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 1mcn_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.710 31.700 0.016 0.000 0.726 2 S N -2.136 113.583 115.700 0.030 0.000 3.556 2 S HA 0.483 4.953 4.470 -0.000 0.000 0.136 2 S C 0.152 174.784 174.600 0.053 0.000 0.816 2 S CA 0.444 58.667 58.200 0.039 0.000 1.420 2 S CB -0.274 62.946 63.200 0.034 0.000 1.235 2 S HN 0.965 nan 8.310 nan 0.000 0.338 3 A N 1.999 124.850 122.820 0.051 0.000 2.384 3 A HA 0.847 5.167 4.320 -0.000 0.000 0.312 3 A C -0.633 176.985 177.584 0.056 0.000 1.113 3 A CA -0.700 51.375 52.037 0.063 0.000 0.779 3 A CB 0.974 20.010 19.000 0.060 0.000 1.307 3 A HN 0.324 nan 8.150 nan 0.000 0.436 4 L N -0.126 121.137 121.223 0.067 0.000 2.421 4 L HA 0.701 5.041 4.340 -0.000 0.000 0.267 4 L C -0.015 176.895 176.870 0.067 0.000 1.036 4 L CA -0.353 54.518 54.840 0.052 0.000 0.829 4 L CB 1.358 43.435 42.059 0.030 0.000 1.437 4 L HN 0.726 nan 8.230 nan 0.000 0.488 5 T N 1.077 115.670 114.554 0.065 0.000 2.881 5 T HA 0.558 4.908 4.350 -0.000 0.000 0.291 5 T C -0.634 174.119 174.700 0.088 0.000 0.990 5 T CA -0.552 61.591 62.100 0.072 0.000 0.976 5 T CB 1.953 70.856 68.868 0.058 0.000 0.970 5 T HN 0.417 nan 8.240 nan 0.000 0.438 6 Q N 2.429 122.286 119.800 0.095 0.000 2.416 6 Q HA 0.492 4.832 4.340 -0.000 0.000 0.281 6 Q C -2.711 173.339 176.000 0.085 0.000 1.067 6 Q CA -2.235 53.636 55.803 0.112 0.000 0.809 6 Q CB 2.637 31.460 28.738 0.142 0.000 1.418 6 Q HN 0.371 nan 8.270 nan 0.000 0.411 7 P HA 0.198 nan 4.420 nan 0.000 0.278 7 P C -2.439 174.894 177.300 0.054 0.000 1.238 7 P CA -1.508 61.627 63.100 0.058 0.000 0.794 7 P CB 0.992 32.722 31.700 0.049 0.000 0.955 8 P HA -0.024 nan 4.420 nan 0.000 0.229 8 P C 0.070 177.395 177.300 0.042 0.000 1.160 8 P CA 1.086 64.210 63.100 0.041 0.000 0.777 8 P CB 0.202 31.925 31.700 0.038 0.000 0.814 9 S N -1.536 114.189 115.700 0.041 0.000 2.732 9 S HA 0.839 5.308 4.470 -0.000 0.000 0.293 9 S C -0.946 173.672 174.600 0.030 0.000 1.159 9 S CA -0.776 57.449 58.200 0.041 0.000 0.847 9 S CB 1.968 65.189 63.200 0.037 0.000 1.169 9 S HN 0.010 nan 8.310 nan 0.000 0.501 10 A N 1.334 124.169 122.820 0.025 0.000 2.364 10 A HA 0.573 4.893 4.320 -0.000 0.000 0.303 10 A C -0.538 177.047 177.584 0.002 0.000 1.078 10 A CA -0.607 51.428 52.037 -0.003 0.000 0.970 10 A CB -0.043 18.933 19.000 -0.040 0.000 1.497 10 A HN 1.296 nan 8.150 nan 0.000 0.376 11 S N 0.993 116.695 115.700 0.004 0.000 2.422 11 S HA 0.773 5.243 4.470 -0.000 0.000 0.298 11 S C 0.230 174.824 174.600 -0.010 0.000 1.118 11 S CA -0.044 58.161 58.200 0.008 0.000 1.083 11 S CB 1.420 64.630 63.200 0.018 0.000 0.971 11 S HN 1.947 nan 8.310 nan 0.000 0.478 12 G N 1.844 110.634 108.800 -0.016 0.000 2.733 12 G HA2 0.526 4.485 3.960 -0.000 0.000 0.289 12 G HA3 0.526 4.485 3.960 -0.000 0.000 0.289 12 G C -0.789 174.096 174.900 -0.026 0.000 1.473 12 G CA -0.763 44.317 45.100 -0.032 0.000 1.123 12 G HN 0.669 nan 8.290 nan 0.000 0.544 13 S N 2.778 118.465 115.700 -0.022 0.000 2.562 13 S HA 0.343 4.813 4.470 -0.000 0.000 0.275 13 S C 0.698 175.279 174.600 -0.033 0.000 1.281 13 S CA -0.787 57.402 58.200 -0.019 0.000 1.045 13 S CB 1.505 64.699 63.200 -0.010 0.000 0.962 13 S HN 0.723 nan 8.310 nan 0.000 0.503 14 L N 3.122 124.325 121.223 -0.034 0.000 3.176 14 L HA -0.188 4.152 4.340 -0.000 0.000 0.334 14 L C 1.360 178.204 176.870 -0.044 0.000 1.074 14 L CA 2.300 57.115 54.840 -0.042 0.000 0.865 14 L CB -1.682 40.356 42.059 -0.035 0.000 1.320 14 L HN 1.192 nan 8.230 nan 0.000 0.553 15 G N 3.142 111.908 108.800 -0.057 0.000 5.353 15 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.283 15 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.283 15 G C 0.861 175.726 174.900 -0.058 0.000 1.457 15 G CA 0.654 45.720 45.100 -0.056 0.000 0.951 15 G HN 0.772 nan 8.290 nan 0.000 0.731 16 Q N 0.935 120.707 119.800 -0.047 0.000 2.305 16 Q HA -0.217 4.123 4.340 -0.000 0.000 0.219 16 Q C 0.750 176.717 176.000 -0.054 0.000 1.024 16 Q CA 2.766 58.544 55.803 -0.043 0.000 0.958 16 Q CB -0.470 28.247 28.738 -0.034 0.000 1.005 16 Q HN 1.749 nan 8.270 nan 0.000 0.418 17 S N -2.893 112.765 115.700 -0.070 0.000 3.162 17 S HA -0.045 4.425 4.470 -0.000 0.000 0.837 17 S C -1.111 173.432 174.600 -0.094 0.000 1.008 17 S CA 0.067 58.212 58.200 -0.091 0.000 1.262 17 S CB -0.311 62.837 63.200 -0.087 0.000 0.884 17 S HN 0.379 nan 8.310 nan 0.000 0.257 18 V N 2.309 122.147 119.914 -0.127 0.000 3.160 18 V HA 0.960 5.080 4.120 -0.000 0.000 0.310 18 V C -0.594 175.402 176.094 -0.164 0.000 1.181 18 V CA -0.086 62.132 62.300 -0.136 0.000 1.047 18 V CB 2.679 34.412 31.823 -0.150 0.000 1.068 18 V HN 1.088 nan 8.190 nan 0.000 0.441 19 T N 3.243 117.701 114.554 -0.161 0.000 3.291 19 T HA 0.552 4.902 4.350 -0.000 0.000 0.344 19 T C -1.437 173.173 174.700 -0.149 0.000 1.293 19 T CA -0.231 61.769 62.100 -0.166 0.000 1.108 19 T CB 1.256 70.058 68.868 -0.109 0.000 1.231 19 T HN 0.344 nan 8.240 nan 0.000 0.474 20 I N 2.601 123.053 120.570 -0.196 0.000 2.562 20 I HA 0.611 4.781 4.170 -0.000 0.000 0.301 20 I C 0.515 176.658 176.117 0.044 0.000 1.003 20 I CA -0.520 60.718 61.300 -0.104 0.000 1.127 20 I CB 2.021 39.887 38.000 -0.224 0.000 1.304 20 I HN 0.660 nan 8.210 nan 0.000 0.446 21 S N 4.143 119.930 115.700 0.145 0.000 2.489 21 S HA 0.568 5.038 4.470 -0.000 0.000 0.291 21 S C -0.606 174.194 174.600 0.334 0.000 1.151 21 S CA -0.648 57.679 58.200 0.211 0.000 1.082 21 S CB 1.335 64.609 63.200 0.123 0.000 1.019 21 S HN 0.801 nan 8.310 nan 0.000 0.492 22 c N 4.646 123.456 118.600 0.350 0.000 2.293 22 c HA 0.772 5.342 4.570 -0.000 0.000 0.323 22 c C -0.287 173.864 174.090 0.102 0.000 1.240 22 c CA -0.081 56.350 56.329 0.169 0.000 1.497 22 c CB -0.485 41.987 42.510 -0.064 0.000 2.171 22 c HN 0.976 nan 8.230 nan 0.000 0.465 23 T N 5.008 119.608 114.554 0.077 0.000 2.812 23 T HA 0.703 5.053 4.350 -0.000 0.000 0.282 23 T C 0.577 175.302 174.700 0.042 0.000 0.990 23 T CA -0.135 62.000 62.100 0.058 0.000 0.960 23 T CB 1.762 70.666 68.868 0.060 0.000 0.948 23 T HN 0.932 nan 8.240 nan 0.000 0.438 24 G N 1.855 110.676 108.800 0.035 0.000 3.387 24 G HA2 0.792 4.752 3.960 -0.000 0.000 0.194 24 G HA3 0.792 4.752 3.960 -0.000 0.000 0.194 24 G C -0.270 174.650 174.900 0.033 0.000 1.417 24 G CA -0.186 44.932 45.100 0.031 0.000 0.777 24 G HN 0.948 nan 8.290 nan 0.000 0.721 25 T N -3.431 111.144 114.554 0.035 0.000 2.816 25 T HA 0.485 4.835 4.350 -0.000 0.000 0.299 25 T C 1.007 175.734 174.700 0.044 0.000 1.230 25 T CA 0.519 62.640 62.100 0.034 0.000 1.007 25 T CB 1.291 70.176 68.868 0.028 0.000 1.289 25 T HN 0.233 nan 8.240 nan 0.000 0.508 26 S N 1.012 116.731 115.700 0.032 0.000 2.408 26 S HA -0.204 4.266 4.470 -0.000 0.000 0.241 26 S C 2.056 176.685 174.600 0.048 0.000 1.080 26 S CA 2.208 60.423 58.200 0.025 0.000 1.109 26 S CB -0.949 62.253 63.200 0.004 0.000 0.966 26 S HN 0.786 nan 8.310 nan 0.000 0.449 27 S N 1.097 116.833 115.700 0.060 0.000 2.584 27 S HA -0.100 4.370 4.470 -0.000 0.000 0.240 27 S C 1.140 175.882 174.600 0.236 0.000 0.975 27 S CA 1.398 59.661 58.200 0.105 0.000 0.949 27 S CB -0.316 62.917 63.200 0.055 0.000 0.761 27 S HN 0.872 nan 8.310 nan 0.000 0.536 28 D N -2.049 118.479 120.400 0.213 0.000 2.001 28 D HA 0.026 4.666 4.640 -0.000 0.000 0.337 28 D C -0.191 176.230 176.300 0.203 0.000 1.148 28 D CA -0.113 53.983 54.000 0.159 0.000 1.057 28 D CB 0.358 41.161 40.800 0.005 0.000 1.884 28 D HN 0.099 nan 8.370 nan 0.000 