -0.221 176.115 176.300 0.060 0.000 1.120 33 D CA -0.194 53.897 54.000 0.152 0.000 0.839 33 D CB -0.424 40.450 40.800 0.124 0.000 0.932 33 D HN 0.348 nan 8.370 nan 0.000 0.509 34 E N 0.740 120.944 120.200 0.006 0.000 2.529 34 E HA 0.121 4.471 4.350 0.000 0.000 0.259 34 E C 0.372 176.763 176.600 -0.348 0.000 0.966 34 E CA 0.008 56.342 56.400 -0.110 0.000 0.937 34 E CB 0.445 30.113 29.700 -0.054 0.000 0.923 34 E HN 0.306 nan 8.360 nan 0.000 0.468 35 S N 1.960 117.330 115.700 -0.550 0.000 2.580 35 S HA 0.101 4.571 4.470 0.000 0.000 0.274 35 S C 1.347 175.653 174.600 -0.491 0.000 1.329 35 S CA -0.802 56.776 58.200 -1.037 0.000 1.036 35 S CB 1.156 63.914 63.200 -0.736 0.000 0.919 35 S HN 0.333 nan 8.310 nan 0.000 0.515 36 V N 4.068 123.763 119.914 -0.364 0.000 2.262 36 V HA -0.364 3.757 4.120 0.000 0.000 0.254 36 V C 2.851 178.904 176.094 -0.067 0.000 1.050 36 V CA 2.689 64.953 62.300 -0.061 0.000 1.080 36 V CB -2.045 29.808 31.823 0.050 0.000 0.711 36 V HN 1.133 nan 8.190 nan 0.000 0.479 37 G N -1.091 107.668 108.800 -0.069 0.000 2.597 37 G HA2 -0.351 3.609 3.960 0.000 0.000 0.222 37 G HA3 -0.351 3.609 3.960 0.000 0.000 0.222 37 G C 1.534 176.399 174.900 -0.058 0.000 1.135 37 G CA 2.068 47.137 45.100 -0.051 0.000 0.759 37 G HN 0.578 nan 8.290 nan 0.000 0.595 38 T N 0.763 115.263 114.554 -0.090 0.000 2.643 38 T HA -0.167 4.183 4.350 0.000 0.000 0.264 38 T C 2.291 176.959 174.700 -0.054 0.000 1.045 38 T CA 1.645 63.700 62.100 -0.076 0.000 1.155 38 T CB -0.297 68.509 68.868 -0.103 0.000 0.863 38 T HN 0.194 nan 8.240 nan 0.000 0.420 39 M N 1.800 121.365 119.600 -0.058 0.000 2.192 39 M HA -0.040 4.440 4.480 0.000 0.000 0.259 39 M C 2.156 178.447 176.300 -0.015 0.000 1.071 39 M CA 1.578 56.863 55.300 -0.024 0.000 1.082 39 M CB -1.034 31.566 32.600 -0.000 0.000 1.373 39 M HN 0.299 nan 8.290 nan 0.000 0.408 40 G N -0.484 108.307 108.800 -0.015 0.000 2.403 40 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 40 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 40 G C 1.443 176.333 174.900 -0.018 0.000 1.154 40 G CA 0.751 45.846 45.100 -0.008 0.000 0.784 40 G HN 0.521 nan 8.290 nan 0.000 0.538 41 N N 0.625 119.311 118.700 -0.024 0.000 2.166 41 N HA -0.074 4.667 4.740 0.000 0.000 0.186 41 N C 2.343 177.835 175.510 -0.029 0.000 1.019 41 N CA 0.641 53.676 53.050 -0.025 0.000 0.856 41 N CB -0.172 38.299 38.487 -0.026 0.000 0.993 41 N HN 0.219 nan 8.380 nan 0.000 0.426 42 R N 1.225 121.705 120.500 -0.033 0.000 2.075 42 R HA 0.007 4.347 4.340 0.000 0.000 0.230 42 R C 2.491 178.757 176.300 -0.058 0.000 1.140 42 R CA 0.656 56.728 56.100 -0.045 0.000 0.928 42 R CB -1.142 29.127 30.300 -0.052 0.000 0.834 42 R HN 0.262 nan 8.270 nan 0.000 0.429 43 L N 1.096 122.287 121.223 -0.053 0.000 2.081 43 L HA -0.225 4.115 4.340 0.000 0.000 0.212 43 L C 2.846 179.691 176.870 -0.042 0.000 1.080 43 L CA 1.395 56.210 54.840 -0.042 0.000 0.754 43 L CB -0.556 41.503 42.059 0.000 0.000 0.893 43 L HN 0.326 nan 8.230 nan 0.000 0.433 44 Q N 0.304 120.084 119.800 -0.033 0.000 2.181 44 Q HA -0.248 4.092 4.340 0.000 0.000 0.205 44 Q C 2.295 178.274 176.000 -0.036 0.000 0.980 44 Q CA 1.499 57.282 55.803 -0.032 0.000 0.862 44 Q CB 0.046 28.769 28.738 -0.025 0.000 0.905 44 Q HN 0.345 nan 8.270 nan 0.000 0.429 45 R N 0.211 120.688 120.500 -0.037 0.000 2.189 45 R HA -0.018 4.322 4.340 0.000 0.000 0.218 45 R C 1.748 178.022 176.300 -0.042 0.000 1.074 45 R CA 1.007 57.086 56.100 -0.035 0.000 0.991 45 R CB 0.006 30.288 30.300 -0.030 0.000 0.883 45 R HN 0.487 nan 8.270 nan 0.000 0.457 46 I N -2.446 118.091 120.570 -0.055 0.000 3.891 46 I HA 0.255 4.425 4.170 0.000 0.000 0.331 46 I C -0.736 175.329 176.117 -0.087 0.000 1.406 46 I CA -0.359 60.899 61.300 -0.069 0.000 1.139 46 I CB 0.247 38.199 38.000 -0.079 0.000 1.056 46 I HN -0.111 nan 8.210 nan 0.000 0.399 47 K N 0.385 120.744 120.400 -0.068 0.000 3.071 47 K HA -0.107 4.213 4.320 0.000 0.000 0.265 47 K C -0.512 176.037 176.600 -0.086 0.000 1.060 47 K CA 0.564 56.811 56.287 -0.068 0.000 0.767 47 K CB -2.048 30.412 32.500 -0.067 0.000 1.241 47 K HN 0.365 nan 8.250 nan 0.000 0.486 48 V N 1.135 120.997 119.914 -0.087 0.000 2.384 48 V HA 0.171 4.291 4.120 0.000 0.000 0.287 48 V C 0.580 176.647 176.094 -0.044 0.000 1.020 48 V CA -0.839 61.404 62.300 -0.096 0.000 0.850 48 V CB 1.605 33.344 31.823 -0.141 0.000 0.987 48 V HN 0.259 nan 8.190 nan 0.000 0.436 49 E N 4.348 124.525 120.200 -0.038 0.000 2.565 49 E HA -0.141 4.209 4.350 0.000 0.000 0.268 49 E C 0.240 176.848 176.600 0.013 0.000 1.000 49 E CA 0.791 57.183 56.400 -0.012 0.000 0.964 49 E CB 0.252 29.946 29.700 -0.010 0.000 0.955 49 E HN 0.724 nan 8.360 nan 0.000 0.459 50 N N 2.323 121.034 118.700 0.018 0.000 2.420 50 N HA 0.196 4.936 4.740 0.000 0.000 0.249 50 N C -1.381 174.157 175.510 0.045 0.000 1.033 50 N CA -0.211 52.859 53.050 0.035 0.000 0.944 50 N CB 0.442 38.943 38.487 0.024 0.000 1.113 50 N HN 0.302 nan 8.380 nan 0.000 0.502 51 T N 1.714 116.309 114.554 0.067 0.000 2.909 51 T HA 0.075 4.425 4.350 0.000 0.000 0.299 51 T C 0.910 175.664 174.700 0.090 0.000 1.073 51 T CA -0.643 61.500 62.100 0.071 0.000 0.999 51 T CB 1.978 70.889 68.868 0.071 0.000 1.098 51 T HN 0.518 nan 8.240 nan 0.000 0.477 52 E N 1.058 121.309 120.200 0.084 0.000 2.171 52 E HA -0.245 4.105 4.350 0.000 0.000 0.197 52 E C 1.570 178.240 176.600 0.115 0.000 0.997 52 E CA 1.660 58.119 56.400 0.099 0.000 0.810 52 E CB 0.235 29.983 29.700 0.081 0.000 0.738 52 E HN 0.643 nan 8.360 nan 0.000 0.467 53 E N 0.750 121.015 120.200 0.108 0.000 2.016 53 E HA -0.141 4.209 4.350 0.000 0.000 0.190 53 E C 1.787 178.483 176.600 0.160 0.000 0.985 53 E CA 1.554 58.029 56.400 0.124 0.000 0.802 53 E CB -0.213 29.550 29.700 0.105 0.000 0.762 53 E HN 0.200 nan 8.360 nan 0.000 0.448 54 N N 0.917 119.721 118.700 0.173 0.000 2.091 54 N HA -0.223 4.517 4.740 0.000 0.000 0.193 54 N C 1.820 177.474 175.510 0.241 0.000 1.021 54 N CA 1.584 54.793 53.050 0.265 0.000 0.862 54 N CB -0.403 38.223 38.487 0.232 0.000 1.018 54 N HN 0.226 nan 8.380 nan 0.000 0.429 55 R N 0.744 121.343 120.500 0.165 0.000 2.070 55 R HA -0.031 4.309 4.340 0.000 0.000 0.232 55 R C 2.330 178.680 176.300 0.083 0.000 1.138 55 R CA 0.985 57.159 56.100 0.124 0.000 0.936 55 R CB -0.437 29.939 30.300 0.126 0.000 0.839 55 R HN 0.260 nan 8.270 nan 0.000 0.429 56 R N 1.142 121.724 120.500 0.137 0.000 2.133 56 R HA -0.256 4.084 4.340 0.000 0.000 0.247 56 R C 2.290 178.675 176.300 0.142 0.000 1.151 56 R CA 2.000 58.221 56.100 0.203 0.000 0.971 56 R CB -0.122 30.325 30.300 0.245 0.000 0.866 56 R HN 0.353 nan 8.270 nan 0.000 0.447 57 Q N -0.701 119.164 119.800 0.108 0.000 1.941 57 Q HA -0.187 4.153 4.340 0.000 0.000 0.201 57 Q C 1.918 177.798 176.000 -0.200 0.000 0.982 57 Q CA 1.745 57.583 55.803 0.058 0.000 0.839 57 Q CB -0.314 28.549 28.738 0.207 0.000 0.904 57 Q HN 0.289 nan 8.270 nan 0.000 0.427 58 F N 1.605 121.218 119.950 -0.561 0.000 2.032 58 F HA -0.314 4.213 4.527 0.000 0.000 0.297 58 F C 2.129 177.467 175.800 -0.770 0.000 1.125 58 F CA 2.120 59.508 58.000 -1.020 0.000 1.202 58 F CB -0.349 38.011 39.000 -1.068 0.000 0.958 58 F HN 0.043 nan 8.300 nan 0.000 0.491 59 R N -0.072 119.940 120.500 -0.813 0.000 2.200 59 R HA -0.193 4.147 4.340 0.000 0.000 0.234 59 R C 2.256 177.720 176.300 -1.394 0.000 1.127 59 R CA 1.370 56.716 56.100 -1.256 0.000 0.989 59 R CB -0.604 29.092 30.300 -1.006 0.000 0.869 59 R HN 0.558 nan 8.270 nan 0.000 0.459 60 E N 1.305 121.032 120.200 -0.789 0.000 2.072 60 E HA -0.162 4.188 4.350 0.000 0.000 0.191 60 E C 1.924 178.315 176.600 -0.347 0.000 0.985 60 E CA 0.873 57.061 56.400 -0.354 0.000 0.801 60 E CB 0.028 29.805 29.700 0.129 0.000 0.750 60 E HN 0.281 nan 8.360 nan 0.000 0.452 61 I N 1.160 121.455 120.570 -0.458 0.000 2.127 61 I HA -0.332 3.838 4.170 0.000 0.000 0.241 61 I C 2.479 178.330 176.117 -0.443 0.000 1.075 61 I CA 0.981 62.046 61.300 -0.392 0.000 1.334 61 I CB -0.352 37.354 38.000 -0.491 0.000 1.040 61 I HN 0.200 nan 8.210 nan 0.000 0.405 62 L N 0.172 120.906 121.223 -0.815 0.000 1.933 62 L HA -0.250 4.090 4.340 0.000 0.000 0.220 62 L C 2.576 179.260 176.870 -0.310 0.000 1.078 62 L CA 1.842 56.194 54.840 -0.813 0.000 0.773 62 L CB -0.996 40.257 42.059 -1.344 0.000 0.890 62 L HN 0.152 nan 8.230 nan 0.000 0.434 63 F N 0.019 119.762 119.950 -0.345 0.000 2.346 63 F HA -0.234 4.293 4.527 0.000 0.000 0.301 63 F C 2.726 178.503 175.800 -0.039 0.000 1.070 63 F CA 0.705 58.611 58.000 -0.158 0.000 1.407 63 F CB -0.469 38.404 39.000 -0.212 0.000 1.072 63 F HN 0.292 nan 8.300 nan 0.000 0.543 64 S N -0.348 115.407 115.700 0.091 0.000 2.558 64 S HA 0.034 4.504 4.470 0.000 0.000 0.217 64 S C 0.722 175.373 174.600 0.085 0.000 0.975 64 S CA -0.266 57.991 58.200 0.095 0.000 0.912 64 S CB -0.551 62.684 63.200 0.059 0.000 0.776 64 S HN 0.060 nan 8.310 nan 0.000 0.526 65 V N 2.593 122.569 119.914 0.103 0.000 3.178 65 V HA 0.079 4.199 4.120 0.000 0.000 0.306 65 V C 0.061 176.215 176.094 0.100 0.000 1.107 65 V CA -0.003 62.370 62.300 0.121 0.000 1.195 65 V CB 0.058 32.018 31.823 0.228 0.000 0.993 65 V HN 0.479 nan 8.190 nan 0.000 0.493 66 D N 2.563 123.006 120.400 0.073 0.000 2.563 66 D HA -0.039 4.601 4.640 0.000 0.000 0.229 66 D C 1.324 177.656 176.300 0.052 0.000 1.159 66 D CA 1.183 55.214 54.000 0.052 0.000 0.869 66 D CB 0.847 41.667 40.800 0.035 0.000 1.203 66 D HN 0.812 nan 8.370 nan 0.000 