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 1et0_1_A DATA FIRST_RESID 7 DATA SEQUENCE MFLINGHKQX XXXESLAVSD RATQFGDGCF TTARVIDXXX XGKVSLLSAH DATA SEQUENCE IQRLQDACQR LMISCDXFWP QLEQEMKTLA AEQQXXNGVL KVVISRGSGG DATA SEQUENCE RGYSTLNSGP ATRILSVTAX XXXXXXXXXX XXITLALSPV RLGRNPXHLA DATA SEQUENCE GIKHLNXRLE QVLIRSHLEQ TNADEALVLD SEGWVTECCA ANLFWRKGNV DATA SEQUENCE VYTPRLDQAG VNGIMRQFCI RLLAQSSYQL VEVQASLEES LQADEMVICN DATA SEQUENCE ALMPVMPVCA CGDVSFSSXX XATLYEYLAP LCE 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.084 176.300 -0.360 0.000 1.140 7 M CA 0.000 55.215 55.300 -0.141 0.000 0.988 7 M CB 0.000 32.504 32.600 -0.161 0.000 1.302 8 F N 4.182 124.096 119.950 -0.060 0.000 2.565 8 F HA 0.702 5.228 4.527 -0.001 0.000 0.313 8 F C -0.568 175.185 175.800 -0.078 0.000 1.091 8 F CA -0.851 57.112 58.000 -0.062 0.000 0.915 8 F CB 1.914 40.876 39.000 -0.064 0.000 1.208 8 F HN 0.450 nan 8.300 nan 0.000 0.453 9 L N 4.760 126.036 121.223 0.089 0.000 2.277 9 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 9 L C -1.066 175.825 176.870 0.035 0.000 1.028 9 L CA -0.041 54.816 54.840 0.028 0.000 0.835 9 L CB 0.319 42.377 42.059 -0.001 0.000 1.215 9 L HN 0.441 nan 8.230 nan 0.000 0.425 10 I N 5.255 125.835 120.570 0.016 0.000 2.389 10 I HA 0.375 4.545 4.170 -0.000 0.000 0.288 10 I C 0.002 176.180 176.117 0.102 0.000 0.999 10 I CA -0.763 60.548 61.300 0.019 0.000 1.129 10 I CB 1.284 39.277 38.000 -0.012 0.000 1.288 10 I HN 0.573 nan 8.210 nan 0.000 0.444 11 N N 4.998 123.705 118.700 0.011 0.000 2.735 11 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 11 N C 0.773 176.301 175.510 0.029 0.000 1.083 11 N CA 1.411 54.457 53.050 -0.007 0.000 0.703 11 N CB -1.023 37.483 38.487 0.032 0.000 1.005 11 N HN 1.180 nan 8.380 nan 0.000 0.550 12 G N -0.992 107.831 108.800 0.037 0.000 2.159 12 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.227 12 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.227 12 G C -0.287 174.700 174.900 0.146 0.000 0.986 12 G CA 0.801 45.922 45.100 0.035 0.000 0.651 12 G HN 1.250 nan 8.290 nan 0.000 0.523 13 H N -2.534 116.518 119.070 -0.029 0.000 3.068 13 H HA 0.711 5.266 4.556 -0.001 0.000 0.342 13 H C -0.469 174.859 175.328 -0.000 0.000 1.284 13 H CA -1.311 54.728 56.048 -0.014 0.000 1.181 13 H CB 0.797 30.552 29.762 -0.012 0.000 1.898 13 H HN 0.019 nan 8.280 nan 0.000 0.540 14 K N 2.196 122.551 120.400 -0.074 0.000 2.472 14 K HA 0.130 4.450 4.320 -0.000 0.000 0.280 14 K C -0.335 176.111 176.600 -0.257 0.000 1.028 14 K CA 0.513 56.730 56.287 -0.116 0.000 1.045 14 K CB 0.501 32.972 32.500 -0.049 0.000 0.902 14 K HN 0.513 nan 8.250 nan 0.000 0.478 21 S N 0.328 115.947 115.700 -0.135 0.000 2.634 21 S HA 0.793 5.263 4.470 -0.000 0.000 0.296 21 S C -0.924 173.583 174.600 -0.154 0.000 1.104 21 S CA -0.862 57.241 58.200 -0.161 0.000 0.920 21 S CB 2.588 65.726 63.200 -0.104 0.000 1.111 21 S HN 0.145 nan 8.310 nan 0.000 0.493 22 L N 1.177 122.309 121.223 -0.151 0.000 2.370 22 L HA 0.850 5.190 4.340 -0.000 0.000 0.266 22 L C -0.009 176.810 176.870 -0.086 0.000 1.002 22 L CA -0.638 54.132 54.840 -0.116 0.000 0.818 22 L CB 1.690 43.665 42.059 -0.141 0.000 1.325 22 L HN 1.100 nan 8.230 nan 0.000 0.418 23 A N 3.131 125.915 122.820 -0.060 0.000 2.546 23 A HA 0.294 4.614 4.320 -0.000 0.000 0.243 23 A C 1.133 178.679 177.584 -0.063 0.000 1.063 23 A CA 0.244 52.251 52.037 -0.050 0.000 0.757 23 A CB 0.085 19.065 19.000 -0.033 0.000 0.991 23 A HN 0.803 nan 8.150 nan 0.000 0.503 24 V N 3.118 122.994 119.914 -0.064 0.000 2.490 24 V HA -0.239 3.880 4.120 -0.000 0.000 0.250 24 V C 2.605 178.648 176.094 -0.086 0.000 1.061 24 V CA 2.535 64.790 62.300 -0.075 0.000 1.064 24 V CB -0.951 30.832 31.823 -0.067 0.000 0.670 24 V HN 1.122 nan 8.190 nan 0.000 0.461 25 S N -1.019 114.638 115.700 -0.071 0.000 2.595 25 S HA -0.103 4.366 4.470 -0.000 0.000 0.235 25 S C 0.853 175.406 174.600 -0.079 0.000 0.974 25 S CA 0.249 58.405 58.200 -0.074 0.000 0.942 25 S CB -0.642 62.531 63.200 -0.045 0.000 0.766 25 S HN 0.685 nan 8.310 nan 0.000 0.536 26 D N 1.519 121.874 120.400 -0.074 0.000 2.425 26 D HA 0.074 4.714 4.640 -0.000 0.000 0.247 26 D C 0.886 177.130 176.300 -0.094 0.000 1.147 26 D CA -0.052 53.913 54.000 -0.058 0.000 0.879 26 D CB 0.640 41.411 40.800 -0.048 0.000 1.179 26 D HN 0.274 nan 8.370 nan 0.000 0.456 27 R N 2.745 123.213 120.500 -0.053 0.000 2.241 27 R HA -0.128 4.212 4.340 -0.000 0.000 0.224 27 R C 1.930 178.207 176.300 -0.038 0.000 1.101 27 R CA 1.027 57.090 56.100 -0.060 0.000 0.995 27 R CB -0.010 30.357 30.300 0.111 0.000 0.870 27 R HN 0.437 nan 8.270 nan 0.000 0.463 28 A N 0.369 123.182 122.820 -0.013 0.000 1.898 28 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 28 A C 2.064 179.621 177.584 -0.046 0.000 1.181 28 A CA 1.638 53.678 52.037 0.006 0.000 0.620 28 A CB -0.500 18.505 19.000 0.007 0.000 0.819 28 A HN 0.210 nan 8.150 nan 0.000 0.442 29 T N -0.213 114.284 114.554 -0.095 0.000 2.857 29 T HA -0.100 4.249 4.350 -0.000 0.000 0.266 29 T C 2.106 176.696 174.700 -0.184 0.000 1.048 29 T CA 1.381 63.409 62.100 -0.119 0.000 1.139 29 T CB -0.159 68.635 68.868 -0.122 0.000 0.874 29 T HN 0.418 nan 8.240 nan 0.000 0.455 30 Q N 0.321 119.919 119.800 -0.336 0.000 2.020 30 Q HA 0.071 4.411 4.340 -0.000 0.000 0.198 30 Q C 1.079 176.672 176.000 -0.678 0.000 0.974 30 Q CA 1.295 56.684 55.803 -0.689 0.000 0.829 30 Q CB -0.190 27.817 28.738 -1.218 0.000 0.894 30 Q HN 0.618 nan 8.270 nan 0.000 0.433 31 F N -1.681 118.309 119.950 0.067 0.000 2.825 31 F HA 0.433 4.960 4.527 -0.000 0.000 0.322 31 F C 0.962 176.798 175.800 0.059 0.000 1.127 31 F CA -0.204 57.847 58.000 0.084 0.000 1.164 31 F CB 0.304 39.381 39.000 0.128 0.000 1.101 31 F HN 0.112 nan 8.300 nan 0.000 0.529 32 G N 1.430 110.312 108.800 0.137 0.000 2.305 32 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.287 32 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.287 32 G C -0.142 174.854 174.900 0.160 0.000 1.036 32 G CA 0.465 45.637 45.100 0.120 0.000 0.887 32 G HN 0.369 nan 8.290 nan 0.000 0.505 33 D N 0.635 121.144 120.400 0.181 0.000 2.508 33 D HA 0.532 5.171 4.640 -0.000 0.000 0.224 33 D C 0.941 177.337 176.300 0.161 0.000 1.171 33 D CA 1.311 55.423 54.000 0.188 0.000 1.006 33 D CB -0.281 40.672 40.800 0.255 0.000 1.073 33 D HN 0.921 nan 8.370 nan 0.000 0.513 34 G N 0.742 109.649 108.800 0.178 0.000 2.335 34 G HA2 0.395 4.355 3.960 -0.000 0.000 0.291 34 G HA3 0.395 4.355 3.960 -0.000 0.000 0.291 34 G C -0.974 174.084 174.900 0.263 0.000 1.261 34 G CA -0.077 45.142 45.100 0.198 0.000 0.871 34 G HN 0.674 nan 8.290 nan 0.000 0.491 35 C N -1.926 117.546 119.300 0.287 0.000 3.340 35 C HA 1.037 5.497 4.460 -0.000 0.000 0.333 35 C C -0.992 174.261 174.990 0.438 0.000 1.464 35 C CA -0.729 58.501 59.018 0.352 0.000 1.337 35 C CB 0.798 28.692 27.740 0.256 0.000 1.740 35 C HN 2.105 nan 8.230 nan 0.000 0.450 36 F N -1.566 118.456 119.950 0.120 0.000 2.773 36 F HA 0.831 5.358 4.527 -0.000 0.000 0.314 36 F C -0.960 174.901 175.800 0.101 0.000 1.160 36 F CA -0.580 57.483 58.000 0.106 0.000 0.920 36 F CB 1.098 40.148 39.000 0.083 0.000 1.323 36 F HN 0.897 nan 8.300 nan 0.000 0.457 37 T N 0.573 115.133 114.554 0.009 0.000 2.982 37 T HA 0.624 4.973 4.350 -0.000 0.000 0.321 37 T C -1.571 173.127 174.700 -0.002 0.000 1.229 37 T CA -0.229 61.811 62.100 -0.101 0.000 1.044 37 T CB 1.353 70.254 68.868 0.056 0.000 1.184 37 T HN 1.137 nan 8.240 nan 0.000 0.477 38 T N 1.542 116.076 114.554 -0.034 0.000 2.786 38 T HA 0.840 5.189 4.350 -0.000 0.000 0.283 38 T C -0.219 174.394 174.700 -0.145 0.000 0.992 38 T CA -0.770 61.321 62.100 -0.015 0.000 0.954 38 T CB 1.394 70.318 68.868 0.093 0.000 0.934 38 T HN 0.792 nan 8.240 nan 0.000 0.440 39 A N 2.956 125.614 122.820 -0.271 0.000 2.356 39 A HA 0.848 5.168 4.320 -0.000 0.000 0.323 39 A C -0.005 177.508 177.584 -0.119 0.000 1.119 39 A CA -1.182 50.641 52.037 -0.357 0.000 0.790 39 A CB 1.337 19.899 19.000 -0.730 0.000 1.273 39 A HN 0.880 nan 8.150 nan 0.000 0.452 40 R N 1.012 121.489 120.500 -0.038 0.000 2.308 40 R HA 0.509 4.849 4.340 -0.000 0.000 0.305 40 R C -1.394 174.891 176.300 -0.025 0.000 1.053 40 R CA 0.117 56.206 56.100 -0.018 0.000 0.957 40 R CB 0.634 30.935 30.300 0.001 0.000 1.022 40 R HN 0.402 nan 8.270 nan 0.000 0.461 41 V N 7.213 127.111 119.914 -0.027 0.000 2.384 41 V HA 0.446 4.565 4.120 -0.000 0.000 0.287 41 V C -0.170 175.913 176.094 -0.018 0.000 1.020 41 V CA -0.554 