0.529 29 V N 0.592 120.584 119.914 0.129 0.000 2.305 29 V HA 0.767 4.887 4.120 -0.000 0.000 0.275 29 V C 0.830 176.970 176.094 0.077 0.000 1.020 29 V CA 0.224 62.584 62.300 0.100 0.000 0.811 29 V CB 0.475 32.332 31.823 0.056 0.000 1.031 29 V HN 0.764 nan 8.190 nan 0.000 0.439 30 G N 3.923 112.768 108.800 0.075 0.000 3.638 30 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.196 30 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.196 30 G C 0.610 175.497 174.900 -0.021 0.000 1.315 30 G CA -0.052 45.063 45.100 0.025 0.000 0.944 30 G HN 1.097 nan 8.290 nan 0.000 0.434 31 G N 0.220 109.003 108.800 -0.027 0.000 2.467 31 G HA2 0.651 4.611 3.960 -0.000 0.000 0.257 31 G HA3 0.651 4.611 3.960 -0.000 0.000 0.257 31 G C 0.220 175.116 174.900 -0.006 0.000 1.227 31 G CA 0.477 45.417 45.100 -0.266 0.000 0.835 31 G HN 1.385 nan 8.290 nan 0.000 0.556 32 Y N -1.329 118.976 120.300 0.008 0.000 2.503 32 Y HA -0.233 4.316 4.550 -0.000 0.000 0.147 32 Y C 0.464 176.412 175.900 0.080 0.000 1.697 32 Y CA 0.217 58.359 58.100 0.071 0.000 1.422 32 Y CB -0.343 38.171 38.460 0.090 0.000 2.066 32 Y HN 0.608 nan 8.280 nan 0.000 0.254 33 N N 1.188 120.059 118.700 0.285 0.000 2.762 33 N HA 0.380 5.120 4.740 -0.000 0.000 0.252 33 N C -1.793 173.698 175.510 -0.032 0.000 1.269 33 N CA -0.287 52.819 53.050 0.093 0.000 0.799 33 N CB 0.309 38.799 38.487 0.004 0.000 1.173 33 N HN 0.556 nan 8.380 nan 0.000 0.516 34 Y N 0.686 121.045 120.300 0.098 0.000 2.911 34 Y HA 0.147 4.697 4.550 -0.000 0.000 0.257 34 Y C -0.434 175.478 175.900 0.020 0.000 0.920 34 Y CA -0.302 57.846 58.100 0.080 0.000 1.134 34 Y CB 0.601 39.122 38.460 0.102 0.000 1.200 34 Y HN 0.090 nan 8.280 nan 0.000 0.625 35 V N 1.246 121.200 119.914 0.067 0.000 2.488 35 V HA 0.483 4.603 4.120 -0.000 0.000 0.277 35 V C 0.183 176.222 176.094 -0.092 0.000 1.046 35 V CA 0.416 62.671 62.300 -0.076 0.000 0.986 35 V CB 1.513 33.274 31.823 -0.104 0.000 0.989 35 V HN 0.445 nan 8.190 nan 0.000 0.475 36 S N 4.873 120.463 115.700 -0.183 0.000 2.704 36 S HA 0.763 5.233 4.470 -0.000 0.000 0.305 36 S C -1.719 172.704 174.600 -0.295 0.000 1.107 36 S CA -0.536 57.599 58.200 -0.109 0.000 0.993 36 S CB 1.249 64.440 63.200 -0.016 0.000 1.110 36 S HN 0.671 nan 8.310 nan 0.000 0.534 37 W N 2.060 123.378 121.300 0.029 0.000 2.884 37 W HA 0.505 5.165 4.660 -0.000 0.000 0.336 37 W C -1.734 174.822 176.519 0.062 0.000 1.038 37 W CA -0.584 56.866 57.345 0.176 0.000 1.247 37 W CB 0.797 30.345 29.460 0.146 0.000 1.351 37 W HN 0.488 nan 8.180 nan 0.000 0.446 38 Y N 1.665 122.231 120.300 0.443 0.000 2.429 38 Y HA 0.513 5.063 4.550 -0.000 0.000 0.342 38 Y C 0.172 176.213 175.900 0.235 0.000 1.004 38 Y CA -1.867 56.405 58.100 0.287 0.000 1.075 38 Y CB 1.682 40.291 38.460 0.248 0.000 1.214 38 Y HN 0.415 nan 8.280 nan 0.000 0.455 39 Q N 1.800 121.698 119.800 0.163 0.000 2.337 39 Q HA 0.567 4.907 4.340 -0.000 0.000 0.266 39 Q C -1.418 174.491 176.000 -0.151 0.000 1.023 39 Q CA -1.085 54.605 55.803 -0.188 0.000 0.829 39 Q CB 2.768 31.212 28.738 -0.489 0.000 1.306 39 Q HN 0.747 nan 8.270 nan 0.000 0.449 40 Q N 2.867 122.545 119.800 -0.203 0.000 2.303 40 Q HA 0.271 4.611 4.340 -0.000 0.000 0.267 40 Q C -1.213 174.665 176.000 -0.204 0.000 1.011 40 Q CA -0.651 55.091 55.803 -0.101 0.000 0.740 40 Q CB 1.225 30.006 28.738 0.072 0.000 1.250 40 Q HN 0.759 nan 8.270 nan 0.000 0.458 41 H N 1.435 120.484 119.070 -0.035 0.000 2.607 41 H HA 0.224 4.780 4.556 -0.000 0.000 0.367 41 H C 0.064 175.385 175.328 -0.012 0.000 1.181 41 H CA 0.351 56.378 56.048 -0.035 0.000 1.402 41 H CB 1.210 30.949 29.762 -0.038 0.000 1.474 41 H HN 0.819 nan 8.280 nan 0.000 0.596 42 A N 1.383 124.277 122.820 0.123 0.000 2.581 42 A HA 0.128 4.448 4.320 -0.000 0.000 0.257 42 A C 1.370 178.990 177.584 0.061 0.000 1.022 42 A CA 0.756 52.840 52.037 0.077 0.000 0.812 42 A CB -1.145 17.900 19.000 0.075 0.000 0.918 42 A HN 1.024 nan 8.150 nan 0.000 0.516 43 G N 1.439 110.266 108.800 0.046 0.000 2.386 43 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.295 43 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.295 43 G C -0.081 174.835 174.900 0.027 0.000 0.979 43 G CA 1.132 46.249 45.100 0.028 0.000 1.193 43 G HN 1.141 nan 8.290 nan 0.000 0.508 44 K N -0.555 119.865 120.400 0.035 0.000 2.466 44 K HA 0.865 5.184 4.320 -0.000 0.000 0.260 44 K C 0.245 176.854 176.600 0.015 0.000 1.011 44 K CA -0.021 56.289 56.287 0.038 0.000 0.871 44 K CB 1.436 33.992 32.500 0.093 0.000 1.404 44 K HN 0.866 nan 8.250 nan 0.000 0.450 45 A N 2.049 124.876 122.820 0.012 0.000 2.302 45 A HA 0.566 4.886 4.320 -0.000 0.000 0.285 45 A C -2.323 175.270 177.584 0.016 0.000 1.105 45 A CA -1.345 50.689 52.037 -0.005 0.000 0.816 45 A CB -0.185 18.810 19.000 -0.009 0.000 1.067 45 A HN 0.537 nan 8.150 nan 0.000 0.489 46 P HA 0.128 nan 4.420 nan 0.000 0.268 46 P C -0.562 176.792 177.300 0.090 0.000 1.204 46 P CA 0.100 63.251 63.100 0.084 0.000 0.768 46 P CB 0.489 32.280 31.700 0.153 0.000 0.842 47 K N 2.792 123.233 120.400 0.069 0.000 2.159 47 K HA 0.338 4.658 4.320 -0.000 0.000 0.266 47 K C -1.017 175.594 176.600 0.018 0.000 0.975 47 K CA -0.721 55.583 56.287 0.029 0.000 0.865 47 K CB 0.970 33.464 32.500 -0.011 0.000 1.087 47 K HN 0.118 nan 8.250 nan 0.000 0.446 48 V N 6.737 126.628 119.914 -0.038 0.000 2.408 48 V HA 0.130 4.250 4.120 -0.000 0.000 0.267 48 V C 0.851 176.901 176.094 -0.073 0.000 1.047 48 V CA 0.220 62.421 62.300 -0.165 0.000 0.937 48 V CB 0.927 32.625 31.823 -0.209 0.000 0.999 48 V HN 0.839 nan 8.190 nan 0.000 0.472 49 I N 5.272 125.808 120.570 -0.057 0.000 3.883 49 I HA 0.279 4.449 4.170 -0.000 0.000 0.305 49 I C -0.102 176.037 176.117 0.037 0.000 1.247 49 I CA 0.478 61.739 61.300 -0.065 0.000 1.350 49 I CB 0.780 38.648 38.000 -0.219 0.000 1.194 49 I HN 0.371 nan 8.210 nan 0.000 0.441 50 I N 0.502 121.143 120.570 0.119 0.000 2.647 50 I HA 0.339 4.509 4.170 -0.000 0.000 0.295 50 I C -1.118 175.102 176.117 0.172 0.000 1.078 50 I CA -0.709 60.681 61.300 0.151 0.000 1.048 50 I CB 1.236 39.404 38.000 0.280 0.000 1.239 50 I HN 0.026 nan 8.210 nan 0.000 0.421 51 Y N 0.922 121.243 120.300 0.034 0.000 2.655 51 Y HA 0.523 5.073 4.550 -0.000 0.000 0.336 51 Y C 0.002 175.894 175.900 -0.012 0.000 1.154 51 Y CA -1.503 56.607 58.100 0.016 0.000 1.055 51 Y CB 0.883 39.349 38.460 0.010 0.000 1.295 51 Y HN 0.691 nan 8.280 nan 0.000 0.465 52 E N 1.775 121.930 120.200 -0.075 0.000 2.197 52 E HA -0.225 4.125 4.350 -0.000 0.000 0.184 52 E C 0.529 176.936 176.600 -0.321 0.000 1.439 52 E CA 1.060 57.236 56.400 -0.372 0.000 0.688 52 E CB -0.873 28.668 29.700 -0.265 0.000 1.090 52 E HN 1.266 nan 8.360 nan 0.000 0.341 53 V N -2.153 117.648 119.914 -0.189 0.000 0.595 53 V HA -0.501 3.619 4.120 -0.000 0.000 0.092 53 V C 0.956 177.032 176.094 -0.030 0.000 1.786 53 V CA 2.362 64.619 62.300 -0.071 0.000 3.384 53 V CB -1.384 30.399 31.823 -0.066 0.000 0.670 53 V HN 0.729 nan 8.190 nan 0.000 0.691 54 N N 0.270 118.897 118.700 -0.121 0.000 2.305 54 N HA 0.297 5.037 4.740 -0.000 0.000 0.248 54 N C -0.349 175.042 175.510 -0.198 0.000 1.290 54 N CA -0.105 52.884 53.050 -0.101 0.000 0.873 54 N CB 0.549 39.004 38.487 -0.052 0.000 1.261 54 N HN 0.845 nan 8.380 nan 0.000 0.504 55 K N 0.671 120.815 120.400 -0.427 0.000 2.143 55 K HA 0.429 4.749 4.320 -0.000 0.000 0.272 55 K C -0.116 176.138 176.600 -0.575 0.000 1.001 55 K CA -0.367 55.569 56.287 -0.585 0.000 0.915 55 K CB 1.584 33.559 32.500 -0.875 0.000 1.047 55 