0.478 67 S N 0.047 115.773 115.700 0.044 0.000 2.500 67 S HA -0.175 4.295 4.470 0.000 0.000 0.239 67 S C 1.647 176.263 174.600 0.027 0.000 0.989 67 S CA 0.996 59.220 58.200 0.040 0.000 0.951 67 S CB -0.296 62.924 63.200 0.033 0.000 0.759 67 S HN 0.430 nan 8.310 nan 0.000 0.523 68 S N 0.792 116.503 115.700 0.018 0.000 2.603 68 S HA 0.089 4.559 4.470 0.000 0.000 0.229 68 S C 1.412 176.008 174.600 -0.005 0.000 0.972 68 S CA 0.357 58.560 58.200 0.006 0.000 0.935 68 S CB -0.705 62.495 63.200 0.001 0.000 0.769 68 S HN 0.468 nan 8.310 nan 0.000 0.536 69 I N 3.557 124.127 120.570 0.001 0.000 3.001 69 I HA -0.053 4.117 4.170 0.000 0.000 0.268 69 I C 1.276 177.396 176.117 0.004 0.000 1.267 69 I CA 0.662 61.949 61.300 -0.022 0.000 1.472 69 I CB -0.548 37.467 38.000 0.024 0.000 1.089 69 I HN 0.512 nan 8.210 nan 0.000 0.468 70 N N -0.418 118.293 118.700 0.019 0.000 2.421 70 N HA -0.066 4.674 4.740 0.000 0.000 0.201 70 N C 1.157 176.676 175.510 0.015 0.000 1.198 70 N CA 0.470 53.533 53.050 0.022 0.000 0.838 70 N CB -0.306 38.194 38.487 0.023 0.000 1.011 70 N HN 0.488 nan 8.380 nan 0.000 0.463 71 Q N -1.279 118.527 119.800 0.009 0.000 2.280 71 Q HA 0.303 4.644 4.340 0.000 0.000 0.228 71 Q C 0.561 176.573 176.000 0.020 0.000 0.857 71 Q CA 0.056 55.865 55.803 0.010 0.000 0.939 71 Q CB 0.623 29.363 28.738 0.003 0.000 1.114 71 Q HN 0.361 nan 8.270 nan 0.000 0.514 72 S N -0.307 115.406 115.700 0.022 0.000 2.731 72 S HA 0.216 4.686 4.470 0.000 0.000 0.244 72 S C 0.403 175.084 174.600 0.135 0.000 1.084 72 S CA -0.082 58.157 58.200 0.065 0.000 0.877 72 S CB 0.916 64.115 63.200 -0.002 0.000 0.798 72 S HN 0.096 nan 8.310 nan 0.000 0.496 73 I N 2.706 123.326 120.570 0.082 0.000 2.297 73 I HA 0.343 4.513 4.170 0.000 0.000 0.291 73 I C 1.261 177.400 176.117 0.035 0.000 1.033 73 I CA -0.028 61.327 61.300 0.091 0.000 1.253 73 I CB 0.405 38.488 38.000 0.139 0.000 1.396 73 I HN 0.270 nan 8.210 nan 0.000 0.476 74 G N 4.453 113.242 108.800 -0.018 0.000 2.986 74 G HA2 0.411 4.372 3.960 0.000 0.000 0.213 74 G HA3 0.411 4.372 3.960 0.000 0.000 0.213 74 G C 0.574 175.467 174.900 -0.012 0.000 1.156 74 G CA 0.085 45.169 45.100 -0.027 0.000 0.763 74 G HN 0.781 nan 8.290 nan 0.000 0.547 75 G N -0.781 108.024 108.800 0.009 0.000 2.716 75 G HA2 0.453 4.413 3.960 0.000 0.000 0.299 75 G HA3 0.453 4.413 3.960 0.000 0.000 0.299 75 G C -1.836 173.150 174.900 0.144 0.000 1.450 75 G CA -0.390 44.774 45.100 0.108 0.000 0.968 75 G HN 0.320 nan 8.290 nan 0.000 0.566 76 V N 3.058 123.044 119.914 0.119 0.000 2.495 76 V HA 0.533 4.653 4.120 0.000 0.000 0.298 76 V C 0.363 176.461 176.094 0.006 0.000 1.031 76 V CA -0.726 61.616 62.300 0.069 0.000 0.871 76 V CB 1.489 33.276 31.823 -0.060 0.000 0.988 76 V HN 0.693 nan 8.190 nan 0.000 0.432 77 I N 4.849 125.455 120.570 0.060 0.000 2.713 77 I HA 0.519 4.690 4.170 0.000 0.000 0.300 77 I C -0.466 175.637 176.117 -0.023 0.000 1.009 77 I CA -0.449 60.820 61.300 -0.052 0.000 1.305 77 I CB 1.128 39.154 38.000 0.044 0.000 1.430 77 I HN 0.331 nan 8.210 nan 0.000 0.546 78 L N 3.600 124.784 121.223 -0.066 0.000 2.409 78 L HA 0.451 4.791 4.340 0.000 0.000 0.262 78 L C -0.874 176.055 176.870 0.098 0.000 0.992 78 L CA -0.689 54.168 54.840 0.029 0.000 0.817 78 L CB 2.449 44.481 42.059 -0.045 0.000 1.350 78 L HN 0.373 nan 8.230 nan 0.000 0.411 79 F N 0.915 120.886 119.950 0.036 0.000 2.384 79 F HA 0.296 4.823 4.527 0.000 0.000 0.338 79 F C 1.530 177.428 175.800 0.163 0.000 1.103 79 F CA 0.067 58.108 58.000 0.069 0.000 1.157 79 F CB 0.629 39.678 39.000 0.082 0.000 1.167 79 F HN 0.553 nan 8.300 nan 0.000 0.529 80 H N 2.595 121.154 119.070 -0.851 0.000 2.322 80 H HA -0.358 4.198 4.556 0.000 0.000 0.266 80 H C 2.180 177.336 175.328 -0.287 0.000 1.106 80 H CA 2.330 58.055 56.048 -0.538 0.000 1.253 80 H CB -0.176 29.188 29.762 -0.663 0.000 1.538 80 H HN 0.852 nan 8.280 nan 0.000 0.656 81 E N -0.533 119.431 120.200 -0.394 0.000 2.119 81 E HA -0.296 4.054 4.350 0.000 0.000 0.221 81 E C 2.151 178.833 176.600 0.137 0.000 1.062 81 E CA 2.469 58.820 56.400 -0.081 0.000 0.894 81 E CB -0.544 29.139 29.700 -0.028 0.000 0.785 81 E HN 0.541 nan 8.360 nan 0.000 0.472 82 T N 1.273 115.908 114.554 0.136 0.000 2.778 82 T HA -0.175 4.175 4.350 0.000 0.000 0.269 82 T C 1.649 176.471 174.700 0.203 0.000 1.050 82 T CA 1.211 63.457 62.100 0.242 0.000 1.137 82 T CB -0.373 68.642 68.868 0.245 0.000 0.860 82 T HN 0.240 nan 8.240 nan 0.000 0.468 83 L N 0.339 121.570 121.223 0.014 0.000 2.450 83 L HA -0.025 4.315 4.340 0.000 0.000 0.224 83 L C 0.768 177.340 176.870 -0.497 0.000 1.149 83 L CA 1.526 56.194 54.840 -0.286 0.000 0.816 83 L CB -0.587 41.164 42.059 -0.514 0.000 0.932 83 L HN 0.376 nan 8.230 nan 0.000 0.449 84 Y N -1.953 118.404 120.300 0.095 0.000 2.527 84 Y HA 0.358 4.908 4.550 0.000 0.000 0.247 84 Y C 0.942 176.837 175.900 -0.008 0.000 1.138 84 Y CA -0.723 57.396 58.100 0.032 0.000 1.228 84 Y CB -0.073 38.389 38.460 0.005 0.000 1.252 84 Y HN 0.140 nan 8.280 nan 0.000 0.531 85 Q N 1.348 121.232 119.800 0.140 0.000 2.312 85 Q HA 0.354 4.694 4.340 0.000 0.000 0.236 85 Q C -0.539 175.157 176.000 -0.506 0.000 0.965 85 Q CA -0.236 55.552 55.803 -0.026 0.000 0.894 85 Q CB 1.154 30.033 28.738 0.234 0.000 1.225 85 Q HN 0.174 nan 8.270 nan 0.000 0.478 86 K N 1.356 121.417 120.400 -0.565 0.000 2.318 86 K HA 0.191 4.511 4.320 0.000 0.000 0.249 86 K C -0.955 175.219 176.600 -0.709 0.000 0.942 86 K CA -0.932 54.956 56.287 -0.665 0.000 0.808 86 K CB 1.206 33.539 32.500 -0.279 0.000 1.189 86 K HN 0.616 nan 8.250 nan 0.000 0.428 87 D N 0.470 120.512 120.400 -0.596 0.000 2.369 87 D HA -0.029 4.611 4.640 0.000 0.000 0.241 87 D C 0.496 176.767 176.300 -0.048 0.000 1.271 87 D CA -0.131 53.791 54.000 -0.130 0.000 0.942 87 D CB 0.541 41.393 40.800 0.087 0.000 1.129 87 D HN 0.310 nan 8.370 nan 0.000 0.476 88 S N -0.557 115.167 115.700 0.039 0.000 2.413 88 S HA -0.243 4.227 4.470 0.000 0.000 0.237 88 S C 1.046 175.652 174.600 0.009 0.000 1.044 88 S CA 1.555 59.775 58.200 0.033 0.000 1.024 88 S CB -0.311 62.922 63.200 0.055 0.000 0.829 88 S HN 0.507 nan 8.310 nan 0.000 0.475 89 Q N -0.160 119.641 119.800 0.002 0.000 2.286 89 Q HA 0.449 4.789 4.340 0.000 0.000 0.281 89 Q C 1.072 177.058 176.000 -0.024 0.000 0.897 89 Q CA 0.366 56.167 55.803 -0.004 0.000 1.023 89 Q CB -0.068 28.675 28.738 0.008 0.000 1.151 89 Q HN 0.413 nan 8.270 nan 0.000 0.445 90 G N 0.200 108.973 108.800 -0.046 0.000 2.200 90 G HA2 -0.400 3.560 3.960 0.000 0.000 0.268 90 G HA3 -0.400 3.560 3.960 0.000 0.000 0.268 90 G C 0.389 175.242 174.900 -0.078 0.000 0.986 90 G CA 0.938 46.001 45.100 -0.061 0.000 0.677 90 G HN 0.334 nan 8.290 nan 0.000 0.532 91 K N -0.139 120.212 120.400 -0.083 0.000 2.126 91 K HA 0.668 4.988 4.320 0.000 0.000 0.257 91 K C 0.421 176.930 176.600 -0.152 0.000 1.007 91 K CA -0.773 55.469 56.287 -0.076 0.000 0.928 91 K CB 0.412 32.894 32.500 -0.031 0.000 1.013 91 K HN 0.116 nan 8.250 nan 0.000 0.473 92 L N 5.543 126.700 121.223 -0.110 0.000 2.260 92 L HA 0.218 4.559 4.340 0.000 0.000 0.289 92 L C 0.470 177.314 176.870 -0.043 0.000 1.057 92 L CA -0.559 54.196 54.840 -0.142 0.000 0.811 92 L CB 0.394 42.409 42.059 -0.072 0.000 1.184 92 L HN 0.741 nan 8.230 nan 0.000 0.429 93 F N 1.852 121.818 119.950 0.028 0.000 2.085 93 F HA -0.301 4.226 4.527 0.000 0.000 0.299 93 F C 2.540 178.275 175.800 -0.108 0.000 1.096 93 F CA 1.505 59.522 58.000 0.028 0.000 1.227 93 F CB -0.756 38.332 39.000 0.146 0.000 0.983 93 F HN 0.570 nan 8.300 nan 0.000 0.482 94 R N 0.595 121.143 120.500 0.081 0.000 2.143 94 R HA -0.256 4.084 4.340 0.000 0.000 0.239 94 R C 1.972 178.242 176.300 -0.050 0.000 1.126 94 R CA 2.328 58.398 56.100 -0.050 0.000 0.927 94 R CB -0.520 29.731 30.300 -0.081 0.000 0.860 94 R HN 0.286 nan 8.270 nan 0.000 0.433 95 N N 0.324 119.011 118.700 -0.022 0.000 2.354 95 N HA -0.062 4.678 4.740 0.000 0.000 0.179 95 N C 1.897 177.408 175.510 0.000 0.000 1.021 95 N CA 0.859 53.900 53.050 -0.016 0.000 0.887 95 N CB -0.084 38.396 38.487 -0.011 0.000 0.974 95 N HN 0.358 nan 8.380 nan 0.000 0.437 96 I N 0.969 121.557 120.570 0.029 0.000 2.264 96 I HA -0.238 3.932 4.170 0.000 0.000 0.248 96 I C 1.871 178.003 176.117 0.024 0.000 1.111 96 I CA 1.019 62.354 61.300 0.058 0.000 1.382 96 I CB -0.009 38.081 38.000 0.150 0.000 1.060 96 I HN 0.079 nan 8.210 nan 0.000 0.418 97 L N 0.208 121.409 121.223 -0.036 0.000 2.162 97 L HA -0.149 4.191 4.340 0.000 0.000 0.205 97 L C 2.566 179.405 176.870 -0.052 0.000 1.086 97 L CA 0.849 55.636 54.840 -0.089 0.000 0.778 97 L CB -0.517 41.394 42.059 -0.246 0.000 0.928 97 L HN 0.183 nan 8.230 nan 0.000 0.446 98 K N 0.962 121.335 120.400 -0.045 0.000 2.026 98 K HA -0.220 4.100 4.320 0.000 0.000 0.208 98 K C 1.819 178.414 176.600 -0.008 0.000 1.048 98 K CA 1.746 58.018 56.287 -0.026 0.000 0.929 98 K CB -0.010 32.476 32.500 -0.023 0.000 0.713 98 K HN 0.293 nan 8.250 nan 0.000 0.439 99 E N 0.406 120.605 120.200 -0.002 0.000 2.150 99 E HA -0.125 4.225 4.350 0.000 0.000 0.193 99 E C 1.125 177.732 176.600 0.012 0.000 0.985 99 E CA 0.728 57.132 56.400 0.007 0.000 0.814 99 E CB 0.133 29.840 29.700 0.012 0.000 0.752 99 E HN 0.190 nan 8.360 nan 0.000 0.466 100 K N -0.170 120.238 120.400 0.013 0.000 2.790 100 K HA -0.013 4.307 4.320 0.000 0.000 0.229 100 K C 0.777 177.387 176.600 0.017 0.000 1.040 100 K CA 0.484 56.784 56.287 0.022 0.000 1.211 100 K CB -0.225 32.296 32.500 0.035 0.000 1.002 100 K HN 0.255 nan 8.250 nan 0.000 0.479 101 G N 1.160 109.967 108.800 0.011 0.000 3.548 101 G HA2 -0.353 3.607 3.960 0.000 0.000 0.224 101 G HA3 -0.353 3.607 3.960 0.000 0.000 0.224 101 G C 0.366 175.271 174.900 0.008 0.000 1.351 101 G CA 0.320 45.426 45.100 0.010 0.000 0.905 101 G HN 0.361 nan 8.290 nan 0.000 0.561 102 I N 1.710 122.284 120.570 0.008 0.000 3.055 102 I HA 0.201 4.371 4.170 0.000 0.000 0.308 102 I C 1.034 177.152 176.117 0.003 0.000 1.224 102 I CA 0.346 61.650 61.300 0.007 0.000 1.443 102 I CB 0.501 38.499 38.000 -0.003 0.000 1.318 102 I HN 0.172 nan 8.210 nan 0.000 0.577 103 V N 6.457 126.392 119.914 0.035 0.000 2.481 103 V HA 0.301 4.421 4.120 0.000 0.000 0.286 103 V C 0.094 176.220 176.094 0.052 0.000 1.042 103 V CA -0.806 61.532 62.300 0.063 0.000 0.928 103 V CB 1.498 33.403 31.823 0.137 0.000 0.986 103 V HN 0.409 nan 8.190 nan 0.000 0.462 104 V N 3.161 123.050 119.914 -0.041 0.000 2.509 104 V HA 0.752 4.872 4.120 0.000 0.000 0.284 104 V C 0.747 176.617 176.094 -0.374 0.000 1.047 104 V CA -0.064 62.131 62.300 -0.176 0.000 0.952 104 V CB 1.272 32.984 31.823 -0.186 0.000 0.988 104 V HN 1.030 nan 8.190 nan 0.000 0.469 105 G N 3.459 111.875 108.800 -0.641 0.000 2.566 105 G HA2 0.672 4.633 3.960 0.000 0.000 0.311 105 G HA3 0.672 4.633 3.960 0.000 0.000 0.311 105 G C -1.416 173.067 174.900 -0.695 0.000 1.322 105 G CA -0.530 43.801 45.100 -1.281 0.000 0.969 105 G HN 0.588 nan 8.290 nan 0.000 0.490 106 I N 0.321 120.530 120.570 -0.602 0.000 2.676 106 I HA 0.577 4.747 4.170 0.000 0.000 0.309 106 I C 0.126 176.015 176.117 -0.380 0.000 0.990 106 I CA -1.372 59.639 61.300 -0.480 0.000 1.168 106 I CB 1.837 39.392 38.000 -0.741 0.000 1.343 106 I HN 0.390 nan 8.210 nan 0.000 0.482 107 K N 6.761 127.004 120.400 -0.262 0.000 2.264 107 K HA 0.334 4.654 4.320 0.000 0.000 0.277 107 K C 0.022 176.497 176.600 -0.208 0.000 1.067 107 K CA -0.395 55.816 56.287 -0.126 0.000 0.900 107 K CB 0.684 33.214 32.500 0.050 0.000 1.124 107 K HN 0.789 nan 8.250 nan 0.000 0.469 108 L N 2.252 123.355 121.223 -0.200 0.000 2.156 108 L HA -0.082 4.259 4.340 0.000 0.000 0.208 108 L C 0.821 177.585 176.870 -0.177 0.000 1.095 108 L CA 0.797 55.517 54.840 -0.201 0.000 0.770 108 L CB -0.610 41.388 42.059 -0.101 0.000 0.914 108 L HN 0.759 nan 8.230 nan 0.000 0.439 129 G N 1.835 110.663 108.800 0.046 0.000 2.232 129 G HA2 -0.319 3.641 3.960 0.000 0.000 0.226 129 G HA3 -0.319 3.641 3.960 0.000 0.000 0.226 129 G C 0.960 175.892 174.900 0.054 0.000 0.996 129 G CA 0.275 45.396 45.100 0.036 0.000 0.626 129 G HN 0.598 nan 8.290 nan 0.000 0.509 130 L N 2.622 123.892 121.223 0.078 0.000 1.932 130 L HA 0.005 4.345 4.340 0.000 0.000 0.217 130 L C 3.120 180.068 176.870 0.130 0.000 1.077 130 L CA 3.665 58.577 54.840 0.120 0.000 0.765 130 L CB -1.174 40.999 42.059 0.189 0.000 0.888 130 L HN 0.908 nan 8.230 nan 0.000 0.433 131 S N -1.340 114.435 115.700 0.126 0.000 2.444 131 S HA -0.260 4.210 4.470 0.000 0.000 0.244 131 S C 1.658 176.308 174.600 0.083 0.000 1.025 131 S CA 1.553 59.818 58.200 0.107 0.000 0.995 131 S CB -0.720 62.533 63.200 0.089 0.000 0.781 131 S HN 0.639 nan 8.310 nan 0.000 0.496 132 E N 1.543 121.783 120.200 0.067 0.000 2.051 132 E HA 0.074 4.424 4.350 0.000 0.000 0.189 132 E C 2.439 179.060 176.600 0.035 0.000 0.979 132 E CA 0.927 57.352 56.400 0.041 0.000 0.803 132 E CB -0.211 29.504 29.700 0.024 0.000 0.761 132 E HN 0.611 nan 8.360 nan 0.000 0.451 133 R N 0.279 120.810 120.500 0.052 0.000 2.083 133 R HA -0.113 4.227 4.340 0.000 0.000 0.237 133 R C 2.409 178.797 176.300 0.146 0.000 1.137 133 R CA 1.424 57.547 56.100 0.037 0.000 0.951 133 R CB -1.081 29.301 30.300 0.137 0.000 0.851 133 R HN 0.208 nan 8.270 nan 0.000 0.434 134 C N 0.913 120.348 119.300 0.225 0.000 2.359 134 C HA -0.217 4.243 4.460 0.000 0.000 0.279 134 C C 3.078 178.167 174.990 0.165 0.000 1.191 134 C CA 1.169 60.331 59.018 0.240 0.000 1.764 134 C CB -1.277 26.566 27.740 0.172 0.000 2.026 134 C HN 0.677 nan 8.230 nan 0.000 0.442 135 A N -0.497 122.382 122.820 0.099 0.000 1.971 135 A HA -0.341 3.979 4.320 0.000 0.000 0.222 135 A C 1.991 179.604 177.584 0.050 0.000 1.182 135 A CA 2.693 54.769 52.037 0.065 0.000 0.649 135 A CB -0.734 18.291 19.000 0.043 0.000 0.818 135 A HN 0.707 nan 8.150 nan 0.000 0.458 136 Q N -1.332 118.480 119.800 0.020 0.000 2.016 136 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 136 Q C 1.731 177.731 176.000 -0.000 0.000 0.978 136 Q CA 1.994 57.774 55.803 -0.039 0.000 0.833 136 Q CB -0.587 28.060 28.738 -0.152 0.000 0.895 136 Q HN 0.707 nan 8.270 nan 0.000 0.427 137 Y N 0.197 120.506 120.300 0.015 0.000 2.465 137 Y HA -0.157 4.393 4.550 0.000 0.000 0.289 137 Y C 2.068 177.953 175.900 -0.025 0.000 1.150 137 Y CA 1.435 59.526 58.100 -0.014 0.000 1.293 137 Y CB -0.179 38.253 38.460 -0.047 0.000 0.977 137 Y HN 0.114 nan 8.280 nan 0.000 0.556 138 K N 0.824 121.311 120.400 0.144 0.000 2.116 138 K HA -0.066 4.254 4.320 0.000 0.000 0.203 138 K C 1.752 178.384 176.600 0.054 0.000 1.052 138 K CA 1.310 57.645 56.287 0.081 0.000 0.952 138 K CB -0.083 32.460 32.500 0.072 0.000 0.729 138 K HN 0.056 nan 8.250 nan 0.000 0.446 139 K N 0.264 120.693 120.400 0.048 0.000 2.147 139 K HA -0.105 4.215 4.320 0.000 0.000 0.205 139 K C 0.870 177.489 176.600 0.032 0.000 1.049 139 K CA 1.563 57.869 56.287 0.032 0.000 0.936 139 K CB -0.020 32.493 32.500 0.023 0.000 0.722 139 K HN 0.213 nan 8.250 nan 0.000 0.446 140 D N -1.212 119.214 120.400 0.044 0.000 2.347 140 D HA 0.019 4.659 4.640 0.000 0.000 0.213 140 D C 0.961 177.259 176.300 -0.004 0.000 0.985 140 D CA 0.906 54.925 54.000 0.032 0.000 0.879 140 D CB 0.721 41.550 40.800 0.049 0.000 0.919 140 D HN 0.394 nan 8.370 nan 0.000 0.526 141 G N -0.659 108.141 108.800 0.001 0.000 2.205 141 G HA2 -0.203 3.757 3.960 0.000 0.000 0.180 141 G HA3 -0.203 3.757 3.960 0.000 0.000 0.180 141 G C 0.068 174.943 174.900 -0.042 0.000 1.004 141 G CA -0.069 45.018 45.100 -0.021 0.000 0.670 141 G HN 0.208 nan 8.290 nan 0.000 0.496 142 V N 1.276 121.168 119.914 -0.038 0.000 2.498 142 V HA 0.498 4.619 4.120 0.000 0.000 0.279 142 V C 0.288 176.356 176.094 -0.044 0.000 1.048 142 V CA -0.109 62.132 62.300 -0.099 0.000 0.967 142 V CB 1.693 33.439 31.823 -0.129 0.000 0.988 142 V HN 0.185 nan 8.190 nan 0.000 0.473 143 D N 3.764 124.144 120.400 -0.033 0.000 2.535 143 D HA 0.283 4.924 4.640 0.000 0.000 0.229 143 D C -0.516 175.907 176.300 0.205 0.000 1.238 143 D CA 0.418 54.466 54.000 0.079 0.000 0.824 143 D CB 0.888 41.750 40.800 0.104 0.000 1.045 143 D HN 0.530 nan 8.370 nan 0.000 0.500 144 F N -1.458 118.481 119.950 -0.018 0.000 2.714 144 F HA 0.550 5.077 4.527 0.000 0.000 0.313 144 F C -0.998 174.791 175.800 -0.018 0.000 1.104 144 F CA -1.183 56.810 58.000 -0.012 0.000 1.005 144 F CB 0.581 39.569 39.000 -0.021 0.000 1.268 144 F HN -0.181 nan 8.300 nan 0.000 0.449 145 G N 1.939 110.847 108.800 0.180 0.000 3.015 145 G HA2 0.686 4.646 3.960 0.000 0.000 0.281 145 G HA3 0.686 4.646 3.960 0.000 0.000 0.281 145 G C -2.266 172.784 174.900 0.251 0.000 1.386 145 G CA -1.200 43.931 45.100 0.053 0.000 0.959 145 G HN 0.922 nan 8.290 nan 0.000 0.522 146 K N -1.295 119.189 120.400 0.139 0.000 2.477 146 K HA 0.574 4.894 4.320 0.000 0.000 0.255 146 K C -2.355 174.267 176.600 0.037 0.000 0.952 146 K CA -0.895 55.489 56.287 0.162 0.000 0.826 146 K CB 2.942 35.521 32.500 0.132 0.000 1.331 146 K HN 0.554 nan 8.250 nan 0.000 0.437 147 W N 5.279 126.394 121.300 -0.309 0.000 3.698 147 W HA 0.294 4.954 4.660 0.000 0.000 0.315 147 W C -1.896 174.446 176.519 -0.295 0.000 1.129 147 W CA -0.703 56.365 57.345 -0.461 0.000 1.299 147 W CB 0.430 29.315 29.460 -0.958 0.000 1.181 147 W HN 0.699 nan 8.180 nan 0.000 0.423 148 R N 4.903 125.630 120.500 0.380 0.000 2.540 148 R HA 0.830 5.170 4.340 0.000 0.000 0.287 148 R C -2.232 174.268 176.300 0.333 0.000 0.980 148 R CA -1.645 54.572 56.100 0.195 0.000 0.966 148 R CB 1.298 31.656 30.300 0.096 0.000 1.106 148 R HN 0.073 nan 8.270 nan 0.000 0.480 160 S N 2.003 117.696 115.700 -0.011 0.000 2.359 160 S HA -0.114 4.356 4.470 0.000 0.000 0.224 160 S C 1.785 176.381 174.600 -0.006 0.000 1.035 160 S CA 1.787 59.981 58.200 -0.009 0.000 1.018 160 S CB -0.549 62.653 63.200 0.002 0.000 0.876 160 S HN 0.670 nan 8.310 nan 0.000 0.448 161 L N 1.962 123.185 121.223 -0.001 0.000 2.005 161 L HA 0.031 4.371 4.340 0.000 0.000 0.207 161 L C 2.397 179.267 176.870 -0.001 0.000 1.072 161 L CA 1.893 56.734 54.840 0.002 0.000 0.744 161 L CB -1.359 40.703 42.059 0.006 0.000 0.895 161 L HN 0.230 nan 8.230 nan 0.000 0.433 162 A N 0.347 123.165 122.820 -0.003 0.000 1.863 162 A HA -0.316 4.004 4.320 0.000 0.000 0.218 162 A C 2.257 179.833 177.584 -0.013 0.000 1.233 162 A CA 2.801 54.835 52.037 -0.005 0.000 0.655 162 A CB -1.354 17.642 19.000 -0.007 0.000 0.839 162 A HN 0.531 nan 8.150 nan 0.000 0.454 163 I N -0.439 120.116 120.570 -0.024 0.000 2.290 163 I HA -0.397 3.773 4.170 0.000 0.000 0.253 163 I C 2.817 178.913 176.117 -0.034 0.000 1.112 163 I CA 2.141 63.419 61.300 -0.037 0.000 1.377 163 I CB -0.468 37.505 38.000 -0.046 0.000 1.060 163 I HN 0.627 nan 8.210 nan 0.000 0.428 164 Q N 0.738 120.527 119.800 -0.019 0.000 2.046 164 Q HA -0.208 4.132 4.340 0.000 0.000 0.200 164 Q C 2.163 178.159 176.000 -0.007 0.000 0.975 164 Q CA 1.311 57.108 55.803 -0.010 0.000 0.836 164 Q CB 0.123 