61.731 62.300 -0.024 0.000 0.850 41 V CB 1.294 33.100 31.823 -0.029 0.000 0.987 41 V HN 0.694 nan 8.190 nan 0.000 0.436 42 I N 4.167 124.728 120.570 -0.016 0.000 2.499 42 I HA 0.478 4.648 4.170 -0.000 0.000 0.288 42 I C -0.334 175.775 176.117 -0.013 0.000 1.048 42 I CA -0.578 60.713 61.300 -0.014 0.000 1.062 42 I CB 1.825 39.816 38.000 -0.016 0.000 1.238 42 I HN 0.588 nan 8.210 nan 0.000 0.426 49 K N 0.596 120.991 120.400 -0.009 0.000 2.324 49 K HA 0.667 4.987 4.320 -0.000 0.000 0.253 49 K C -0.304 176.292 176.600 -0.006 0.000 0.932 49 K CA -0.565 55.718 56.287 -0.005 0.000 0.799 49 K CB 3.072 35.569 32.500 -0.005 0.000 1.154 49 K HN -0.051 nan 8.250 nan 0.000 0.425 50 V N 2.886 122.800 119.914 0.000 0.000 2.408 50 V HA 0.148 4.267 4.120 -0.000 0.000 0.267 50 V C -0.129 175.977 176.094 0.020 0.000 1.047 50 V CA -0.470 61.833 62.300 0.005 0.000 0.937 50 V CB 1.097 32.928 31.823 0.013 0.000 0.999 50 V HN 0.759 nan 8.190 nan 0.000 0.472 51 S N 5.653 121.362 115.700 0.015 0.000 2.549 51 S HA 0.387 4.857 4.470 -0.000 0.000 0.283 51 S C 0.738 175.358 174.600 0.033 0.000 1.320 51 S CA -0.440 57.756 58.200 -0.006 0.000 1.058 51 S CB 0.141 63.317 63.200 -0.039 0.000 0.882 51 S HN 0.727 nan 8.310 nan 0.000 0.498 52 L N 1.852 123.048 121.223 -0.045 0.000 3.737 52 L HA -0.210 4.129 4.340 -0.000 0.000 0.418 52 L C 1.247 178.132 176.870 0.025 0.000 1.216 52 L CA -0.351 54.439 54.840 -0.082 0.000 0.915 52 L CB -1.454 40.461 42.059 -0.239 0.000 1.834 52 L HN 0.601 nan 8.230 nan 0.000 0.943 53 L N 0.041 121.316 121.223 0.088 0.000 2.051 53 L HA -0.235 4.105 4.340 -0.000 0.000 0.214 53 L C 2.375 179.303 176.870 0.096 0.000 1.076 53 L CA 2.682 57.601 54.840 0.131 0.000 0.758 53 L CB -0.420 41.687 42.059 0.080 0.000 0.890 53 L HN 0.425 nan 8.230 nan 0.000 0.433 54 S N -1.193 114.530 115.700 0.037 0.000 2.382 54 S HA -0.131 4.338 4.470 -0.000 0.000 0.228 54 S C 2.087 176.676 174.600 -0.019 0.000 1.027 54 S CA 1.092 59.301 58.200 0.015 0.000 0.991 54 S CB -0.412 62.790 63.200 0.003 0.000 0.823 54 S HN 0.696 nan 8.310 nan 0.000 0.469 55 A N 1.038 123.815 122.820 -0.070 0.000 1.930 55 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 55 A C 1.952 179.442 177.584 -0.157 0.000 1.175 55 A CA 1.377 53.328 52.037 -0.143 0.000 0.627 55 A CB -0.944 17.918 19.000 -0.232 0.000 0.815 55 A HN 0.681 nan 8.150 nan 0.000 0.443 56 H N -0.377 118.687 119.070 -0.010 0.000 2.389 56 H HA -0.004 4.552 4.556 -0.000 0.000 0.299 56 H C 2.079 177.425 175.328 0.029 0.000 1.081 56 H CA 1.609 57.659 56.048 0.004 0.000 1.345 56 H CB -0.191 29.579 29.762 0.014 0.000 1.393 56 H HN 0.475 nan 8.280 nan 0.000 0.520 57 I N 0.781 121.435 120.570 0.141 0.000 2.353 57 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 57 I C 2.270 178.342 176.117 -0.075 0.000 1.119 57 I CA 1.019 62.381 61.300 0.103 0.000 1.417 57 I CB -0.146 37.922 38.000 0.114 0.000 1.078 57 I HN 0.219 nan 8.210 nan 0.000 0.421 58 Q N 0.499 120.247 119.800 -0.087 0.000 2.172 58 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 58 Q C 2.156 178.086 176.000 -0.118 0.000 0.964 58 Q CA 1.208 56.924 55.803 -0.145 0.000 0.855 58 Q CB -0.107 28.568 28.738 -0.106 0.000 0.918 58 Q HN 0.508 nan 8.270 nan 0.000 0.444 59 R N 0.282 120.745 120.500 -0.061 0.000 2.153 59 R HA -0.030 4.310 4.340 -0.000 0.000 0.218 59 R C 1.635 177.937 176.300 0.002 0.000 1.072 59 R CA 1.045 57.123 56.100 -0.036 0.000 0.990 59 R CB -0.414 29.866 30.300 -0.033 0.000 0.889 59 R HN 0.146 nan 8.270 nan 0.000 0.452 60 L N 0.394 121.639 121.223 0.036 0.000 2.179 60 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 60 L C 2.411 179.334 176.870 0.089 0.000 1.096 60 L CA 1.273 56.206 54.840 0.155 0.000 0.779 60 L CB -0.382 41.895 42.059 0.363 0.000 0.922 60 L HN 0.333 nan 8.230 nan 0.000 0.443 61 Q N -0.244 119.406 119.800 -0.249 0.000 2.123 61 Q HA -0.170 4.169 4.340 -0.000 0.000 0.199 61 Q C 1.583 177.510 176.000 -0.122 0.000 0.966 61 Q CA 1.237 56.801 55.803 -0.399 0.000 0.845 61 Q CB -0.008 28.305 28.738 -0.708 0.000 0.907 61 Q HN 0.463 nan 8.270 nan 0.000 0.439 62 D N 0.599 120.947 120.400 -0.086 0.000 2.149 62 D HA -0.066 4.574 4.640 -0.000 0.000 0.201 62 D C 1.783 178.099 176.300 0.026 0.000 0.972 62 D CA 1.132 55.113 54.000 -0.032 0.000 0.835 62 D CB -0.027 40.751 40.800 -0.038 0.000 0.966 62 D HN 0.227 nan 8.370 nan 0.000 0.476 63 A N 0.449 123.301 122.820 0.054 0.000 1.898 63 A HA -0.155 4.164 4.320 -0.000 0.000 0.216 63 A C 2.491 180.154 177.584 0.132 0.000 1.181 63 A CA 1.027 53.126 52.037 0.103 0.000 0.620 63 A CB -0.838 18.235 19.000 0.122 0.000 0.819 63 A HN 0.316 nan 8.150 nan 0.000 0.442 64 C N -1.017 118.377 119.300 0.158 0.000 2.435 64 C HA -0.060 4.400 4.460 -0.000 0.000 0.279 64 C C 2.817 177.880 174.990 0.123 0.000 1.321 64 C CA 1.159 60.286 59.018 0.182 0.000 1.752 64 C CB -1.151 26.770 27.740 0.301 0.000 1.959 64 C HN 0.793 nan 8.230 nan 0.000 0.500 65 Q N 0.611 120.461 119.800 0.083 0.000 2.046 65 Q HA -0.155 4.184 4.340 -0.000 0.000 0.200 65 Q C 2.437 178.471 176.000 0.056 0.000 0.975 65 Q CA 1.360 57.195 55.803 0.054 0.000 0.836 65 Q CB -0.211 28.538 28.738 0.017 0.000 0.896 65 Q HN 0.559 nan 8.270 nan 0.000 0.428 66 R N -0.177 120.360 120.500 0.062 0.000 2.193 66 R HA 0.053 4.393 4.340 -0.000 0.000 0.213 66 R C 1.664 178.011 176.300 0.077 0.000 1.055 66 R CA 0.494 56.635 56.100 0.068 0.000 0.995 66 R CB 0.159 30.500 30.300 0.069 0.000 0.893 66 R HN 0.345 nan 8.270 nan 0.000 0.459 67 L N 0.086 121.360 121.223 0.086 0.000 2.611 67 L HA 0.180 4.519 4.340 -0.000 0.000 0.229 67 L C 0.614 177.527 176.870 0.071 0.000 1.137 67 L CA 0.019 54.908 54.840 0.081 0.000 0.901 67 L CB 0.080 42.203 42.059 0.106 0.000 1.098 67 L HN 0.227 nan 8.230 nan 0.000 0.456 68 M N -0.637 119.004 119.600 0.068 0.000 2.856 68 M HA -0.230 4.250 4.480 -0.000 0.000 0.189 68 M C -0.115 176.222 176.300 0.062 0.000 0.612 68 M CA 0.994 56.328 55.300 0.057 0.000 0.673 68 M CB -1.579 31.047 32.600 0.044 0.000 2.440 68 M HN 0.109 nan 8.290 nan 0.000 0.437 69 I N 0.485 121.103 120.570 0.080 0.000 2.363 69 I HA 0.128 4.298 4.170 -0.000 0.000 0.292 69 I C 0.882 177.036 176.117 0.062 0.000 1.075 69 I CA 0.049 61.395 61.300 0.077 0.000 1.333 69 I CB 1.222 39.285 38.000 0.106 0.000 1.415 69 I HN 0.111 nan 8.210 nan 0.000 0.502 70 S N 6.945 122.661 115.700 0.026 0.000 2.452 70 S HA 0.578 5.048 4.470 -0.000 0.000 0.284 70 S C -0.439 174.102 174.600 -0.098 0.000 1.171 70 S CA -0.541 57.658 58.200 -0.001 0.000 1.064 70 S CB 0.081 63.282 63.200 0.002 0.000 0.967 70 S HN 0.781 nan 8.310 nan 0.000 0.484 71 C N 3.009 122.206 119.300 -0.170 0.000 3.170 71 C HA 0.885 5.344 4.460 -0.000 0.000 0.319 71 C C -1.092 173.607 174.990 -0.484 0.000 1.260 71 C CA -1.112 57.581 59.018 -0.542 0.000 1.374 71 C CB 0.641 27.654 27.740 -1.213 0.000 1.739 71 C HN 0.836 nan 8.230 nan 0.000 0.479 75 W N 2.150 123.633 121.300 0.304 0.000 2.321 75 W HA -0.036 4.624 4.660 0.000 0.000 0.306 75 W C -0.754 175.860 176.519 0.159 0.000 1.217 75 W CA 2.400 59.883 57.345 0.231 0.000 1.257 75 W CB -1.859 27.669 29.460 0.114 0.000 1.145 75 W HN 0.079 nan 8.180 nan 0.000 0.509 76 P HA -0.194 nan 4.420 nan 0.000 0.216 76 P C 1.219 178.601 177.300 0.136 0.000 1.153 76 P CA 1.856 65.070 63.100 0.190 0.000 0.848 76 P CB -0.061 31.726 31.700 0.145 0.000 0.787 77 Q N -0.919 118.950 119.800 0.115 0.000 2.119 77 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 77 Q C 2.058 178.070 176.000 0.019 0.000 0.972 77 Q CA 1.003 56.838 55.803 0.052 0.000 0.847 77 Q CB -1.296 27.459 28.738 0.028 0.000 0.903 77 Q HN 0.161 nan 8.270 nan 0.000 0.433 78 L N 0.791 122.033 121.223 0.032 0.000 2.056 78 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 78 L C 2.138 179.050 176.870 0.071 0.000 1.078 78 L CA 1.943 56.779 54.840 -0.007 0.000 0.749 78 L CB -0.490 41.587 42.059 0.030 0.000 0.901 78 L HN 0.297 nan 8.230 nan 0.000 0.433 79 E N -0.906 119.376 120.200 0.136 0.000 2.058 79 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 79 E C 2.102 178.744 176.600 0.069 0.000 0.997 79 E CA 1.617 58.088 56.400 0.120 0.000 0.801 79 E CB -0.174 29.608 29.700 0.137 0.000 0.746 79 E HN 0.697 nan 8.360 nan 0.000 0.450 80 Q N 0.127 119.961 119.800 0.057 0.000 2.096 80 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 80 Q C 2.125 178.136 176.000 0.019 0.000 0.982 80 Q CA 1.784 57.608 55.803 0.035 0.000 0.850 80 Q CB -0.089 28.667 28.738 0.030 0.000 0.901 80 Q HN 0.404 