K HN 0.066 nan 8.250 nan 0.000 0.458 56 R N 2.503 122.928 120.500 -0.125 0.000 2.711 56 R HA 0.405 4.745 4.340 -0.000 0.000 0.284 56 R C -2.374 174.114 176.300 0.313 0.000 0.968 56 R CA -2.029 54.137 56.100 0.110 0.000 0.924 56 R CB 1.340 31.678 30.300 0.065 0.000 1.162 56 R HN 0.428 nan 8.270 nan 0.000 0.465 57 P HA 0.071 nan 4.420 nan 0.000 0.274 57 P C -0.810 176.541 177.300 0.084 0.000 1.256 57 P CA -0.263 62.921 63.100 0.140 0.000 0.795 57 P CB 0.619 32.352 31.700 0.055 0.000 1.038 58 S N 0.926 116.655 115.700 0.049 0.000 2.498 58 S HA 0.455 4.925 4.470 -0.000 0.000 0.314 58 S C 0.673 175.290 174.600 0.028 0.000 1.141 58 S CA 0.239 58.462 58.200 0.037 0.000 1.087 58 S CB -1.002 62.212 63.200 0.024 0.000 1.178 58 S HN 0.876 nan 8.310 nan 0.000 0.533 59 G N 1.641 110.463 108.800 0.037 0.000 3.030 59 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.233 59 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.233 59 G C -0.720 174.197 174.900 0.029 0.000 1.091 59 G CA -0.795 44.325 45.100 0.033 0.000 1.113 59 G HN 0.717 nan 8.290 nan 0.000 0.556 60 V N 1.174 121.115 119.914 0.046 0.000 2.612 60 V HA 0.509 4.629 4.120 -0.000 0.000 0.301 60 V C -2.052 174.125 176.094 0.138 0.000 1.059 60 V CA -1.628 60.694 62.300 0.037 0.000 0.886 60 V CB 2.441 34.264 31.823 -0.001 0.000 1.007 60 V HN 0.330 nan 8.190 nan 0.000 0.426 61 P HA 0.063 nan 4.420 nan 0.000 0.262 61 P C 0.699 178.170 177.300 0.286 0.000 1.182 61 P CA 0.244 63.525 63.100 0.301 0.000 0.761 61 P CB 0.487 32.441 31.700 0.424 0.000 0.795 62 D N 2.481 122.962 120.400 0.136 0.000 2.276 62 D HA -0.253 4.387 4.640 -0.000 0.000 0.200 62 D C 1.341 177.666 176.300 0.041 0.000 1.004 62 D CA 1.481 55.525 54.000 0.073 0.000 0.898 62 D CB 0.205 41.026 40.800 0.035 0.000 0.906 62 D HN 0.086 nan 8.370 nan 0.000 0.457 63 R N -1.141 119.358 120.500 -0.003 0.000 2.312 63 R HA 0.223 4.562 4.340 -0.000 0.000 0.205 63 R C -0.488 175.692 176.300 -0.200 0.000 0.904 63 R CA -0.163 55.858 56.100 -0.132 0.000 1.052 63 R CB -0.140 30.029 30.300 -0.218 0.000 1.014 63 R HN 0.132 nan 8.270 nan 0.000 0.503 64 F N 0.634 120.556 119.950 -0.047 0.000 2.424 64 F HA 0.300 4.827 4.527 -0.000 0.000 0.356 64 F C 1.114 176.859 175.800 -0.092 0.000 1.110 64 F CA -0.301 57.651 58.000 -0.079 0.000 1.161 64 F CB 0.950 39.923 39.000 -0.046 0.000 1.115 64 F HN -0.130 nan 8.300 nan 0.000 0.507 65 S N 1.785 117.498 115.700 0.022 0.000 2.740 65 S HA 1.010 5.480 4.470 -0.000 0.000 0.300 65 S C -0.488 174.049 174.600 -0.105 0.000 1.147 65 S CA -0.547 57.632 58.200 -0.034 0.000 0.871 65 S CB 1.999 65.167 63.200 -0.054 0.000 1.173 65 S HN 0.936 nan 8.310 nan 0.000 0.510 66 G N -0.662 108.091 108.800 -0.079 0.000 2.677 66 G HA2 0.671 4.631 3.960 -0.000 0.000 0.291 66 G HA3 0.671 4.631 3.960 -0.000 0.000 0.291 66 G C -1.351 173.546 174.900 -0.005 0.000 1.435 66 G CA -0.477 44.582 45.100 -0.069 0.000 0.826 66 G HN 0.913 nan 8.290 nan 0.000 0.491 67 S N -1.095 114.632 115.700 0.044 0.000 2.656 67 S HA 0.851 5.320 4.470 -0.000 0.000 0.273 67 S C -1.398 173.264 174.600 0.104 0.000 1.168 67 S CA -0.712 57.517 58.200 0.048 0.000 0.817 67 S CB 2.163 65.375 63.200 0.019 0.000 1.146 67 S HN 0.773 nan 8.310 nan 0.000 0.475 68 K N 0.625 121.069 120.400 0.074 0.000 2.578 68 K HA 0.487 4.807 4.320 -0.000 0.000 0.269 68 K C -2.110 174.521 176.600 0.051 0.000 0.941 68 K CA -0.419 55.917 56.287 0.081 0.000 0.847 68 K CB 1.645 34.191 32.500 0.077 0.000 1.397 68 K HN 0.715 nan 8.250 nan 0.000 0.422 69 S N 1.355 117.086 115.700 0.050 0.000 2.461 69 S HA 0.504 4.974 4.470 -0.000 0.000 0.216 69 S C 0.529 175.150 174.600 0.034 0.000 1.201 69 S CA 0.069 58.290 58.200 0.034 0.000 1.171 69 S CB 0.952 64.170 63.200 0.031 0.000 1.169 69 S HN 1.159 nan 8.310 nan 0.000 0.456 70 G N 4.445 113.262 108.800 0.028 0.000 3.581 70 G HA2 -0.413 3.546 3.960 -0.000 0.000 0.336 70 G HA3 -0.413 3.546 3.960 -0.000 0.000 0.336 70 G C 0.785 175.706 174.900 0.034 0.000 1.259 70 G CA 0.799 45.913 45.100 0.024 0.000 1.001 70 G HN 0.687 nan 8.290 nan 0.000 0.662 71 N N 0.996 119.718 118.700 0.037 0.000 2.250 71 N HA 0.098 4.838 4.740 -0.000 0.000 0.190 71 N C 0.006 175.549 175.510 0.054 0.000 1.116 71 N CA 0.977 54.053 53.050 0.043 0.000 0.881 71 N CB 0.744 39.253 38.487 0.036 0.000 1.006 71 N HN 0.523 nan 8.380 nan 0.000 0.491 72 T N 1.009 115.598 114.554 0.060 0.000 3.145 72 T HA 0.546 4.896 4.350 -0.000 0.000 0.362 72 T C 0.355 175.118 174.700 0.105 0.000 1.340 72 T CA -0.556 61.591 62.100 0.079 0.000 1.069 72 T CB 1.255 70.163 68.868 0.066 0.000 1.129 72 T HN 0.085 nan 8.240 nan 0.000 0.585 73 A N 2.847 125.749 122.820 0.137 0.000 2.280 73 A HA 0.853 5.173 4.320 -0.000 0.000 0.268 73 A C 0.471 178.258 177.584 0.337 0.000 1.111 73 A CA -0.677 51.490 52.037 0.216 0.000 0.814 73 A CB 0.356 19.476 19.000 0.200 0.000 1.093 73 A HN 1.014 nan 8.150 nan 0.000 0.498 74 S N -0.928 115.035 115.700 0.439 0.000 2.556 74 S HA 0.515 4.985 4.470 -0.000 0.000 0.280 74 S C -1.138 173.401 174.600 -0.102 0.000 1.141 74 S CA -0.601 57.754 58.200 0.259 0.000 0.883 74 S CB 0.437 63.686 63.200 0.082 0.000 1.103 74 S HN 0.887 nan 8.310 nan 0.000 0.453 75 L N 1.823 122.625 121.223 -0.702 0.000 2.325 75 L HA 0.714 5.054 4.340 -0.000 0.000 0.279 75 L C -0.646 175.946 176.870 -0.463 0.000 1.054 75 L CA -0.096 54.168 54.840 -0.959 0.000 0.804 75 L CB 1.794 42.882 42.059 -1.619 0.000 1.200 75 L HN 0.933 nan 8.230 nan 0.000 0.436 76 T N 3.202 117.561 114.554 -0.324 0.000 2.829 76 T HA 0.429 4.779 4.350 -0.000 0.000 0.280 76 T C -0.625 173.937 174.700 -0.231 0.000 0.999 76 T CA -0.366 61.595 62.100 -0.231 0.000 0.983 76 T CB 1.809 70.585 68.868 -0.154 0.000 0.968 76 T HN 0.252 nan 8.240 nan 0.000 0.446 77 V N 2.976 122.737 119.914 -0.255 0.000 2.275 77 V HA 0.317 4.437 4.120 -0.000 0.000 0.272 77 V C 0.588 176.529 176.094 -0.255 0.000 1.028 77 V CA -0.745 61.363 62.300 -0.320 0.000 0.810 77 V CB 1.188 32.807 31.823 -0.339 0.000 1.043 77 V HN 0.966 nan 8.190 nan 0.000 0.453 78 S N 4.604 120.151 115.700 -0.256 0.000 2.503 78 S HA 0.388 4.858 4.470 -0.000 0.000 0.317 78 S C 1.200 175.691 174.600 -0.182 0.000 1.162 78 S CA 0.578 58.668 58.200 -0.183 0.000 1.124 78 S CB -0.713 62.397 63.200 -0.149 0.000 1.207 78 S HN 1.719 nan 8.310 nan 0.000 0.538 79 G N 5.406 114.118 108.800 -0.147 0.000 2.351 79 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.297 79 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.297 79 G C 0.035 174.857 174.900 -0.130 0.000 1.054 79 G CA -0.334 44.694 45.100 -0.119 0.000 1.123 79 G HN 0.804 nan 8.290 nan 0.000 0.512 80 L N -0.603 120.533 121.223 -0.146 0.000 4.459 80 L HA -0.173 4.167 4.340 -0.000 0.000 0.554 80 L C 0.897 177.708 176.870 -0.098 0.000 1.098 80 L CA 1.906 56.668 54.840 -0.129 0.000 0.521 80 L CB -0.719 41.288 42.059 -0.087 0.000 0.599 80 L HN 0.804 nan 8.230 nan 0.000 1.090 81 Q N 1.551 121.296 119.800 -0.092 0.000 2.470 81 Q HA 0.608 4.948 4.340 -0.000 0.000 0.389 81 Q C 1.096 177.081 176.000 -0.026 0.000 0.888 81 Q CA 0.178 55.946 55.803 -0.058 0.000 1.106 81 Q CB 1.025 29.727 28.738 -0.059 0.000 1.368 81 Q HN 0.683 nan 8.270 nan 0.000 0.403 82 A N 0.476 123.282 122.820 -0.023 0.000 3.405 82 A HA -0.510 3.810 4.320 -0.000 0.000 0.235 82 A C 1.775 179.368 177.584 0.014 0.000 1.099 82 A CA 2.645 54.673 52.037 -0.016 0.000 1.096 82 A CB -1.308 17.652 19.000 -0.066 0.000 1.338 82 A HN 0.652 nan 8.150 nan 0.000 0.641 83 E N -0.094 120.117 