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 1dlh_1_B DATA FIRST_RESID 3 DATA SEQUENCE TRPRFLWQLK FEcHFFNGTE RVRLLERCIY NQEESVRFDS DVGEYRAVTE DATA SEQUENCE LGRPDAEYWN SQKDLLEQRR AAVDTYcRHN YGVGESFTVQ RRVEPKVTVY DATA SEQUENCE PSKTQPLQHH NLLVcSVSGF YPGSIEVRWF RNGQEEKAGV VSTGLIQNGD DATA SEQUENCE WTFQTLVMLE TVPRSGEVYT cQVEHPSVTS PLTVEWRA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.705 174.700 0.008 0.000 1.109 3 T CA 0.000 62.105 62.100 0.009 0.000 1.349 3 T CB 0.000 68.870 68.868 0.003 0.000 0.612 4 R N 1.494 122.007 120.500 0.022 0.000 2.973 4 R HA 0.397 4.736 4.340 -0.001 0.000 0.277 4 R C -2.582 173.720 176.300 0.003 0.000 1.000 4 R CA -0.975 55.144 56.100 0.032 0.000 1.175 4 R CB -1.629 28.711 30.300 0.067 0.000 1.113 4 R HN 0.300 nan 8.270 nan 0.000 0.495 5 P HA 0.236 nan 4.420 nan 0.000 0.274 5 P C -0.692 176.452 177.300 -0.260 0.000 1.237 5 P CA -0.227 62.786 63.100 -0.144 0.000 0.793 5 P CB 0.726 32.352 31.700 -0.123 0.000 0.977 6 R N 1.345 121.571 120.500 -0.456 0.000 2.732 6 R HA 0.643 4.983 4.340 -0.001 0.000 0.278 6 R C -0.855 174.992 176.300 -0.755 0.000 0.976 6 R CA -0.517 55.360 56.100 -0.372 0.000 0.963 6 R CB 0.897 31.103 30.300 -0.157 0.000 1.150 6 R HN 0.431 nan 8.270 nan 0.000 0.478 7 F N 1.162 121.159 119.950 0.078 0.000 2.562 7 F HA 0.420 4.946 4.527 -0.001 0.000 0.319 7 F C -0.467 175.420 175.800 0.145 0.000 1.154 7 F CA -0.832 57.247 58.000 0.132 0.000 0.931 7 F CB 1.699 40.844 39.000 0.240 0.000 1.198 7 F HN 0.186 nan 8.300 nan 0.000 0.444 8 L N 4.489 125.851 121.223 0.230 0.000 2.362 8 L HA 0.592 4.931 4.340 -0.001 0.000 0.275 8 L C -1.641 175.421 176.870 0.320 0.000 0.998 8 L CA -0.384 54.576 54.840 0.200 0.000 0.820 8 L CB 1.853 43.931 42.059 0.032 0.000 1.270 8 L HN 0.765 nan 8.230 nan 0.000 0.415 9 W N 6.629 128.049 121.300 0.200 0.000 2.702 9 W HA 0.570 5.230 4.660 -0.001 0.000 0.331 9 W C -1.647 174.956 176.519 0.141 0.000 1.049 9 W CA -0.526 56.955 57.345 0.227 0.000 1.230 9 W CB 1.978 31.574 29.460 0.227 0.000 1.408 9 W HN 0.692 nan 8.180 nan 0.000 0.492 10 Q N 4.246 123.622 119.800 -0.706 0.000 2.421 10 Q HA 0.622 4.962 4.340 -0.001 0.000 0.280 10 Q C -2.203 173.389 176.000 -0.680 0.000 1.085 10 Q CA -0.841 54.690 55.803 -0.454 0.000 0.807 10 Q CB 3.044 31.626 28.738 -0.260 0.000 1.405 10 Q HN 0.570 nan 8.270 nan 0.000 0.419 11 L N 1.819 122.841 121.223 -0.333 0.000 2.464 11 L HA 0.633 4.973 4.340 -0.001 0.000 0.266 11 L C -2.053 174.706 176.870 -0.185 0.000 0.965 11 L CA -0.066 54.608 54.840 -0.278 0.000 0.833 11 L CB 1.974 43.992 42.059 -0.068 0.000 1.296 11 L HN 0.567 nan 8.230 nan 0.000 0.405 12 K N 5.166 125.383 120.400 -0.304 0.000 2.507 12 K HA 0.562 4.882 4.320 -0.001 0.000 0.251 12 K C -1.798 174.647 176.600 -0.258 0.000 0.943 12 K CA -0.311 55.885 56.287 -0.151 0.000 0.794 12 K CB 1.961 34.414 32.500 -0.078 0.000 1.188 12 K HN 0.308 nan 8.250 nan 0.000 0.428 13 F N 2.328 122.317 119.950 0.066 0.000 2.402 13 F HA 0.265 4.792 4.527 -0.000 0.000 0.355 13 F C 0.117 175.987 175.800 0.117 0.000 1.123 13 F CA -0.822 57.233 58.000 0.092 0.000 1.021 13 F CB 1.505 40.553 39.000 0.080 0.000 1.160 13 F HN 0.396 nan 8.300 nan 0.000 0.451 14 E N 1.912 122.236 120.200 0.207 0.000 2.191 14 E HA 0.574 4.924 4.350 -0.001 0.000 0.263 14 E C -1.537 174.994 176.600 -0.115 0.000 0.881 14 E CA -0.804 55.610 56.400 0.022 0.000 0.757 14 E CB 1.423 31.090 29.700 -0.055 0.000 1.147 14 E HN 0.411 nan 8.360 nan 0.000 0.414 15 c N 3.729 122.190 118.600 -0.232 0.000 2.285 15 c HA 0.323 4.892 4.570 -0.001 0.000 0.335 15 c C -0.177 173.400 174.090 -0.854 0.000 1.267 15 c CA -0.603 55.464 56.329 -0.438 0.000 1.762 15 c CB -0.782 41.508 42.510 -0.367 0.000 2.365 15 c HN 0.700 nan 8.230 nan 0.000 0.527 16 H N 2.902 121.646 119.070 -0.543 0.000 2.581 16 H HA 0.340 4.896 4.556 -0.001 0.000 0.308 16 H C -0.878 173.940 175.328 -0.849 0.000 1.040 16 H CA -0.122 55.579 56.048 -0.578 0.000 1.231 16 H CB 0.722 30.243 29.762 -0.401 0.000 1.396 16 H HN 0.516 nan 8.280 nan 0.000 0.467 17 F N 3.085 122.816 119.950 -0.364 0.000 2.420 17 F HA 0.305 4.831 4.527 -0.001 0.000 0.342 17 F C -0.056 175.489 175.800 -0.426 0.000 1.113 17 F CA -0.726 57.096 58.000 -0.298 0.000 1.059 17 F CB 0.702 39.543 39.000 -0.265 0.000 1.128 17 F HN 0.315 nan 8.300 nan 0.000 0.475 18 F N 1.763 121.793 119.950 0.132 0.000 2.458 18 F HA 0.315 4.842 4.527 -0.001 0.000 0.336 18 F C 0.912 176.748 175.800 0.060 0.000 1.114 18 F CA -1.246 56.804 58.000 0.084 0.000 0.987 18 F CB 1.203 40.230 39.000 0.046 0.000 1.130 18 F HN 0.594 nan 8.300 nan 0.000 0.458 19 N N 1.346 120.172 118.700 0.210 0.000 2.678 19 N HA -0.215 4.524 4.740 -0.001 0.000 0.250 19 N C 0.360 175.918 175.510 0.080 0.000 1.136 19 N CA 1.713 54.837 53.050 0.123 0.000 0.757 19 N CB -0.865 37.688 38.487 0.111 0.000 1.135 19 N HN 1.239 nan 8.380 nan 0.000 0.565 20 G N -3.058 105.779 108.800 0.063 0.000 2.539 20 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.230 20 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.230 20 G C 0.471 175.252 174.900 -0.197 0.000 1.758 20 G CA 0.505 45.584 45.100 -0.035 0.000 1.433 20 G HN 0.643 nan 8.290 nan 0.000 0.494 21 T N 0.882 115.367 114.554 -0.115 0.000 3.087 21 T HA 0.279 4.629 4.350 -0.001 0.000 0.283 21 T C 1.360 176.077 174.700 0.028 0.000 0.956 21 T CA 0.807 62.848 62.100 -0.098 0.000 0.894 21 T CB 0.238 68.996 68.868 -0.184 0.000 1.160 21 T HN 0.328 nan 8.240 nan 0.000 0.532 22 E N 1.452 121.679 120.200 0.045 0.000 2.265 22 E HA 0.031 4.380 4.350 -0.001 0.000 0.196 22 E C 0.965 177.612 176.600 0.079 0.000 0.996 22 E CA 0.770 57.203 56.400 0.055 0.000 0.832 22 E CB 0.348 30.076 29.700 0.047 0.000 0.756 22 E HN 0.369 nan 8.360 nan 0.000 0.491 23 R N -0.311 120.272 120.500 0.139 0.000 2.515 23 R HA 0.385 4.725 4.340 -0.001 0.000 0.278 23 R C -1.783 174.703 176.300 0.309 0.000 1.107 23 R CA -0.267 55.936 56.100 0.172 0.000 0.945 23 R CB 1.621 31.996 30.300 0.125 0.000 1.219 23 R HN -0.193 nan 8.270 nan 0.000 0.434 24 V N 3.743 123.789 119.914 0.220 0.000 2.888 24 V HA 0.587 4.707 4.120 -0.001 0.000 0.309 24 V C -0.908 175.268 176.094 0.136 0.000 1.114 24 V CA -0.899 61.473 62.300 0.119 0.000 0.940 24 V CB 2.210 34.070 31.823 0.062 0.000 1.021 24 V HN 0.713 nan 8.190 nan 0.000 0.426 25 R N 3.000 123.582 120.500 0.137 0.000 2.500 25 R HA 0.625 4.965 4.340 -0.001 0.000 0.299 25 R C -1.765 174.641 176.300 0.176 0.000 1.038 25 R CA -0.618 55.583 56.100 0.168 0.000 0.903 25 R CB 1.539 31.978 30.300 0.231 0.000 1.177 25 R HN 0.644 nan 8.270 nan 0.000 0.455 26 L N 4.378 125.701 121.223 0.168 0.000 2.375 26 L HA 0.529 4.868 4.340 -0.001 0.000 0.271 26 L C -1.317 175.676 176.870 0.206 0.000 1.107 26 L CA -0.316 54.657 54.840 0.221 0.000 0.806 26 L CB 1.375 43.611 42.059 0.294 0.000 1.146 26 L HN 0.684 nan 8.230 nan 0.000 0.447 27 L N 4.082 125.433 121.223 0.212 0.000 2.541 27 L HA 0.420 4.760 4.340 -0.001 0.000 0.266 27 L C -1.082 175.844 176.870 0.094 0.000 0.966 27 L CA -0.133 54.780 54.840 0.122 0.000 0.871 27 L CB 1.521 43.668 42.059 0.147 0.000 1.232 27 L HN 0.738 nan 8.230 nan 0.000 0.408 28 E N 4.833 125.055 120.200 0.037 0.000 2.158 28 E HA 0.636 4.986 4.350 -0.001 0.000 0.271 28 E C -1.106 175.398 176.600 -0.161 0.000 0.911 28 E CA -0.745 55.565 56.400 -0.151 0.000 0.767 28 E CB 1.128 30.745 29.700 -0.137 0.000 1.120 28 E HN 0.562 nan 8.360 nan 0.000 0.405 29 R N 2.816 123.185 120.500 -0.218 0.000 2.599 29 R HA 0.483 4.822 4.340 -0.001 0.000 0.295 29 R C -1.202 174.983 176.300 -0.190 0.000 0.963 29 R CA -0.532 55.486 56.100 -0.136 0.000 0.883 29 R CB 1.888 32.126 30.300 -0.104 0.000 1.171 29 R HN 0.483 nan 8.270 nan 0.000 0.450 30 C N 3.618 122.856 119.300 -0.103 0.000 2.351 30 C HA 0.621 5.081 4.460 -0.001 0.000 0.326 30 C C -0.405 174.400 174.990 -0.308 0.000 1.272 30 C CA -0.677 58.193 59.018 -0.247 0.000 1.650 30 C CB 0.102 27.939 27.740 0.161 0.000 2.257 30 C HN 0.686 nan 8.230 nan 0.000 0.505 31 I N 3.427 123.650 120.570 -0.578 0.000 2.478 31 I HA 0.283 4.453 4.170 -0.001 0.000 0.287 31 I C -0.842 175.116 176.117 -0.264 0.000 1.042 31 I CA -0.382 60.734 61.300 -0.306 0.000 1.067 31 I CB 1.035 38.896 38.000 -0.232 0.000 1.233 31 I HN 0.593 nan 8.210 nan 0.000 0.431 32 Y N 7.983 128.241 120.300 -0.071 0.000 2.342 32 Y HA 0.460 5.010 4.550 -0.001 0.000 0.338 32 Y C 0.782 176.740 175.900 0.096 0.000 0.965 32 Y CA -0.280 57.904 58.100 0.140 0.000 1.159 32 Y CB 0.352 39.014 38.460 0.338 0.000 1.157 32 Y HN 0.758 nan 8.280 nan 0.000 0.486 33 N N 3.061 121.461 118.700 -0.500 0.000 3.269 33 N HA -0.346 4.394 4.740 -0.001 0.000 0.207 33 N C 0.601 175.984 175.510 -0.211 0.000 0.452 33 N CA 2.071 54.851 53.050 -0.449 0.000 2.006 33 N CB -0.958 37.143 38.487 -0.644 0.000 1.501 33 N HN 0.821 nan 8.380 nan 0.000 0.369 34 Q N 0.776 120.484 119.800 -0.154 0.000 2.113 34 Q HA 0.188 4.528 4.340 -0.001 0.000 0.225 34 Q C -1.108 174.860 176.000 -0.054 0.000 0.786 34 Q CA 0.032 55.780 55.803 -0.091 0.000 0.989 34 Q CB 0.825 29.518 28.738 -0.076 0.000 1.174 34 Q HN 0.272 nan 8.270 nan 0.000 0.470 35 E N 1.832 122.011 120.200 -0.035 0.000 2.134 35 E HA 0.110 4.460 4.350 -0.001 0.000 0.278 35 E C -1.162 175.458 176.600 0.033 0.000 0.959 35 E CA -0.133 56.277 56.400 0.016 0.000 0.783 35 E CB 1.586 31.323 29.700 0.061 0.000 1.095 35 E HN 0.267 nan 8.360 nan 0.000 0.399 36 E N 1.657 121.866 120.200 0.015 0.000 2.338 36 E HA 0.077 4.427 4.350 -0.001 0.000 0.272 36 E C 0.323 176.962 176.600 0.064 0.000 1.029 36 E CA 0.084 56.490 56.400 0.010 0.000 0.872 36 E CB 0.724 30.417 29.700 -0.012 0.000 1.015 36 E HN 0.459 nan 8.360 nan 0.000 0.417 37 S N 3.167 118.929 115.700 0.103 0.000 2.564 37 S HA 0.171 4.641 4.470 -0.001 0.000 0.231 37 S C 0.368 175.049 174.600 0.135 0.000 1.067 37 S CA -0.240 58.044 58.200 0.139 0.000 0.908 37 S CB 0.925 64.251 63.200 0.210 0.000 0.809 37 S HN 0.314 nan 8.310 nan 0.000 0.491 38 V N 2.313 122.327 119.914 0.167 0.000 3.087 38 V HA 0.783 4.902 4.120 -0.001 0.000 0.306 38 V C -1.861 174.353 176.094 0.200 0.000 1.187 38 V CA -1.001 61.427 62.300 0.213 0.000 0.999 38 V CB 2.302 34.316 31.823 0.317 0.000 1.049 38 V HN 0.776 nan 8.190 nan 0.000 0.431 39 R N 3.534 124.136 120.500 0.170 0.000 2.752 39 R HA 0.573 4.912 4.340 -0.001 0.000 0.271 39 R C -2.363 173.846 176.300 -0.152 0.000 1.026 39 R CA -0.639 55.479 56.100 0.031 0.000 0.901 39 R CB 1.889 32.173 30.300 -0.026 0.000 1.243 39 R HN 0.655 nan 8.270 nan 0.000 0.463 40 F N 1.494 121.181 119.950 -0.440 0.000 2.518 40 F HA 0.425 4.951 4.527 -0.000 0.000 0.323 40 F C -1.463 174.177 175.800 -0.267 0.000 1.129 40 F CA -0.740 56.880 58.000 -0.633 0.000 0.920 40 F CB 1.989 40.414 39.000 -0.958 0.000 1.160 40 F HN 0.637 nan 8.300 nan 0.000 0.440 41 D N 3.413 123.223 120.400 -0.984 0.000 2.469 41 D HA 0.175 4.815 4.640 -0.001 0.000 0.251 41 D C 0.805 176.651 176.300 -0.757 0.000 1.173 41 D CA -0.030 53.616 54.000 -0.590 0.000 0.882 41 D CB 1.828 42.437 40.800 -0.319 0.000 1.129 41 D HN 0.567 nan 8.370 nan 0.000 0.549 42 S N 2.749 118.168 115.700 -0.469 0.000 2.413 42 S HA -0.267 4.203 4.470 -0.001 0.000 0.237 42 S C 1.150 175.667 174.600 -0.137 0.000 1.044 42 S CA 1.171 59.275 58.200 -0.160 0.000 1.024 42 S CB -0.084 63.183 63.200 0.112 0.000 0.829 42 S HN 0.459 nan 8.310 nan 0.000 0.475 43 D N 0.532 120.841 120.400 -0.152 0.000 2.312 43 D HA 0.104 4.744 4.640 -0.001 0.000 0.211 43 D C 1.458 177.684 176.300 -0.124 0.000 0.964 43 D CA 0.496 54.430 54.000 -0.110 0.000 0.877 43 D CB 0.062 40.798 40.800 -0.107 0.000 0.924 43 D HN 0.426 nan 8.370 nan 0.000 0.515 44 V N -1.135 118.661 119.914 -0.196 0.000 3.528 44 V HA 0.248 4.368 4.120 -0.001 0.000 0.294 44 V C 1.811 177.815 176.094 -0.149 0.000 1.404 44 V CA 0.634 62.836 62.300 -0.163 0.000 1.065 44 V CB 0.623 32.342 31.823 -0.173 0.000 0.904 44 V HN 0.284 nan 8.190 nan 0.000 0.435 45 G N 1.829 110.512 108.800 -0.195 0.000 2.322 45 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.264 45 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.264 45 G C 0.312 175.280 174.900 0.112 0.000 0.992 45 G CA 1.098 46.191 45.100 -0.010 0.000 0.624 45 G HN 0.729 nan 8.290 nan 0.000 0.543 46 E N -1.386 118.796 120.200 -0.029 0.000 2.459 46 E HA 0.641 4.991 4.350 -0.001 0.000 0.275 46 E C -0.924 175.797 176.600 0.202 0.000 0.987 46 E CA -1.391 55.169 56.400 0.266 0.000 0.828 46 E CB 0.740 30.589 29.700 0.248 0.000 1.428 46 E HN 0.109 nan 8.360 nan 0.000 0.457 47 Y N 0.255 120.713 120.300 0.265 0.000 2.326 47 Y HA 0.414 4.964 4.550 -0.001 0.000 0.333 47 Y C 0.434 176.410 175.900 0.126 0.000 1.240 47 Y CA -0.241 58.006 58.100 0.245 0.000 1.365 47 Y CB 0.769 39.449 38.460 0.366 0.000 1.289 47 Y HN 0.223 nan 8.280 nan 0.000 0.548 48 R N 1.013 121.645 120.500 0.220 0.000 2.564 48 R HA 0.611 4.951 4.340 -0.001 0.000 0.284 48 R C -1.122 175.254 176.300 0.126 0.000 1.031 48 R CA -1.169 55.005 56.100 0.123 0.000 0.904 48 R CB 1.862 32.188 30.300 0.043 0.000 1.199 48 R HN 0.745 nan 8.270 nan 0.000 0.443 49 A N 2.050 124.929 122.820 0.098 0.000 2.363 49 A HA 0.343 4.663 4.320 -0.001 0.000 0.270 49 A C 1.270 178.890 177.584 0.059 0.000 1.121 49 A CA -0.351 51.735 52.037 0.081 0.000 0.800 49 A CB 0.481 19.512 19.000 0.052 0.000 1.052 49 A HN 0.618 nan 8.150 nan 0.000 0.493 50 V N 0.700 120.651 119.914 0.061 0.000 2.795 50 V HA 0.173 4.293 4.120 -0.001 0.000 0.243 50 V C 0.907 177.026 176.094 0.042 0.000 1.069 50 V CA 1.571 63.896 62.300 0.042 0.000 1.089 50 V CB -1.046 30.798 31.823 0.034 0.000 0.756 50 V HN 1.046 nan 8.190 nan 0.000 0.471 51 T N -3.149 111.438 114.554 0.055 0.000 2.930 51 T HA 0.456 4.806 4.350 -0.001 0.000 0.290 51 T C 0.687 175.416 174.700 0.048 0.000 1.052 51 T CA -0.325 61.807 62.100 0.053 0.000 1.017 51 T CB 2.128 71.037 68.868 0.067 0.000 1.137 51 T HN 0.188 nan 8.240 nan 0.000 0.511 52 E N 0.655 120.878 120.200 0.038 0.000 2.130 52 E HA -0.102 4.248 4.350 -0.001 0.000 0.196 52 E C 2.021 178.633 176.600 0.019 0.000 0.998 52 E CA 1.115 57.530 56.400 0.024 0.000 0.806 52 E CB -0.497 29.214 29.700 0.019 0.000 0.738 52 E HN 0.654 nan 8.360 nan 0.000 0.459 53 L N 0.158 121.402 121.223 0.036 0.000 2.349 53 L HA -0.098 4.242 4.340 -0.001 0.000 0.220 53 L C 2.154 179.035 176.870 0.019 0.000 1.130 53 L CA 1.044 55.898 54.840 0.024 0.000 0.791 53 L CB -0.369 41.723 42.059 0.055 0.000 0.918 53 L HN 0.134 nan 8.230 nan 0.000 0.444 54 G N -1.382 107.443 108.800 0.041 0.000 3.042 54 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.212 54 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.212 54 G C 1.596 176.481 174.900 -0.025 0.000 1.166 54 G CA -0.337 44.783 45.100 0.034 0.000 0.767 54 G HN 0.163 nan 8.290 nan 0.000 0.546 55 R N 0.645 121.130 120.500 -0.026 0.000 2.080 55 R HA -0.075 4.265 4.340 -0.001 0.000 0.236 55 R C -0.175 176.074 176.300 -0.085 0.000 1.137 55 R CA 1.698 57.776 56.100 -0.036 0.000 0.943 55 R CB -0.819 29.466 30.300 -0.025 0.000 0.846 55 R HN 0.238 nan 8.270 nan 0.000 0.431 56 P HA -0.212 nan 4.420 nan 0.000 0.216 56 P C 0.377 177.545 177.300 -0.221 0.000 1.167 56 P CA 1.768 64.774 63.100 -0.155 0.000 0.914 56 P CB -0.189 31.408 31.700 -0.171 0.000 0.793 57 D N -0.394 119.778 120.400 -0.380 0.000 2.084 57 D HA -0.166 4.474 4.640 -0.001 0.000 0.194 57 D C 2.003 177.926 176.300 -0.629 0.000 0.990 57 D CA 1.586 55.063 54.000 -0.873 0.000 0.826 57 D CB -0.828 39.092 40.800 -1.466 0.000 0.971 57 D HN 0.093 nan 8.370 nan 0.000 0.453 58 A N 1.392 124.055 122.820 -0.262 0.000 1.958 58 A HA -0.279 4.041 4.320 -0.001 0.000 0.221 58 A C 2.075 179.674 177.584 0.024 0.000 1.178 58 A CA 1.899 53.947 52.037 0.019 0.000 0.642 58 A CB -0.600 18.453 19.000 0.089 0.000 0.816 58 A HN 0.291 nan 8.150 nan 0.000 0.453 59 E N -2.239 117.946 120.200 -0.025 0.000 2.140 59 E HA -0.072 4.278 4.350 -0.001 0.000 0.191 59 E C 1.926 178.565 176.600 0.066 0.000 0.973 59 E CA 0.719 57.133 56.400 0.023 0.000 0.829 59 E CB -0.294 29.407 29.700 0.000 0.000 0.781 59 E HN 0.716 nan 8.360 nan 0.000 0.466 60 Y N 1.350 121.543 120.300 -0.179 0.000 2.036 60 Y HA -0.267 4.283 4.550 -0.001 0.000 0.273 60 Y C 1.765 177.658 175.900 -0.012 0.000 1.135 60 Y CA 1.418 59.428 58.100 -0.150 0.000 1.106 60 Y CB -0.843 37.423 38.460 -0.323 0.000 0.976 60 Y HN 0.110 nan 8.280 nan 0.000 0.483 61 W N 0.936 122.104 121.300 -0.221 0.000 2.331 61 W HA -0.213 4.447 4.660 -0.001 0.000 0.291 61 W C 2.238 178.570 176.519 -0.312 0.000 1.214 61 W CA 1.337 58.388 57.345 -0.491 0.000 1.228 61 W CB -1.628 27.372 29.460 -0.767 0.000 1.135 61 W HN 0.231 nan 8.180 nan 0.000 0.537 62 N N 0.138 