28.862 28.738 0.002 0.000 0.896 164 Q HN 0.439 nan 8.270 nan 0.000 0.428 165 E N 0.578 120.777 120.200 -0.002 0.000 2.077 165 E HA -0.161 4.189 4.350 0.000 0.000 0.193 165 E C 1.740 178.329 176.600 -0.018 0.000 0.989 165 E CA 1.223 57.627 56.400 0.006 0.000 0.800 165 E CB -0.275 29.435 29.700 0.018 0.000 0.746 165 E HN 0.429 nan 8.360 nan 0.000 0.452 166 N N 1.363 120.044 118.700 -0.031 0.000 2.025 166 N HA -0.176 4.564 4.740 0.000 0.000 0.194 166 N C 1.848 177.290 175.510 -0.114 0.000 1.044 166 N CA 1.929 54.942 53.050 -0.062 0.000 0.851 166 N CB -0.492 37.961 38.487 -0.058 0.000 1.036 166 N HN 0.178 nan 8.380 nan 0.000 0.422 167 A N 1.307 124.067 122.820 -0.101 0.000 1.884 167 A HA -0.232 4.088 4.320 0.000 0.000 0.219 167 A C 1.905 179.392 177.584 -0.162 0.000 1.197 167 A CA 1.871 53.829 52.037 -0.133 0.000 0.637 167 A CB -0.742 18.206 19.000 -0.087 0.000 0.827 167 A HN 0.332 nan 8.150 nan 0.000 0.450 168 N N 0.030 118.674 118.700 -0.093 0.000 2.270 168 N HA -0.050 4.690 4.740 0.000 0.000 0.181 168 N C 1.911 177.299 175.510 -0.203 0.000 1.016 168 N CA 1.304 54.303 53.050 -0.085 0.000 0.870 168 N CB -0.448 38.099 38.487 0.100 0.000 0.979 168 N HN 0.521 nan 8.380 nan 0.000 0.431 169 A N 1.728 124.448 122.820 -0.167 0.000 1.855 169 A HA -0.020 4.300 4.320 0.000 0.000 0.215 169 A C 2.281 179.607 177.584 -0.430 0.000 1.191 169 A CA 0.773 52.677 52.037 -0.222 0.000 0.613 169 A CB -0.927 17.985 19.000 -0.147 0.000 0.829 169 A HN 0.173 nan 8.150 nan 0.000 0.442 170 L N -0.830 120.136 121.223 -0.428 0.000 2.351 170 L HA -0.236 4.105 4.340 0.000 0.000 0.220 170 L C 2.639 179.276 176.870 -0.388 0.000 1.127 170 L CA 0.880 55.485 54.840 -0.392 0.000 0.786 170 L CB -0.180 41.688 42.059 -0.318 0.000 0.914 170 L HN 0.502 nan 8.230 nan 0.000 0.443 171 A N -0.838 121.703 122.820 -0.464 0.000 2.085 171 A HA 0.026 4.346 4.320 0.000 0.000 0.208 171 A C 2.246 179.488 177.584 -0.569 0.000 1.191 171 A CA 0.049 51.736 52.037 -0.583 0.000 0.799 171 A CB -0.017 18.500 19.000 -0.805 0.000 0.877 171 A HN 0.245 nan 8.150 nan 0.000 0.473 172 R N -1.037 119.188 120.500 -0.459 0.000 2.061 172 R HA -0.120 4.221 4.340 0.000 0.000 0.230 172 R C 2.200 178.441 176.300 -0.097 0.000 1.140 172 R CA 1.768 57.762 56.100 -0.177 0.000 0.940 172 R CB -0.805 29.480 30.300 -0.024 0.000 0.839 172 R HN 0.654 nan 8.270 nan 0.000 0.429 173 Y N 1.732 121.901 120.300 -0.219 0.000 2.193 173 Y HA -0.236 4.314 4.550 0.000 0.000 0.285 173 Y C 2.130 177.974 175.900 -0.095 0.000 1.166 173 Y CA 0.962 58.993 58.100 -0.115 0.000 1.181 173 Y CB -0.713 37.519 38.460 -0.381 0.000 0.976 173 Y HN 0.067 nan 8.280 nan 0.000 0.520 174 A N 0.719 123.065 122.820 -0.790 0.000 1.859 174 A HA -0.245 4.075 4.320 0.000 0.000 0.217 174 A C 2.453 179.820 177.584 -0.362 0.000 1.198 174 A CA 2.952 54.528 52.037 -0.769 0.000 0.629 174 A CB -1.464 17.204 19.000 -0.553 0.000 0.830 174 A HN 0.669 nan 8.150 nan 0.000 0.446 175 S N -0.142 115.433 115.700 -0.208 0.000 2.481 175 S HA 0.011 4.482 4.470 0.000 0.000 0.231 175 S C 1.682 176.268 174.600 -0.024 0.000 0.996 175 S CA 1.173 59.329 58.200 -0.074 0.000 0.942 175 S CB -0.571 62.626 63.200 -0.005 0.000 0.768 175 S HN 0.502 nan 8.310 nan 0.000 0.520 176 I N 1.193 121.755 120.570 -0.013 0.000 2.353 176 I HA -0.150 4.020 4.170 0.000 0.000 0.248 176 I C 2.246 178.401 176.117 0.063 0.000 1.119 176 I CA 0.614 61.951 61.300 0.062 0.000 1.417 176 I CB -0.553 37.532 38.000 0.141 0.000 1.078 176 I HN 0.383 nan 8.210 nan 0.000 0.421 177 C N 0.287 119.602 119.300 0.024 0.000 2.473 177 C HA -0.148 4.312 4.460 0.000 0.000 0.279 177 C C 2.763 177.772 174.990 0.031 0.000 1.250 177 C CA 0.585 59.631 59.018 0.046 0.000 1.713 177 C CB -1.150 26.592 27.740 0.002 0.000 2.066 177 C HN 0.494 nan 8.230 nan 0.000 0.474 178 Q N 0.200 119.998 119.800 -0.003 0.000 2.297 178 Q HA -0.245 4.095 4.340 0.000 0.000 0.208 178 Q C 2.186 178.200 176.000 0.023 0.000 0.981 178 Q CA 1.284 57.097 55.803 0.017 0.000 0.876 178 Q CB -0.199 28.549 28.738 0.015 0.000 0.921 178 Q HN 0.591 nan 8.270 nan 0.000 0.446 179 Q N 0.482 120.298 119.800 0.027 0.000 2.119 179 Q HA -0.021 4.319 4.340 0.000 0.000 0.201 179 Q C 0.565 176.588 176.000 0.038 0.000 0.972 179 Q CA 1.046 56.868 55.803 0.033 0.000 0.847 179 Q CB 0.285 29.048 28.738 0.042 0.000 0.903 179 Q HN 0.290 nan 8.270 nan 0.000 0.433 180 N N -0.281 118.449 118.700 0.050 0.000 2.451 180 N HA 0.171 4.911 4.740 0.000 0.000 0.264 180 N C -0.209 175.334 175.510 0.056 0.000 1.167 180 N CA 0.623 53.707 53.050 0.057 0.000 0.898 180 N CB 0.649 39.183 38.487 0.077 0.000 1.176 180 N HN 0.303 nan 8.380 nan 0.000 0.507 181 G N 1.095 109.922 108.800 0.045 0.000 2.390 181 G HA2 -0.267 3.693 3.960 0.000 0.000 0.299 181 G HA3 -0.267 3.693 3.960 0.000 0.000 0.299 181 G C -0.072 174.864 174.900 0.061 0.000 1.002 181 G CA 0.504 45.632 45.100 0.046 0.000 0.979 181 G HN 0.335 nan 8.290 nan 0.000 0.513 182 L N -1.332 119.932 121.223 0.069 0.000 2.301 182 L HA 0.650 4.990 4.340 0.000 0.000 0.264 182 L C 0.247 177.174 176.870 0.094 0.000 1.016 182 L CA -1.369 53.527 54.840 0.093 0.000 0.821 182 L CB 2.247 44.364 42.059 0.098 0.000 1.346 182 L HN -0.115 nan 8.230 nan 0.000 0.429 183 V N 2.905 122.908 119.914 0.149 0.000 2.294 183 V HA 0.223 4.343 4.120 0.000 0.000 0.272 183 V C -2.059 174.097 176.094 0.104 0.000 1.027 183 V CA -1.563 60.792 62.300 0.091 0.000 0.823 183 V CB 1.135 32.986 31.823 0.045 0.000 1.030 183 V HN 0.544 nan 8.190 nan 0.000 0.457 184 P HA 0.110 nan 4.420 nan 0.000 0.264 184 P C -0.144 177.138 177.300 -0.030 0.000 1.229 184 P CA 0.309 63.357 63.100 -0.088 0.000 0.780 184 P CB 0.595 32.052 31.700 -0.405 0.000 0.808 185 I N 4.908 125.564 120.570 0.142 0.000 2.243 185 I HA 0.025 4.195 4.170 0.000 0.000 0.297 185 I C 0.562 176.730 176.117 0.085 0.000 1.161 185 I CA -0.716 60.631 61.300 0.078 0.000 1.298 185 I CB 0.557 38.632 38.000 0.124 0.000 1.475 185 I HN 0.050 nan 8.210 nan 0.000 0.561 186 V N 6.347 126.241 119.914 -0.032 0.000 2.452 186 V HA -0.073 4.047 4.120 0.000 0.000 0.286 186 V C 0.694 176.743 176.094 -0.074 0.000 0.995 186 V CA 0.464 62.719 62.300 -0.076 0.000 1.116 186 V CB -0.098 31.590 31.823 -0.225 0.000 0.954 186 V HN 0.656 nan 8.190 nan 0.000 0.473 187 E N 7.063 127.237 120.200 -0.044 0.000 2.129 187 E HA 0.391 4.741 4.350 0.000 0.000 0.268 187 E C -2.378 174.170 176.600 -0.087 0.000 0.900 187 E CA -1.822 54.544 56.400 -0.056 0.000 0.755 187 E CB 1.982 31.678 29.700 -0.007 0.000 1.117 187 E HN 0.480 nan 8.360 nan 0.000 0.410 188 P HA 0.104 nan 4.420 nan 0.000 0.318 188 P C -0.945 176.312 177.300 -0.071 0.000 1.309 188 P CA -0.190 62.848 63.100 -0.104 0.000 0.736 188 P CB 0.579 32.212 31.700 -0.112 0.000 1.440 189 E N -2.109 118.051 120.200 -0.067 0.000 2.446 189 E HA 0.794 5.144 4.350 0.000 0.000 0.267 189 E C -1.476 175.092 176.600 -0.053 0.000 0.955 189 E CA -1.047 55.325 56.400 -0.047 0.000 0.842 189 E CB 1.328 31.005 29.700 -0.038 0.000 1.504 189 E HN 0.033 nan 8.360 nan 0.000 0.438 190 V N -0.311 119.578 119.914 -0.042 0.000 3.097 190 V HA 0.208 4.328 4.120 0.000 0.000 0.263 190 V C -1.516 174.560 176.094 -0.030 0.000 1.857 190 V CA -0.849 61.421 62.300 -0.050 0.000 0.960 190 V CB 1.503 33.293 31.823 -0.055 0.000 1.360 190 V HN 0.679 nan 8.190 nan 0.000 0.456 191 I N 1.945 122.498 120.570 -0.028 0.000 2.509 191 I HA 0.407 4.577 4.170 0.000 0.000 0.293 191 I C -1.602 174.524 176.117 0.015 0.000 1.020 191 I CA -1.790 59.508 61.300 -0.002 0.000 1.088 191 I CB 2.410 40.414 38.000 0.006 0.000 1.267 191 I HN 0.527 nan 8.210 nan 0.000 0.430 192 P HA -0.124 nan 4.420 nan 0.000 0.221 192 P C -0.083 177.254 177.300 0.063 0.000 1.141 192 P CA 1.007 64.129 63.100 0.037 0.000 0.794 192 P CB -0.136 31.581 31.700 0.029 0.000 0.764 198 L N 1.287 122.544 121.223 0.057 0.000 1.970 198 L HA -0.054 4.286 4.340 0.000 0.000 0.212 198 L C 2.373 179.238 176.870 -0.008 0.000 1.071 198 L CA 2.774 57.498 54.840 -0.193 0.000 0.751 198 L CB -1.248 40.502 42.059 -0.514 0.000 0.889 198 L HN 0.738 nan 8.230 nan 0.000 0.432 199 E N -2.081 118.165 120.200 0.076 0.000 2.331 199 E HA -0.319 4.031 4.350 0.000 0.000 0.199 199 E C 1.994 178.698 176.600 0.173 0.000 1.008 199 E CA 1.129 57.594 56.400 0.109 0.000 0.843 199 E CB -0.042 29.725 29.700 0.112 0.000 0.761 199 E HN 0.736 nan 8.360 nan 0.000 0.507 200 H N -0.368 118.750 119.070 0.080 0.000 2.276 200 H HA -0.068 4.488 4.556 0.000 0.000 0.307 200 H C 2.154 177.522 175.328 0.065 0.000 1.061 200 H CA 1.923 58.031 56.048 0.099 0.000 1.336 200 H CB -0.881 28.924 29.762 0.072 0.000 1.396 200 H HN 0.244 nan 8.280 nan 0.000 0.503 201 C N 1.032 120.261 119.300 -0.119 0.000 2.410 201 C HA -0.115 4.345 4.460 0.000 0.000 0.281 201 C C 2.686 177.609 174.990 -0.113 0.000 1.318 201 C CA 1.593 60.502 59.018 -0.182 0.000 1.776 201 C CB -1.177 26.518 27.740 -0.075 0.000 1.942 201 C HN 0.728 nan 8.230 nan 0.000 0.508 202 Q N -0.961 118.820 119.800 -0.031 0.000 1.965 202 Q HA -0.196 4.144 4.340 0.000 0.000 0.200 202 Q C 2.202 178.240 176.000 0.063 0.000 0.981 202 Q CA 1.903 57.719 55.803 0.022 0.000 0.834 202 Q CB -0.704 28.068 28.738 0.056 0.000 0.900 202 Q HN 0.787 nan 8.270 nan 0.000 0.426 203 Y N 1.259 121.535 120.300 -0.038 0.000 2.139 203 Y HA -0.268 4.282 4.550 0.000 0.000 0.282 203 Y C 1.934 177.801 175.900 -0.055 0.000 1.179 203 Y CA 1.571 59.654 58.100 -0.029 0.000 1.161 