120.200 0.017 0.000 2.097 83 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 83 E C 0.902 177.585 176.600 0.138 0.000 1.000 83 E CA 1.349 57.768 56.400 0.032 0.000 0.804 83 E CB -0.536 29.186 29.700 0.037 0.000 0.740 83 E HN 1.037 nan 8.360 nan 0.000 0.454 84 D N 1.351 121.866 120.400 0.191 0.000 2.490 84 D HA -0.021 4.619 4.640 -0.000 0.000 0.255 84 D C -0.350 176.146 176.300 0.328 0.000 1.248 84 D CA 0.215 54.427 54.000 0.352 0.000 0.887 84 D CB -0.357 40.688 40.800 0.408 0.000 0.978 84 D HN 0.083 nan 8.370 nan 0.000 0.491 85 E N 0.608 120.956 120.200 0.245 0.000 2.166 85 E HA 0.416 4.766 4.350 -0.000 0.000 0.279 85 E C -0.214 176.519 176.600 0.221 0.000 1.095 85 E CA -0.338 56.192 56.400 0.216 0.000 0.888 85 E CB 0.970 30.765 29.700 0.158 0.000 1.041 85 E HN 0.470 nan 8.360 nan 0.000 0.414 86 A N 3.774 126.647 122.820 0.089 0.000 2.733 86 A HA 0.514 4.834 4.320 -0.000 0.000 0.299 86 A C -1.363 176.120 177.584 -0.168 0.000 1.252 86 A CA -0.819 51.091 52.037 -0.212 0.000 0.677 86 A CB 1.302 19.832 19.000 -0.784 0.000 1.361 86 A HN 0.444 nan 8.150 nan 0.000 0.528 87 D N 0.148 120.345 120.400 -0.338 0.000 2.425 87 D HA 0.600 5.240 4.640 -0.000 0.000 0.240 87 D C -1.298 174.705 176.300 -0.494 0.000 1.080 87 D CA 0.345 54.177 54.000 -0.281 0.000 0.836 87 D CB 0.749 41.455 40.800 -0.158 0.000 1.125 87 D HN 0.320 nan 8.370 nan 0.000 0.525 88 Y N 1.282 121.480 120.300 -0.170 0.000 2.334 88 Y HA 0.527 5.077 4.550 -0.000 0.000 0.325 88 Y C -0.261 175.503 175.900 -0.228 0.000 1.308 88 Y CA -0.201 57.899 58.100 0.000 0.000 1.389 88 Y CB 0.825 39.359 38.460 0.123 0.000 1.328 88 Y HN 0.277 nan 8.280 nan 0.000 0.532 89 Y N -0.634 119.994 120.300 0.547 0.000 2.424 89 Y HA 0.387 4.937 4.550 -0.000 0.000 0.323 89 Y C -0.407 175.713 175.900 0.366 0.000 1.174 89 Y CA -1.705 56.646 58.100 0.419 0.000 1.060 89 Y CB 0.935 39.582 38.460 0.311 0.000 1.314 89 Y HN 0.853 nan 8.280 nan 0.000 0.439 90 c N 0.119 118.801 118.600 0.136 0.000 2.354 90 c HA 0.983 5.552 4.570 -0.000 0.000 0.381 90 c C 0.173 174.138 174.090 -0.208 0.000 1.240 90 c CA -0.738 55.291 56.329 -0.499 0.000 2.089 90 c CB 1.403 43.284 42.510 -1.048 0.000 2.234 90 c HN 0.906 nan 8.230 nan 0.000 0.544 91 S N -0.175 115.297 115.700 -0.379 0.000 2.614 91 S HA 0.661 5.131 4.470 -0.000 0.000 0.280 91 S C -1.298 173.158 174.600 -0.240 0.000 1.111 91 S CA -0.214 57.704 58.200 -0.470 0.000 0.847 91 S CB 1.303 63.719 63.200 -1.306 0.000 1.079 91 S HN 1.187 nan 8.310 nan 0.000 0.452 92 S N 2.088 117.694 115.700 -0.157 0.000 2.540 92 S HA 0.547 5.017 4.470 -0.000 0.000 0.275 92 S C -1.744 172.804 174.600 -0.088 0.000 1.123 92 S CA -0.537 57.634 58.200 -0.048 0.000 0.907 92 S CB 1.102 64.281 63.200 -0.036 0.000 1.081 92 S HN 0.655 nan 8.310 nan 0.000 0.476 93 Y N 2.527 122.579 120.300 -0.413 0.000 2.480 93 Y HA 0.207 4.757 4.550 -0.000 0.000 0.338 93 Y C 0.758 176.129 175.900 -0.882 0.000 1.220 93 Y CA -0.396 57.177 58.100 -0.878 0.000 1.430 93 Y CB 0.407 38.243 38.460 -1.039 0.000 1.311 93 Y HN 0.772 nan 8.280 nan 0.000 0.575 94 E N 2.861 122.559 120.200 -0.838 0.000 3.105 94 E HA 0.376 4.726 4.350 -0.000 0.000 0.198 94 E C 0.701 176.786 176.600 -0.858 0.000 0.976 94 E CA 0.154 56.084 56.400 -0.784 0.000 1.219 94 E CB 0.094 29.616 29.700 -0.297 0.000 1.081 94 E HN 0.963 nan 8.360 nan 0.000 0.464 95 G N 1.508 109.257 108.800 -1.752 0.000 2.601 95 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.261 95 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.261 95 G C 0.525 175.104 174.900 -0.535 0.000 1.289 95 G CA -0.231 44.105 45.100 -1.273 0.000 0.920 95 G HN 0.381 nan 8.290 nan 0.000 0.571 96 S N -0.300 115.279 115.700 -0.200 0.000 3.365 96 S HA -0.240 4.230 4.470 -0.000 0.000 0.377 96 S C 0.733 175.376 174.600 0.071 0.000 1.043 96 S CA 2.517 60.697 58.200 -0.034 0.000 1.101 96 S CB -1.731 61.442 63.200 -0.045 0.000 0.900 96 S HN 2.272 nan 8.310 nan 0.000 0.480 97 D N -0.733 119.798 120.400 0.218 0.000 2.706 97 D HA -0.206 4.434 4.640 -0.000 0.000 0.230 97 D C -0.177 176.268 176.300 0.242 0.000 1.184 97 D CA 1.332 55.489 54.000 0.262 0.000 0.628 97 D CB -2.000 38.885 40.800 0.140 0.000 1.019 97 D HN 1.029 nan 8.370 nan 0.000 0.415 98 N N -0.933 117.905 118.700 0.229 0.000 2.225 98 N HA 0.694 5.434 4.740 -0.000 0.000 0.298 98 N C -1.419 174.184 175.510 0.156 0.000 1.076 98 N CA -1.060 52.128 53.050 0.230 0.000 0.792 98 N CB 1.251 39.810 38.487 0.121 0.000 1.498 98 N HN -0.061 nan 8.380 nan 0.000 0.474 99 F N 0.390 120.360 119.950 0.033 0.000 2.563 99 F HA 0.725 5.252 4.527 -0.000 0.000 0.316 99 F C -0.424 175.358 175.800 -0.030 0.000 1.076 99 F CA -1.266 56.712 58.000 -0.036 0.000 0.921 99 F CB 1.932 40.848 39.000 -0.140 0.000 1.209 99 F HN 0.288 nan 8.300 nan 0.000 0.462 100 V N 2.958 122.931 119.914 0.097 0.000 2.709 100 V HA 0.500 4.620 4.120 -0.000 0.000 0.308 100 V C -0.917 175.176 176.094 -0.002 0.000 1.062 100 V CA -0.853 61.506 62.300 0.098 0.000 0.901 100 V CB 2.190 34.054 31.823 0.068 0.000 1.003 100 V HN 0.568 nan 8.190 nan 0.000 0.425 101 F N 1.872 121.828 119.950 0.010 0.000 2.411 101 F HA 0.745 5.272 4.527 -0.000 0.000 0.324 101 F C 1.087 176.906 175.800 0.032 0.000 1.086 101 F CA -0.034 57.965 58.000 -0.002 0.000 1.028 101 F CB 1.160 40.114 39.000 -0.077 0.000 1.284 101 F HN 0.539 nan 8.300 nan 0.000 0.501 102 G N -0.125 108.855 108.800 0.300 0.000 2.448 102 G HA2 0.328 4.288 3.960 -0.000 0.000 0.285 102 G HA3 0.328 4.288 3.960 -0.000 0.000 0.285 102 G C 0.491 175.576 174.900 0.308 0.000 1.176 102 G CA -0.406 44.828 45.100 0.223 0.000 0.852 102 G HN 0.641 nan 8.290 nan 0.000 0.530 103 T N 0.432 115.107 114.554 0.203 0.000 2.929 103 T HA 0.268 4.617 4.350 -0.000 0.000 0.271 103 T C 1.268 176.062 174.700 0.157 0.000 1.085 103 T CA 1.733 63.939 62.100 0.176 0.000 1.125 103 T CB -0.626 68.308 68.868 0.111 0.000 0.874 103 T HN 1.781 nan 8.240 nan 0.000 0.494 104 G N -0.093 108.753 108.800 0.077 0.000 2.629 104 G HA2 0.038 3.998 3.960 -0.000 0.000 0.686 104 G HA3 0.038 3.998 3.960 -0.000 0.000 0.686 104 G C -0.689 174.157 174.900 -0.090 0.000 1.232 104 G CA -0.712 44.237 45.100 -0.251 0.000 0.803 104 G HN 0.209 nan 8.290 nan 0.000 0.638 105 T N 1.352 115.847 114.554 -0.099 0.000 3.011 105 T HA 0.486 4.836 4.350 -0.000 0.000 0.303 105 T C -0.028 174.731 174.700 0.099 0.000 0.997 105 T CA -0.654 61.478 62.100 0.052 0.000 1.007 105 T CB 1.616 70.554 68.868 0.116 0.000 1.017 105 T HN 0.774 nan 8.240 nan 0.000 0.443 106 K N 3.298 123.739 120.400 0.069 0.000 2.297 106 K HA 0.436 4.756 4.320 -0.000 0.000 0.286 106 K C -0.894 175.784 176.600 0.130 0.000 1.053 106 K CA -0.383 55.963 56.287 0.098 0.000 0.940 106 K CB 0.640 33.180 32.500 0.066 0.000 1.019 106 K HN 0.345 nan 8.250 nan 0.000 0.475 107 V N 4.900 124.935 119.914 0.203 0.000 2.257 107 V HA 0.101 4.221 4.120 -0.000 0.000 0.269 107 V C -0.297 175.878 176.094 0.135 0.000 1.040 107 V CA -0.519 61.876 62.300 0.157 0.000 0.813 107 V CB 1.148 33.076 31.823 0.174 0.000 1.065 107 V HN 0.798 nan 8.190 nan 0.000 0.457 108 T N 4.569 119.180 114.554 0.095 0.000 2.747 108 T HA 0.312 4.662 4.350 -0.000 0.000 0.301 108 T C -0.204 174.538 174.700 0.070 0.000 0.952 108 T CA 0.133 62.290 62.100 0.095 0.000 0.983 108 T CB 1.130 70.055 68.868 0.095 0.000 0.930 108 T HN 0.446 nan 8.240 nan 0.000 0.494 109 V N 6.825 126.779 119.914 0.065 0.000 2.439 109 V HA 0.714 4.834 4.120 -0.000 0.000 0.282 109 V C -0.685 175.431 176.094 0.038 