118.884 118.700 0.077 0.000 2.364 62 N HA -0.144 4.596 4.740 -0.001 0.000 0.183 62 N C 2.007 177.577 175.510 0.099 0.000 1.022 62 N CA 1.634 54.754 53.050 0.116 0.000 0.883 62 N CB -0.455 38.123 38.487 0.152 0.000 0.965 62 N HN 0.189 nan 8.380 nan 0.000 0.438 63 S N 0.349 116.108 115.700 0.098 0.000 2.355 63 S HA -0.092 4.378 4.470 -0.001 0.000 0.222 63 S C 0.872 175.513 174.600 0.069 0.000 1.031 63 S CA 0.485 58.741 58.200 0.093 0.000 0.993 63 S CB -0.367 62.914 63.200 0.135 0.000 0.859 63 S HN 0.283 nan 8.310 nan 0.000 0.453 64 Q N 2.533 122.362 119.800 0.050 0.000 2.736 64 Q HA 0.083 4.423 4.340 -0.001 0.000 0.234 64 Q C 1.263 177.264 176.000 0.003 0.000 1.354 64 Q CA -0.103 55.705 55.803 0.008 0.000 0.891 64 Q CB 0.074 28.779 28.738 -0.055 0.000 1.665 64 Q HN 0.726 nan 8.270 nan 0.000 0.563 65 K N -0.022 120.393 120.400 0.024 0.000 2.286 65 K HA -0.236 4.083 4.320 -0.001 0.000 0.203 65 K C 0.390 176.998 176.600 0.012 0.000 1.045 65 K CA 1.501 57.807 56.287 0.031 0.000 0.935 65 K CB 0.179 32.699 32.500 0.034 0.000 0.737 65 K HN 0.261 nan 8.250 nan 0.000 0.460 66 D N 1.263 121.658 120.400 -0.008 0.000 2.123 66 D HA -0.050 4.589 4.640 -0.001 0.000 0.200 66 D C 1.856 178.125 176.300 -0.052 0.000 0.976 66 D CA 0.516 54.502 54.000 -0.025 0.000 0.831 66 D CB -0.051 40.732 40.800 -0.028 0.000 0.974 66 D HN 0.165 nan 8.370 nan 0.000 0.469 67 L N 0.167 121.343 121.223 -0.077 0.000 2.083 67 L HA -0.113 4.227 4.340 -0.001 0.000 0.209 67 L C 1.976 178.788 176.870 -0.096 0.000 1.083 67 L CA 0.880 55.640 54.840 -0.132 0.000 0.752 67 L CB 0.023 41.958 42.059 -0.207 0.000 0.899 67 L HN 0.105 nan 8.230 nan 0.000 0.433 68 L N -0.788 120.422 121.223 -0.022 0.000 2.240 68 L HA -0.136 4.204 4.340 -0.001 0.000 0.211 68 L C 2.409 179.295 176.870 0.027 0.000 1.106 68 L CA 0.984 55.856 54.840 0.053 0.000 0.793 68 L CB -0.773 41.363 42.059 0.127 0.000 0.927 68 L HN 0.330 nan 8.230 nan 0.000 0.446 69 E N -0.056 120.145 120.200 0.002 0.000 2.047 69 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 69 E C 2.093 178.681 176.600 -0.019 0.000 0.987 69 E CA 1.070 57.474 56.400 0.006 0.000 0.799 69 E CB -0.024 29.677 29.700 0.003 0.000 0.752 69 E HN 0.250 nan 8.360 nan 0.000 0.449 70 Q N 0.307 120.071 119.800 -0.060 0.000 1.993 70 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 70 Q C 2.050 177.974 176.000 -0.125 0.000 0.984 70 Q CA 1.252 57.004 55.803 -0.084 0.000 0.837 70 Q CB -0.120 28.552 28.738 -0.110 0.000 0.902 70 Q HN 0.099 nan 8.270 nan 0.000 0.423 71 R N 0.586 120.943 120.500 -0.239 0.000 2.140 71 R HA -0.169 4.171 4.340 -0.001 0.000 0.250 71 R C 2.260 178.407 176.300 -0.255 0.000 1.150 71 R CA 1.687 57.520 56.100 -0.444 0.000 0.966 71 R CB -0.815 28.883 30.300 -1.004 0.000 0.869 71 R HN 0.382 nan 8.270 nan 0.000 0.445 72 R N -0.031 120.427 120.500 -0.070 0.000 2.193 72 R HA -0.013 4.326 4.340 -0.001 0.000 0.229 72 R C 1.918 178.278 176.300 0.099 0.000 1.110 72 R CA 1.180 57.366 56.100 0.144 0.000 0.988 72 R CB -0.119 30.284 30.300 0.172 0.000 0.871 72 R HN 0.211 nan 8.270 nan 0.000 0.458 73 A N 0.438 123.283 122.820 0.041 0.000 2.220 73 A HA 0.283 4.603 4.320 -0.001 0.000 0.211 73 A C 2.124 179.743 177.584 0.058 0.000 1.176 73 A CA 0.517 52.582 52.037 0.048 0.000 0.834 73 A CB 0.041 19.055 19.000 0.024 0.000 0.868 73 A HN 0.271 nan 8.150 nan 0.000 0.488 74 A N -0.052 122.788 122.820 0.034 0.000 2.032 74 A HA -0.091 4.228 4.320 -0.001 0.000 0.221 74 A C 2.002 179.697 177.584 0.185 0.000 1.165 74 A CA 1.797 53.872 52.037 0.064 0.000 0.645 74 A CB -0.825 18.151 19.000 -0.040 0.000 0.807 74 A HN 0.401 nan 8.150 nan 0.000 0.453 75 V N 0.054 120.067 119.914 0.165 0.000 2.688 75 V HA -0.263 3.856 4.120 -0.001 0.000 0.256 75 V C 1.595 177.794 176.094 0.175 0.000 1.084 75 V CA 2.461 64.868 62.300 0.177 0.000 1.103 75 V CB -0.675 31.237 31.823 0.149 0.000 0.688 75 V HN 0.682 nan 8.190 nan 0.000 0.480 76 D N -1.781 118.710 120.400 0.152 0.000 2.626 76 D HA -0.029 4.611 4.640 -0.001 0.000 0.274 76 D C 2.192 178.585 176.300 0.155 0.000 1.045 76 D CA 1.058 55.143 54.000 0.143 0.000 0.925 76 D CB -0.364 40.498 40.800 0.103 0.000 1.260 76 D HN 0.497 nan 8.370 nan 0.000 0.490 77 T N -2.029 112.601 114.554 0.128 0.000 2.962 77 T HA -0.147 4.203 4.350 -0.001 0.000 0.270 77 T C 1.580 176.370 174.700 0.150 0.000 1.088 77 T CA 0.848 63.005 62.100 0.094 0.000 1.127 77 T CB -0.165 68.726 68.868 0.040 0.000 0.883 77 T HN 0.282 nan 8.240 nan 0.000 0.493 78 Y N -0.532 119.802 120.300 0.057 0.000 2.697 78 Y HA 0.262 4.812 4.550 -0.001 0.000 0.268 78 Y C 2.476 178.487 175.900 0.185 0.000 1.092 78 Y CA -0.280 57.866 58.100 0.077 0.000 1.304 78 Y CB -0.162 38.295 38.460 -0.006 0.000 1.446 78 Y HN 0.206 nan 8.280 nan 0.000 0.491 79 c N 2.058 120.806 118.600 0.247 0.000 2.491 79 c HA -0.116 4.454 4.570 -0.001 0.000 0.283 79 c C 2.613 176.918 174.090 0.358 0.000 1.238 79 c CA 1.584 58.057 56.329 0.240 0.000 1.735 79 c CB -1.235 41.406 42.510 0.218 0.000 2.080 79 c HN 0.524 nan 8.230 nan 0.000 0.463 80 R N -0.131 120.561 120.500 0.320 0.000 2.127 80 R HA -0.180 4.159 4.340 -0.001 0.000 0.238 80 R C 2.034 178.430 176.300 0.160 0.000 1.134 80 R CA 1.962 58.192 56.100 0.216 0.000 0.975 80 R CB -0.799 29.594 30.300 0.155 0.000 0.865 80 R HN 0.763 nan 8.270 nan 0.000 0.447 81 H N 1.505 120.623 119.070 0.080 0.000 2.253 81 H HA -0.079 4.477 4.556 -0.001 0.000 0.296 81 H C 1.801 177.131 175.328 0.003 0.000 1.074 81 H CA 2.095 58.166 56.048 0.038 0.000 1.263 81 H CB -0.148 29.635 29.762 0.034 