nan 8.270 nan 0.000 0.422 81 E N 0.279 120.484 120.200 0.008 0.000 2.110 81 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 81 E C 1.975 178.571 176.600 -0.006 0.000 0.988 81 E CA 1.004 57.399 56.400 -0.008 0.000 0.804 81 E CB -0.036 29.646 29.700 -0.031 0.000 0.745 81 E HN 0.377 nan 8.360 nan 0.000 0.458 82 M N 0.417 120.021 119.600 0.006 0.000 2.175 82 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 82 M C 2.114 178.415 176.300 0.002 0.000 1.063 82 M CA 1.329 56.631 55.300 0.004 0.000 1.119 82 M CB -0.097 32.517 32.600 0.023 0.000 1.377 82 M HN -0.059 nan 8.290 nan 0.000 0.415 83 K N -0.119 120.288 120.400 0.012 0.000 2.097 83 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 83 K C 2.133 178.734 176.600 0.001 0.000 1.050 83 K CA 1.922 58.215 56.287 0.010 0.000 0.938 83 K CB -0.289 32.221 32.500 0.018 0.000 0.718 83 K HN 0.479 nan 8.250 nan 0.000 0.442 84 T N -0.365 114.189 114.554 -0.001 0.000 2.857 84 T HA -0.071 4.278 4.350 -0.000 0.000 0.266 84 T C 1.890 176.583 174.700 -0.013 0.000 1.048 84 T CA 0.583 62.680 62.100 -0.005 0.000 1.139 84 T CB -0.183 68.683 68.868 -0.004 0.000 0.874 84 T HN -0.066 nan 8.240 nan 0.000 0.455 85 L N 1.463 122.675 121.223 -0.018 0.000 2.141 85 L HA 0.302 4.642 4.340 -0.000 0.000 0.209 85 L C 3.000 179.852 176.870 -0.030 0.000 1.094 85 L CA 1.428 56.251 54.840 -0.029 0.000 0.763 85 L CB -0.958 41.079 42.059 -0.037 0.000 0.908 85 L HN 0.443 nan 8.230 nan 0.000 0.437 86 A N -1.062 121.744 122.820 -0.023 0.000 1.968 86 A HA -0.012 4.307 4.320 -0.000 0.000 0.217 86 A C 2.445 180.018 177.584 -0.019 0.000 1.169 86 A CA 1.299 53.322 52.037 -0.023 0.000 0.638 86 A CB -0.703 18.287 19.000 -0.018 0.000 0.812 86 A HN 0.359 nan 8.150 nan 0.000 0.446 87 A N -0.020 122.792 122.820 -0.014 0.000 1.969 87 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 87 A C 1.897 179.472 177.584 -0.015 0.000 1.169 87 A CA 1.524 53.554 52.037 -0.012 0.000 0.635 87 A CB -0.374 18.622 19.000 -0.007 0.000 0.810 87 A HN 0.636 nan 8.150 nan 0.000 0.445 88 E N -0.982 119.207 120.200 -0.019 0.000 2.028 88 E HA -0.215 4.134 4.350 -0.000 0.000 0.190 88 E C 2.246 178.831 176.600 -0.025 0.000 0.984 88 E CA 1.290 57.677 56.400 -0.022 0.000 0.800 88 E CB -0.195 29.489 29.700 -0.027 0.000 0.758 88 E HN 0.619 nan 8.360 nan 0.000 0.448 89 Q N 0.693 120.475 119.800 -0.030 0.000 2.124 89 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 89 Q C -0.012 175.973 176.000 -0.026 0.000 0.977 89 Q CA 1.067 56.850 55.803 -0.033 0.000 0.850 89 Q CB 0.171 28.885 28.738 -0.040 0.000 0.901 89 Q HN 0.064 nan 8.270 nan 0.000 0.429 94 G N -0.181 108.607 108.800 -0.021 0.000 2.452 94 G HA2 0.326 4.286 3.960 -0.000 0.000 0.224 94 G HA3 0.326 4.286 3.960 -0.000 0.000 0.224 94 G C -1.997 172.888 174.900 -0.025 0.000 1.208 94 G CA -0.315 44.772 45.100 -0.023 0.000 0.946 94 G HN 0.292 nan 8.290 nan 0.000 0.481 95 V N 0.572 120.468 119.914 -0.030 0.000 2.656 95 V HA 0.732 4.852 4.120 -0.000 0.000 0.307 95 V C -0.886 175.181 176.094 -0.045 0.000 1.051 95 V CA -0.637 61.644 62.300 -0.032 0.000 0.893 95 V CB 1.626 33.440 31.823 -0.015 0.000 0.999 95 V HN 0.963 nan 8.190 nan 0.000 0.426 96 L N 4.415 125.602 121.223 -0.059 0.000 2.319 96 L HA 0.652 4.992 4.340 -0.000 0.000 0.281 96 L C -0.456 176.384 176.870 -0.050 0.000 1.005 96 L CA -0.084 54.718 54.840 -0.063 0.000 0.828 96 L CB 1.223 43.235 42.059 -0.077 0.000 1.227 96 L HN 0.686 nan 8.230 nan 0.000 0.415 97 K N 4.142 124.536 120.400 -0.011 0.000 2.182 97 K HA 0.763 5.083 4.320 -0.000 0.000 0.262 97 K C -1.692 174.950 176.600 0.071 0.000 0.957 97 K CA -0.695 55.623 56.287 0.053 0.000 0.842 97 K CB 1.625 34.179 32.500 0.091 0.000 1.099 97 K HN 0.544 nan 8.250 nan 0.000 0.438 98 V N 4.345 124.327 119.914 0.114 0.000 2.588 98 V HA 0.444 4.564 4.120 -0.000 0.000 0.304 98 V C -0.864 175.352 176.094 0.203 0.000 1.042 98 V CA -0.906 61.468 62.300 0.122 0.000 0.877 98 V CB 1.808 33.692 31.823 0.101 0.000 0.996 98 V HN 0.547 nan 8.190 nan 0.000 0.425 99 V N 5.845 125.860 119.914 0.168 0.000 2.656 99 V HA 0.597 4.716 4.120 -0.000 0.000 0.307 99 V C -0.531 175.656 176.094 0.154 0.000 1.051 99 V CA -0.471 61.944 62.300 0.192 0.000 0.893 99 V CB 2.162 34.062 31.823 0.128 0.000 0.999 99 V HN 0.708 nan 8.190 nan 0.000 0.426 100 I N 3.767 124.456 120.570 0.198 0.000 2.499 100 I HA 0.579 4.749 4.170 -0.000 0.000 0.288 100 I C -0.083 176.146 176.117 0.185 0.000 1.048 100 I CA -0.164 61.258 61.300 0.202 0.000 1.062 100 I CB 2.287 40.456 38.000 0.281 0.000 1.238 100 I HN 0.765 nan 8.210 nan 0.000 0.426 101 S N 5.212 121.002 115.700 0.150 0.000 2.677 101 S HA 0.499 4.969 4.470 -0.000 0.000 0.304 101 S C 0.548 175.222 174.600 0.124 0.000 1.108 101 S CA -0.844 57.433 58.200 0.128 0.000 0.944 101 S CB 2.302 65.554 63.200 0.087 0.000 1.127 101 S HN 0.719 nan 8.310 nan 0.000 0.511 102 R N 0.191 120.759 120.500 0.115 0.000 2.316 102 R HA 0.259 4.599 4.340 -0.000 0.000 0.202 102 R C 1.162 177.513 176.300 0.084 0.000 1.029 102 R CA 1.086 57.247 56.100 0.102 0.000 1.018 102 R CB -0.994 29.372 30.300 0.110 0.000 0.888 102 R HN 1.161 nan 8.270 nan 0.000 0.471 103 G N -0.520 108.325 108.800 0.074 0.000 2.660 103 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.215 103 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.215 103 G C -0.545 174.379 174.900 0.040 0.000 1.345 103 G CA -0.348 44.784 45.100 0.054 0.000 0.877 103 G HN 0.286 nan 8.290 nan 0.000 0.549 104 S N -0.159 115.558 115.700 0.027 0.000 2.652 104 S HA 0.782 5.251 4.470 -0.000 0.000 0.267 104 S C 1.050 175.670 174.600 0.033 0.000 1.201 104 S CA 1.316 59.526 58.200 0.016 0.000 0.996 104 S CB 0.654 63.858 63.200 0.005 0.000 1.054 104 S HN 2.703 nan 8.310 nan 0.000 0.561 105 G N -0.820 107.997 108.800 0.029 0.000 2.728 105 G HA2 0.397 4.357 3.960 -0.000 0.000 0.294 105 G HA3 0.397 4.357 3.960 -0.000 0.000 0.294 105 G C 0.116 175.056 174.900 0.066 0.000 1.342 105 G CA -0.440 44.684 45.100 0.040 0.000 0.866 105 G HN 2.029 nan 8.290 nan 0.000 0.534 106 G N -1.237 107.598 108.800 0.059 0.000 2.879 106 G HA2 0.289 4.249 3.960 -0.000 0.000 0.686 106 G HA3 0.289 4.249 3.960 -0.000 0.000 0.686 106 G C -0.248 174.692 174.900 0.067 0.000 1.115 106 G CA 0.345 45.488 45.100 0.071 0.000 0.770 106 G HN 1.215 nan 8.290 nan 0.000 0.601 107 R N 1.936 122.463 120.500 0.044 0.000 2.248 107 R HA 0.518 4.858 4.340 -0.000 0.000 0.337 107 R C 1.458 177.764 176.300 0.010 0.000 1.085 107 R CA 0.978 57.093 56.100 0.024 0.000 0.934 107 R CB 0.317 30.622 30.300 0.010 0.000 1.034 107 R HN 2.283 nan 8.270 nan 0.000 0.465 108 G N 2.858 111.661 108.800 0.004 0.000 2.583 108 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.292 108 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.292 108 G C 0.374 175.195 174.900 -0.131 0.000 1.203 108 G CA 0.301 45.337 45.100 -0.107 0.000 0.987 108 G HN 0.607 nan 8.290 nan 0.000 0.554 109 Y N 1.744 121.928 120.300 -0.192 0.000 2.561 109 Y HA 0.410 4.960 4.550 -0.000 0.000 0.291 109 Y C 2.410 178.206 175.900 -0.173 0.000 1.141 109 Y CA 0.503 58.377 58.100 -0.377 0.000 1.303 109 Y CB -0.531 37.706 38.460 -0.372 0.000 1.015 109 Y HN 0.460 nan 8.280 nan 0.000 0.547 110 S N -0.253 115.476 115.700 0.049 0.000 2.560 110 S HA -0.009 4.461 4.470 -0.000 0.000 0.284 110 S C 1.412 176.047 174.600 0.058 0.000 1.327 110 S CA 0.109 58.334 58.200 0.042 0.000 1.055 110 S CB 0.696 63.913 63.200 0.029 0.000 0.868 110 S HN 0.358 nan 8.310 nan 0.000 0.506 111 T N 4.960 119.542 114.554 0.048 0.000 3.067 111 T HA 0.195 4.545 4.350 -0.000 0.000 0.257 111 T C 0.579 175.308 174.700 0.047 0.000 1.105 111 T CA -0.035 62.099 62.100 0.056 0.000 1.104 111 T CB -0.125 68.770 68.868 0.045 0.000 0.925 111 T HN 0.495 nan 8.240 nan 0.000 0.498 112 L N 2.869 124.114 121.223 0.036 0.000 2.540 112 L HA 0.039 4.379 4.340 -0.000 0.000 0.276 112 L C 0.313 177.202 176.870 0.032 0.000 1.212 112 L CA 0.184 55.041 54.840 0.029 0.000 0.893 112 L CB -0.046 42.026 42.059 0.022 0.000 1.138 112 L HN 0.432 nan 8.230 nan 0.000 0.491 113 N N 0.270 118.987 118.700 0.027 0.000 2.776 113 N HA -0.164 4.575 4.740 -0.000 0.000 0.250 113 N C 0.003 175.532 175.510 0.032 0.000 1.112 113 N CA 1.103 54.169 53.050 0.026 0.000 0.733 113 N CB -1.236 37.264 38.487 0.022 0.000 1.097 113 N HN 0.765 nan 8.380 nan 0.000 0.558 114 S N -1.206 114.518 115.700 0.039 0.000 2.681 114 S HA 0.895 5.364 4.470 -0.000 0.000 0.299 114 S C 0.691 175.315 174.600 0.041 0.000 