0.000 1.039 109 V CA -0.746 61.575 62.300 0.034 0.000 0.913 109 V CB 1.158 32.989 31.823 0.013 0.000 0.983 109 V HN 0.650 nan 8.190 nan 0.000 0.460 110 L N 6.118 127.362 121.223 0.035 0.000 2.334 110 L HA 1.011 5.351 4.340 -0.000 0.000 0.273 110 L C 0.765 177.648 176.870 0.022 0.000 1.013 110 L CA 1.052 55.921 54.840 0.049 0.000 0.816 110 L CB 1.788 43.889 42.059 0.070 0.000 1.278 110 L HN 1.057 nan 8.230 nan 0.000 0.431 111 G N 1.799 110.616 108.800 0.029 0.000 2.227 111 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.168 111 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.168 111 G C -0.042 174.850 174.900 -0.013 0.000 1.006 111 G CA -0.286 44.823 45.100 0.015 0.000 0.684 111 G HN 0.570 nan 8.290 nan 0.000 0.489 112 Q N 1.414 121.177 119.800 -0.062 0.000 2.286 112 Q HA 0.376 4.716 4.340 -0.000 0.000 0.267 112 Q C -2.215 173.759 176.000 -0.043 0.000 1.028 112 Q CA -1.265 54.427 55.803 -0.185 0.000 0.901 112 Q CB 0.752 29.160 28.738 -0.549 0.000 1.183 112 Q HN 0.236 nan 8.270 nan 0.000 0.392 113 P HA 0.001 nan 4.420 nan 0.000 0.269 113 P C -0.845 176.580 177.300 0.208 0.000 1.215 113 P CA -0.083 63.071 63.100 0.090 0.000 0.780 113 P CB 0.645 32.377 31.700 0.053 0.000 0.898 114 K N 1.053 121.602 120.400 0.248 0.000 2.172 114 K HA 0.662 4.981 4.320 -0.000 0.000 0.276 114 K C -0.391 176.372 176.600 0.271 0.000 1.013 114 K CA -0.531 55.960 56.287 0.340 0.000 0.913 114 K CB 1.167 33.806 32.500 0.231 0.000 1.055 114 K HN 0.469 nan 8.250 nan 0.000 0.461 115 A N 3.242 126.260 122.820 0.330 0.000 2.350 115 A HA 0.421 4.741 4.320 -0.000 0.000 0.324 115 A C -0.873 176.854 177.584 0.238 0.000 1.118 115 A CA -0.828 51.355 52.037 0.244 0.000 0.783 115 A CB 0.714 19.841 19.000 0.211 0.000 1.236 115 A HN 0.868 nan 8.150 nan 0.000 0.457 116 N N 1.848 120.637 118.700 0.149 0.000 2.443 116 N HA 0.562 5.302 4.740 -0.000 0.000 0.295 116 N C -2.745 172.768 175.510 0.005 0.000 1.076 116 N CA -1.418 51.680 53.050 0.079 0.000 0.919 116 N CB 1.753 40.306 38.487 0.111 0.000 1.176 116 N HN 0.460 nan 8.380 nan 0.000 0.487 117 P HA 0.093 nan 4.420 nan 0.000 0.292 117 P C -0.811 176.468 177.300 -0.035 0.000 1.326 117 P CA -0.277 62.774 63.100 -0.081 0.000 0.787 117 P CB 0.790 32.257 31.700 -0.389 0.000 0.903 118 T N 3.421 117.993 114.554 0.030 0.000 2.800 118 T HA 0.069 4.419 4.350 -0.000 0.000 0.266 118 T C 0.389 175.100 174.700 0.018 0.000 0.939 118 T CA 0.431 62.547 62.100 0.026 0.000 1.199 118 T CB -0.541 68.355 68.868 0.047 0.000 0.899 118 T HN 0.218 nan 8.240 nan 0.000 0.555 119 V N 5.708 125.610 119.914 -0.020 0.000 2.394 119 V HA 0.585 4.705 4.120 -0.000 0.000 0.282 119 V C -0.020 176.056 176.094 -0.030 0.000 1.031 119 V CA -0.187 62.092 62.300 -0.035 0.000 0.881 119 V CB 1.561 33.331 31.823 -0.088 0.000 0.982 119 V HN 0.838 nan 8.190 nan 0.000 0.451 120 T N 8.096 122.652 114.554 0.004 0.000 2.824 120 T HA 0.560 4.910 4.350 -0.000 0.000 0.282 120 T C -0.851 173.825 174.700 -0.041 0.000 0.993 120 T CA -0.354 61.707 62.100 -0.066 0.000 0.967 120 T CB 1.420 70.262 68.868 -0.043 0.000 0.960 120 T HN 0.586 nan 8.240 nan 0.000 0.441 121 L N 3.102 124.229 121.223 -0.160 0.000 2.334 121 L HA 0.762 5.102 4.340 -0.000 0.000 0.275 121 L C -1.532 175.192 176.870 -0.243 0.000 1.036 121 L CA -0.864 53.956 54.840 -0.034 0.000 0.807 121 L CB 0.629 42.700 42.059 0.020 0.000 1.231 121 L HN 0.551 nan 8.230 nan 0.000 0.438 122 F N 3.470 123.461 119.950 0.069 0.000 2.522 122 F HA 0.642 5.169 4.527 -0.000 0.000 0.324 122 F C -2.041 173.758 175.800 -0.001 0.000 1.077 122 F CA -1.976 56.044 58.000 0.034 0.000 0.944 122 F CB 1.341 40.351 39.000 0.017 0.000 1.175 122 F HN 0.384 nan 8.300 nan 0.000 0.468 123 P HA 0.303 nan 4.420 nan 0.000 0.285 123 P C -2.090 175.176 177.300 -0.056 0.000 1.259 123 P CA -1.153 61.953 63.100 0.010 0.000 0.794 123 P CB 0.829 32.596 31.700 0.110 0.000 0.940 124 P HA -0.264 nan 4.420 nan 0.000 0.216 124 P C -0.209 177.020 177.300 -0.118 0.000 1.151 124 P CA 2.107 65.040 63.100 -0.277 0.000 0.953 124 P CB -0.187 31.199 31.700 -0.524 0.000 0.789 125 S N -5.786 109.882 115.700 -0.053 0.000 2.824 125 S HA -0.055 4.415 4.470 -0.000 0.000 0.853 125 S C 1.005 175.613 174.600 0.013 0.000 0.868 125 S CA 0.068 58.270 58.200 0.004 0.000 1.487 125 S CB -1.794 61.405 63.200 -0.001 0.000 1.068 125 S HN 0.145 nan 8.310 nan 0.000 0.222 126 S N 2.349 118.072 115.700 0.038 0.000 2.407 126 S HA -0.309 4.160 4.470 -0.000 0.000 0.244 126 S C 1.628 176.241 174.600 0.022 0.000 1.077 126 S CA 1.932 60.156 58.200 0.039 0.000 1.159 126 S CB -1.026 62.196 63.200 0.037 0.000 1.045 126 S HN 0.845 nan 8.310 nan 0.000 0.438 127 E N 0.882 121.086 120.200 0.007 0.000 2.028 127 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 127 E C 2.373 178.965 176.600 -0.013 0.000 0.988 127 E CA 0.842 57.240 56.400 -0.003 0.000 0.799 127 E CB -0.273 29.420 29.700 -0.012 0.000 0.755 127 E HN 0.543 nan 8.360 nan 0.000 0.447 128 E N 0.728 120.911 120.200 -0.028 0.000 2.114 128 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 128 E C 2.226 178.805 176.600 -0.035 0.000 1.008 128 E CA 1.058 57.428 56.400 -0.050 0.000 0.810 128 E CB -0.081 29.572 29.700 -0.079 0.000 0.739 128 E HN 0.196 nan 8.360 nan 0.000 0.456 129 L N 0.732 121.948 121.223 -0.012 0.000 2.156 129 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 129 L C 2.532 179.416 176.870 0.024 0.000 1.095 129 L CA 0.675 55.527 54.840 0.020 0.000 0.770 129 L CB -0.261 41.836 42.059 0.063 0.000 0.914 129 L HN 0.037 nan 8.230 nan 0.000 0.439 130 Q N -0.005 119.805 119.800 0.016 0.000 2.297 130 Q HA -0.155 4.185 4.340 -0.000 0.000 0.208 130 Q C 2.069 178.074 176.000 0.008 0.000 0.981 130 Q CA 1.529 57.341 55.803 0.015 0.000 0.876 130 Q CB -0.330 28.414 28.738 0.010 0.000 0.921 130 Q HN 0.567 nan 8.270 nan 0.000 0.446 131 A N 0.554 123.375 122.820 0.000 0.000 2.267 131 A HA 0.079 4.399 4.320 -0.000 0.000 0.213 131 A C 0.525 178.108 177.584 -0.001 0.000 1.192 131 A CA 0.415 52.449 52.037 -0.005 0.000 0.851 131 A CB -0.128 18.861 19.000 -0.017 0.000 0.881 131 A HN 0.476 nan 8.150 nan 0.000 0.494 132 N N -1.968 116.737 118.700 0.008 0.000 2.924 132 N HA -0.128 4.612 4.740 -0.000 0.000 0.246 132 N C -0.852 174.661 175.510 0.006 0.000 1.120 132 N CA 0.761 53.821 53.050 0.017 0.000 0.691 132 N CB -1.109 37.388 38.487 0.017 0.000 1.036 132 N HN 0.387 nan 8.380 nan 0.000 0.557 133 K N 0.191 120.585 120.400 -0.009 0.000 2.469 133 K HA 0.897 5.217 4.320 -0.000 0.000 0.254 133 K C -1.388 175.170 176.600 -0.071 0.000 0.939 133 K CA -0.068 56.195 56.287 -0.041 0.000 0.812 133 K CB 1.969 34.435 32.500 -0.057 0.000 1.301 133 K HN 0.235 nan 8.250 nan 0.000 0.433 134 A N 1.925 124.679 122.820 -0.110 0.000 2.684 134 A HA 0.414 4.734 4.320 -0.000 0.000 0.289 134 A C -1.099 176.334 177.584 -0.252 0.000 1.139 134 A CA -0.716 51.197 52.037 -0.207 0.000 0.793 134 A CB 0.471 19.343 19.000 -0.214 0.000 1.334 134 A HN 0.545 nan 8.150 nan 0.000 0.408 135 T N 2.446 116.849 114.554 -0.253 0.000 2.837 135 T HA 0.652 5.002 4.350 -0.000 0.000 0.285 135 T C -0.047 174.490 174.700 -0.270 0.000 0.984 135 T CA -0.361 61.588 62.100 -0.252 0.000 1.049 135 T CB 0.967 69.682 68.868 -0.255 0.000 0.947 135 T HN 0.492 nan 8.240 nan 0.000 0.472 136 L N 1.667 122.735 121.223 -0.260 0.000 2.329 136 L HA 0.827 5.167 4.340 -0.000 0.000 0.279 136 L C -0.627 176.292 176.870 0.082 0.000 1.014 136 L CA -1.267 53.490 54.840 -0.139 0.000 0.814 136 L CB 1.397 