0.000 1.363 81 H HN 0.069 nan 8.280 nan 0.000 0.489 82 N N -0.272 118.422 118.700 -0.010 0.000 2.149 82 N HA -0.216 4.524 4.740 -0.001 0.000 0.188 82 N C 1.794 177.214 175.510 -0.150 0.000 1.019 82 N CA 1.413 54.394 53.050 -0.116 0.000 0.857 82 N CB -0.781 37.640 38.487 -0.111 0.000 0.997 82 N HN 0.515 nan 8.380 nan 0.000 0.426 83 Y N 1.169 121.334 120.300 -0.225 0.000 2.333 83 Y HA -0.068 4.481 4.550 -0.001 0.000 0.290 83 Y C 2.221 177.907 175.900 -0.357 0.000 1.144 83 Y CA 1.552 59.409 58.100 -0.405 0.000 1.228 83 Y CB -0.398 37.605 38.460 -0.761 0.000 0.985 83 Y HN 0.031 nan 8.280 nan 0.000 0.542 84 G N -1.281 107.444 108.800 -0.125 0.000 2.453 84 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.215 84 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.215 84 G C 1.396 176.126 174.900 -0.283 0.000 1.147 84 G CA 0.763 45.758 45.100 -0.175 0.000 0.802 84 G HN 0.286 nan 8.290 nan 0.000 0.535 85 V N 0.724 120.432 119.914 -0.344 0.000 3.444 85 V HA 0.210 4.330 4.120 -0.001 0.000 0.271 85 V C 1.961 177.909 176.094 -0.244 0.000 1.188 85 V CA 1.538 63.672 62.300 -0.277 0.000 1.168 85 V CB 0.040 31.703 31.823 -0.267 0.000 0.810 85 V HN 0.471 nan 8.190 nan 0.000 0.500 86 G N -0.624 107.879 108.800 -0.495 0.000 4.541 86 G HA2 0.061 4.021 3.960 -0.001 0.000 0.246 86 G HA3 0.061 4.021 3.960 -0.001 0.000 0.246 86 G C 0.794 174.966 174.900 -1.213 0.000 1.034 86 G CA 0.401 44.828 45.100 -1.120 0.000 0.818 86 G HN 0.428 nan 8.290 nan 0.000 0.359 87 E N 1.481 121.235 120.200 -0.744 0.000 2.219 87 E HA -0.213 4.136 4.350 -0.001 0.000 0.198 87 E C 2.347 178.679 176.600 -0.448 0.000 0.998 87 E CA 2.055 58.068 56.400 -0.646 0.000 0.818 87 E CB 0.037 29.419 29.700 -0.529 0.000 0.741 87 E HN 0.454 nan 8.360 nan 0.000 0.477 88 S N -0.128 115.351 115.700 -0.369 0.000 2.414 88 S HA -0.114 4.355 4.470 -0.001 0.000 0.227 88 S C 1.698 176.251 174.600 -0.079 0.000 1.022 88 S CA 0.786 58.896 58.200 -0.151 0.000 0.958 88 S CB -0.588 62.596 63.200 -0.026 0.000 0.797 88 S HN 0.536 nan 8.310 nan 0.000 0.493 89 F N 2.316 122.159 119.950 -0.179 0.000 2.746 89 F HA 0.367 4.893 4.527 -0.001 0.000 0.297 89 F C 1.928 177.566 175.800 -0.270 0.000 1.113 89 F CA 0.278 58.135 58.000 -0.238 0.000 1.367 89 F CB -0.858 37.968 39.000 -0.289 0.000 1.111 89 F HN 0.285 nan 8.300 nan 0.000 0.590 90 T N -1.756 112.582 114.554 -0.360 0.000 3.608 90 T HA 0.092 4.441 4.350 -0.001 0.000 0.213 90 T C 1.758 176.469 174.700 0.018 0.000 0.897 90 T CA 0.935 62.983 62.100 -0.087 0.000 1.533 90 T CB -0.946 67.850 68.868 -0.120 0.000 1.504 90 T HN -0.017 nan 8.240 nan 0.000 0.446 91 V N 2.599 122.425 119.914 -0.147 0.000 2.250 91 V HA -0.215 3.904 4.120 -0.001 0.000 0.253 91 V C 2.687 178.785 176.094 0.006 0.000 1.065 91 V CA 2.062 64.308 62.300 -0.091 0.000 1.039 91 V CB -1.048 30.596 31.823 -0.297 0.000 0.647 91 V HN 0.548 nan 8.190 nan 0.000 0.446 92 Q N -0.175 119.597 119.800 -0.046 0.000 2.431 92 Q HA 0.034 4.374 4.340 -0.001 0.000 0.210 92 Q C 1.098 177.138 176.000 0.067 0.000 0.958 92 Q CA 0.167 55.970 55.803 -0.001 0.000 0.957 92 Q CB -0.365 28.347 28.738 -0.043 0.000 1.007 92 Q HN 0.642 nan 8.270 nan 0.000 0.511 93 R N 0.690 121.283 120.500 0.155 0.000 2.441 93 R HA 0.338 4.677 4.340 -0.001 0.000 0.284 93 R C -0.715 175.799 176.300 0.357 0.000 1.070 93 R CA -0.126 56.109 56.100 0.225 0.000 1.047 93 R CB 0.614 31.018 30.300 0.173 0.000 1.016 93 R HN -0.160 nan 8.270 nan 0.000 0.477 94 R N 2.800 123.472 120.500 0.286 0.000 2.549 94 R HA 0.293 4.632 4.340 -0.001 0.000 0.291 94 R C -1.563 174.908 176.300 0.285 0.000 1.164 94 R CA -0.471 55.807 56.100 0.296 0.000 0.973 94 R CB 2.148 32.544 30.300 0.161 0.000 1.210 94 R HN 0.342 nan 8.270 nan 0.000 0.422 95 V N 1.724 121.869 119.914 0.386 0.000 2.732 95 V HA 0.417 4.537 4.120 -0.001 0.000 0.310 95 V C 0.124 176.410 176.094 0.320 0.000 1.053 95 V CA -0.780 61.694 62.300 0.290 0.000 0.957 95 V CB 1.954 33.948 31.823 0.286 0.000 1.018 95 V HN 0.640 nan 8.190 nan 0.000 0.452 96 E N 4.219 124.552 120.200 0.221 0.000 2.242 96 E HA 0.395 4.744 4.350 -0.001 0.000 0.275 96 E C -2.471 174.214 176.600 0.141 0.000 1.002 96 E CA -2.088 54.426 56.400 0.190 0.000 0.841 96 E CB 1.812 31.590 29.700 0.130 0.000 1.109 96 E HN 0.458 nan 8.360 nan 0.000 0.394 97 P HA 0.038 nan 4.420 nan 0.000 0.271 97 P C -0.959 176.368 177.300 0.044 0.000 1.216 97 P CA -0.100 63.010 63.100 0.016 0.000 0.776 97 P CB 0.659 32.175 31.700 -0.306 0.000 0.881 98 K N 3.769 124.224 120.400 0.092 0.000 2.354 98 K HA 0.251 4.571 4.320 -0.001 0.000 0.257 98 K C -1.023 175.615 176.600 0.063 0.000 1.062 98 K CA -0.704 55.627 56.287 0.072 0.000 0.971 98 K CB 0.372 32.924 32.500 0.087 0.000 1.305 98 K HN 0.206 nan 8.250 nan 0.000 0.449 99 V N 3.631 123.559 119.914 0.025 0.000 2.546 99 V HA 0.349 4.468 4.120 -0.001 0.000 0.284 99 V C 0.196 176.312 176.094 0.035 0.000 1.050 99 V CA -0.248 62.055 62.300 0.004 0.000 0.981 99 V CB 1.406 33.200 31.823 -0.048 0.000 0.990 99 V HN 0.734 nan 8.190 nan 0.000 0.474 100 T N 3.469 118.052 114.554 0.047 0.000 2.912 100 T HA 0.610 4.959 4.350 -0.001 0.000 0.299 100 T C -0.815 173.912 174.700 0.044 0.000 1.052 100 T CA -0.527 61.636 62.100 0.105 0.000 0.996 100 T CB 1.983 70.982 68.868 0.218 0.000 1.070 100 T HN 0.320 nan 8.240 nan 0.000 0.465 101 V N 4.059 124.019 119.914 0.078 0.000 2.443 101 V HA 0.676 4.796 4.120 -0.001 0.000 0.293 101 V C -1.475 174.654 176.094 0.058 0.000 1.021 101 V CA -0.829 61.468 62.300 -0.004 0.000 0.848 101 V CB 0.741 32.622 31.823 0.096 