1.113 114 S CA 0.315 58.543 58.200 0.047 0.000 1.013 114 S CB 3.103 66.344 63.200 0.067 0.000 1.076 114 S HN 1.220 nan 8.310 nan 0.000 0.534 115 G N 0.887 109.712 108.800 0.042 0.000 2.423 115 G HA2 0.246 4.206 3.960 -0.000 0.000 0.684 115 G HA3 0.246 4.206 3.960 -0.000 0.000 0.684 115 G C -3.429 171.491 174.900 0.033 0.000 1.309 115 G CA -0.858 44.265 45.100 0.038 0.000 0.950 115 G HN 0.810 nan 8.290 nan 0.000 0.587 116 P HA 0.620 nan 4.420 nan 0.000 0.278 116 P C 0.381 177.721 177.300 0.066 0.000 1.258 116 P CA 0.255 63.379 63.100 0.041 0.000 0.811 116 P CB 0.732 32.456 31.700 0.041 0.000 1.063 117 A N 0.904 123.773 122.820 0.080 0.000 2.483 117 A HA 0.350 4.670 4.320 -0.000 0.000 0.238 117 A C 0.191 177.893 177.584 0.196 0.000 1.070 117 A CA 0.464 52.581 52.037 0.134 0.000 0.770 117 A CB -0.596 18.473 19.000 0.115 0.000 1.008 117 A HN 0.521 nan 8.150 nan 0.000 0.497 118 T N 2.247 116.891 114.554 0.150 0.000 2.824 118 T HA 0.583 4.933 4.350 -0.000 0.000 0.280 118 T C 0.055 174.784 174.700 0.048 0.000 0.995 118 T CA -0.470 61.679 62.100 0.083 0.000 1.009 118 T CB 0.808 69.703 68.868 0.045 0.000 0.955 118 T HN 0.769 nan 8.240 nan 0.000 0.452 119 R N 2.302 122.740 120.500 -0.103 0.000 2.534 119 R HA 0.771 5.111 4.340 -0.000 0.000 0.301 119 R C -1.517 174.721 176.300 -0.104 0.000 0.961 119 R CA -0.834 55.144 56.100 -0.203 0.000 0.871 119 R CB 1.027 30.927 30.300 -0.666 0.000 1.170 119 R HN 0.520 nan 8.270 nan 0.000 0.446 120 I N 4.180 124.734 120.570 -0.027 0.000 2.499 120 I HA 0.379 4.548 4.170 -0.000 0.000 0.288 120 I C -0.754 175.404 176.117 0.069 0.000 1.048 120 I CA -1.028 60.296 61.300 0.040 0.000 1.062 120 I CB 2.028 40.068 38.000 0.068 0.000 1.238 120 I HN 0.400 nan 8.210 nan 0.000 0.426 121 L N 4.766 126.032 121.223 0.071 0.000 2.354 121 L HA 0.739 5.079 4.340 -0.000 0.000 0.269 121 L C -0.228 176.650 176.870 0.013 0.000 1.005 121 L CA -0.420 54.442 54.840 0.036 0.000 0.819 121 L CB 2.057 44.111 42.059 -0.010 0.000 1.311 121 L HN 0.788 nan 8.230 nan 0.000 0.423 122 S N 0.973 116.640 115.700 -0.054 0.000 2.537 122 S HA 0.806 5.276 4.470 -0.000 0.000 0.271 122 S C -0.944 173.568 174.600 -0.146 0.000 1.148 122 S CA -0.720 57.356 58.200 -0.207 0.000 0.868 122 S CB 2.028 64.986 63.200 -0.402 0.000 1.115 122 S HN 0.457 nan 8.310 nan 0.000 0.461 123 V N -0.758 119.054 119.914 -0.170 0.000 2.823 123 V HA 0.960 5.080 4.120 -0.000 0.000 0.312 123 V C -0.421 175.603 176.094 -0.117 0.000 1.072 123 V CA -0.454 61.778 62.300 -0.113 0.000 0.937 123 V CB 1.322 33.092 31.823 -0.088 0.000 1.013 123 V HN 1.022 nan 8.190 nan 0.000 0.430 124 T N 2.031 116.537 114.554 -0.080 0.000 2.896 124 T HA 0.825 5.175 4.350 -0.000 0.000 0.297 124 T C 0.265 174.938 174.700 -0.045 0.000 1.108 124 T CA 0.141 62.201 62.100 -0.066 0.000 1.004 124 T CB 1.874 70.710 68.868 -0.054 0.000 1.159 124 T HN 1.380 nan 8.240 nan 0.000 0.499 140 T N 6.483 121.063 114.554 0.043 0.000 2.856 140 T HA 0.737 5.087 4.350 -0.000 0.000 0.283 140 T C -0.136 174.598 174.700 0.057 0.000 1.008 140 T CA -0.481 61.652 62.100 0.054 0.000 0.997 140 T CB 1.827 70.716 68.868 0.034 0.000 0.992 140 T HN 0.258 nan 8.240 nan 0.000 0.454 141 L N 2.097 123.364 121.223 0.073 0.000 2.331 141 L HA 0.853 5.193 4.340 -0.000 0.000 0.275 141 L C -0.028 176.870 176.870 0.046 0.000 1.022 141 L CA -1.128 53.752 54.840 0.066 0.000 0.812 141 L CB 1.609 43.721 42.059 0.089 0.000 1.257 141 L HN 0.683 nan 8.230 nan 0.000 0.435 142 A N 2.493 125.335 122.820 0.036 0.000 2.371 142 A HA 0.611 4.930 4.320 -0.000 0.000 0.311 142 A C -1.031 176.563 177.584 0.017 0.000 1.068 142 A CA -0.582 51.469 52.037 0.023 0.000 0.744 142 A CB 1.584 20.599 19.000 0.025 0.000 1.239 142 A HN 0.558 nan 8.150 nan 0.000 0.435 143 L N 2.166 123.389 121.223 0.002 0.000 2.455 143 L HA 0.373 4.713 4.340 -0.000 0.000 0.272 143 L C 0.696 177.556 176.870 -0.015 0.000 1.174 143 L CA 0.782 55.615 54.840 -0.011 0.000 0.869 143 L CB 0.925 42.968 42.059 -0.027 0.000 1.130 143 L HN 0.648 nan 8.230 nan 0.000 0.474 144 S N 6.187 121.876 115.700 -0.018 0.000 2.537 144 S HA 0.478 4.948 4.470 -0.000 0.000 0.275 144 S C -1.395 173.155 174.600 -0.084 0.000 1.272 144 S CA -1.119 57.059 58.200 -0.036 0.000 1.050 144 S CB 0.831 64.023 63.200 -0.013 0.000 0.961 144 S HN 0.703 nan 8.310 nan 0.000 0.496 145 P HA 0.067 nan 4.420 nan 0.000 0.236 145 P C -0.141 177.039 177.300 -0.199 0.000 1.177 145 P CA 0.287 63.271 63.100 -0.194 0.000 0.773 145 P CB 0.055 31.589 31.700 -0.278 0.000 0.878 146 V N 2.218 122.014 119.914 -0.196 0.000 2.385 146 V HA 0.201 4.321 4.120 -0.000 0.000 0.269 146 V C 0.783 176.847 176.094 -0.049 0.000 1.043 146 V CA -0.401 61.831 62.300 -0.113 0.000 0.906 146 V CB 0.687 32.468 31.823 -0.069 0.000 0.995 146 V HN 0.021 nan 8.190 nan 0.000 0.467 147 R N 4.612 125.091 120.500 -0.035 0.000 2.407 147 R HA 0.595 4.935 4.340 -0.000 0.000 0.303 147 R C -0.762 175.545 176.300 0.012 0.000 0.981 147 R CA -0.725 55.366 56.100 -0.015 0.000 0.905 147 R CB 1.412 31.695 30.300 -0.029 0.000 1.099 147 R HN 0.583 nan 8.270 nan 0.000 0.459 148 L N 1.993 123.235 121.223 0.031 0.000 2.416 148 L HA 0.218 4.558 4.340 -0.000 0.000 0.272 148 L C 1.216 178.119 176.870 0.055 0.000 1.161 148 L CA -0.236 54.635 54.840 0.051 0.000 0.845 148 L CB 0.636 42.734 42.059 0.065 0.000 1.119 148 L HN 0.750 nan 8.230 nan 0.000 0.464 149 G N 2.935 111.771 108.800 0.059 0.000 2.569 149 G HA2 0.298 4.258 3.960 -0.000 0.000 0.249 149 G HA3 0.298 4.258 3.960 -0.000 0.000 0.249 149 G C -0.257 174.685 174.900 0.071 0.000 1.216 149 G CA -0.604 44.530 45.100 0.057 0.000 0.845 149 G HN 0.617 nan 8.290 nan 0.000 0.568 150 R N 1.183 121.725 120.500 0.070 0.000 2.255 150 R HA 0.342 4.682 4.340 -0.000 0.000 0.326 150 R C -0.774 175.569 176.300 0.073 0.000 0.986 150 R CA -0.673 55.474 56.100 0.079 0.000 0.847 150 R CB 1.147 31.499 30.300 0.088 0.000 1.111 150 R HN 0.478 nan 8.270 nan 0.000 0.452 151 N N 4.015 122.762 118.700 0.078 0.000 2.699 151 N HA 0.215 4.954 4.740 -0.000 0.000 0.271 151 N C -2.935 172.626 175.510 0.085 0.000 1.216 151 N CA -1.825 51.278 53.050 0.089 0.000 0.844 151 N CB 1.736 40.274 38.487 0.084 0.000 1.462 151 N HN 0.191 nan 8.380 nan 0.000 0.555 155 L N 0.350 121.658 121.223 0.141 0.000 2.858 155 L HA 0.572 4.911 4.340 -0.000 0.000 0.251 155 L C 0.676 177.669 176.870 0.205 0.000 1.149 155 L CA -0.010 54.915 54.840 0.142 0.000 0.955 155 L CB 0.648 42.733 42.059 0.044 0.000 1.289 155 L HN 0.164 nan 8.230 nan 0.000 0.542 156 A N -0.060 122.834 122.820 0.124 0.000 2.425 156 A HA 0.478 4.797 4.320 -0.000 0.000 0.249 156 A C 1.405 179.030 177.584 0.069 0.000 1.084 156 A CA 0.792 52.885 52.037 0.092 0.000 0.781 156 A CB 0.167 19.197 19.000 0.050 0.000 1.019 156 A HN 0.510 nan 8.150 nan 0.000 0.490 157 G N 0.998 109.825 108.800 0.045 0.000 2.417 157 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.233 157 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.233 157 G C 0.324 175.229 174.900 0.008 0.000 1.103 157 G CA 0.251 45.360 45.100 0.015 0.000 0.647 157 G HN 0.806 nan 8.290 nan 0.000 0.512 158 I N 1.708 122.312 120.570 0.058 0.000 2.648 158 I HA 0.197 4.367 4.170 -0.000 0.000 0.284 158 I C 1.061 177.136 176.117 -0.071 0.000 1.153 158 I CA 0.059 61.401 61.300 0.070 0.000 1.426 158 I CB 1.208 39.344 38.000 0.227 0.000 1.381 158 I HN 0.240 nan 8.210 nan 0.000 0.571 159 K N 6.680 127.021 120.400 -0.099 0.000 2.758 159 K HA 0.110 4.430 4.320 -0.000 0.000 0.250 159 K C -0.003 176.560 176.600 -0.061 0.000 1.268 159 K CA -0.393 55.755 56.287 -0.231 0.000 1.228 159 K CB -0.260 32.015 32.500 -0.374 0.000 1.715 159 K HN 0.651 nan 8.250 nan 0.000 0.334 160 H N -1.246 117.926 119.070 0.170 0.000 2.534 160 H HA 0.094 4.650 4.556 -0.000 0.000 0.364 160 H C 0.890 176.427 175.328 0.349 0.000 1.328 160 H CA -0.729 55.462 56.048 0.238 0.000 1.415 160 H CB 0.539 30.397 29.762 0.159 0.000 1.573 160 H HN 0.139 nan 8.280 nan 0.000 0.601 161 L N -0.399 121.104 121.223 0.467 0.000 2.554 161 L HA 0.094 4.434 4.340 -0.000 0.000 0.226 161 L C 0.655 177.674 176.870 0.248 0.000 1.137 161 L CA 0.290 55.294 54.840 0.275 0.000 0.863 161 L CB -0.639 41.509 42.059 0.149 0.000 0.985 161 L HN 0.595 nan 8.230 nan 0.000 0.451 165 L N 1.660 122.940 121.223 0.095 0.000 2.141 165 L HA 0.030 4.370 4.340 -0.000 0.000 0.209 165 L C 1.922 178.839 176.870 0.078 0.000 1.094 165 L CA 2.001 56.886 54.840 0.075 0.000 0.763 165 L CB -0.098 42.004 42.059 0.071 