43.345 42.059 -0.184 0.000 1.257 136 L HN 0.307 nan 8.230 nan 0.000 0.424 137 V N 1.568 121.621 119.914 0.232 0.000 2.487 137 V HA 0.285 4.405 4.120 -0.000 0.000 0.298 137 V C -0.629 175.750 176.094 0.475 0.000 1.028 137 V CA -0.502 61.995 62.300 0.328 0.000 0.860 137 V CB 1.985 33.842 31.823 0.058 0.000 0.991 137 V HN 0.946 nan 8.190 nan 0.000 0.427 138 c N 7.073 125.941 118.600 0.446 0.000 2.239 138 c HA 0.654 5.223 4.570 -0.000 0.000 0.325 138 c C -0.187 173.995 174.090 0.153 0.000 1.231 138 c CA -0.628 55.801 56.329 0.166 0.000 1.652 138 c CB -0.195 42.130 42.510 -0.308 0.000 2.284 138 c HN 0.791 nan 8.230 nan 0.000 0.499 139 L N 8.166 129.517 121.223 0.213 0.000 2.264 139 L HA 0.619 4.959 4.340 -0.000 0.000 0.287 139 L C -0.621 176.317 176.870 0.113 0.000 1.039 139 L CA 0.163 55.112 54.840 0.182 0.000 0.829 139 L CB 0.456 42.685 42.059 0.283 0.000 1.211 139 L HN 0.569 nan 8.230 nan 0.000 0.427 140 I N 4.832 125.449 120.570 0.079 0.000 2.315 140 I HA 0.580 4.750 4.170 -0.000 0.000 0.291 140 I C 0.146 176.382 176.117 0.200 0.000 1.006 140 I CA 0.338 61.662 61.300 0.040 0.000 1.265 140 I CB 1.344 39.290 38.000 -0.089 0.000 1.387 140 I HN 0.701 nan 8.210 nan 0.000 0.475 141 S N 1.815 117.649 115.700 0.223 0.000 2.607 141 S HA 0.603 5.073 4.470 -0.000 0.000 0.273 141 S C -0.611 174.171 174.600 0.304 0.000 1.148 141 S CA -0.986 57.386 58.200 0.287 0.000 0.833 141 S CB 1.446 64.739 63.200 0.156 0.000 1.130 141 S HN 0.652 nan 8.310 nan 0.000 0.470 142 D N -0.074 120.447 120.400 0.201 0.000 2.723 142 D HA -0.112 4.528 4.640 -0.000 0.000 0.236 142 D C -0.513 175.898 176.300 0.186 0.000 1.138 142 D CA 1.620 55.692 54.000 0.119 0.000 0.676 142 D CB -1.652 39.199 40.800 0.084 0.000 1.069 142 D HN 0.608 nan 8.370 nan 0.000 0.430 143 F N -0.939 119.035 119.950 0.041 0.000 2.507 143 F HA 0.773 5.300 4.527 -0.000 0.000 0.327 143 F C -0.629 175.294 175.800 0.206 0.000 1.068 143 F CA -1.582 56.393 58.000 -0.041 0.000 0.965 143 F CB 1.264 40.015 39.000 -0.415 0.000 1.192 143 F HN -0.074 nan 8.300 nan 0.000 0.476 144 Y N 2.662 123.067 120.300 0.174 0.000 2.479 144 Y HA 0.637 5.186 4.550 -0.000 0.000 0.338 144 Y C -3.184 172.891 175.900 0.293 0.000 1.055 144 Y CA -2.709 55.492 58.100 0.170 0.000 1.023 144 Y CB 2.543 41.090 38.460 0.145 0.000 1.287 144 Y HN 0.473 nan 8.280 nan 0.000 0.447 145 P HA 0.231 nan 4.420 nan 0.000 0.274 145 P C 0.054 177.168 177.300 -0.309 0.000 1.246 145 P CA -0.156 62.388 63.100 -0.926 0.000 0.795 145 P CB 0.856 32.084 31.700 -0.787 0.000 1.006 146 G N 0.500 108.847 108.800 -0.756 0.000 3.084 146 G HA2 0.319 4.279 3.960 -0.000 0.000 0.254 146 G HA3 0.319 4.279 3.960 -0.000 0.000 0.254 146 G C -0.003 174.841 174.900 -0.093 0.000 0.834 146 G CA 0.062 44.714 45.100 -0.746 0.000 1.999 146 G HN 0.636 nan 8.290 nan 0.000 0.611 147 A N 0.498 123.426 122.820 0.181 0.000 2.340 147 A HA 0.725 5.044 4.320 -0.000 0.000 0.297 147 A C -0.349 177.339 177.584 0.174 0.000 1.195 147 A CA -0.531 51.574 52.037 0.113 0.000 0.769 147 A CB 1.449 20.436 19.000 -0.021 0.000 1.163 147 A HN 1.058 nan 8.150 nan 0.000 0.472 148 V N -0.135 119.811 119.914 0.053 0.000 3.040 148 V HA 0.940 5.060 4.120 -0.000 0.000 0.312 148 V C -0.202 175.851 176.094 -0.069 0.000 1.115 148 V CA -0.698 61.545 62.300 -0.095 0.000 0.998 148 V CB 1.514 33.105 31.823 -0.387 0.000 1.042 148 V HN 0.815 nan 8.190 nan 0.000 0.433 149 T N 0.344 114.846 114.554 -0.088 0.000 2.912 149 T HA 0.810 5.160 4.350 -0.000 0.000 0.288 149 T C -0.696 173.938 174.700 -0.109 0.000 1.030 149 T CA -0.755 61.301 62.100 -0.072 0.000 1.020 149 T CB 1.946 70.783 68.868 -0.052 0.000 1.056 149 T HN 0.813 nan 8.240 nan 0.000 0.480 150 V N 1.311 121.166 119.914 -0.097 0.000 2.488 150 V HA 0.717 4.837 4.120 -0.000 0.000 0.293 150 V C -0.191 175.831 176.094 -0.120 0.000 1.027 150 V CA -0.765 61.439 62.300 -0.160 0.000 0.862 150 V CB 1.116 32.844 31.823 -0.158 0.000 1.008 150 V HN 1.257 nan 8.190 nan 0.000 0.428 151 A N 4.517 127.233 122.820 -0.172 0.000 2.337 151 A HA 0.986 5.306 4.320 -0.000 0.000 0.331 151 A C -1.669 175.819 177.584 -0.160 0.000 1.137 151 A CA -0.515 51.486 52.037 -0.060 0.000 0.807 151 A CB 1.194 20.180 19.000 -0.024 0.000 1.250 151 A HN 0.749 nan 8.150 nan 0.000 0.468 152 W N 0.053 121.359 121.300 0.011 0.000 2.844 152 W HA 0.679 5.339 4.660 -0.000 0.000 0.340 152 W C -0.217 176.333 176.519 0.052 0.000 1.093 152 W CA -0.513 56.853 57.345 0.036 0.000 1.212 152 W CB 2.030 31.510 29.460 0.032 0.000 1.422 152 W HN 0.510 nan 8.180 nan 0.000 0.515 153 K N 1.965 122.571 120.400 0.343 0.000 2.572 153 K HA 0.645 4.965 4.320 -0.000 0.000 0.244 153 K C -0.503 176.237 176.600 0.234 0.000 0.965 153 K CA -0.474 55.940 56.287 0.211 0.000 0.943 153 K CB 1.044 33.618 32.500 0.124 0.000 1.154 153 K HN 0.483 nan 8.250 nan 0.000 0.447 154 A N 4.196 127.129 122.820 0.188 0.000 2.475 154 A HA 0.243 4.563 4.320 -0.000 0.000 0.293 154 A C 0.119 177.649 177.584 -0.090 0.000 1.252 154 A CA 0.255 52.288 52.037 -0.007 0.000 0.920 154 A CB -0.425 18.596 19.000 0.033 0.000 1.125 154 A HN 0.948 nan 8.150 nan 0.000 0.528 155 D N 1.801 122.085 120.400 -0.192 0.000 3.639 155 D HA -0.224 4.416 4.640 -0.000 0.000 0.162 155 D C 1.290 177.591 176.300 0.002 0.000 1.054 155 D CA 2.240 56.204 54.000 -0.060 0.000 1.085 155 D CB -1.123 39.684 40.800 0.013 0.000 0.547 155 D HN 0.819 nan 8.370 nan 0.000 0.595 156 G N -0.410 108.401 108.800 0.018 0.000 3.233 156 G HA2 0.397 4.357 3.960 -0.000 0.000 0.227 156 G HA3 0.397 4.357 3.960 -0.000 0.000 0.227 156 G C -0.015 174.906 174.900 0.035 0.000 1.175 156 G CA 0.796 45.911 45.100 0.025 0.000 0.781 156 G HN 0.238 nan 8.290 nan 0.000 0.542 157 S N 0.003 115.730 115.700 0.046 0.000 2.638 157 S HA 0.654 5.124 4.470 -0.000 0.000 0.302 157 S C -2.832 171.812 174.600 0.075 0.000 1.096 157 S CA -0.997 57.236 58.200 0.055 0.000 0.953 157 S CB 2.746 65.980 63.200 0.056 0.000 1.107 157 S HN -0.075 nan 8.310 nan 0.000 0.503 158 P HA 0.536 nan 4.420 nan 0.000 0.278 158 P C -1.362 175.998 177.300 0.101 0.000 1.258 158 P CA -0.547 62.608 63.100 0.091 0.000 0.811 158 P CB 0.794 32.536 31.700 0.069 0.000 1.063 159 V N 1.512 121.502 119.914 0.126 0.000 2.932 159 V HA 0.381 4.501 4.120 -0.000 0.000 0.307 159 V C -0.443 175.709 176.094 0.097 0.000 1.147 159 V CA -0.432 61.928 62.300 0.101 0.000 0.951 159 V CB 2.023 33.904 31.823 0.097 0.000 1.031 159 V HN 0.473 nan 8.190 nan 0.000 0.426 160 K N 4.419 124.847 120.400 0.047 0.000 2.448 160 K HA 0.723 5.043 4.320 -0.000 0.000 0.220 160 K C 1.827 178.415 176.600 -0.020 0.000 1.259 160 K CA 0.735 57.041 56.287 0.030 0.000 0.810 160 K CB -0.873 31.644 32.500 0.028 0.000 1.540 160 K HN 0.965 nan 8.250 nan 0.000 0.434 161 A N 1.448 124.257 122.820 -0.018 0.000 2.444 161 A HA -0.316 4.004 4.320 -0.000 0.000 0.267 161 A C 1.969 179.511 177.584 -0.070 0.000 2.810 161 A CA 2.738 54.754 52.037 -0.034 0.000 1.029 161 A CB -2.079 16.905 19.000 -0.025 0.000 0.520 161 A HN 0.549 nan 8.150 nan 0.000 0.443 162 G N -1.418 107.312 108.800 -0.117 0.000 3.424 162 G HA2 0.433 4.393 3.960 -0.000 0.000 0.263 162 G HA3 0.433 4.393 3.960 -0.000 0.000 0.263 162 G C 0.104 174.863 174.900 -0.235 0.000 1.310 162 G CA 0.532 45.542 45.100 -0.150 0.000 1.089 162 G HN 0.607 nan 8.290 nan 0.000 0.534 163 V N 0.180 119.962 119.914 -0.219 0.000 2.743 163 V HA 0.521 4.641 4.120 -0.000 0.000 0.301 163 V C -0.320 175.605 176.094 -0.282 0.000 1.057 163 V CA -0.636 61.515 