0.000 0.998 101 V HN 0.925 nan 8.190 nan 0.000 0.424 102 Y N 4.724 125.033 120.300 0.015 0.000 2.513 102 Y HA 0.860 5.409 4.550 -0.001 0.000 0.340 102 Y C -3.162 172.631 175.900 -0.178 0.000 1.055 102 Y CA -3.317 54.768 58.100 -0.025 0.000 1.020 102 Y CB 1.869 40.352 38.460 0.038 0.000 1.301 102 Y HN 0.414 nan 8.280 nan 0.000 0.453 103 P HA 0.276 nan 4.420 nan 0.000 0.282 103 P C -0.751 176.581 177.300 0.054 0.000 1.249 103 P CA -0.370 62.579 63.100 -0.252 0.000 0.806 103 P CB 1.899 33.378 31.700 -0.368 0.000 0.984 104 S N 1.372 117.079 115.700 0.011 0.000 2.586 104 S HA 0.386 4.856 4.470 -0.001 0.000 0.274 104 S C -0.384 174.230 174.600 0.024 0.000 1.281 104 S CA -0.750 57.502 58.200 0.088 0.000 1.035 104 S CB 0.268 63.513 63.200 0.076 0.000 0.962 104 S HN 0.411 nan 8.310 nan 0.000 0.512 105 K N 0.727 121.147 120.400 0.034 0.000 5.946 105 K HA -0.107 4.212 4.320 -0.001 0.000 0.541 105 K C -0.813 175.804 176.600 0.028 0.000 1.298 105 K CA 0.521 56.819 56.287 0.019 0.000 1.487 105 K CB -1.763 30.738 32.500 0.002 0.000 1.783 105 K HN 0.873 nan 8.250 nan 0.000 0.380 106 T N 3.735 118.315 114.554 0.043 0.000 3.058 106 T HA -0.023 4.327 4.350 -0.001 0.000 0.249 106 T C 0.342 175.070 174.700 0.047 0.000 0.949 106 T CA 0.288 62.425 62.100 0.062 0.000 1.204 106 T CB -0.014 68.889 68.868 0.058 0.000 0.963 106 T HN 0.281 nan 8.240 nan 0.000 0.634 107 Q N 2.384 122.217 119.800 0.056 0.000 2.248 107 Q HA 0.434 4.774 4.340 -0.001 0.000 0.263 107 Q C -2.068 173.969 176.000 0.063 0.000 1.007 107 Q CA -2.066 53.763 55.803 0.043 0.000 0.877 107 Q CB 0.941 29.706 28.738 0.047 0.000 1.315 107 Q HN 0.370 nan 8.270 nan 0.000 0.454 108 P HA 0.118 nan 4.420 nan 0.000 0.274 108 P C -0.951 176.394 177.300 0.074 0.000 1.256 108 P CA -0.562 62.565 63.100 0.045 0.000 0.795 108 P CB 0.500 32.209 31.700 0.014 0.000 1.038 109 L N 0.620 121.889 121.223 0.077 0.000 2.476 109 L HA 0.079 4.419 4.340 -0.001 0.000 0.255 109 L C 1.347 178.278 176.870 0.103 0.000 1.218 109 L CA 0.813 55.714 54.840 0.102 0.000 0.819 109 L CB -0.350 41.764 42.059 0.091 0.000 1.119 109 L HN 0.564 nan 8.230 nan 0.000 0.485 110 Q N -1.319 118.551 119.800 0.116 0.000 2.325 110 Q HA -0.283 4.057 4.340 -0.001 0.000 0.153 110 Q C -0.035 176.052 176.000 0.145 0.000 0.593 110 Q CA 1.444 57.316 55.803 0.115 0.000 1.337 110 Q CB -1.219 27.575 28.738 0.093 0.000 1.265 110 Q HN 0.725 nan 8.270 nan 0.000 0.987 111 H N 0.686 119.766 119.070 0.017 0.000 2.463 111 H HA 0.215 4.771 4.556 -0.001 0.000 0.332 111 H C 0.052 175.348 175.328 -0.054 0.000 1.127 111 H CA -0.101 55.935 56.048 -0.021 0.000 1.238 111 H CB 0.664 30.379 29.762 -0.079 0.000 1.478 111 H HN 0.265 nan 8.280 nan 0.000 0.499 112 H N 2.755 121.592 119.070 -0.388 0.000 3.193 112 H HA -0.065 4.490 4.556 -0.000 0.000 0.306 112 H C -0.742 174.484 175.328 -0.170 0.000 0.960 112 H CA 0.493 56.379 56.048 -0.270 0.000 1.375 112 H CB -0.020 29.554 29.762 -0.313 0.000 1.321 112 H HN 0.536 nan 8.280 nan 0.000 0.578 113 N N 2.328 120.980 118.700 -0.080 0.000 2.329 113 N HA 0.371 5.111 4.740 -0.001 0.000 0.282 113 N C -1.800 173.593 175.510 -0.194 0.000 1.198 113 N CA -0.996 51.973 53.050 -0.136 0.000 0.790 113 N CB 1.564 39.955 38.487 -0.160 0.000 1.579 113 N HN 0.427 nan 8.380 nan 0.000 0.475 114 L N 3.181 124.279 121.223 -0.208 0.000 2.294 114 L HA 0.503 4.843 4.340 -0.001 0.000 0.283 114 L C -1.277 175.367 176.870 -0.377 0.000 1.015 114 L CA -0.450 54.230 54.840 -0.268 0.000 0.831 114 L CB 0.986 42.948 42.059 -0.162 0.000 1.217 114 L HN 0.483 nan 8.230 nan 0.000 0.420 115 L N 5.470 126.341 121.223 -0.586 0.000 2.281 115 L HA 0.436 4.775 4.340 -0.001 0.000 0.285 115 L C -0.420 176.148 176.870 -0.504 0.000 1.074 115 L CA -0.007 54.421 54.840 -0.687 0.000 0.817 115 L CB 1.465 42.927 42.059 -0.995 0.000 1.168 115 L HN 0.300 nan 8.230 nan 0.000 0.434 116 V N 2.618 122.300 119.914 -0.388 0.000 2.465 116 V HA 0.248 4.368 4.120 -0.001 0.000 0.279 116 V C -0.070 175.922 176.094 -0.169 0.000 1.045 116 V CA -0.672 61.449 62.300 -0.299 0.000 0.938 116 V CB 1.415 32.873 31.823 -0.608 0.000 0.986 116 V HN 0.878 nan 8.190 nan 0.000 0.467 117 c N 5.878 124.542 118.600 0.108 0.000 2.291 117 c HA 0.667 5.237 4.570 -0.001 0.000 0.322 117 c C 0.616 174.683 174.090 -0.038 0.000 1.205 117 c CA -0.504 55.799 56.329 -0.042 0.000 1.495 117 c CB -0.325 42.044 42.510 -0.236 0.000 2.127 117 c HN 1.023 nan 8.230 nan 0.000 0.452 118 S N 5.113 120.798 115.700 -0.025 0.000 2.480 118 S HA 0.750 5.220 4.470 -0.001 0.000 0.286 118 S C -0.758 173.885 174.600 0.073 0.000 1.180 118 S CA -0.519 57.727 58.200 0.076 0.000 1.075 118 S CB 1.339 64.646 63.200 0.177 0.000 0.996 118 S HN 0.702 nan 8.310 nan 0.000 0.487 119 V N 3.805 123.783 119.914 0.107 0.000 2.378 119 V HA 0.705 4.825 4.120 -0.001 0.000 0.288 119 V C -0.084 176.197 176.094 0.313 0.000 1.016 119 V CA -0.413 61.965 62.300 0.130 0.000 0.840 119 V CB 0.935 32.770 31.823 0.019 0.000 0.994 119 V HN 1.139 nan 8.190 nan 0.000 0.431 120 S N 2.216 118.081 115.700 0.275 0.000 2.627 120 S HA 0.851 5.321 4.470 -0.001 0.000 0.283 120 S C 0.592 175.325 174.600 0.222 0.000 1.127 120 S CA -0.102 58.242 58.200 0.239 0.000 0.863 120 S CB 1.961 65.240 63.200 0.131 0.000 1.121 120 S HN 2.018 nan 8.310 nan 0.000 0.479 121 G N 0.279 109.132 108.800 0.088 0.000 2.159 121 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.256 121 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.256 121 G C -0.167 174.833 174.900 0.167 0.000 0.977 121 G CA 0.402 45.558 45.100 