203 Y CB -0.731 37.725 38.460 -0.006 0.000 0.970 203 Y HN -0.011 nan 8.280 nan 0.000 0.511 204 V N -0.489 119.230 119.914 -0.325 0.000 2.270 204 V HA -0.312 3.808 4.120 0.000 0.000 0.245 204 V C 2.364 178.327 176.094 -0.218 0.000 1.043 204 V CA 2.436 64.490 62.300 -0.411 0.000 1.014 204 V CB -1.418 30.178 31.823 -0.379 0.000 0.645 204 V HN 0.416 nan 8.190 nan 0.000 0.447 205 T N 0.126 114.600 114.554 -0.133 0.000 2.685 205 T HA -0.269 4.082 4.350 0.000 0.000 0.268 205 T C 1.769 176.443 174.700 -0.043 0.000 1.034 205 T CA 2.079 64.133 62.100 -0.076 0.000 1.149 205 T CB -0.345 68.498 68.868 -0.042 0.000 0.860 205 T HN 0.658 nan 8.240 nan 0.000 0.449 206 E N 0.696 120.892 120.200 -0.006 0.000 2.106 206 E HA -0.091 4.259 4.350 0.000 0.000 0.192 206 E C 2.341 178.953 176.600 0.020 0.000 0.984 206 E CA 0.809 57.230 56.400 0.036 0.000 0.806 206 E CB -0.057 29.701 29.700 0.096 0.000 0.750 206 E HN 0.479 nan 8.360 nan 0.000 0.458 207 K N 0.676 121.058 120.400 -0.030 0.000 1.973 207 K HA -0.105 4.215 4.320 0.000 0.000 0.210 207 K C 2.247 178.819 176.600 -0.046 0.000 1.045 207 K CA 1.391 57.651 56.287 -0.045 0.000 0.937 207 K CB -0.312 32.095 32.500 -0.154 0.000 0.721 207 K HN -0.045 nan 8.250 nan 0.000 0.438 208 V N 2.045 121.910 119.914 -0.081 0.000 2.527 208 V HA -0.248 3.872 4.120 0.000 0.000 0.255 208 V C 2.132 178.193 176.094 -0.054 0.000 1.081 208 V CA 1.641 63.896 62.300 -0.075 0.000 1.092 208 V CB -0.569 31.199 31.823 -0.092 0.000 0.673 208 V HN 0.299 nan 8.190 nan 0.000 0.470 209 L N -0.703 120.508 121.223 -0.020 0.000 2.375 209 L HA 0.120 4.460 4.340 0.000 0.000 0.215 209 L C 2.497 179.428 176.870 0.101 0.000 1.108 209 L CA 0.841 55.704 54.840 0.039 0.000 0.830 209 L CB -0.376 41.719 42.059 0.060 0.000 0.959 209 L HN 0.341 nan 8.230 nan 0.000 0.457 210 A N -0.176 122.680 122.820 0.059 0.000 1.935 210 A HA 0.030 4.350 4.320 0.000 0.000 0.214 210 A C 2.487 180.096 177.584 0.042 0.000 1.178 210 A CA 1.125 53.205 52.037 0.073 0.000 0.640 210 A CB -0.396 18.635 19.000 0.052 0.000 0.825 210 A HN 0.319 nan 8.150 nan 0.000 0.447 211 A N -0.126 122.695 122.820 0.002 0.000 1.883 211 A HA -0.071 4.250 4.320 0.000 0.000 0.217 211 A C 2.216 179.767 177.584 -0.054 0.000 1.186 211 A CA 2.061 54.086 52.037 -0.021 0.000 0.624 211 A CB -1.012 17.964 19.000 -0.039 0.000 0.822 211 A HN 0.404 nan 8.150 nan 0.000 0.444 212 V N -1.874 117.973 119.914 -0.111 0.000 2.307 212 V HA -0.248 3.872 4.120 0.000 0.000 0.245 212 V C 2.331 178.225 176.094 -0.334 0.000 1.045 212 V CA 1.898 64.044 62.300 -0.257 0.000 1.024 212 V CB -1.092 30.500 31.823 -0.386 0.000 0.651 212 V HN 0.638 nan 8.190 nan 0.000 0.449 213 Y N 0.333 120.600 120.300 -0.054 0.000 2.516 213 Y HA -0.063 4.487 4.550 0.000 0.000 0.291 213 Y C 2.333 178.224 175.900 -0.016 0.000 1.131 213 Y CA 1.326 59.399 58.100 -0.044 0.000 1.281 213 Y CB -0.229 38.207 38.460 -0.039 0.000 1.013 213 Y HN 0.200 nan 8.280 nan 0.000 0.554 214 K N 0.725 121.171 120.400 0.077 0.000 2.044 214 K HA 0.005 4.325 4.320 0.000 0.000 0.204 214 K C 2.167 178.801 176.600 0.057 0.000 1.049 214 K CA 1.310 57.637 56.287 0.066 0.000 0.945 214 K CB -0.633 31.896 32.500 0.048 0.000 0.724 214 K HN 0.068 nan 8.250 nan 0.000 0.440 215 A N 1.254 124.087 122.820 0.021 0.000 1.859 215 A HA -0.162 4.158 4.320 0.000 0.000 0.217 215 A C 2.241 179.891 177.584 0.110 0.000 1.198 215 A CA 2.083 54.157 52.037 0.061 0.000 0.629 215 A CB -1.111 17.853 19.000 -0.059 0.000 0.830 215 A HN 0.341 nan 8.150 nan 0.000 0.446 216 L N 0.147 121.339 121.223 -0.052 0.000 2.263 216 L HA -0.212 4.128 4.340 0.000 0.000 0.216 216 L C 2.484 179.394 176.870 0.067 0.000 1.111 216 L CA 1.338 56.143 54.840 -0.059 0.000 0.773 216 L CB -0.529 41.437 42.059 -0.155 0.000 0.906 216 L HN 0.562 nan 8.230 nan 0.000 0.439 217 N N -0.247 118.511 118.700 0.096 0.000 2.251 217 N HA -0.150 4.590 4.740 0.000 0.000 0.181 217 N C 1.327 176.916 175.510 0.131 0.000 1.019 217 N CA 1.097 54.216 53.050 0.114 0.000 0.862 217 N CB 0.089 38.635 38.487 0.098 0.000 0.992 217 N HN 0.251 nan 8.380 nan 0.000 0.429 218 D N 0.152 120.621 120.400 0.115 0.000 2.182 218 D HA -0.146 4.494 4.640 0.000 0.000 0.201 218 D C 1.014 177.311 176.300 -0.005 0.000 0.986 218 D CA 1.070 55.089 54.000 0.032 0.000 0.847 218 D CB -0.421 40.363 40.800 -0.026 0.000 0.942 218 D HN 0.562 nan 8.370 nan 0.000 0.467 219 H N -0.995 118.097 119.070 0.038 0.000 2.526 219 H HA 0.013 4.569 4.556 0.000 0.000 0.274 219 H C -0.044 175.361 175.328 0.128 0.000 0.999 219 H CA -0.013 56.064 56.048 0.049 0.000 1.157 219 H CB 0.062 29.825 29.762 0.001 0.000 1.407 219 H HN 0.203 nan 8.280 nan 0.000 0.568 220 H N 0.252 119.382 119.070 0.100 0.000 2.672 220 H HA -0.150 4.406 4.556 0.000 0.000 0.325 220 H C -1.081 174.296 175.328 0.082 0.000 1.158 220 H CA -0.014 56.079 56.048 0.075 0.000 1.134 220 H CB -1.941 27.852 29.762 0.053 0.000 1.553 220 H HN 0.025 nan 8.280 nan 0.000 0.419 221 V N 3.255 123.172 119.914 0.005 0.000 2.406 221 V HA 0.009 4.129 4.120 0.000 0.000 0.272 221 V C 0.589 176.653 176.094 -0.049 0.000 1.043 221 V CA -0.364 61.914 62.300 -0.038 0.000 0.915 221 V CB 0.510 32.293 31.823 -0.067 0.000 0.988 221 V HN 0.521 nan 8.190 nan 0.000 0.466 222 Y N 5.739 125.935 120.300 -0.174 0.000 2.643 222 Y HA 0.079 4.629 4.550 0.000 0.000 0.353 222 Y C 1.157 177.007 175.900 -0.084 0.000 1.257 222 Y CA -0.347 57.664 58.100 -0.148 0.000 1.779 222 Y CB -0.411 37.978 38.460 -0.119 0.000 1.495 222 Y HN 0.660 nan 8.280 nan 0.000 0.466 223 L N 2.747 123.833 121.223 -0.228 0.000 2.137 223 L HA -0.286 4.054 4.340 0.000 0.000 0.213 223 L C 1.725 178.387 176.870 -0.347 0.000 1.085 223 L CA 1.674 56.395 54.840 -0.198 0.000 0.760 223 L CB -0.227 41.780 42.059 -0.086 0.000 0.893 223 L HN 0.467 nan 8.230 nan 0.000 0.434 224 E N -0.281 119.473 120.200 -0.744 0.000 2.478 224 E HA -0.053 4.298 4.350 0.000 0.000 0.198 224 E C 1.403 177.693 176.600 -0.517 0.000 1.046 224 E CA 0.779 56.751 56.400 -0.714 0.000 0.870 224 E CB -0.021 29.109 29.700 -0.950 0.000 0.818 224 E HN 0.397 nan 8.360 nan 0.000 0.527 225 G N 0.046 108.590 108.800 -0.428 0.000 4.757 225 G HA2 0.231 4.191 3.960 0.000 0.000 0.303 225 G HA3 0.231 4.191 3.960 0.000 0.000 0.303 225 G C -0.206 174.645 174.900 -0.081 0.000 1.318 225 G CA -0.304 44.750 45.100 -0.077 0.000 1.020 225 G HN -0.019 nan 8.290 nan 0.000 0.589 226 T N -0.090 114.390 114.554 -0.123 0.000 2.831 226 T HA 0.766 5.116 4.350 0.000 0.000 0.287 226 T C -1.054 173.579 174.700 -0.112 0.000 1.070 226 T CA -0.479 61.557 62.100 -0.107 0.000 1.010 226 T CB 2.024 70.840 68.868 -0.086 0.000 1.264 226 T HN 0.030 nan 8.240 nan 0.000 0.532 227 L N 1.209 122.366 121.223 -0.110 0.000 2.612 227 L HA 0.557 4.897 4.340 0.000 0.000 0.256 227 L C -1.888 174.915 176.870 -0.112 0.000 0.949 227 L CA -0.929 53.831 54.840 -0.134 0.000 0.867 227 L CB 2.430 44.370 42.059 -0.199 0.000 1.417 227 L HN 0.427 nan 8.230 nan 0.000 0.414 228 L N 2.701 123.842 121.223 -0.137 0.000 2.341 228 L HA 0.470 4.810 4.340 0.000 0.000 0.278 228 L C -0.382 176.368 176.870 -0.200 0.000 1.005 228 L CA -0.044 54.712 54.840 -0.140 0.000 0.818 228 L CB 1.470 43.451 42.059 -0.129 0.000 1.259 228 L HN 0.528 nan 8.230 nan 0.000 0.418 229 K N 7.003 127.308 120.400 -0.160 0.000 2.526 229 K HA 0.433 4.754 4.320 0.000 0.000 0.214 229 K C -2.524 173.968 176.600 -0.179 0.000 1.088 229 K CA -1.752 54.447 56.287 -0.147 0.000 1.058 229 K CB 0.504 32.973 32.500 -0.052 0.000 1.653 229 K HN 0.431 nan 8.250 nan 0.000 0.521 230 P HA 0.034 nan 4.420 nan 0.000 0.274 230 P C -0.955 176.225 177.300 -0.199 0.000 1.256 230 P CA -0.282 62.625 63.100 -0.320 0.000 0.795 230 P CB 0.769 32.151 31.700 -0.530 0.000 1.038 231 N N 0.076 118.722 118.700 -0.090 0.000 2.476 231 N HA 0.450 5.190 4.740 0.000 0.000 0.287 231 N C -0.217 175.363 175.510 0.116 0.000 1.262 231 N CA -0.756 52.310 53.050 0.026 0.000 0.980 231 N CB 0.389 38.881 38.487 0.008 0.000 1.163 231 N HN 0.289 nan 8.380 nan 0.000 0.592 232 M N 0.610 120.315 119.600 0.174 0.000 2.294 232 M HA 0.280 4.760 4.480 0.000 0.000 0.335 232 M C -1.084 175.271 176.300 0.091 0.000 1.079 232 M CA -1.117 54.319 55.300 0.228 0.000 0.982 232 M CB 2.144 34.861 32.600 0.195 0.000 1.651 232 M HN 0.309 nan 8.290 nan 0.000 0.437 233 V N 3.620 123.580 119.914 0.075 0.000 2.409 233 V HA 0.136 4.256 4.120 0.000 0.000 0.270 233 V C 0.588 176.647 176.094 -0.059 0.000 1.019 233 V CA 0.211 62.511 62.300 -0.000 0.000 1.066 233 V CB -0.631 31.195 31.823 0.005 0.000 1.021 233 V HN 0.991 nan 8.190 nan 0.000 0.476 242 K N 2.465 122.634 120.400 -0.386 0.000 2.130 242 K HA 0.479 4.800 4.320 0.000 0.000 0.268 242 K C -0.736 175.563 176.600 -0.502 0.000 0.983 242 K CA -0.632 55.489 56.287 -0.277 0.000 0.893 242 K CB 1.062 33.472 32.500 -0.150 0.000 1.066 242 K HN 0.366 nan 8.250 nan 0.000 0.450 243 Y N -0.036 120.274 120.300 0.016 0.000 2.406 243 Y HA 0.175 4.725 4.550 0.000 0.000 0.340 243 Y C 0.408 176.316 175.900 0.014 0.000 0.975 243 Y CA -0.839 57.272 58.100 0.018 0.000 1.056 243 Y CB 2.392 40.867 38.460 0.025 0.000 1.210 243 Y HN 0.489 nan 8.280 nan 0.000 0.448 244 T N 3.802 118.456 114.554 0.167 0.000 2.889 244 T HA 0.218 4.568 4.350 0.000 0.000 0.291 244 T C -1.840 172.917 174.700 0.095 0.000 0.995 244 T CA -2.197 59.962 62.100 0.097 0.000 1.092 244 T CB 1.023 69.928 68.868 0.061 0.000 0.954 244 T HN 0.382 nan 