0.000 0.908 165 L HN 0.236 nan 8.230 nan 0.000 0.437 166 E N -1.205 119.049 120.200 0.089 0.000 2.077 166 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 166 E C 2.064 178.714 176.600 0.083 0.000 0.989 166 E CA 1.122 57.572 56.400 0.084 0.000 0.800 166 E CB 0.017 29.768 29.700 0.085 0.000 0.746 166 E HN 0.478 nan 8.360 nan 0.000 0.452 167 Q N 0.067 119.918 119.800 0.085 0.000 2.167 167 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 167 Q C 2.169 178.214 176.000 0.075 0.000 0.970 167 Q CA 0.790 56.642 55.803 0.081 0.000 0.855 167 Q CB -0.105 28.685 28.738 0.087 0.000 0.911 167 Q HN 0.118 nan 8.270 nan 0.000 0.438 168 V N 0.207 120.161 119.914 0.067 0.000 2.358 168 V HA -0.222 3.897 4.120 -0.000 0.000 0.246 168 V C 2.012 178.142 176.094 0.061 0.000 1.047 168 V CA 1.429 63.760 62.300 0.053 0.000 1.035 168 V CB -0.487 31.359 31.823 0.040 0.000 0.658 168 V HN 0.334 nan 8.190 nan 0.000 0.452 169 L N -0.752 120.522 121.223 0.085 0.000 2.056 169 L HA -0.137 4.202 4.340 -0.000 0.000 0.207 169 L C 2.371 179.370 176.870 0.216 0.000 1.078 169 L CA 1.577 56.495 54.840 0.130 0.000 0.749 169 L CB -0.492 41.657 42.059 0.150 0.000 0.901 169 L HN 0.252 nan 8.230 nan 0.000 0.433 170 I N -0.291 120.375 120.570 0.160 0.000 2.208 170 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 170 I C 2.812 179.009 176.117 0.134 0.000 1.097 170 I CA 1.021 62.410 61.300 0.147 0.000 1.363 170 I CB -0.248 37.805 38.000 0.087 0.000 1.051 170 I HN 0.215 nan 8.210 nan 0.000 0.413 171 R N 1.150 121.706 120.500 0.093 0.000 2.081 171 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 171 R C 2.274 178.602 176.300 0.047 0.000 1.131 171 R CA 1.992 58.131 56.100 0.065 0.000 0.960 171 R CB -0.670 29.660 30.300 0.050 0.000 0.856 171 R HN 0.204 nan 8.270 nan 0.000 0.436 172 S N -0.451 115.264 115.700 0.024 0.000 2.368 172 S HA -0.147 4.322 4.470 -0.000 0.000 0.225 172 S C 1.696 176.237 174.600 -0.098 0.000 1.030 172 S CA 1.654 59.819 58.200 -0.060 0.000 0.999 172 S CB -0.453 62.671 63.200 -0.127 0.000 0.844 172 S HN 0.553 nan 8.310 nan 0.000 0.459 173 H N 0.422 119.501 119.070 0.015 0.000 2.395 173 H HA 0.098 4.654 4.556 -0.000 0.000 0.299 173 H C 2.020 177.356 175.328 0.012 0.000 1.070 173 H CA 1.008 57.064 56.048 0.012 0.000 1.356 173 H CB -0.226 29.543 29.762 0.012 0.000 1.401 173 H HN 0.157 nan 8.280 nan 0.000 0.524 174 L N 1.303 122.604 121.223 0.130 0.000 2.083 174 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 174 L C 1.501 178.401 176.870 0.050 0.000 1.083 174 L CA 1.778 56.666 54.840 0.079 0.000 0.752 174 L CB -0.344 41.755 42.059 0.067 0.000 0.899 174 L HN 0.249 nan 8.230 nan 0.000 0.433 175 E N -1.128 119.092 120.200 0.033 0.000 2.418 175 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 175 E C 1.715 178.322 176.600 0.011 0.000 1.026 175 E CA 0.387 56.797 56.400 0.016 0.000 0.862 175 E CB -0.026 29.676 29.700 0.003 0.000 0.799 175 E HN 0.599 nan 8.360 nan 0.000 0.518 176 Q N 0.318 120.128 119.800 0.016 0.000 2.451 176 Q HA -0.000 4.340 4.340 -0.000 0.000 0.206 176 Q C 1.061 177.076 176.000 0.024 0.000 0.947 176 Q CA 0.713 56.525 55.803 0.015 0.000 0.937 176 Q CB 0.525 29.274 28.738 0.020 0.000 1.025 176 Q HN 0.300 nan 8.270 nan 0.000 0.511 177 T N -2.090 112.482 114.554 0.029 0.000 2.870 177 T HA 0.303 4.653 4.350 -0.000 0.000 0.277 177 T C 0.543 175.255 174.700 0.020 0.000 1.000 177 T CA -0.808 61.307 62.100 0.025 0.000 0.982 177 T CB 0.717 69.604 68.868 0.031 0.000 1.249 177 T HN 0.255 nan 8.240 nan 0.000 0.589 178 N N -0.338 118.372 118.700 0.017 0.000 2.273 178 N HA 0.398 5.138 4.740 -0.000 0.000 0.231 178 N C 0.365 175.885 175.510 0.018 0.000 1.134 178 N CA -0.872 52.187 53.050 0.015 0.000 0.856 178 N CB 0.517 39.010 38.487 0.010 0.000 1.068 178 N HN 0.716 nan 8.380 nan 0.000 0.510 179 A N 0.651 123.484 122.820 0.022 0.000 2.271 179 A HA 0.263 4.583 4.320 -0.000 0.000 0.288 179 A C 0.369 177.970 177.584 0.029 0.000 1.094 179 A CA -0.548 51.505 52.037 0.026 0.000 0.828 179 A CB 0.723 19.741 19.000 0.031 0.000 1.091 179 A HN 0.199 nan 8.150 nan 0.000 0.493 180 D N -0.515 119.903 120.400 0.031 0.000 2.355 180 D HA 0.111 4.751 4.640 -0.000 0.000 0.206 180 D C 0.157 176.479 176.300 0.037 0.000 1.010 180 D CA 0.798 54.817 54.000 0.030 0.000 0.875 180 D CB 0.612 41.428 40.800 0.026 0.000 0.966 180 D HN 0.525 nan 8.370 nan 0.000 0.512 181 E N -0.411 119.814 120.200 0.042 0.000 2.458 181 E HA 0.669 5.019 4.350 -0.000 0.000 0.278 181 E C -1.444 175.186 176.600 0.050 0.000 1.004 181 E CA -0.864 55.565 56.400 0.048 0.000 0.823 181 E CB 2.853 32.584 29.700 0.052 0.000 1.396 181 E HN -0.053 nan 8.360 nan 0.000 0.463 182 A N 1.242 124.093 122.820 0.052 0.000 2.374 182 A HA 0.588 4.908 4.320 -0.000 0.000 0.317 182 A C -1.186 176.426 177.584 0.048 0.000 1.094 182 A CA -0.630 51.435 52.037 0.048 0.000 0.765 182 A CB 1.070 20.099 19.000 0.048 0.000 1.268 182 A HN 0.337 nan 8.150 nan 0.000 0.438 183 L N 3.390 124.636 121.223 0.038 0.000 2.257 183 L HA 0.526 4.865 4.340 -0.000 0.000 0.290 183 L C -0.978 175.906 176.870 0.023 0.000 1.044 183 L CA -0.040 54.821 54.840 0.035 0.000 0.810 183 L CB 0.713 42.786 42.059 0.023 0.000 1.193 183 L HN 0.454 nan 8.230 nan 0.000 0.425 184 V N 6.552 126.486 119.914 0.034 0.000 2.435 184 V HA 0.474 4.594 4.120 -0.000 0.000 0.290 184 V C 0.452 176.567 176.094 0.034 0.000 1.030 184 V CA -0.653 61.664 62.300 0.029 0.000 0.881 184 V CB 1.996 33.843 31.823 0.040 0.000 0.983 184 V HN 0.624 nan 8.190 nan 0.000 0.445 185 L N 2.192 123.424 121.223 0.016 0.000 2.331 185 L HA 0.623 4.962 4.340 -0.000 0.000 0.268 185 L C -0.024 176.865 176.870 0.030 0.000 1.015 185 L CA -0.836 54.015 54.840 0.019 0.000 0.807 185 L CB 1.471 43.510 42.059 -0.032 0.000 1.293 185 L HN 0.497 nan 8.230 nan 0.000 0.451 186 D N -0.489 119.942 120.400 0.052 0.000 2.377 186 D HA 0.048 4.688 4.640 -0.000 0.000 0.245 186 D C 1.012 177.314 176.300 0.004 0.000 1.196 186 D CA 0.076 54.121 54.000 0.076 0.000 0.962 186 D CB 1.487 42.399 40.800 0.188 0.000 1.127 186 D HN 0.553 nan 8.370 nan 0.000 0.471 187 S N 0.389 116.103 115.700 0.023 0.000 2.474 187 S HA -0.103 4.367 4.470 -0.000 0.000 0.235 187 S C 1.090 175.656 174.600 -0.058 0.000 0.997 187 S CA 0.901 59.095 58.200 -0.010 0.000 0.949 187 S CB -0.121 63.089 63.200 0.016 0.000 0.766 187 S HN 0.529 nan 8.310 nan 0.000 0.517 188 E N 0.227 120.376 120.200 -0.085 0.000 2.481 188 E HA 0.301 4.650 4.350 -0.000 0.000 0.198 188 E C 1.162 177.407 176.600 -0.592 0.000 1.027 188 E CA 0.232 56.492 56.400 -0.234 0.000 0.900 188 E CB 0.313 29.981 29.700 -0.053 0.000 0.993 188 E HN 0.698 nan 8.360 nan 0.000 0.482 189 G N 1.135 109.661 108.800 -0.458 0.000 2.179 189 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 189 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 189 G C -0.303 174.323 174.900 -0.456 0.000 0.990 189 G CA -0.325 44.484 45.100 -0.485 0.000 0.646 189 G HN 0.189 nan 8.290 nan 0.000 0.517 190 W N 0.766 122.068 121.300 0.004 0.000 2.266 190 W HA 0.534 5.194 4.660 -0.000 0.000 0.317 190 W C 0.827 177.357 176.519 0.019 0.000 1.310 190 W CA -1.077 56.278 57.345 0.015 0.000 1.207 190 W CB 0.859 30.337 29.460 0.029 0.000 1.199 190 W HN 0.074 nan 8.180 nan 0.000 0.544 191 V N 4.207 124.271 119.914 0.251 0.000 2.493 191 V HA -0.069 4.051 4.120 -0.000 0.000 0.292 191 V C 0.575 176.794 176.094 0.208 0.000 1.016 191 V CA 0.968 63.361 62.300 0.155 0.000 1.097 191 V CB 0.466 32.332 31.823 0.071 0.000 0.947 191 V HN 0.844 nan 8.190 nan 0.000 0.479 192 T N 4.171 118.814 114.554 0.150 0.000 3.111 192 T HA 0.212 4.562 4.350 -0.000 0.000 0.236 192 T C 0.468 175.228 174.700 0.099 0.000 0.984 192 T CA 0.610 62.786 62.100 0.128 0.000 1.195 192 T CB 0.415 69.347 68.868 0.108 0.000 0.929 192 T HN 0.924 nan 8.240 nan 0.000 0.431 193 E N -1.315 118.937 120.200 0.087 0.000 1.894 193 E HA 0.464 4.814 4.350 -0.000 0.000 0.215 193 E C -1.255 175.388 176.600 0.071 0.000 1.642 193 E CA -0.896 55.548 56.400 0.074 0.000 1.032 193 E CB 0.222 29.952 29.700 0.049 0.000 1.625 193 E HN 0.166 nan 8.360 nan 0.000 0.591 194 C N -0.824 118.515 119.300 0.066 0.000 2.768 194 C HA 0.489 4.948 4.460 -0.000 0.000 0.411 194 C C 1.916 176.942 174.990 0.060 0.000 1.793 194 C CA -0.054 59.002 59.018 0.064 0.000 1.747 194 C CB 1.063 28.844 27.740 0.068 0.000 2.128 194 C HN 0.950 nan 8.230 nan 0.000 0.472 195 C N 0.697 120.034 119.300 0.061 0.000 2.476 195 C HA 0.261 4.720 4.460 -0.000 0.000 