0.093 0.000 0.652 121 G HN 1.401 nan 8.290 nan 0.000 0.531 122 F N -1.196 118.817 119.950 0.105 0.000 2.362 122 F HA 0.872 5.398 4.527 -0.001 0.000 0.311 122 F C -0.003 176.025 175.800 0.381 0.000 1.161 122 F CA -2.408 55.659 58.000 0.111 0.000 1.085 122 F CB 0.684 39.506 39.000 -0.297 0.000 1.311 122 F HN 0.230 nan 8.300 nan 0.000 0.524 123 Y N 0.126 120.769 120.300 0.573 0.000 2.393 123 Y HA 0.387 4.937 4.550 -0.001 0.000 0.320 123 Y C -3.064 173.174 175.900 0.563 0.000 1.241 123 Y CA -2.353 56.077 58.100 0.549 0.000 1.122 123 Y CB 1.728 40.428 38.460 0.400 0.000 1.322 123 Y HN 0.409 nan 8.280 nan 0.000 0.441 124 P HA 0.198 nan 4.420 nan 0.000 0.274 124 P C 0.572 177.736 177.300 -0.227 0.000 1.260 124 P CA 0.677 63.466 63.100 -0.519 0.000 0.793 124 P CB 0.821 32.338 31.700 -0.305 0.000 1.048 125 G N -0.556 107.774 108.800 -0.783 0.000 2.471 125 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.219 125 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.219 125 G C 0.712 175.426 174.900 -0.309 0.000 1.125 125 G CA 0.419 44.781 45.100 -1.229 0.000 0.775 125 G HN 0.569 nan 8.290 nan 0.000 0.548 126 S N 0.081 115.681 115.700 -0.167 0.000 2.488 126 S HA 0.528 4.998 4.470 -0.001 0.000 0.278 126 S C -0.343 174.286 174.600 0.048 0.000 1.259 126 S CA -0.484 57.673 58.200 -0.071 0.000 1.061 126 S CB 0.064 63.201 63.200 -0.105 0.000 0.910 126 S HN 0.291 nan 8.310 nan 0.000 0.491 127 I N 3.207 123.776 120.570 -0.001 0.000 3.181 127 I HA 0.516 4.686 4.170 -0.001 0.000 0.311 127 I C -1.763 174.303 176.117 -0.085 0.000 1.287 127 I CA -0.700 60.561 61.300 -0.064 0.000 0.958 127 I CB 2.110 39.867 38.000 -0.405 0.000 1.294 127 I HN 0.576 nan 8.210 nan 0.000 0.467 128 E N 3.816 123.956 120.200 -0.100 0.000 2.260 128 E HA 0.480 4.830 4.350 -0.001 0.000 0.266 128 E C -1.660 174.884 176.600 -0.095 0.000 0.887 128 E CA -0.658 55.699 56.400 -0.072 0.000 0.777 128 E CB 2.826 32.501 29.700 -0.041 0.000 1.205 128 E HN 0.282 nan 8.360 nan 0.000 0.414 129 V N 3.446 123.303 119.914 -0.095 0.000 2.409 129 V HA 0.512 4.631 4.120 -0.001 0.000 0.291 129 V C -0.157 175.860 176.094 -0.129 0.000 1.020 129 V CA -0.686 61.529 62.300 -0.141 0.000 0.848 129 V CB 1.397 33.126 31.823 -0.157 0.000 0.990 129 V HN 0.577 nan 8.190 nan 0.000 0.430 130 R N 2.659 123.059 120.500 -0.166 0.000 2.750 130 R HA 0.567 4.906 4.340 -0.001 0.000 0.281 130 R C -1.709 174.395 176.300 -0.328 0.000 0.972 130 R CA -0.561 55.417 56.100 -0.203 0.000 0.912 130 R CB 2.470 32.638 30.300 -0.220 0.000 1.187 130 R HN 0.618 nan 8.270 nan 0.000 0.464 131 W N 1.576 122.659 121.300 -0.362 0.000 2.570 131 W HA 0.509 5.168 4.660 -0.000 0.000 0.337 131 W C -0.703 175.498 176.519 -0.530 0.000 1.067 131 W CA -0.189 57.016 57.345 -0.234 0.000 1.229 131 W CB 1.107 30.499 29.460 -0.114 0.000 1.355 131 W HN 0.326 nan 8.180 nan 0.000 0.555 132 F N 1.884 122.049 119.950 0.359 0.000 2.576 132 F HA 0.521 5.047 4.527 -0.000 0.000 0.313 132 F C 0.104 176.033 175.800 0.215 0.000 1.078 132 F CA -1.330 56.798 58.000 0.212 0.000 0.921 132 F CB 1.829 40.894 39.000 0.108 0.000 1.232 132 F HN -0.014 nan 8.300 nan 0.000 0.459 133 R N 2.374 123.024 120.500 0.250 0.000 2.371 133 R HA 0.279 4.619 4.340 -0.001 0.000 0.312 133 R C -0.691 175.594 176.300 -0.025 0.000 0.980 133 R CA -0.409 55.683 56.100 -0.013 0.000 0.867 133 R CB 0.656 30.956 30.300 0.000 0.000 1.163 133 R HN 0.815 nan 8.270 nan 0.000 0.492 134 N N 2.504 121.151 118.700 -0.089 0.000 2.714 134 N HA -0.222 4.518 4.740 -0.001 0.000 0.253 134 N C 0.759 176.282 175.510 0.022 0.000 1.024 134 N CA 1.612 54.636 53.050 -0.043 0.000 0.726 134 N CB -0.986 37.468 38.487 -0.055 0.000 0.908 134 N HN 1.079 nan 8.380 nan 0.000 0.542 135 G N -1.637 107.204 108.800 0.067 0.000 2.267 135 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.257 135 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.257 135 G C -0.142 174.865 174.900 0.179 0.000 0.998 135 G CA 0.586 45.717 45.100 0.053 0.000 0.620 135 G HN 0.465 nan 8.290 nan 0.000 0.529 136 Q N 0.933 120.867 119.800 0.224 0.000 2.278 136 Q HA 0.403 4.743 4.340 -0.001 0.000 0.257 136 Q C 0.228 176.425 176.000 0.329 0.000 0.928 136 Q CA -0.439 55.515 55.803 0.253 0.000 0.932 136 Q CB 1.637 30.449 28.738 0.123 0.000 1.221 136 Q HN 0.667 nan 8.270 nan 0.000 0.434 137 E N 2.439 122.851 120.200 0.354 0.000 2.558 137 E HA -0.108 4.241 4.350 -0.001 0.000 0.255 137 E C -0.596 175.940 176.600 -0.106 0.000 0.968 137 E CA 0.394 56.689 56.400 -0.175 0.000 0.939 137 E CB 0.586 30.167 29.700 -0.198 0.000 0.921 137 E HN 0.224 nan 8.360 nan 0.000 0.477 138 E N 4.510 124.620 120.200 -0.150 0.000 2.063 138 E HA 0.092 4.442 4.350 -0.001 0.000 0.265 138 E C -0.271 176.291 176.600 -0.063 0.000 0.919 138 E CA -0.225 56.148 56.400 -0.044 0.000 0.756 138 E CB 1.266 30.982 29.700 0.026 0.000 1.120 138 E HN 0.505 nan 8.360 nan 0.000 0.414 139 K N 0.862 121.229 120.400 -0.055 0.000 2.361 139 K HA 0.165 4.485 4.320 -0.001 0.000 0.196 139 K C 0.667 177.243 176.600 -0.039 0.000 1.039 139 K CA 0.149 56.408 56.287 -0.046 0.000 1.001 139 K CB 0.670 33.147 32.500 -0.038 0.000 0.795 139 K HN 0.284 nan 8.250 nan 0.000 0.495 140 A N -0.050 122.743 122.820 -0.044 0.000 2.306 140 A HA 0.574 4.894 4.320 -0.001 0.000 0.330 140 A C 0.749 178.285 177.584 -0.080 0.000 1.146 140 A CA 0.090 52.096 52.037 -0.052 0.000 0.827 140 A CB 0.608 19.583 19.000 -0.042 0.000 1.178 140 A HN 0.318 nan 8.150 nan 0.000 0.490 141 G N -0.313 108.437 108.800 -0.084 0.000 2.160 141 