8.240 nan 0.000 0.506 245 P HA -0.129 nan 4.420 nan 0.000 0.218 245 P C 1.044 178.366 177.300 0.036 0.000 1.147 245 P CA 0.982 64.107 63.100 0.042 0.000 0.827 245 P CB 0.236 31.958 31.700 0.037 0.000 0.778 246 E N -0.469 119.759 120.200 0.047 0.000 2.017 246 E HA -0.204 4.146 4.350 0.000 0.000 0.193 246 E C 2.117 178.747 176.600 0.049 0.000 0.997 246 E CA 1.485 57.910 56.400 0.042 0.000 0.804 246 E CB -0.873 28.853 29.700 0.043 0.000 0.757 246 E HN 0.405 nan 8.360 nan 0.000 0.448 247 Q N -0.128 119.721 119.800 0.082 0.000 1.990 247 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 247 Q C 2.308 178.335 176.000 0.046 0.000 0.980 247 Q CA 1.419 57.282 55.803 0.100 0.000 0.832 247 Q CB -0.428 28.443 28.738 0.222 0.000 0.897 247 Q HN 0.083 nan 8.270 nan 0.000 0.427 248 V N 1.206 121.144 119.914 0.041 0.000 2.527 248 V HA -0.336 3.784 4.120 0.000 0.000 0.255 248 V C 2.110 178.197 176.094 -0.011 0.000 1.081 248 V CA 1.937 64.225 62.300 -0.021 0.000 1.092 248 V CB -0.818 31.011 31.823 0.009 0.000 0.673 248 V HN 0.478 nan 8.190 nan 0.000 0.470 249 A N -1.406 121.413 122.820 -0.002 0.000 1.903 249 A HA -0.089 4.231 4.320 0.000 0.000 0.213 249 A C 2.025 179.616 177.584 0.013 0.000 1.185 249 A CA 1.629 53.656 52.037 -0.016 0.000 0.628 249 A CB -0.383 18.602 19.000 -0.026 0.000 0.830 249 A HN 0.455 nan 8.150 nan 0.000 0.446 250 M N 0.637 120.249 119.600 0.021 0.000 2.066 250 M HA 0.009 4.489 4.480 0.000 0.000 0.259 250 M C 2.200 178.527 176.300 0.045 0.000 1.074 250 M CA 2.096 57.413 55.300 0.030 0.000 1.114 250 M CB -0.853 31.767 32.600 0.033 0.000 1.306 250 M HN 0.354 nan 8.290 nan 0.000 0.411 251 A N -0.892 121.949 122.820 0.035 0.000 1.954 251 A HA -0.275 4.045 4.320 0.000 0.000 0.222 251 A C 2.228 179.849 177.584 0.062 0.000 1.199 251 A CA 2.787 54.845 52.037 0.034 0.000 0.657 251 A CB -1.715 17.272 19.000 -0.023 0.000 0.823 251 A HN 0.678 nan 8.150 nan 0.000 0.463 252 T N -0.659 113.935 114.554 0.067 0.000 2.639 252 T HA -0.088 4.262 4.350 0.000 0.000 0.261 252 T C 1.917 176.715 174.700 0.164 0.000 1.053 252 T CA 1.638 63.812 62.100 0.123 0.000 1.158 252 T CB -0.584 68.379 68.868 0.158 0.000 0.863 252 T HN 0.181 nan 8.240 nan 0.000 0.413 253 V N 1.664 121.668 119.914 0.151 0.000 2.392 253 V HA -0.214 3.906 4.120 0.000 0.000 0.249 253 V C 2.691 178.912 176.094 0.213 0.000 1.059 253 V CA 1.931 64.344 62.300 0.189 0.000 1.051 253 V CB -1.342 30.552 31.823 0.117 0.000 0.658 253 V HN 0.540 nan 8.190 nan 0.000 0.455 254 T N 0.622 115.274 114.554 0.163 0.000 2.529 254 T HA -0.277 4.073 4.350 0.000 0.000 0.261 254 T C 2.107 177.060 174.700 0.421 0.000 1.110 254 T CA 2.263 64.535 62.100 0.288 0.000 1.192 254 T CB -0.651 68.329 68.868 0.186 0.000 0.864 254 T HN 0.601 nan 8.240 nan 0.000 0.407 255 A N 0.976 123.930 122.820 0.223 0.000 1.940 255 A HA -0.141 4.179 4.320 0.000 0.000 0.221 255 A C 2.376 180.054 177.584 0.157 0.000 1.190 255 A CA 1.713 53.843 52.037 0.155 0.000 0.647 255 A CB -1.074 17.987 19.000 0.100 0.000 0.821 255 A HN 0.540 nan 8.150 nan 0.000 0.457 256 L N -0.723 120.612 121.223 0.187 0.000 2.056 256 L HA -0.163 4.177 4.340 0.000 0.000 0.207 256 L C 2.511 179.587 176.870 0.344 0.000 1.078 256 L CA 1.547 56.462 54.840 0.124 0.000 0.749 256 L CB -0.659 41.402 42.059 0.004 0.000 0.901 256 L HN 0.811 nan 8.230 nan 0.000 0.433 257 H N -0.606 118.659 119.070 0.325 0.000 2.533 257 H HA 0.086 4.642 4.556 0.000 0.000 0.271 257 H C 1.623 177.044 175.328 0.155 0.000 1.000 257 H CA -0.008 56.235 56.048 0.325 0.000 1.149 257 H CB 0.044 29.933 29.762 0.211 0.000 1.375 257 H HN 0.268 nan 8.280 nan 0.000 0.582 258 R N 0.308 120.768 120.500 -0.067 0.000 2.128 258 R HA 0.035 4.375 4.340 0.000 0.000 0.211 258 R C 1.785 178.060 176.300 -0.042 0.000 1.067 258 R CA 1.487 57.492 56.100 -0.158 0.000 1.010 258 R CB -0.057 30.209 30.300 -0.057 0.000 0.922 258 R HN 0.546 nan 8.270 nan 0.000 0.457 259 T N -1.959 112.605 114.554 0.017 0.000 3.085 259 T HA 0.160 4.510 4.350 0.000 0.000 0.241 259 T C 0.963 175.632 174.700 -0.052 0.000 0.988 259 T CA -0.152 61.959 62.100 0.018 0.000 1.117 259 T CB -0.242 68.655 68.868 0.050 0.000 0.978 259 T HN -0.157 nan 8.240 nan 0.000 0.454 260 V N 4.847 124.695 119.914 -0.110 0.000 2.405 260 V HA 0.314 4.434 4.120 0.000 0.000 0.264 260 V C -2.294 173.756 176.094 -0.073 0.000 1.048 260 V CA -1.866 60.176 62.300 -0.430 0.000 0.966 260 V CB 0.290 31.773 31.823 -0.567 0.000 1.015 260 V HN 0.293 nan 8.190 nan 0.000 0.477 261 P HA -0.031 nan 4.420 nan 0.000 0.267 261 P C 0.586 177.962 177.300 0.127 0.000 1.195 261 P CA 0.294 63.364 63.100 -0.050 0.000 0.773 261 P CB 0.625 32.247 31.700 -0.130 0.000 0.837 262 A N 2.435 125.248 122.820 -0.011 0.000 2.235 262 A HA 0.116 4.436 4.320 0.000 0.000 0.208 262 A C 1.814 179.373 177.584 -0.043 0.000 1.172 262 A CA 1.360 53.318 52.037 -0.132 0.000 0.786 262 A CB -1.060 17.818 19.000 -0.204 0.000 0.804 262 A HN 0.543 nan 8.150 nan 0.000 0.479 263 A N -0.630 122.181 122.820 -0.015 0.000 2.030 263 A HA 0.338 4.658 4.320 0.000 0.000 0.215 263 A C 0.922 178.481 177.584 -0.042 0.000 1.164 263 A CA 0.261 52.267 52.037 -0.050 0.000 0.697 263 A CB -0.265 18.686 19.000 -0.081 0.000 0.827 263 A HN 0.241 nan 8.150 nan 0.000 0.457 264 V N 2.803 122.726 119.914 0.015 0.000 2.458 264 V HA 0.030 4.150 4.120 0.000 0.000 0.287 264 V C -1.010 175.126 176.094 0.070 0.000 1.009 264 V CA -0.293 62.007 62.300 -0.001 0.000 1.091 264 V CB 0.809 32.590 31.823 -0.070 0.000 0.960 264 V HN 0.414 nan 8.190 nan 0.000 0.476 265 P HA 0.079 nan 4.420 nan 0.000 0.233 265 P C 0.564 177.891 177.300 0.046 0.000 1.167 265 P CA 0.920 64.031 63.100 0.019 0.000 0.770 265 P CB 0.525 32.202 31.700 -0.038 0.000 0.837 266 G N -0.193 108.605 108.800 -0.004 0.000 2.752 266 G HA2 0.487 4.448 3.960 0.000 0.000 0.298 266 G HA3 0.487 4.448 3.960 0.000 0.000 0.298 266 G C -1.608 173.206 174.900 -0.143 0.000 1.434 266 G CA -0.550 44.531 45.100 -0.032 0.000 1.004 266 G HN -0.044 nan 8.290 nan 0.000 0.560 267 I N 1.248 121.716 120.570 -0.170 0.000 2.330 267 I HA 0.243 4.413 4.170 0.000 0.000 0.286 267 I C -0.184 175.851 176.117 -0.136 0.000 1.025 267 I CA -0.586 60.537 61.300 -0.296 0.000 1.197 267 I CB 1.545 39.230 38.000 -0.524 0.000 1.358 267 I HN 0.332 nan 8.210 nan 0.000 0.467 268 C N 6.826 126.029 119.300 -0.162 0.000 2.116 268 C HA 0.352 4.813 4.460 0.000 0.000 0.367 268 C C 0.438 175.431 174.990 0.007 0.000 1.039 268 C CA -0.817 58.158 59.018 -0.071 0.000 1.465 268 C CB -1.799 25.831 27.740 -0.182 0.000 1.783 268 C HN 0.436 nan 8.230 nan 0.000 0.470 269 F N 3.015 122.955 119.950 -0.017 0.000 2.635 269 F HA 0.146 4.673 4.527 0.000 0.000 0.379 269 F C 0.748 176.688 175.800 0.233 0.000 1.094 269 F CA -0.112 57.941 58.000 0.087 0.000 1.300 269 F CB 0.150 39.229 39.000 0.132 0.000 1.035 269 F HN 0.449 nan 8.300 nan 0.000 0.581 270 L N 0.969 122.388 121.223 0.326 0.000 2.312 270 L HA 0.519 4.859 4.340 0.000 0.000 0.281 270 L C 0.728 177.753 176.870 0.258 0.000 1.070 270 L CA -0.228 54.796 54.840 0.307 0.000 0.805 270 L CB 1.317 43.466 42.059 0.149 0.000 1.174 270 L HN 0.555 nan 8.230 nan 0.000 0.434 271 S N 0.717 116.477 115.700 0.099 0.000 2.575 271 S HA 0.212 4.682 4.470 0.000 0.000 0.215 271 S C 1.050 175.593 174.600 -0.095 0.000 0.966 271 S CA -0.069 58.018 58.200 -0.189 0.000 0.911 271 S CB -1.018 61.703 63.200 -0.797 0.000 0.780 271 S HN 1.176 nan 8.310 nan 0.000 0.514 272 G N 0.853 109.645 108.800 -0.013 0.000 2.721 272 G HA2 0.287 4.248 3.960 0.000 0.000 0.291 272 G HA3 0.287 4.248 3.960 0.000 0.000 0.291 272 G C 1.155 176.044 174.900 -0.018 0.000 0.451 272 G CA 0.077 45.173 45.100 -0.007 0.000 1.150 272 G HN 1.473 nan 8.290 nan 0.000 0.217 273 G N 2.441 111.225 108.800 -0.027 0.000 2.317 273 G HA2 -0.288 3.672 3.960 0.000 0.000 0.227 273 G HA3 -0.288 3.672 3.960 0.000 0.000 0.227 273 G C 0.756 175.637 174.900 -0.032 0.000 1.042 273 G CA 0.432 45.520 45.100 -0.021 0.000 0.623 273 G HN 0.854 nan 8.290 nan 0.000 0.509 274 M N 2.319 121.885 119.600 -0.057 0.000 2.240 274 M HA 0.447 4.927 4.480 0.000 0.000 0.333 274 M C 1.375 177.626 176.300 -0.083 0.000 1.110 274 M CA 0.421 55.681 55.300 -0.068 0.000 1.173 274 M CB 0.967 33.509 32.600 -0.097 0.000 1.458 274 M HN 0.607 nan 8.290 nan 0.000 0.458 275 S N 0.955 116.621 115.700 -0.056 0.000 2.600 275 S HA 0.108 4.578 4.470 0.000 0.000 0.265 275 S C 0.677 175.230 174.600 -0.078 0.000 1.325 275 S CA -0.606 57.567 58.200 -0.045 0.000 1.002 275 S CB 0.742 63.934 63.200 -0.013 0.000 0.921 275 S HN 0.757 nan 8.310 nan 0.000 0.554 276 E N 0.373 120.537 120.200 -0.060 0.000 2.160 276 E HA -0.217 4.134 4.350 0.000 0.000 0.195 276 E C 1.743 178.293 176.600 -0.084 0.000 0.991 276 E CA 1.451 57.807 56.400 -0.073 0.000 0.810 276 E CB -0.145 29.542 29.700 -0.021 0.000 0.742 276 E HN 0.792 nan 8.360 nan 0.000 0.466 277 E N 1.294 121.467 120.200 -0.045 0.000 2.028 277 E HA -0.171 4.179 4.350 0.000 0.000 0.191 277 E C 1.598 178.178 176.600 -0.035 0.000 0.988 277 E CA 1.352 57.738 56.400 -0.023 0.000 0.799 277 E CB -0.060 29.669 29.700 0.048 0.000 0.755 277 E HN 0.178 nan 8.360 nan 0.000 0.447 278 D N -0.230 120.155 120.400 -0.026 0.000 2.144 278 D HA -0.123 4.518 4.640 0.000 0.000 0.200 278 D C 1.719 177.977 176.300 -0.070 0.000 0.978 278 D CA 1.256 55.240 54.000 -0.026 0.000 0.833 278 D CB -0.131 40.661 40.800 -0.014 0.000 0.961 278 D HN 0.293 