0.278 195 C C 1.715 176.745 174.990 0.067 0.000 1.274 195 C CA 1.628 60.684 59.018 0.064 0.000 1.713 195 C CB -1.233 26.546 27.740 0.064 0.000 2.039 195 C HN 0.873 nan 8.230 nan 0.000 0.484 196 A N -0.881 121.979 122.820 0.067 0.000 2.594 196 A HA 0.794 5.114 4.320 -0.000 0.000 0.292 196 A C 0.053 177.676 177.584 0.065 0.000 1.026 196 A CA 0.670 52.750 52.037 0.071 0.000 0.983 196 A CB -0.295 18.752 19.000 0.079 0.000 1.233 196 A HN 0.995 nan 8.150 nan 0.000 0.519 197 A N -0.225 122.633 122.820 0.062 0.000 2.612 197 A HA 0.699 5.019 4.320 -0.000 0.000 0.293 197 A C -0.845 176.778 177.584 0.065 0.000 1.075 197 A CA -0.723 51.355 52.037 0.067 0.000 0.680 197 A CB 0.668 19.714 19.000 0.077 0.000 1.279 197 A HN 0.313 nan 8.150 nan 0.000 0.411 198 N N -0.886 117.857 118.700 0.070 0.000 2.458 198 N HA 0.655 5.395 4.740 -0.000 0.000 0.271 198 N C -0.824 174.728 175.510 0.070 0.000 1.210 198 N CA -0.394 52.680 53.050 0.040 0.000 0.978 198 N CB 1.175 39.664 38.487 0.003 0.000 1.206 198 N HN 0.580 nan 8.380 nan 0.000 0.536 199 L N 0.828 122.052 121.223 0.002 0.000 2.381 199 L HA 0.649 4.989 4.340 -0.000 0.000 0.268 199 L C -1.851 174.973 176.870 -0.076 0.000 0.997 199 L CA -0.377 54.513 54.840 0.084 0.000 0.818 199 L CB 0.920 43.086 42.059 0.177 0.000 1.310 199 L HN 0.455 nan 8.230 nan 0.000 0.416 200 F N 3.096 123.108 119.950 0.105 0.000 2.588 200 F HA 0.693 5.220 4.527 -0.000 0.000 0.310 200 F C -1.202 174.682 175.800 0.140 0.000 1.082 200 F CA -0.128 57.872 58.000 0.001 0.000 0.929 200 F CB 1.852 40.823 39.000 -0.047 0.000 1.254 200 F HN 0.625 nan 8.300 nan 0.000 0.455 201 W N 2.572 123.996 121.300 0.207 0.000 3.296 201 W HA 0.807 5.467 4.660 -0.000 0.000 0.314 201 W C -1.937 174.703 176.519 0.202 0.000 1.238 201 W CA -1.542 55.857 57.345 0.091 0.000 1.193 201 W CB 1.093 30.562 29.460 0.014 0.000 1.383 201 W HN 0.640 nan 8.180 nan 0.000 0.545 202 R N 1.649 122.353 120.500 0.339 0.000 2.740 202 R HA 0.858 5.198 4.340 -0.000 0.000 0.273 202 R C -1.637 174.854 176.300 0.317 0.000 0.998 202 R CA -1.241 55.044 56.100 0.308 0.000 0.900 202 R CB 1.956 32.329 30.300 0.123 0.000 1.223 202 R HN 0.374 nan 8.270 nan 0.000 0.466 203 K N 1.275 121.882 120.400 0.344 0.000 2.545 203 K HA 0.692 5.012 4.320 -0.000 0.000 0.252 203 K C 0.373 177.096 176.600 0.204 0.000 0.948 203 K CA -0.187 56.260 56.287 0.266 0.000 0.827 203 K CB 1.296 33.962 32.500 0.278 0.000 1.128 203 K HN 0.936 nan 8.250 nan 0.000 0.429 204 G N 2.849 111.742 108.800 0.155 0.000 2.536 204 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.277 204 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.277 204 G C 0.380 175.348 174.900 0.113 0.000 1.155 204 G CA 0.319 45.486 45.100 0.112 0.000 0.960 204 G HN 0.757 nan 8.290 nan 0.000 0.544 205 N N -0.068 118.674 118.700 0.071 0.000 2.254 205 N HA 0.251 4.991 4.740 -0.000 0.000 0.190 205 N C 0.328 175.883 175.510 0.075 0.000 1.107 205 N CA 0.510 53.591 53.050 0.050 0.000 0.869 205 N CB 0.339 38.795 38.487 -0.053 0.000 0.983 205 N HN 0.372 nan 8.380 nan 0.000 0.487 206 V N 2.309 122.241 119.914 0.029 0.000 2.407 206 V HA 0.320 4.439 4.120 -0.000 0.000 0.278 206 V C 0.165 176.125 176.094 -0.223 0.000 1.037 206 V CA -0.560 61.655 62.300 -0.140 0.000 0.900 206 V CB 1.491 33.182 31.823 -0.219 0.000 0.983 206 V HN -0.183 nan 8.190 nan 0.000 0.459 207 V N 5.275 124.990 119.914 -0.332 0.000 2.483 207 V HA 0.540 4.659 4.120 -0.000 0.000 0.295 207 V C -0.874 174.897 176.094 -0.538 0.000 1.035 207 V CA -0.707 61.427 62.300 -0.276 0.000 0.896 207 V CB 1.445 33.168 31.823 -0.167 0.000 0.986 207 V HN 0.745 nan 8.190 nan 0.000 0.447 208 Y N 1.375 121.420 120.300 -0.425 0.000 2.485 208 Y HA 0.766 5.315 4.550 -0.000 0.000 0.345 208 Y C 0.454 175.788 175.900 -0.943 0.000 0.998 208 Y CA -0.772 56.874 58.100 -0.758 0.000 1.059 208 Y CB 2.519 40.215 38.460 -1.273 0.000 1.234 208 Y HN 0.700 nan 8.280 nan 0.000 0.461 209 T N 0.259 114.437 114.554 -0.627 0.000 2.956 209 T HA 0.452 4.802 4.350 -0.000 0.000 0.312 209 T C -3.210 171.264 174.700 -0.377 0.000 1.151 209 T CA -2.351 59.359 62.100 -0.650 0.000 1.024 209 T CB 2.067 70.495 68.868 -0.734 0.000 1.140 209 T HN 0.104 nan 8.240 nan 0.000 0.473 210 P HA 0.275 nan 4.420 nan 0.000 0.271 210 P C -0.137 177.122 177.300 -0.068 0.000 1.216 210 P CA -0.502 62.589 63.100 -0.015 0.000 0.776 210 P CB 0.490 32.254 31.700 0.106 0.000 0.881 211 R N 2.640 123.110 120.500 -0.051 0.000 2.491 211 R HA 0.190 4.530 4.340 -0.000 0.000 0.283 211 R C 0.269 176.547 176.300 -0.037 0.000 1.072 211 R CA -0.163 55.899 56.100 -0.063 0.000 1.048 211 R CB 0.185 30.439 30.300 -0.075 0.000 0.983 211 R HN 0.525 nan 8.270 nan 0.000 0.450 212 L N 3.781 124.981 121.223 -0.038 0.000 3.073 212 L HA 0.102 4.442 4.340 -0.000 0.000 0.242 212 L C 0.674 177.537 176.870 -0.011 0.000 1.317 212 L CA -0.139 54.692 54.840 -0.016 0.000 1.081 212 L CB 0.016 42.062 42.059 -0.022 0.000 1.456 212 L HN 0.674 nan 8.230 nan 0.000 0.525 213 D N -1.289 119.100 120.400 -0.019 0.000 2.350 213 D HA -0.087 4.553 4.640 -0.000 0.000 0.213 213 D C 1.331 177.627 176.300 -0.007 0.000 1.031 213 D CA 0.383 54.370 54.000 -0.022 0.000 0.861 213 D CB 0.539 41.314 40.800 -0.041 0.000 0.926 213 D HN 0.265 nan 8.370 nan 0.000 0.520 214 Q N -0.203 119.607 119.800 0.015 0.000 2.342 214 Q HA 0.467 4.807 4.340 -0.000 0.000 0.261 214 Q C 0.421 176.460 176.000 0.065 0.000 0.841 214 Q CA 0.439 56.266 55.803 0.040 0.000 0.969 214 Q CB 2.068 30.839 28.738 0.055 0.000 1.136 214 Q HN 0.333 nan 8.270 nan 0.000 0.528 215 A N -0.690 122.170 122.820 0.065 0.000 2.581 215 A HA 0.719 5.038 4.320 -0.000 0.000 0.290 215 A C -0.412 177.209 177.584 0.061 0.000 1.119 215 A CA -0.080 52.004 52.037 0.077 0.000 0.670 215 A CB 0.885 19.939 19.000 0.090 0.000 1.280 215 A HN 0.282 nan 8.150 nan 0.000 0.425 216 G N -1.840 106.996 108.800 0.060 0.000 2.814 216 G HA2 0.308 4.267 3.960 -0.000 0.000 0.677 216 G HA3 0.308 4.267 3.960 -0.000 0.000 0.677 216 G C -0.621 174.286 174.900 0.011 0.000 1.429 216 G CA -0.333 44.788 45.100 0.036 0.000 0.868 216 G HN 1.802 nan 8.290 nan 0.000 0.553 217 V N 1.043 120.950 119.914 -0.011 0.000 2.435 217 V HA 0.451 4.571 4.120 -0.000 0.000 0.290 217 V C 0.562 176.638 176.094 -0.030 0.000 1.030 217 V CA -0.736 61.541 62.300 -0.038 0.000 0.881 217 V CB 1.765 33.547 31.823 -0.070 0.000 0.983 217 V HN 0.821 nan 8.190 nan 0.000 0.445 218 N N 4.092 122.773 118.700 -0.032 0.000 2.739 218 N HA 0.154 4.894 4.740 -0.000 0.000 0.266 218 N C 0.519 176.011 175.510 -0.029 0.000 1.168 218 N CA 0.122 53.154 53.050 -0.030 0.000 1.055 218 N CB 0.509 38.979 38.487 -0.027 0.000 1.393 218 N HN 0.870 nan 8.380 nan 0.000 0.514 219 G N 1.871 110.659 108.800 -0.019 0.000 2.562 219 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.233 219 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.233 219 G C 1.246 176.144 174.900 -0.003 0.000 1.266 219 G CA -0.458 44.637 45.100 -0.009 0.000 0.852 219 G HN 0.545 nan 8.290 nan 0.000 0.581 220 I N 1.307 121.859 120.570 -0.030 0.000 2.439 220 I HA -0.055 4.115 4.170 -0.000 0.000 0.251 220 I C 2.547 178.665 176.117 0.003 0.000 1.139 220 I CA 0.941 62.199 61.300 -0.070 0.000 1.438 220 I CB -0.077 37.781 38.000 -0.237 0.000 1.085 220 I HN 0.525 nan 8.210 nan 0.000 0.427 221 M N -0.130 119.493 119.600 0.038 0.000 2.288 221 M HA -0.078 4.402 4.480 -0.000 0.000 0.266 221 M C 2.289 178.716 176.300 0.211 0.000 1.072 221 M CA 1.409 56.775 55.300 0.110 0.000 1.132 221 M CB -0.557 32.096 32.600 0.088 0.000 1.386 221 M HN 0.121 nan 8.290 nan 0.000 0.432 222 R N -0.333 120.277 120.500 0.183 0.000 2.070 222 R HA -0.174 4.166 4.340 -0.000 0.000 0.233 222 R C 1.985 178.419 176.300 0.222 0.000 1.137 222 R CA 2.077 58.326 56.100 0.248 0.000 0.945 222 R CB -0.391 29.968 30.300 0.098 0.000 0.845 222 R HN 0.520 nan 8.270 nan 0.000 0.430 223 Q N -0.589 119.288 119.800 0.130 0.000 2.170 223 Q HA -0.186 4.153 4.340 -0.000 0.000 0.203 223 Q C 1.922 177.996 176.000 0.122 0.000 0.976 223 Q CA 1.573 57.433 55.803 0.095 0.000 0.858 223 Q CB -0.199 28.568 28.738 0.048 0.000 0.907 223 Q HN 0.351 nan 8.270 nan 0.000 0.433 224 F N 0.479 120.428 119.950 -0.001 0.000 2.146 224 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 224 F C 2.003 177.787 175.800 -0.026 0.000 1.096 224 F CA 0.906 58.891 58.000 -0.025 0.000 1.275 224 F CB -0.263 38.712 39.000 -0.043 0.000 1.008 224 F HN 0.032 nan 8.300 nan 0.000 0.480 225 C N 0.464 119.789 