62.300 -0.249 0.000 1.006 163 V CB 1.779 33.562 31.823 -0.068 0.000 1.024 163 V HN 0.199 nan 8.190 nan 0.000 0.473 164 E N 1.434 121.368 120.200 -0.444 0.000 2.466 164 E HA 0.270 4.620 4.350 -0.000 0.000 0.308 164 E C -1.276 175.084 176.600 -0.400 0.000 0.933 164 E CA -0.342 55.741 56.400 -0.528 0.000 0.800 164 E CB 1.920 31.055 29.700 -0.943 0.000 1.434 164 E HN 0.690 nan 8.360 nan 0.000 0.389 165 T N 1.904 116.373 114.554 -0.141 0.000 2.756 165 T HA 0.337 4.687 4.350 -0.000 0.000 0.290 165 T C 0.670 175.368 174.700 -0.003 0.000 0.985 165 T CA -0.570 61.514 62.100 -0.027 0.000 0.955 165 T CB 0.937 69.817 68.868 0.020 0.000 0.930 165 T HN 0.435 nan 8.240 nan 0.000 0.451 166 T N 1.392 115.966 114.554 0.034 0.000 2.726 166 T HA 0.357 4.707 4.350 -0.000 0.000 0.294 166 T C -0.049 174.695 174.700 0.075 0.000 1.013 166 T CA -0.756 61.380 62.100 0.059 0.000 0.996 166 T CB 0.380 69.299 68.868 0.085 0.000 1.016 166 T HN 0.464 nan 8.240 nan 0.000 0.529 167 K N 1.631 122.081 120.400 0.084 0.000 2.159 167 K HA 0.414 4.734 4.320 -0.000 0.000 0.266 167 K C -2.494 174.193 176.600 0.145 0.000 0.975 167 K CA -2.140 54.208 56.287 0.102 0.000 0.865 167 K CB 0.995 33.542 32.500 0.078 0.000 1.087 167 K HN 0.536 nan 8.250 nan 0.000 0.446 168 P HA -0.026 nan 4.420 nan 0.000 0.263 168 P C -0.847 176.637 177.300 0.307 0.000 1.195 168 P CA 0.058 63.332 63.100 0.291 0.000 0.762 168 P CB 0.635 32.528 31.700 0.321 0.000 0.799 169 S N 3.112 118.927 115.700 0.193 0.000 2.525 169 S HA 0.272 4.742 4.470 -0.000 0.000 0.290 169 S C 0.182 174.673 174.600 -0.182 0.000 1.152 169 S CA -0.965 57.273 58.200 0.063 0.000 1.072 169 S CB 1.119 64.333 63.200 0.023 0.000 1.027 169 S HN 0.309 nan 8.310 nan 0.000 0.500 170 K N 2.278 122.467 120.400 -0.351 0.000 2.436 170 K HA 0.108 4.428 4.320 -0.000 0.000 0.275 170 K C 0.481 176.855 176.600 -0.375 0.000 0.999 170 K CA 0.030 55.908 56.287 -0.683 0.000 0.980 170 K CB 0.401 32.617 32.500 -0.473 0.000 0.919 170 K HN 0.647 nan 8.250 nan 0.000 0.484 171 Q N 0.230 119.805 119.800 -0.375 0.000 2.796 171 Q HA 0.186 4.525 4.340 -0.000 0.000 0.178 171 Q C -0.147 175.726 176.000 -0.211 0.000 1.063 171 Q CA -0.765 54.907 55.803 -0.220 0.000 0.848 171 Q CB 0.394 29.034 28.738 -0.165 0.000 3.016 171 Q HN 0.583 nan 8.270 nan 0.000 0.413 172 S N 1.827 117.431 115.700 -0.160 0.000 3.681 172 S HA 0.404 4.874 4.470 -0.000 0.000 0.203 172 S C -0.778 173.742 174.600 -0.133 0.000 1.408 172 S CA -0.712 57.394 58.200 -0.155 0.000 0.942 172 S CB -1.126 62.004 63.200 -0.117 0.000 1.437 172 S HN 0.610 nan 8.310 nan 0.000 0.482 173 N N 0.098 118.700 118.700 -0.163 0.000 4.835 173 N HA -0.009 4.731 4.740 -0.000 0.000 0.204 173 N C -1.667 173.729 175.510 -0.189 0.000 1.197 173 N CA -0.651 52.315 53.050 -0.141 0.000 0.816 173 N CB -0.078 38.347 38.487 -0.103 0.000 1.534 173 N HN 0.139 nan 8.380 nan 0.000 0.497 174 N N 0.069 118.673 118.700 -0.160 0.000 3.091 174 N HA 0.088 4.828 4.740 -0.000 0.000 0.301 174 N C -0.959 174.565 175.510 0.024 0.000 1.325 174 N CA 0.110 53.090 53.050 -0.117 0.000 1.143 174 N CB -0.005 38.418 38.487 -0.106 0.000 1.450 174 N HN 0.233 nan 8.380 nan 0.000 0.542 175 K N 0.695 120.988 120.400 -0.179 0.000 2.203 175 K HA 0.367 4.687 4.320 -0.000 0.000 0.251 175 K C -0.582 175.760 176.600 -0.431 0.000 0.944 175 K CA -0.550 55.678 56.287 -0.099 0.000 0.829 175 K CB 1.331 33.790 32.500 -0.067 0.000 1.125 175 K HN 0.018 nan 8.250 nan 0.000 0.430 176 Y N -0.617 119.384 120.300 -0.499 0.000 2.650 176 Y HA 0.655 5.205 4.550 -0.000 0.000 0.331 176 Y C -0.118 175.614 175.900 -0.280 0.000 1.082 176 Y CA -1.069 56.717 58.100 -0.524 0.000 1.171 176 Y CB 1.965 39.876 38.460 -0.914 0.000 1.326 176 Y HN 0.602 nan 8.280 nan 0.000 0.513 177 A N 0.427 123.293 122.820 0.077 0.000 2.398 177 A HA 0.838 5.158 4.320 -0.000 0.000 0.301 177 A C -1.407 176.343 177.584 0.276 0.000 1.041 177 A CA -0.380 51.786 52.037 0.214 0.000 0.711 177 A CB 0.759 19.819 19.000 0.099 0.000 1.240 177 A HN 0.974 nan 8.150 nan 0.000 0.420 178 A N 2.054 125.068 122.820 0.323 0.000 3.082 178 A HA 0.615 4.935 4.320 -0.000 0.000 0.328 178 A C -0.091 177.576 177.584 0.138 0.000 1.089 178 A CA -0.220 51.954 52.037 0.228 0.000 0.802 178 A CB -0.003 19.166 19.000 0.282 0.000 1.138 178 A HN 0.812 nan 8.150 nan 0.000 0.474 179 S N 2.069 117.846 115.700 0.129 0.000 2.430 179 S HA 0.376 4.846 4.470 -0.000 0.000 0.282 179 S C 0.788 175.479 174.600 0.151 0.000 1.186 179 S CA 0.128 58.407 58.200 0.132 0.000 1.060 179 S CB 0.198 63.473 63.200 0.125 0.000 0.966 179 S HN 0.997 nan 8.310 nan 0.000 0.501 180 S N 3.531 119.334 115.700 0.172 0.000 2.565 180 S HA 0.760 5.230 4.470 -0.000 0.000 0.290 180 S C -0.664 174.210 174.600 0.456 0.000 1.150 180 S CA -0.848 57.487 58.200 0.225 0.000 1.058 180 S CB 0.624 63.982 63.200 0.264 0.000 1.032 180 S HN 0.659 nan 8.310 nan 0.000 0.510 181 Y N 0.525 120.982 120.300 0.261 0.000 2.570 181 Y HA 0.793 5.343 4.550 -0.000 0.000 0.345 181 Y C -1.153 174.567 175.900 -0.300 0.000 1.014 181 Y CA -1.648 56.487 58.100 0.058 0.000 1.063 181 Y CB 1.198 39.632 38.460 -0.042 0.000 1.272 181 Y HN 0.727 nan 8.280 nan 0.000 0.477 182 L N 3.106 124.059 121.223 -0.449 0.000 2.362 182 L HA 0.580 4.920 4.340 -0.000 0.000 0.275 182 L C -0.764 175.920 176.870 -0.309 0.000 0.998 182 L CA -0.697 53.737 54.840 -0.677 0.000 0.820 182 L CB 2.053 43.320 42.059 -1.320 0.000 1.270 182 L HN 0.977 nan 8.230 nan 0.000 0.415 183 S N 5.435 121.026 115.700 -0.180 0.000 2.601 183 S HA 0.622 5.092 4.470 -0.000 0.000 0.312 183 S C -0.774 173.740 174.600 -0.143 0.000 1.107 183 S CA -0.795 57.329 58.200 -0.127 0.000 1.129 183 S CB 0.665 63.848 63.200 -0.028 0.000 0.982 183 S HN 0.407 nan 8.310 nan 0.000 0.469 184 L N 1.346 122.465 121.223 -0.173 0.000 2.299 184 L HA 0.875 5.215 4.340 -0.000 0.000 0.268 184 L C 0.607 177.451 176.870 -0.043 0.000 1.012 184 L CA -0.938 53.842 54.840 -0.099 0.000 0.816 184 L CB -0.084 41.909 42.059 -0.109 0.000 1.355 184 L HN 0.633 nan 8.230 nan 0.000 0.457 185 T N -3.325 111.244 114.554 0.024 0.000 2.902 185 T HA 0.492 4.842 4.350 -0.000 0.000 0.280 185 T C -1.803 172.979 174.700 0.136 0.000 0.992 185 T CA -1.603 60.531 62.100 0.057 0.000 1.015 185 T CB 1.391 70.293 68.868 0.057 0.000 1.044 185 T HN 0.590 nan 8.240 nan 0.000 0.520 186 P HA -0.117 nan 4.420 nan 0.000 0.215 186 P C 0.953 178.379 177.300 0.210 0.000 1.157 186 P CA 1.352 64.588 63.100 0.227 0.000 0.868 186 P CB 0.002 31.795 31.700 0.155 0.000 0.788 187 E N -0.534 119.747 120.200 0.135 0.000 2.455 187 E HA -0.157 4.193 4.350 -0.000 0.000 0.202 187 E C 2.195 178.879 176.600 0.139 0.000 1.045 187 E CA 0.957 57.420 56.400 0.104 0.000 0.872 187 E CB -0.543 29.200 29.700 0.071 0.000 0.792 187 E HN 0.487 nan 8.360 nan 0.000 0.542 188 Q N -1.322 118.600 119.800 0.204 0.000 2.287 188 Q HA 0.040 4.380 4.340 -0.000 0.000 0.201 188 Q C 1.662 177.941 176.000 0.466 0.000 0.946 188 Q CA 0.321 56.296 55.803 0.288 0.000 0.868 188 Q CB -0.188 28.681 28.738 0.218 0.000 0.967 188 Q HN 0.494 nan 8.270 nan 0.000 0.516 189 W N 1.665 123.084 121.300 0.199 0.000 2.425 189 W HA -0.120 4.540 4.660 -0.000 0.000 0.277 189 W C 0.919 177.581 176.519 0.240 0.000 1.231 189 W CA 1.029 58.524 57.345 0.251 0.000 1.248 189 W CB 0.347 29.871 29.460 0.107 0.000 1.117 189 W HN 0.020 nan 8.180 nan 0.000 0.568 190 K N -0.204 120.189 120.400 -0.011 0.000 2.335 190 K HA 0.047 4.366 4.320 -0.000 0.000 0.195 190 K C 1.265 177.809 