nan 8.370 nan 0.000 0.470 279 A N 0.692 123.434 122.820 -0.130 0.000 1.978 279 A HA -0.156 4.165 4.320 0.000 0.000 0.220 279 A C 2.341 179.900 177.584 -0.042 0.000 1.170 279 A CA 1.793 53.725 52.037 -0.175 0.000 0.636 279 A CB -0.604 18.060 19.000 -0.560 0.000 0.810 279 A HN 0.182 nan 8.150 nan 0.000 0.448 280 T N 0.205 114.676 114.554 -0.139 0.000 2.852 280 T HA 0.044 4.394 4.350 0.000 0.000 0.256 280 T C 1.820 176.338 174.700 -0.303 0.000 1.038 280 T CA 1.168 63.081 62.100 -0.312 0.000 1.141 280 T CB -0.346 68.156 68.868 -0.610 0.000 0.869 280 T HN 0.369 nan 8.240 nan 0.000 0.439 281 L N 1.295 122.424 121.223 -0.158 0.000 2.042 281 L HA -0.133 4.207 4.340 0.000 0.000 0.210 281 L C 2.378 179.233 176.870 -0.025 0.000 1.076 281 L CA 1.163 55.998 54.840 -0.008 0.000 0.749 281 L CB -0.739 41.364 42.059 0.074 0.000 0.893 281 L HN 0.197 nan 8.230 nan 0.000 0.432 282 N N -0.157 118.513 118.700 -0.049 0.000 2.216 282 N HA -0.119 4.621 4.740 0.000 0.000 0.183 282 N C 1.618 177.047 175.510 -0.134 0.000 1.017 282 N CA 0.713 53.721 53.050 -0.069 0.000 0.861 282 N CB -0.249 38.203 38.487 -0.058 0.000 0.986 282 N HN 0.121 nan 8.380 nan 0.000 0.428 283 L N 0.629 121.779 121.223 -0.120 0.000 2.217 283 L HA 0.090 4.430 4.340 0.000 0.000 0.211 283 L C 1.557 178.353 176.870 -0.124 0.000 1.107 283 L CA 1.396 56.140 54.840 -0.160 0.000 0.783 283 L CB -0.937 41.088 42.059 -0.058 0.000 0.919 283 L HN 0.089 nan 8.230 nan 0.000 0.442 284 N N -0.461 118.185 118.700 -0.092 0.000 2.083 284 N HA -0.105 4.635 4.740 0.000 0.000 0.190 284 N C 1.926 177.427 175.510 -0.015 0.000 1.047 284 N CA 1.606 54.642 53.050 -0.023 0.000 0.845 284 N CB -0.255 38.266 38.487 0.055 0.000 1.025 284 N HN 0.383 nan 8.380 nan 0.000 0.428 285 A N 1.218 124.032 122.820 -0.011 0.000 1.873 285 A HA -0.261 4.059 4.320 0.000 0.000 0.219 285 A C 2.235 179.799 177.584 -0.033 0.000 1.269 285 A CA 2.114 54.146 52.037 -0.009 0.000 0.671 285 A CB -1.471 17.524 19.000 -0.007 0.000 0.842 285 A HN 0.463 nan 8.150 nan 0.000 0.460 286 I N -0.547 119.971 120.570 -0.087 0.000 2.381 286 I HA -0.315 3.855 4.170 0.000 0.000 0.255 286 I C 2.147 178.236 176.117 -0.048 0.000 1.140 286 I CA 1.880 63.115 61.300 -0.107 0.000 1.404 286 I CB -0.465 37.351 38.000 -0.306 0.000 1.075 286 I HN 0.490 nan 8.210 nan 0.000 0.433 287 N N -0.160 118.516 118.700 -0.040 0.000 2.463 287 N HA 0.054 4.794 4.740 0.000 0.000 0.181 287 N C 1.487 177.007 175.510 0.017 0.000 1.078 287 N CA 0.265 53.319 53.050 0.007 0.000 0.902 287 N CB 0.302 38.794 38.487 0.008 0.000 0.970 287 N HN 0.275 nan 8.380 nan 0.000 0.451 288 L N -0.566 120.662 121.223 0.009 0.000 2.638 288 L HA 0.238 4.578 4.340 0.000 0.000 0.232 288 L C 0.431 177.304 176.870 0.005 0.000 1.099 288 L CA -0.452 54.395 54.840 0.011 0.000 0.883 288 L CB 0.318 42.387 42.059 0.016 0.000 1.136 288 L HN 0.181 nan 8.230 nan 0.000 0.492 289 C N 4.267 123.568 119.300 0.002 0.000 2.517 289 C HA 0.047 4.507 4.460 0.000 0.000 0.403 289 C C -0.983 173.997 174.990 -0.016 0.000 1.467 289 C CA -1.168 57.848 59.018 -0.004 0.000 1.542 289 C CB -0.150 27.589 27.740 -0.001 0.000 2.482 289 C HN 0.177 nan 8.230 nan 0.000 0.610 290 P HA 0.108 nan 4.420 nan 0.000 0.237 290 P C -0.298 176.969 177.300 -0.056 0.000 1.701 290 P CA 0.484 63.566 63.100 -0.030 0.000 0.955 290 P CB -0.280 31.409 31.700 -0.018 0.000 1.937 291 L N 1.560 122.733 121.223 -0.083 0.000 2.250 291 L HA 0.673 5.013 4.340 0.000 0.000 0.252 291 L C -2.408 174.370 176.870 -0.153 0.000 1.054 291 L CA -2.630 52.111 54.840 -0.165 0.000 0.856 291 L CB 1.556 43.442 42.059 -0.287 0.000 1.443 291 L HN -0.112 nan 8.230 nan 0.000 0.427 292 P HA 0.437 nan 4.420 nan 0.000 0.282 292 P C -1.475 175.680 177.300 -0.243 0.000 1.249 292 P CA -0.367 62.634 63.100 -0.164 0.000 0.806 292 P CB 0.585 32.233 31.700 -0.086 0.000 0.984 293 K N 2.380 122.578 120.400 -0.338 0.000 2.984 293 K HA 0.177 4.497 4.320 0.000 0.000 0.211 293 K C -2.011 174.189 176.600 -0.667 0.000 1.174 293 K CA -0.898 55.059 56.287 -0.549 0.000 0.978 293 K CB 1.345 33.836 32.500 -0.014 0.000 1.212 293 K HN 0.313 nan 8.250 nan 0.000 0.589 294 P HA -0.143 nan 4.420 nan 0.000 0.228 294 P C -0.638 176.387 177.300 -0.459 0.000 1.151 294 P CA 0.765 63.439 63.100 -0.710 0.000 0.770 294 P CB 0.128 31.367 31.700 -0.767 0.000 0.786 295 W N -0.240 121.045 121.300 -0.025 0.000 2.819 295 W HA 0.464 5.124 4.660 0.000 0.000 0.337 295 W C -0.298 176.218 176.519 -0.005 0.000 1.077 295 W CA -1.600 55.727 57.345 -0.030 0.000 1.226 295 W CB 0.756 30.183 29.460 -0.056 0.000 1.419 295 W HN -0.413 nan 8.180 nan 0.000 0.502 296 K N 3.058 123.631 120.400 0.288 0.000 2.530 296 K HA 0.031 4.351 4.320 0.000 0.000 0.280 296 K C -0.365 176.353 176.600 0.197 0.000 1.004 296 K CA 0.292 56.687 56.287 0.179 0.000 1.071 296 K CB 0.667 33.214 32.500 0.079 0.000 0.876 296 K HN 0.498 nan 8.250 nan 0.000 0.487 297 L N 2.477 123.822 121.223 0.203 0.000 2.313 297 L HA 0.165 4.505 4.340 0.000 0.000 0.273 297 L C 0.694 177.667 176.870 0.172 0.000 1.028 297 L CA -0.296 54.693 54.840 0.248 0.000 0.871 297 L CB 1.328 43.540 42.059 0.256 0.000 1.242 297 L HN 0.575 nan 8.230 nan 0.000 0.434 298 S N 2.350 118.146 115.700 0.160 0.000 2.618 298 S HA 0.751 5.221 4.470 0.000 0.000 0.284 298 S C -0.765 173.907 174.600 0.120 0.000 1.102 298 S CA -0.419 57.834 58.200 0.088 0.000 0.984 298 S CB 0.980 64.097 63.200 -0.138 0.000 1.280 298 S HN 0.307 nan 8.310 nan 0.000 0.525 299 F N -0.270 119.520 119.950 -0.266 0.000 2.565 299 F HA 0.789 5.316 4.527 0.000 0.000 0.313 299 F C -0.301 175.255 175.800 -0.407 0.000 1.091 299 F CA -0.901 56.705 58.000 -0.657 0.000 0.915 299 F CB 1.640 39.665 39.000 -1.625 0.000 1.208 299 F HN 0.280 nan 8.300 nan 0.000 0.453 300 S N 3.047 118.650 115.700 -0.162 0.000 2.128 300 S HA 0.417 4.887 4.470 0.000 0.000 0.157 300 S C -1.208 173.585 174.600 0.321 0.000 1.650 300 S CA -0.329 57.860 58.200 -0.018 0.000 1.269 300 S CB -0.480 62.716 63.200 -0.006 0.000 1.227 300 S HN 0.643 nan 8.310 nan 0.000 0.405 301 Y N 0.307 120.761 120.300 0.256 0.000 2.307 301 Y HA 0.538 5.088 4.550 0.000 0.000 0.324 301 Y C 1.464 177.481 175.900 0.195 0.000 1.238 301 Y CA -0.670 57.574 58.100 0.240 0.000 1.280 301 Y CB 1.393 40.031 38.460 0.296 0.000 1.248 301 Y HN 0.541 nan 8.280 nan 0.000 0.508 302 G N 1.279 110.251 108.800 0.287 0.000 2.474 302 G HA2 0.033 3.993 3.960 0.000 0.000 0.182 302 G HA3 0.033 3.993 3.960 0.000 0.000 0.182 302 G C 0.875 175.857 174.900 0.136 0.000 1.702 302 G CA -0.369 44.843 45.100 0.186 0.000 0.708 302 G HN 0.465 nan 8.290 nan 0.000 0.753 303 R N 1.387 121.931 120.500 0.073 0.000 2.140 303 R HA -0.067 4.273 4.340 0.000 0.000 0.250 303 R C 2.649 178.965 176.300 0.027 0.000 1.150 303 R CA 1.964 58.085 56.100 0.036 0.000 0.966 303 R CB -1.011 29.289 30.300 -0.000 0.000 0.869 303 R HN 0.380 nan 8.270 nan 0.000 0.445 304 A N -0.363 122.442 122.820 -0.025 0.000 2.067 304 A HA -0.038 4.282 4.320 0.000 0.000 0.219 304 A C 2.030 179.668 177.584 0.091 0.000 1.158 304 A CA 1.143 53.136 52.037 -0.074 0.000 0.661 304 A CB -0.243 18.490 19.000 -0.445 0.000 0.801 304 A HN 0.256 nan 8.150 nan 0.000 0.452 305 L N -2.193 119.158 121.223 0.213 0.000 2.388 305 L HA 0.024 4.364 4.340 0.000 0.000 0.209 305 L C 2.520 179.570 176.870 0.300 0.000 1.061 305 L CA 0.534 55.558 54.840 0.306 0.000 0.834 305 L CB -0.073 42.258 42.059 0.454 0.000 1.029 305 L HN 0.350 nan 8.230 nan 0.000 0.473 306 Q N -0.395 119.528 119.800 0.205 0.000 2.376 306 Q HA 0.084 4.424 4.340 0.000 0.000 0.206 306 Q C 2.229 178.335 176.000 0.177 0.000 0.921 306 Q CA 0.648 56.561 55.803 0.183 0.000 0.911 306 Q CB 0.133 28.974 28.738 0.171 0.000 1.032 306 Q HN 0.458 nan 8.270 nan 0.000 0.510 307 A N 1.930 124.822 122.820 0.119 0.000 1.870 307 A HA -0.362 3.958 4.320 0.000 0.000 0.219 307 A C 2.313 179.948 177.584 0.086 0.000 1.286 307 A CA 2.795 54.877 52.037 0.075 0.000 0.682 307 A CB -1.311 17.718 19.000 0.048 0.000 0.844 307 A HN 0.503 nan 8.150 nan 0.000 0.460 308 S N -0.047 115.711 115.700 0.097 0.000 2.356 308 S HA 0.044 4.514 4.470 0.000 0.000 0.223 308 S C 2.118 176.805 174.600 0.144 0.000 1.032 308 S CA 1.660 59.919 58.200 0.100 0.000 1.005 308 S CB -0.993 62.260 63.200 0.087 0.000 0.867 308 S HN 1.325 nan 8.310 nan 0.000 0.449 309 A N 1.040 123.976 122.820 0.193 0.000 2.084 309 A HA 0.052 4.372 4.320 0.000 0.000 0.221 309 A C 2.154 179.947 177.584 0.347 0.000 1.161 309 A CA 1.561 53.748 52.037 0.250 0.000 0.653 309 A CB -0.627 18.526 19.000 0.255 0.000 0.802 309 A HN 0.548 nan 8.150 nan 0.000 0.457 310 L N -1.751 119.628 121.223 0.259 0.000 2.408 310 L HA 0.383 4.723 4.340 0.000 0.000 0.215 310 L C 2.400 179.313 176.870 0.071 0.000 1.081 310 L CA 1.529 56.381 54.840 0.020 0.000 0.840 310 L CB -0.558 41.336 42.059 -0.275 0.000 1.002 310 L HN 0.233 nan 8.230 nan 0.000 0.468 311 A N -0.487 122.382 122.820 0.083 0.000 2.016 311 A HA 0.166 4.486 4.320 0.000 0.000 0.217 311 A C 2.288 179.925 177.584 0.088 0.000 1.162 311 A CA 1.095 53.167 52.037 0.058 0.000 0.662 311 A CB -0.705 18.318 19.000 0.039 0.000 0.812 311 A HN 0.442 nan 8.150 nan 0.000 0.450 312 A N -1.979 120.927 122.820 0.143 0.000 2.119 312 A HA 0.004 4.324 4.320 0.000 0.000 0.216 312 A C 1.799 179.506 177.584 0.204 0.000 1.152 312 A CA 1.191 53.316 52.037 0.146 0.000 0.708 312 A CB -0.581 18.510 19.000 0.152 0.000 0.805 312 A HN 0.839 