119.300 0.040 0.000 2.435 225 C HA -0.089 4.371 4.460 -0.000 0.000 0.279 225 C C 2.829 177.742 174.990 -0.128 0.000 1.321 225 C CA 0.753 59.687 59.018 -0.140 0.000 1.752 225 C CB -1.308 26.314 27.740 -0.196 0.000 1.959 225 C HN 0.504 nan 8.230 nan 0.000 0.500 226 I N 0.264 120.855 120.570 0.034 0.000 2.315 226 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 226 I C 2.708 178.790 176.117 -0.058 0.000 1.117 226 I CA 1.139 62.465 61.300 0.044 0.000 1.404 226 I CB -0.449 37.598 38.000 0.079 0.000 1.071 226 I HN 0.259 nan 8.210 nan 0.000 0.419 227 R N 0.665 121.093 120.500 -0.120 0.000 2.096 227 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 227 R C 2.202 178.383 176.300 -0.198 0.000 1.127 227 R CA 1.229 57.233 56.100 -0.160 0.000 0.968 227 R CB -0.714 29.464 30.300 -0.203 0.000 0.861 227 R HN 0.399 nan 8.270 nan 0.000 0.440 228 L N 0.201 121.250 121.223 -0.290 0.000 2.023 228 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 228 L C 2.431 179.276 176.870 -0.042 0.000 1.073 228 L CA 1.045 55.751 54.840 -0.224 0.000 0.745 228 L CB -0.538 41.319 42.059 -0.336 0.000 0.900 228 L HN 0.101 nan 8.230 nan 0.000 0.435 229 L N -0.257 120.937 121.223 -0.048 0.000 2.191 229 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 229 L C 2.809 179.674 176.870 -0.008 0.000 1.103 229 L CA 0.785 55.623 54.840 -0.003 0.000 0.769 229 L CB -0.659 41.355 42.059 -0.075 0.000 0.908 229 L HN 0.246 nan 8.230 nan 0.000 0.438 230 A N 0.712 123.512 122.820 -0.033 0.000 1.855 230 A HA -0.235 4.085 4.320 -0.000 0.000 0.215 230 A C 2.262 179.829 177.584 -0.029 0.000 1.191 230 A CA 1.563 53.580 52.037 -0.034 0.000 0.613 230 A CB -0.543 18.431 19.000 -0.043 0.000 0.829 230 A HN 0.589 nan 8.150 nan 0.000 0.442 231 Q N 0.528 120.310 119.800 -0.029 0.000 2.297 231 Q HA -0.008 4.332 4.340 -0.000 0.000 0.204 231 Q C 1.268 177.263 176.000 -0.008 0.000 0.962 231 Q CA 0.982 56.771 55.803 -0.023 0.000 0.879 231 Q CB -0.565 28.155 28.738 -0.029 0.000 0.947 231 Q HN 0.604 nan 8.270 nan 0.000 0.462 232 S N -0.178 115.533 115.700 0.018 0.000 2.641 232 S HA 0.150 4.619 4.470 -0.000 0.000 0.261 232 S C 0.897 175.466 174.600 -0.052 0.000 1.257 232 S CA -0.127 58.082 58.200 0.015 0.000 0.983 232 S CB 1.400 64.652 63.200 0.086 0.000 0.990 232 S HN 0.198 nan 8.310 nan 0.000 0.572 233 S N -0.420 115.192 115.700 -0.147 0.000 2.489 233 S HA 0.179 4.648 4.470 -0.000 0.000 0.228 233 S C -0.201 174.262 174.600 -0.229 0.000 0.995 233 S CA 0.140 58.212 58.200 -0.214 0.000 0.934 233 S CB -0.603 62.413 63.200 -0.307 0.000 0.771 233 S HN 0.593 nan 8.310 nan 0.000 0.522 234 Y N 1.838 122.011 120.300 -0.212 0.000 2.379 234 Y HA 0.315 4.865 4.550 -0.000 0.000 0.337 234 Y C 0.749 176.557 175.900 -0.152 0.000 1.238 234 Y CA -0.329 57.658 58.100 -0.189 0.000 1.405 234 Y CB 0.395 38.723 38.460 -0.221 0.000 1.310 234 Y HN 0.086 nan 8.280 nan 0.000 0.569 235 Q N 1.830 121.643 119.800 0.022 0.000 2.230 235 Q HA 0.517 4.857 4.340 -0.000 0.000 0.253 235 Q C -1.510 174.422 176.000 -0.112 0.000 0.919 235 Q CA -0.683 55.084 55.803 -0.060 0.000 0.908 235 Q CB 1.561 30.245 28.738 -0.090 0.000 1.245 235 Q HN 0.479 nan 8.270 nan 0.000 0.437 236 L N 2.500 123.650 121.223 -0.123 0.000 2.362 236 L HA 0.715 5.055 4.340 -0.000 0.000 0.275 236 L C -1.687 175.074 176.870 -0.182 0.000 0.998 236 L CA -0.635 54.114 54.840 -0.152 0.000 0.820 236 L CB 1.938 43.957 42.059 -0.067 0.000 1.270 236 L HN 0.471 nan 8.230 nan 0.000 0.415 237 V N 3.879 123.631 119.914 -0.270 0.000 2.709 237 V HA 0.450 4.570 4.120 -0.000 0.000 0.308 237 V C -0.501 175.501 176.094 -0.155 0.000 1.062 237 V CA -0.697 61.482 62.300 -0.203 0.000 0.901 237 V CB 1.834 33.522 31.823 -0.226 0.000 1.003 237 V HN 0.750 nan 8.190 nan 0.000 0.425 238 E N 2.845 122.983 120.200 -0.102 0.000 2.014 238 E HA 0.521 4.870 4.350 -0.000 0.000 0.275 238 E C -0.499 176.067 176.600 -0.057 0.000 0.997 238 E CA -0.262 56.076 56.400 -0.103 0.000 0.804 238 E CB 1.443 31.087 29.700 -0.094 0.000 1.090 238 E HN 0.684 nan 8.360 nan 0.000 0.401 239 V N 1.023 120.919 119.914 -0.030 0.000 3.177 239 V HA 0.496 4.616 4.120 -0.000 0.000 0.319 239 V C -0.528 175.568 176.094 0.004 0.000 1.125 239 V CA -0.918 61.394 62.300 0.020 0.000 1.029 239 V CB 1.835 33.739 31.823 0.135 0.000 1.119 239 V HN 0.617 nan 8.190 nan 0.000 0.452 240 Q N 0.826 120.599 119.800 -0.045 0.000 2.401 240 Q HA 0.730 5.070 4.340 -0.000 0.000 0.260 240 Q C -0.803 175.193 176.000 -0.006 0.000 1.034 240 Q CA -0.463 55.242 55.803 -0.163 0.000 0.737 240 Q CB 1.264 29.680 28.738 -0.537 0.000 1.227 240 Q HN 1.263 nan 8.270 nan 0.000 0.488 241 A N 2.323 125.306 122.820 0.272 0.000 2.401 241 A HA 0.739 5.058 4.320 -0.000 0.000 0.310 241 A C -0.270 177.558 177.584 0.407 0.000 1.075 241 A CA -0.580 51.662 52.037 0.342 0.000 0.746 241 A CB 1.588 20.784 19.000 0.327 0.000 1.277 241 A HN 0.797 nan 8.150 nan 0.000 0.425 242 S N 1.135 117.014 115.700 0.299 0.000 2.634 242 S HA 0.364 4.834 4.470 -0.000 0.000 0.261 242 S C 1.177 175.755 174.600 -0.037 0.000 1.271 242 S CA -0.391 57.870 58.200 0.102 0.000 0.985 242 S CB 0.390 63.609 63.200 0.032 0.000 0.968 242 S HN 0.778 nan 8.310 nan 0.000 0.568 243 L N 0.817 121.986 121.223 -0.091 0.000 2.012 243 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 243 L C 2.758 179.537 176.870 -0.151 0.000 1.073 243 L CA 1.963 56.724 54.840 -0.132 0.000 0.748 243 L CB -0.679 41.315 42.059 -0.108 0.000 0.891 243 L HN 0.848 nan 8.230 nan 0.000 0.431 244 E N -0.287 119.849 120.200 -0.107 0.000 2.153 244 E HA -0.322 4.028 4.350 -0.000 0.000 0.194 244 E C 1.782 178.317 176.600 -0.108 0.000 0.988 244 E CA 1.369 57.714 56.400 -0.092 0.000 0.811 244 E CB -0.471 29.192 29.700 -0.060 0.000 0.746 244 E HN 0.637 nan 8.360 nan 0.000 0.466 245 E N 1.295 121.427 120.200 -0.113 0.000 2.072 245 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 245 E C 2.078 178.508 176.600 -0.284 0.000 0.985 245 E CA 1.443 57.771 56.400 -0.120 0.000 0.801 245 E CB 0.103 29.779 29.700 -0.040 0.000 0.750 245 E HN 0.293 nan 8.360 nan 0.000 0.452 246 S N -0.028 115.351 115.700 -0.534 0.000 2.461 246 S HA -0.001 4.469 4.470 -0.000 0.000 0.228 246 S C 1.808 176.068 174.600 -0.567 0.000 1.005 246 S CA 0.220 57.747 58.200 -1.122 0.000 0.942 246 S CB -0.158 62.091 63.200 -1.584 0.000 0.776 246 S HN 0.281 nan 8.310 nan 0.000 0.514 247 L N 0.538 121.603 121.223 -0.263 0.000 2.599 247 L HA 0.215 4.555 4.340 -0.000 0.000 0.230 247 L C 1.839 178.713 176.870 0.007 0.000 1.141 247 L CA 0.429 55.232 54.840 -0.061 0.000 0.877 247 L CB -0.282 41.731 42.059 -0.076 0.000 1.009 247 L HN 0.417 nan 8.230 nan 0.000 0.447 248 Q N -0.144 119.642 119.800 -0.024 0.000 2.188 248 Q HA 0.287 4.626 4.340 -0.000 0.000 0.212 248 Q C 0.561 176.630 176.000 0.114 0.000 0.846 248 Q CA -0.366 55.459 55.803 0.038 0.000 0.989 248 Q CB 0.915 29.658 28.738 0.008 0.000 1.114 248 Q HN 0.392 nan 8.270 nan 0.000 0.488 249 A N 0.532 123.452 122.820 0.167 0.000 2.304 249 A HA 0.110 4.430 4.320 -0.000 0.000 0.271 249 A C 0.363 178.119 177.584 0.286 0.000 1.091 249 A CA -0.341 51.843 52.037 0.245 0.000 0.812 249 A CB 0.464 19.613 19.000 0.248 0.000 1.056 249 A HN 0.122 nan 8.150 nan 0.000 0.489 250 D N -0.492 120.049 120.400 0.236 0.000 2.305 250 D HA 0.064 4.704 4.640 -0.000 0.000 0.206 250 D C 0.443 176.862 176.300 0.199 0.000 0.974 250 D CA 1.071 55.206 54.000 0.224 0.000 0.871 250 D CB 0.550 41.454 40.800 0.173 0.000 0.947 250 D HN 0.727 nan 8.370 nan 0.000 0.516 251 E N -0.464 119.769 120.200 0.055 0.000 2.407 251 E HA 0.445 4.795 4.350 -0.000 0.000 0.279 251 E C -1.728 174.684 176.600 -0.314 0.000 1.012 251 E CA -0.551 55.770 56.400 -0.132 0.000 0.800 251 E CB 2.246 31.956 29.700 0.016 0.000 1.276 251 E HN -0.193 nan 8.360 nan 0.000 0.452 252 M N 2.778 122.102 119.600 -0.460 0.000 2.378 252 M HA 0.452 4.932 4.480 -0.000 0.000 0.289 252 M C -1.947 174.295 176.300 -0.096 0.000 1.136 252 M CA -0.775 54.350 55.300 -0.291 0.000 0.917 252 M CB 2.239 34.477 32.600 -0.603 0.000 1.669 252 M HN 0.340 nan 8.290 nan 0.000 0.461 253 V N 4.550 124.501 119.914 0.061 0.000 2.709 253 V HA 0.569 4.689 4.120 -0.000 0.000 0.308 253 V C -1.073 175.123 176.094 0.170 0.000 1.062 253 V CA -0.705 61.650 62.300 0.092 0.000 0.901 253 V CB 2.329 34.209 31.823 0.096 0.000 1.003 253 V HN 0.675 nan 8.190 nan 0.000 0.425 254 I N 4.689 125.332 120.570 0.121 0.000 2.460 254 I HA 0.758 4.928 4.170 -0.000 0.000 0.298 254 I C -0.046 