176.600 -0.094 0.000 1.058 190 K CA 0.312 56.492 56.287 -0.178 0.000 0.988 190 K CB 0.160 32.586 32.500 -0.124 0.000 0.880 190 K HN -0.254 nan 8.250 nan 0.000 0.513 191 S N 1.373 117.069 115.700 -0.007 0.000 3.864 191 S HA 0.109 4.579 4.470 -0.000 0.000 0.202 191 S C -1.099 173.367 174.600 -0.222 0.000 1.402 191 S CA 0.097 58.244 58.200 -0.088 0.000 1.072 191 S CB -0.419 62.753 63.200 -0.046 0.000 1.383 191 S HN 0.251 nan 8.310 nan 0.000 0.458 192 H N -0.772 118.241 119.070 -0.095 0.000 3.114 192 H HA 0.206 4.762 4.556 -0.000 0.000 0.325 192 H C 0.521 175.700 175.328 -0.248 0.000 1.206 192 H CA -0.755 55.182 56.048 -0.185 0.000 1.316 192 H CB 0.874 30.475 29.762 -0.268 0.000 1.981 192 H HN 0.007 nan 8.280 nan 0.000 0.527 193 R N 1.303 121.758 120.500 -0.075 0.000 2.100 193 R HA 0.228 4.568 4.340 -0.000 0.000 0.220 193 R C -0.446 175.797 176.300 -0.094 0.000 1.091 193 R CA 1.051 57.094 56.100 -0.095 0.000 0.986 193 R CB 0.313 30.574 30.300 -0.066 0.000 0.888 193 R HN 0.486 nan 8.270 nan 0.000 0.444 194 S N -2.291 113.335 115.700 -0.125 0.000 2.672 194 S HA 0.543 5.012 4.470 -0.000 0.000 0.271 194 S C -1.973 172.544 174.600 -0.139 0.000 1.171 194 S CA -0.520 57.659 58.200 -0.034 0.000 0.817 194 S CB 1.407 64.615 63.200 0.013 0.000 1.150 194 S HN 0.180 nan 8.310 nan 0.000 0.478 195 Y N 0.474 120.894 120.300 0.199 0.000 2.399 195 Y HA 0.585 5.135 4.550 -0.000 0.000 0.327 195 Y C -0.311 175.725 175.900 0.226 0.000 1.111 195 Y CA -0.476 57.752 58.100 0.213 0.000 1.047 195 Y CB 2.149 40.778 38.460 0.281 0.000 1.259 195 Y HN 0.549 nan 8.280 nan 0.000 0.434 196 S N 2.210 118.125 115.700 0.358 0.000 2.502 196 S HA 0.518 4.987 4.470 -0.000 0.000 0.304 196 S C -1.196 173.473 174.600 0.115 0.000 1.097 196 S CA -0.475 57.844 58.200 0.198 0.000 1.045 196 S CB 0.804 64.067 63.200 0.104 0.000 1.019 196 S HN 0.773 nan 8.310 nan 0.000 0.481 197 c N 5.152 123.687 118.600 -0.108 0.000 2.285 197 c HA 0.566 5.136 4.570 -0.000 0.000 0.335 197 c C -0.008 173.894 174.090 -0.313 0.000 1.267 197 c CA -0.331 55.711 56.329 -0.480 0.000 1.762 197 c CB -0.282 41.786 42.510 -0.736 0.000 2.365 197 c HN 0.901 nan 8.230 nan 0.000 0.527 198 Q N 4.467 124.084 119.800 -0.305 0.000 2.333 198 Q HA 0.635 4.975 4.340 -0.000 0.000 0.265 198 Q C -1.476 174.401 176.000 -0.205 0.000 0.989 198 Q CA -0.373 55.318 55.803 -0.188 0.000 0.842 198 Q CB 1.363 30.037 28.738 -0.107 0.000 1.262 198 Q HN 0.687 nan 8.270 nan 0.000 0.451 199 V N 3.741 123.550 119.914 -0.175 0.000 2.340 199 V HA 0.273 4.393 4.120 -0.000 0.000 0.277 199 V C -0.454 175.565 176.094 -0.125 0.000 1.017 199 V CA -0.788 61.404 62.300 -0.180 0.000 0.820 199 V CB 1.185 32.873 31.823 -0.225 0.000 1.028 199 V HN 0.834 nan 8.190 nan 0.000 0.436 200 T N 2.304 116.797 114.554 -0.101 0.000 2.723 200 T HA 0.432 4.782 4.350 -0.000 0.000 0.297 200 T C -0.380 174.294 174.700 -0.044 0.000 0.925 200 T CA -0.132 61.930 62.100 -0.064 0.000 1.030 200 T CB 0.235 69.068 68.868 -0.059 0.000 0.905 200 T HN 0.776 nan 8.240 nan 0.000 0.502 201 H N 2.285 121.270 119.070 -0.142 0.000 2.646 201 H HA 0.299 4.855 4.556 -0.000 0.000 0.328 201 H C 0.412 175.691 175.328 -0.082 0.000 0.998 201 H CA -0.475 55.486 56.048 -0.144 0.000 1.225 201 H CB 0.538 30.170 29.762 -0.217 0.000 1.457 201 H HN 0.664 nan 8.280 nan 0.000 0.505 202 E N 3.610 123.558 120.200 -0.420 0.000 2.805 202 E HA -0.286 4.064 4.350 -0.000 0.000 0.266 202 E C 0.851 177.336 176.600 -0.191 0.000 1.092 202 E CA 1.320 57.488 56.400 -0.388 0.000 0.781 202 E CB -1.493 27.837 29.700 -0.618 0.000 1.379 202 E HN 1.171 nan 8.360 nan 0.000 0.433 203 G N -1.113 107.615 108.800 -0.121 0.000 2.545 203 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.195 203 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.195 203 G C 0.154 175.029 174.900 -0.042 0.000 1.009 203 G CA 0.006 45.065 45.100 -0.069 0.000 0.703 203 G HN 0.264 nan 8.290 nan 0.000 0.479 204 S N 1.934 117.615 115.700 -0.031 0.000 2.452 204 S HA 0.600 5.070 4.470 -0.000 0.000 0.284 204 S C -0.051 174.543 174.600 -0.010 0.000 1.171 204 S CA -0.034 58.164 58.200 -0.004 0.000 1.064 204 S CB 1.661 64.880 63.200 0.032 0.000 0.967 204 S HN 0.444 nan 8.310 nan 0.000 0.484 205 T N 3.121 117.662 114.554 -0.021 0.000 2.749 205 T HA 0.490 4.840 4.350 -0.000 0.000 0.287 205 T C -0.085 174.593 174.700 -0.037 0.000 0.970 205 T CA -0.587 61.492 62.100 -0.035 0.000 0.980 205 T CB 0.683 69.530 68.868 -0.035 0.000 0.924 205 T HN 0.363 nan 8.240 nan 0.000 0.456 206 V N 2.942 122.822 119.914 -0.056 0.000 2.555 206 V HA 0.621 4.741 4.120 -0.000 0.000 0.302 206 V C -0.059 175.987 176.094 -0.079 0.000 1.038 206 V CA -0.877 61.387 62.300 -0.060 0.000 0.887 206 V CB 1.900 33.684 31.823 -0.065 0.000 0.991 206 V HN 0.891 nan 8.190 nan 0.000 0.434 207 E N 2.647 122.808 120.200 -0.065 0.000 2.275 207 E HA 0.592 4.942 4.350 -0.000 0.000 0.270 207 E C -1.562 175.005 176.600 -0.055 0.000 0.882 207 E CA -0.918 55.440 56.400 -0.070 0.000 0.758 207 E CB 2.395 32.066 29.700 -0.047 0.000 1.195 207 E HN 0.551 nan 8.360 nan 0.000 0.419 208 K N 1.540 121.900 120.400 -0.066 0.000 2.324 208 K HA 0.480 4.800 4.320 -0.000 0.000 0.253 208 K C -1.570 175.030 176.600 -0.001 0.000 0.932 208 K CA -0.476 55.787 56.287 -0.041 0.000 0.799 208 K CB 2.041 34.502 32.500 -0.065 0.000 1.154 208 K HN 0.400 nan 8.250 nan 0.000 0.425 209 T N 1.613 116.187 114.554 0.033 0.000 2.815 209 T HA 0.264 4.614 4.350 -0.000 0.000 0.289 209 T C -1.017 173.759 174.700 0.126 0.000 1.000 209 T CA -0.690 61.464 62.100 0.091 0.000 0.958 209 T CB 1.368 70.281 68.868 0.075 0.000 0.944 209 T HN 0.302 nan 8.240 nan 0.000 0.442 210 V N 3.793 123.834 119.914 0.212 0.000 2.372 210 V HA 0.618 4.738 4.120 -0.000 0.000 0.261 210 V C 0.325 176.616 176.094 0.327 0.000 1.055 210 V CA -0.529 61.931 62.300 0.267 0.000 0.930 210 V CB -0.417 31.592 31.823 0.311 0.000 1.031 210 V HN 1.080 nan 8.190 nan 0.000 0.479 211 A N 8.260 131.211 122.820 0.217 0.000 2.320 211 A HA 0.629 4.949 4.320 -0.000 0.000 0.287 211 A C -1.139 176.555 177.584 0.183 0.000 1.181 211 A CA -1.341 50.786 52.037 0.150 0.000 0.831 211 A CB 0.548 19.593 19.000 0.074 0.000 1.102 211 A HN 0.748 nan 8.150 nan 0.000 0.513 212 P HA -0.154 nan 4.420 nan 0.000 0.218 212 P C 0.601 177.940 177.300 0.065 0.000 1.154 212 P CA 1.472 64.513 63.100 -0.100 0.000 0.872 212 P CB -0.379 30.979 31.700 -0.570 0.000 0.790 213 T N 1.539 116.104 114.554 0.018 0.000 2.708 213 T HA 0.157 4.507 4.350 -0.000 0.000 0.257 213 T C 0.355 175.097 174.700 0.071 0.000 1.002 213 T CA 0.376 62.494 62.100 0.031 0.000 1.269 213 T CB -0.768 68.106 68.868 0.011 0.000 0.966 213 T HN 0.357 nan 8.240 nan 0.000 0.534 214 E N 0.952 121.202 120.200 0.084 0.000 1.894 214 E HA 0.388 4.738 4.350 -0.000 0.000 0.215 214 E C 0.122 176.774 176.600 0.086 0.000 1.642 214 E CA -0.694 55.759 56.400 0.087 0.000 1.032 214 E CB -0.326 29.440 29.700 0.110 0.000 1.625 214 E HN 0.282 nan 8.360 nan 0.000 0.591 215 C N 0.364 119.716 119.300 0.086 0.000 8.272 215 C HA 0.588 5.048 4.460 -0.000 0.000 0.257 215 C C 1.095 176.139 174.990 0.091 0.000 1.406 215 C CA 0.890 59.953 59.018 0.075 0.000 1.965 215 C CB -0.872 26.904 27.740 0.061 0.000 1.773 215 C HN 0.699 nan 8.230 nan 0.000 0.287 216 S N 0.000 115.754 115.700 0.091 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.253 58.200 0.088 0.000 1.107 216 S CB 0.000 63.237 63.200 0.061 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517