nan 8.150 nan 0.000 0.460 313 W N 0.205 121.528 121.300 0.038 0.000 2.539 313 W HA 0.244 4.905 4.660 0.000 0.000 0.281 313 W C 1.521 178.037 176.519 -0.006 0.000 1.220 313 W CA 1.128 58.499 57.345 0.044 0.000 1.332 313 W CB -0.232 29.293 29.460 0.108 0.000 1.095 313 W HN 0.515 nan 8.180 nan 0.000 0.571 314 G N 0.748 109.489 108.800 -0.098 0.000 2.309 314 G HA2 -0.156 3.804 3.960 0.000 0.000 0.286 314 G HA3 -0.156 3.804 3.960 0.000 0.000 0.286 314 G C 1.299 175.774 174.900 -0.708 0.000 1.002 314 G CA 1.162 46.076 45.100 -0.309 0.000 0.786 314 G HN 1.523 nan 8.290 nan 0.000 0.511 315 G N -1.535 106.257 108.800 -1.680 0.000 2.184 315 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 315 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 315 G C 0.323 174.522 174.900 -1.168 0.000 0.975 315 G CA 1.013 44.932 45.100 -1.967 0.000 0.642 315 G HN 1.029 nan 8.290 nan 0.000 0.536 316 K N 0.623 120.475 120.400 -0.914 0.000 2.266 316 K HA 0.621 4.941 4.320 0.000 0.000 0.274 316 K C 1.428 177.911 176.600 -0.196 0.000 1.090 316 K CA 0.066 56.118 56.287 -0.393 0.000 0.925 316 K CB 1.294 33.654 32.500 -0.234 0.000 1.225 316 K HN 0.329 nan 8.250 nan 0.000 0.458 317 A N 2.872 125.689 122.820 -0.006 0.000 2.245 317 A HA -0.199 4.121 4.320 0.000 0.000 0.217 317 A C 1.974 179.647 177.584 0.148 0.000 1.171 317 A CA 1.877 54.035 52.037 0.203 0.000 0.688 317 A CB -0.413 18.692 19.000 0.175 0.000 0.781 317 A HN 0.799 nan 8.150 nan 0.000 0.479 318 A N 0.337 123.199 122.820 0.071 0.000 2.014 318 A HA -0.074 4.246 4.320 0.000 0.000 0.218 318 A C 1.349 178.990 177.584 0.096 0.000 1.163 318 A CA 1.174 53.250 52.037 0.065 0.000 0.652 318 A CB -0.287 18.728 19.000 0.025 0.000 0.808 318 A HN 0.522 nan 8.150 nan 0.000 0.449 319 N N 0.092 118.870 118.700 0.130 0.000 2.322 319 N HA 0.007 4.747 4.740 0.000 0.000 0.216 319 N C 1.075 176.732 175.510 0.246 0.000 1.144 319 N CA 0.350 53.501 53.050 0.169 0.000 0.830 319 N CB 0.141 38.722 38.487 0.158 0.000 1.034 319 N HN 0.668 nan 8.380 nan 0.000 0.484 320 K N 1.167 121.707 120.400 0.235 0.000 2.113 320 K HA -0.200 4.120 4.320 0.000 0.000 0.208 320 K C 1.378 178.054 176.600 0.127 0.000 1.047 320 K CA 1.171 57.570 56.287 0.186 0.000 0.928 320 K CB 0.247 32.826 32.500 0.133 0.000 0.716 320 K HN 0.009 nan 8.250 nan 0.000 0.446 321 E N 0.742 121.010 120.200 0.113 0.000 2.005 321 E HA -0.200 4.150 4.350 0.000 0.000 0.198 321 E C 1.942 178.600 176.600 0.097 0.000 1.010 321 E CA 1.496 57.949 56.400 0.089 0.000 0.825 321 E CB -0.548 29.197 29.700 0.075 0.000 0.769 321 E HN 0.406 nan 8.360 nan 0.000 0.456 322 A N 0.481 123.365 122.820 0.107 0.000 1.881 322 A HA -0.287 4.034 4.320 0.000 0.000 0.219 322 A C 2.521 180.184 177.584 0.132 0.000 1.215 322 A CA 3.191 55.294 52.037 0.110 0.000 0.648 322 A CB -1.447 17.622 19.000 0.114 0.000 0.832 322 A HN 0.424 nan 8.150 nan 0.000 0.455 323 T N -0.166 114.492 114.554 0.173 0.000 2.565 323 T HA -0.302 4.049 4.350 0.000 0.000 0.265 323 T C 2.015 176.798 174.700 0.139 0.000 1.082 323 T CA 2.101 64.311 62.100 0.183 0.000 1.173 323 T CB -0.480 68.496 68.868 0.181 0.000 0.864 323 T HN 0.635 nan 8.240 nan 0.000 0.425 324 Q N 0.205 120.065 119.800 0.100 0.000 2.248 324 Q HA -0.157 4.183 4.340 0.000 0.000 0.208 324 Q C 2.464 178.545 176.000 0.134 0.000 0.984 324 Q CA 1.120 56.996 55.803 0.120 0.000 0.875 324 Q CB -0.051 28.737 28.738 0.083 0.000 0.910 324 Q HN 0.555 nan 8.270 nan 0.000 0.433 325 E N 0.251 120.515 120.200 0.106 0.000 2.006 325 E HA -0.163 4.187 4.350 0.000 0.000 0.192 325 E C 2.069 178.720 176.600 0.085 0.000 0.993 325 E CA 1.148 57.594 56.400 0.078 0.000 0.808 325 E CB -0.438 29.302 29.700 0.068 0.000 0.764 325 E HN 0.358 nan 8.360 nan 0.000 0.449 326 A N 1.464 124.351 122.820 0.113 0.000 1.917 326 A HA -0.219 4.101 4.320 0.000 0.000 0.219 326 A C 2.077 179.757 177.584 0.160 0.000 1.182 326 A CA 1.614 53.723 52.037 0.119 0.000 0.633 326 A CB -0.831 18.250 19.000 0.135 0.000 0.819 326 A HN 0.263 nan 8.150 nan 0.000 0.448 327 F N 0.086 120.054 119.950 0.030 0.000 2.031 327 F HA -0.193 4.335 4.527 0.000 0.000 0.295 327 F C 2.294 178.105 175.800 0.018 0.000 1.133 327 F CA 2.006 60.016 58.000 0.017 0.000 1.188 327 F CB -0.584 38.400 39.000 -0.027 0.000 0.974 327 F HN 0.120 nan 8.300 nan 0.000 0.473 328 M N 0.742 120.229 119.600 -0.189 0.000 2.116 328 M HA -0.303 4.177 4.480 0.000 0.000 0.255 328 M C 2.281 178.468 176.300 -0.188 0.000 1.075 328 M CA 1.954 57.094 55.300 -0.267 0.000 1.087 328 M CB -1.287 31.261 32.600 -0.087 0.000 1.340 328 M HN 0.317 nan 8.290 nan 0.000 0.402 329 K N -0.348 120.004 120.400 -0.081 0.000 1.985 329 K HA -0.195 4.125 4.320 0.000 0.000 0.210 329 K C 1.958 178.517 176.600 -0.068 0.000 1.047 329 K CA 1.273 57.532 56.287 -0.046 0.000 0.932 329 K CB 0.003 32.504 32.500 0.001 0.000 0.716 329 K HN 0.149 nan 8.250 nan 0.000 0.439 330 R N 0.321 120.788 120.500 -0.055 0.000 2.115 330 R HA -0.027 4.313 4.340 0.000 0.000 0.230 330 R C 2.270 178.473 176.300 -0.162 0.000 1.111 330 R CA 1.187 57.249 56.100 -0.063 0.000 0.976 330 R CB -1.047 29.274 30.300 0.035 0.000 0.870 330 R HN 0.372 nan 8.270 nan 0.000 0.445 331 A N 1.123 123.784 122.820 -0.265 0.000 1.883 331 A HA -0.157 4.163 4.320 0.000 0.000 0.217 331 A C 2.295 179.747 177.584 -0.220 0.000 1.186 331 A CA 1.727 53.566 52.037 -0.330 0.000 0.624 331 A CB -0.395 18.207 19.000 -0.663 0.000 0.822 331 A HN 0.204 nan 8.150 nan 0.000 0.444 332 M N -0.871 118.624 119.600 -0.174 0.000 2.123 332 M HA -0.031 4.449 4.480 0.000 0.000 0.263 332 M C 2.597 178.839 176.300 -0.095 0.000 1.069 332 M CA 1.106 56.345 55.300 -0.102 0.000 1.133 332 M CB -0.509 32.051 32.600 -0.067 0.000 1.356 332 M HN 0.456 nan 8.290 nan 0.000 0.415 333 A N 1.449 124.216 122.820 -0.088 0.000 1.896 333 A HA -0.253 4.067 4.320 0.000 0.000 0.220 333 A C 1.926 179.385 177.584 -0.208 0.000 1.206 333 A CA 2.356 54.365 52.037 -0.047 0.000 0.647 333 A CB -1.105 17.864 19.000 -0.052 0.000 0.828 333 A HN 0.529 nan 8.150 nan 0.000 0.455 334 N N -0.737 117.726 118.700 -0.396 0.000 2.244 334 N HA -0.140 4.600 4.740 0.000 0.000 0.183 334 N C 1.833 177.052 175.510 -0.485 0.000 1.016 334 N CA 1.344 54.009 53.050 -0.642 0.000 0.866 334 N CB -0.886 36.825 38.487 -1.294 0.000 0.980 334 N HN 0.665 nan 8.380 nan 0.000 0.430 335 C N 1.623 120.751 119.300 -0.286 0.000 2.413 335 C HA -0.104 4.356 4.460 0.000 0.000 0.276 335 C C 2.585 177.574 174.990 -0.001 0.000 1.248 335 C CA 0.973 59.987 59.018 -0.008 0.000 1.742 335 C CB -0.927 26.832 27.740 0.033 0.000 2.017 335 C HN 0.435 nan 8.230 nan 0.000 0.481 336 Q N 0.262 120.056 119.800 -0.011 0.000 2.061 336 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 336 Q C 2.604 178.636 176.000 0.052 0.000 0.984 336 Q CA 1.909 57.746 55.803 0.056 0.000 0.846 336 Q CB -0.408 28.417 28.738 0.145 0.000 0.902 336 Q HN 0.819 nan 8.270 nan 0.000 0.421 337 A N 1.042 123.842 122.820 -0.032 0.000 1.986 337 A HA -0.196 4.124 4.320 0.000 0.000 0.220 337 A C 2.225 179.798 177.584 -0.018 0.000 1.171 337 A CA 1.718 53.714 52.037 -0.067 0.000 0.640 337 A CB -0.716 18.143 19.000 -0.235 0.000 0.811 337 A HN 0.432 nan 8.150 nan 0.000 0.451 338 A N -0.981 121.843 122.820 0.007 0.000 2.121 338 A HA -0.027 4.293 4.320 0.000 0.000 0.218 338 A C 1.896 179.512 177.584 0.053 0.000 1.154 338 A CA 1.607 53.681 52.037 0.062 0.000 0.679 338 A CB -0.216 18.867 19.000 0.139 0.000 0.795 338 A HN 0.520 nan 8.150 nan 0.000 0.458 339 K N -1.759 118.669 120.400 0.046 0.000 2.358 339 K HA 0.293 4.613 4.320 0.000 0.000 0.200 339 K C 1.140 177.766 176.600 0.042 0.000 1.030 339 K CA 0.476 56.788 56.287 0.043 0.000 1.097 339 K CB 0.307 32.831 32.500 0.040 0.000 0.862 339 K HN 0.498 nan 8.250 nan 0.000 0.534 340 G N 1.684 110.512 108.800 0.047 0.000 2.228 340 G HA2 -0.370 3.590 3.960 0.000 0.000 0.270 340 G HA3 -0.370 3.590 3.960 0.000 0.000 0.270 340 G C 0.251 175.196 174.900 0.074 0.000 0.976 340 G CA 0.410 45.541 45.100 0.053 0.000 0.636 340 G HN 0.450 nan 8.290 nan 0.000 0.542 341 Q N -0.346 119.498 119.800 0.072 0.000 2.945 341 Q HA 0.442 4.782 4.340 0.000 0.000 0.323 341 Q C -0.364 175.701 176.000 0.108 0.000 1.188 341 Q CA -0.120 55.722 55.803 0.065 0.000 0.929 341 Q CB -0.015 28.749 28.738 0.043 0.000 1.531 341 Q HN 0.644 nan 8.270 nan 0.000 0.444 342 Y N -0.799 119.494 120.300 -0.010 0.000 2.406 342 Y HA 0.480 5.030 4.550 0.000 0.000 0.340 342 Y C -1.331 174.571 175.900 0.002 0.000 0.975 342 Y CA -1.174 56.917 58.100 -0.014 0.000 1.056 342 Y CB 1.302 39.746 38.460 -0.026 0.000 1.210 342 Y HN -0.110 nan 8.280 nan 0.000 0.448 343 V N 6.198 125.619 119.914 -0.822 0.000 2.448 343 V HA 0.282 4.402 4.120 0.000 0.000 0.295 343 V C -0.317 175.322 176.094 -0.757 0.000 1.025 343 V CA -0.773 61.178 62.300 -0.582 0.000 0.859 343 V CB 1.050 32.705 31.823 -0.281 0.000 0.988 343 V HN 0.840 nan 8.190 nan 0.000 0.431 344 H N 3.122 121.935 119.070 -0.428 0.000 2.505 344 H HA 0.667 5.223 4.556 0.000 0.000 0.355 344 H C 0.002 175.248 175.328 -0.136 0.000 1.179 344 H CA 0.388 56.314 56.048 -0.204 0.000 1.343 344 H CB 2.099 31.872 29.762 0.017 0.000 1.501 344 H HN 0.858 nan 8.280 nan 0.000 0.569 345 T N 0.000 114.808 114.554 0.424 0.000 3.816 345 T HA 0.000 4.350 4.350 0.000 0.000 0.228 345 T CA 0.000 62.232 62.100 0.220 0.000 1.349 345 T CB 0.000 68.897 68.868 0.049 0.000 0.612 345 T HN 0.000 nan 8.240 nan 0.000 0.658