176.159 176.117 0.147 0.000 0.989 254 I CA -0.024 61.357 61.300 0.136 0.000 1.173 254 I CB 1.567 39.617 38.000 0.083 0.000 1.338 254 I HN 0.924 nan 8.210 nan 0.000 0.456 255 C N 4.293 123.692 119.300 0.165 0.000 3.173 255 C HA 0.986 5.445 4.460 -0.000 0.000 0.310 255 C C -1.057 174.005 174.990 0.120 0.000 1.306 255 C CA -0.580 58.529 59.018 0.152 0.000 1.426 255 C CB 1.256 29.120 27.740 0.206 0.000 1.800 255 C HN 0.958 nan 8.230 nan 0.000 0.470 256 N N 0.249 119.007 118.700 0.096 0.000 3.348 256 N HA 0.511 5.250 4.740 -0.000 0.000 0.233 256 N C 0.175 175.720 175.510 0.059 0.000 1.440 256 N CA -0.086 53.008 53.050 0.074 0.000 0.887 256 N CB 0.913 39.440 38.487 0.067 0.000 1.410 256 N HN 1.431 nan 8.380 nan 0.000 0.502 257 A N -0.269 122.586 122.820 0.058 0.000 1.986 257 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 257 A C 1.391 179.002 177.584 0.045 0.000 1.171 257 A CA 1.477 53.551 52.037 0.061 0.000 0.640 257 A CB -0.682 18.408 19.000 0.151 0.000 0.811 257 A HN 0.540 nan 8.150 nan 0.000 0.451 258 L N -0.945 120.306 121.223 0.046 0.000 2.354 258 L HA 0.027 4.367 4.340 -0.000 0.000 0.212 258 L C 2.535 179.425 176.870 0.034 0.000 1.091 258 L CA 1.172 56.033 54.840 0.035 0.000 0.828 258 L CB -1.501 40.581 42.059 0.037 0.000 0.973 258 L HN 0.538 nan 8.230 nan 0.000 0.461 259 M N 0.781 120.408 119.600 0.044 0.000 2.081 259 M HA -0.043 4.437 4.480 -0.000 0.000 0.261 259 M C -0.157 176.175 176.300 0.053 0.000 1.075 259 M CA 1.702 57.032 55.300 0.050 0.000 1.133 259 M CB -1.985 30.651 32.600 0.061 0.000 1.330 259 M HN 0.066 nan 8.290 nan 0.000 0.414 260 P HA 0.162 nan 4.420 nan 0.000 0.245 260 P C -0.071 177.281 177.300 0.087 0.000 1.199 260 P CA 0.721 63.852 63.100 0.052 0.000 0.807 260 P CB 0.373 32.082 31.700 0.015 0.000 1.002 261 V N -2.928 117.059 119.914 0.123 0.000 2.789 261 V HA 0.804 4.924 4.120 -0.000 0.000 0.311 261 V C -0.804 175.410 176.094 0.200 0.000 1.073 261 V CA -1.194 61.213 62.300 0.178 0.000 0.921 261 V CB 2.213 34.164 31.823 0.212 0.000 1.009 261 V HN -0.163 nan 8.190 nan 0.000 0.426 262 M N 5.423 125.076 119.600 0.088 0.000 2.386 262 M HA 0.720 5.200 4.480 -0.000 0.000 0.293 262 M C -3.015 173.121 176.300 -0.273 0.000 1.120 262 M CA -1.925 53.320 55.300 -0.092 0.000 0.909 262 M CB 3.323 35.908 32.600 -0.026 0.000 1.661 262 M HN 0.637 nan 8.290 nan 0.000 0.452 263 P HA 0.281 nan 4.420 nan 0.000 0.285 263 P C -1.230 175.952 177.300 -0.196 0.000 1.259 263 P CA -0.386 62.400 63.100 -0.523 0.000 0.794 263 P CB 1.027 32.239 31.700 -0.813 0.000 0.940 264 V N 4.080 123.941 119.914 -0.088 0.000 2.407 264 V HA 0.070 4.190 4.120 -0.000 0.000 0.278 264 V C 1.447 177.626 176.094 0.143 0.000 1.037 264 V CA -0.085 62.229 62.300 0.024 0.000 0.900 264 V CB 0.768 32.606 31.823 0.025 0.000 0.983 264 V HN 0.723 nan 8.190 nan 0.000 0.459 265 C N 3.343 122.734 119.300 0.153 0.000 2.507 265 C HA 0.602 5.062 4.460 -0.000 0.000 0.280 265 C C 1.123 176.239 174.990 0.210 0.000 1.345 265 C CA 0.526 59.643 59.018 0.166 0.000 1.736 265 C CB -0.626 27.158 27.740 0.074 0.000 2.060 265 C HN 0.950 nan 8.230 nan 0.000 0.498 266 A N -1.743 121.199 122.820 0.203 0.000 2.610 266 A HA 0.588 4.908 4.320 -0.000 0.000 0.291 266 A C -1.472 176.188 177.584 0.126 0.000 1.086 266 A CA -0.166 51.894 52.037 0.039 0.000 0.677 266 A CB 0.493 19.465 19.000 -0.046 0.000 1.278 266 A HN 0.339 nan 8.150 nan 0.000 0.414 267 C N 1.860 121.168 119.300 0.014 0.000 3.188 267 C HA 0.656 5.116 4.460 -0.000 0.000 0.230 267 C C 1.217 176.195 174.990 -0.021 0.000 1.239 267 C CA 1.036 60.102 59.018 0.081 0.000 1.494 267 C CB -1.365 26.499 27.740 0.207 0.000 1.798 267 C HN 2.718 nan 8.230 nan 0.000 0.458 268 G N 4.112 112.899 108.800 -0.022 0.000 2.559 268 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.282 268 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.282 268 G C 0.168 175.028 174.900 -0.067 0.000 1.177 268 G CA 0.571 45.649 45.100 -0.037 0.000 0.960 268 G HN 0.583 nan 8.290 nan 0.000 0.540 269 D N 1.480 121.833 120.400 -0.077 0.000 2.889 269 D HA 0.427 5.067 4.640 -0.000 0.000 0.243 269 D C -0.228 175.993 176.300 -0.132 0.000 1.270 269 D CA 0.499 54.446 54.000 -0.089 0.000 0.838 269 D CB 0.957 41.717 40.800 -0.067 0.000 1.040 269 D HN 0.301 nan 8.370 nan 0.000 0.480 270 V N 0.564 120.355 119.914 -0.204 0.000 2.624 270 V HA 0.101 4.221 4.120 -0.000 0.000 0.294 270 V C -0.093 175.668 176.094 -0.555 0.000 1.077 270 V CA -0.724 61.376 62.300 -0.332 0.000 0.905 270 V CB 2.090 33.705 31.823 -0.348 0.000 1.025 270 V HN 0.022 nan 8.190 nan 0.000 0.440 271 S N 3.994 119.422 115.700 -0.453 0.000 2.616 271 S HA 0.835 5.304 4.470 -0.000 0.000 0.277 271 S C -0.991 173.275 174.600 -0.557 0.000 1.234 271 S CA -0.223 57.722 58.200 -0.426 0.000 1.028 271 S CB 0.602 63.696 63.200 -0.177 0.000 0.988 271 S HN 0.355 nan 8.310 nan 0.000 0.522 272 F N 1.582 121.542 119.950 0.017 0.000 2.495 272 F HA 0.468 4.995 4.527 -0.000 0.000 0.327 272 F C 1.252 177.072 175.800 0.034 0.000 1.103 272 F CA -0.651 57.368 58.000 0.031 0.000 0.949 272 F CB 1.932 40.956 39.000 0.040 0.000 1.142 272 F HN 0.562 nan 8.300 nan 0.000 0.457 273 S N 0.347 116.188 115.700 0.235 0.000 2.384 273 S HA 0.004 4.474 4.470 -0.000 0.000 0.217 273 S C 0.856 175.538 174.600 0.137 0.000 1.041 273 S CA 0.492 58.780 58.200 0.146 0.000 0.948 273 S CB -0.089 63.178 63.200 0.111 0.000 0.872 273 S HN 0.678 nan 8.310 nan 0.000 0.512 279 T N 0.501 115.148 114.554 0.155 0.000 2.701 279 T HA -0.101 4.249 4.350 -0.000 0.000 0.263 279 T C 1.915 176.715 174.700 0.167 0.000 1.040 279 T CA 1.519 63.714 62.100 0.157 0.000 1.147 279 T CB -0.213 68.752 68.868 0.162 0.000 0.865 279 T HN 0.431 nan 8.240 nan 0.000 0.426 280 L N 0.384 121.670 121.223 0.105 0.000 2.083 280 L HA -0.103 4.236 4.340 -0.000 0.000 0.209 280 L C 2.307 179.202 176.870 0.041 0.000 1.083 280 L CA 1.942 56.757 54.840 -0.042 0.000 0.752 280 L CB -0.802 41.120 42.059 -0.228 0.000 0.899 280 L HN 0.345 nan 8.230 nan 0.000 0.433 281 Y N 1.405 121.697 120.300 -0.013 0.000 2.181 281 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 281 Y C 2.449 178.354 175.900 0.009 0.000 1.146 281 Y CA 2.021 60.112 58.100 -0.016 0.000 1.164 281 Y CB -0.291 38.169 38.460 -0.001 0.000 0.982 281 Y HN 0.303 nan 8.280 nan 0.000 0.515 282 E N -1.213 118.877 120.200 -0.182 0.000 2.204 282 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 282 E C 1.702 178.216 176.600 -0.142 0.000 0.989 282 E CA 1.118 57.379 56.400 -0.232 0.000 0.824 282 E CB -0.394 29.301 29.700 -0.008 0.000 0.756 282 E HN 0.639 nan 8.360 nan 0.000 0.477 283 Y N 1.728 121.941 120.300 -0.144 0.000 2.109 283 Y HA -0.185 4.365 4.550 -0.000 0.000 0.281 283 Y C 1.918 177.732 175.900 -0.144 0.000 1.113 283 Y CA 1.539 59.586 58.100 -0.088 0.000 1.098 283 Y CB -0.382 38.078 38.460 0.001 0.000 0.996 283 Y HN -0.035 nan 8.280 nan 0.000 0.485 284 L N 0.550 121.473 121.223 -0.500 0.000 2.291 284 L HA 0.241 4.580 4.340 -0.000 0.000 0.214 284 L C 2.401 179.065 176.870 -0.344 0.000 1.120 284 L CA 1.366 55.880 54.840 -0.543 0.000 0.799 284 L CB -2.102 39.735 42.059 -0.370 0.000 0.925 284 L HN 0.216 nan 8.230 nan 0.000 0.446 285 A N 1.162 123.752 122.820 -0.384 0.000 1.873 285 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 285 A C 0.499 177.960 177.584 -0.204 0.000 1.193 285 A CA 2.090 53.928 52.037 -0.332 0.000 0.629 285 A CB -1.996 16.598 19.000 -0.676 0.000 0.826 285 A HN 0.449 nan 8.150 nan 0.000 0.447 286 P HA -0.070 nan 4.420 nan 0.000 0.219 286 P C 1.265 178.502 177.300 -0.105 0.000 1.150 286 P CA 0.757 63.777 63.100 -0.134 0.000 0.814 286 P CB -0.124 31.498 31.700 -0.130 0.000 0.787 287 L N -1.984 119.149 121.223 -0.151 0.000 2.240 287 L HA -0.082 4.258 4.340 -0.000 0.000 0.211 287 L C 2.134 179.051 176.870 0.079 0.000 1.106 287 L CA 0.995 55.782 54.840 -0.087 0.000 0.793 287 L CB -0.959 40.958 42.059 -0.235 0.000 0.927 287 L HN 0.071 nan 8.230 nan 0.000 0.446 288 C N -0.579 118.749 119.300 0.046 0.000 2.492 288 C HA -0.005 4.455 4.460 -0.000 0.000 0.279 288 C C 1.720 176.694 174.990 -0.027 0.000 1.335 288 C CA -0.356 58.726 59.018 0.106 0.000 1.734 288 C CB -0.159 27.623 27.740 0.070 0.000 2.027 288 C HN 0.437 nan 8.230 nan 0.000 0.496 289 E N 0.000 120.182 120.200 -0.030 0.000 2.725 289 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 289 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 289 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440