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.251 141 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.251 141 G C 0.039 174.848 174.900 -0.151 0.000 1.008 141 G CA 0.244 45.276 45.100 -0.115 0.000 0.724 141 G HN 1.390 nan 8.290 nan 0.000 0.514 142 V N 0.912 120.758 119.914 -0.113 0.000 2.353 142 V HA 0.463 4.582 4.120 -0.001 0.000 0.264 142 V C 0.553 176.613 176.094 -0.058 0.000 1.049 142 V CA -0.566 61.673 62.300 -0.101 0.000 0.896 142 V CB 1.625 33.432 31.823 -0.027 0.000 1.025 142 V HN 0.235 nan 8.190 nan 0.000 0.475 143 V N 4.733 124.607 119.914 -0.068 0.000 2.311 143 V HA 0.401 4.521 4.120 -0.001 0.000 0.275 143 V C 0.342 176.436 176.094 -0.000 0.000 1.022 143 V CA -0.012 62.265 62.300 -0.037 0.000 0.830 143 V CB 1.453 33.242 31.823 -0.056 0.000 1.012 143 V HN 0.834 nan 8.190 nan 0.000 0.452 144 S N 2.911 118.621 115.700 0.017 0.000 2.593 144 S HA 0.403 4.873 4.470 -0.001 0.000 0.297 144 S C 1.244 175.864 174.600 0.034 0.000 1.112 144 S CA 0.169 58.392 58.200 0.039 0.000 1.043 144 S CB 1.781 65.010 63.200 0.047 0.000 1.054 144 S HN 0.946 nan 8.310 nan 0.000 0.516 145 T N 0.870 115.452 114.554 0.047 0.000 3.129 145 T HA 0.445 4.794 4.350 -0.001 0.000 0.251 145 T C 1.117 175.848 174.700 0.050 0.000 1.117 145 T CA 0.620 62.748 62.100 0.046 0.000 1.034 145 T CB -1.004 67.897 68.868 0.055 0.000 0.968 145 T HN 1.611 nan 8.240 nan 0.000 0.526 146 G N 1.268 110.100 108.800 0.054 0.000 2.855 146 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.352 146 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.352 146 G C -0.630 174.320 174.900 0.082 0.000 1.415 146 G CA -0.457 44.677 45.100 0.056 0.000 0.871 146 G HN 0.698 nan 8.290 nan 0.000 0.543 147 L N -0.032 121.243 121.223 0.088 0.000 2.453 147 L HA 0.651 4.990 4.340 -0.001 0.000 0.272 147 L C 0.592 177.552 176.870 0.151 0.000 1.182 147 L CA 0.233 55.152 54.840 0.132 0.000 0.858 147 L CB 0.460 42.572 42.059 0.088 0.000 1.120 147 L HN 0.471 nan 8.230 nan 0.000 0.474 148 I N 4.414 125.094 120.570 0.183 0.000 2.447 148 I HA 0.297 4.467 4.170 -0.001 0.000 0.287 148 I C -0.516 175.649 176.117 0.080 0.000 1.023 148 I CA -0.603 60.762 61.300 0.109 0.000 1.083 148 I CB 1.784 39.818 38.000 0.056 0.000 1.245 148 I HN 0.576 nan 8.210 nan 0.000 0.434 149 Q N 4.809 124.591 119.800 -0.031 0.000 2.274 149 Q HA 0.280 4.620 4.340 -0.001 0.000 0.256 149 Q C 0.301 176.127 176.000 -0.290 0.000 0.927 149 Q CA -0.407 55.171 55.803 -0.376 0.000 0.939 149 Q CB 1.032 29.588 28.738 -0.303 0.000 1.201 149 Q HN 0.501 nan 8.270 nan 0.000 0.426 150 N N 2.624 121.120 118.700 -0.341 0.000 2.461 150 N HA 0.057 4.796 4.740 -0.001 0.000 0.188 150 N C 0.698 176.106 175.510 -0.169 0.000 1.134 150 N CA 0.876 53.808 53.050 -0.198 0.000 0.878 150 N CB 0.543 38.935 38.487 -0.158 0.000 0.972 150 N HN 0.917 nan 8.380 nan 0.000 0.456 151 G N 1.720 110.379 108.800 -0.235 0.000 2.189 151 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.267 151 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.267 151 G C 0.163 174.993 174.900 -0.117 0.000 0.975 151 G CA 0.757 45.745 45.100 -0.187 0.000 0.644 151 G HN 0.547 nan 8.290 nan 0.000 0.537 152 D N -2.097 118.258 120.400 -0.075 0.000 2.571 152 D HA 0.262 4.901 4.640 -0.001 0.000 0.239 152 D C 0.645 177.070 176.300 0.207 0.000 1.267 152 D CA -0.731 53.311 54.000 0.070 0.000 0.823 152 D CB -0.704 40.113 40.800 0.028 0.000 1.056 152 D HN 0.726 nan 8.370 nan 0.000 0.494 153 W N 0.603 121.802 121.300 -0.167 0.000 3.294 153 W HA -0.197 4.462 4.660 -0.000 0.000 0.333 153 W C -0.287 176.189 176.519 -0.073 0.000 1.285 153 W CA 0.715 57.939 57.345 -0.203 0.000 0.650 153 W CB -2.536 26.736 29.460 -0.312 0.000 2.374 153 W HN 0.289 nan 8.180 nan 0.000 1.248 154 T N -3.109 111.461 114.554 0.026 0.000 2.923 154 T HA 0.781 5.131 4.350 -0.001 0.000 0.311 154 T C -0.555 173.925 174.700 -0.366 0.000 1.183 154 T CA -0.944 61.167 62.100 0.018 0.000 1.020 154 T CB 2.073 70.950 68.868 0.015 0.000 1.165 154 T HN -0.059 nan 8.240 nan 0.000 0.482 155 F N 0.945 120.644 119.950 -0.419 0.000 2.585 155 F HA 0.809 5.335 4.527 -0.001 0.000 0.350 155 F C 0.454 175.814 175.800 -0.732 0.000 1.074 155 F CA -0.561 57.062 58.000 -0.630 0.000 1.032 155 F CB 1.809 40.268 39.000 -0.902 0.000 1.330 155 F HN 0.958 nan 8.300 nan 0.000 0.495 156 Q N -0.480 119.193 119.800 -0.213 0.000 2.578 156 Q HA 0.621 4.960 4.340 -0.001 0.000 0.284 156 Q C -1.756 174.337 176.000 0.154 0.000 0.960 156 Q CA -0.926 54.879 55.803 0.003 0.000 0.809 156 Q CB 2.438 31.190 28.738 0.022 0.000 1.462 156 Q HN 0.676 nan 8.270 nan 0.000 0.392 157 T N 0.513 115.206 114.554 0.231 0.000 2.830 157 T HA 0.613 4.963 4.350 -0.001 0.000 0.322 157 T C -2.211 172.573 174.700 0.141 0.000 1.501 157 T CA -0.443 61.766 62.100 0.181 0.000 1.036 157 T CB 1.608 70.603 68.868 0.212 0.000 1.379 157 T HN 0.491 nan 8.240 nan 0.000 0.493 158 L N 2.748 124.035 121.223 0.108 0.000 2.385 158 L HA 0.767 5.107 4.340 -0.001 0.000 0.273 158 L C -0.818 176.109 176.870 0.094 0.000 0.990 158 L CA -0.599 54.298 54.840 0.094 0.000 0.821 158 L CB 2.215 44.327 42.059 0.088 0.000 1.279 158 L HN 0.507 nan 8.230 nan 0.000 0.412 159 V N 4.443 124.433 119.914 0.127 0.000 2.349 159 V HA 0.512 4.632 4.120 -0.001 0.000 0.284 159 V C -0.107 176.192 176.094 0.342 0.000 1.014 159 V CA -0.463 61.961 62.300 0.207 0.000 0.826 159 V CB 1.399 33.350 31.823 0.215 0.000 1.009 159 V HN 0.695 nan 8.190 nan 0.000 0.431 160 M N 5.493 125.157 119.600 0.106 0.000 2.363 160 M HA 0.623 5.102 4.480 -0.001 0.000 0.343 160 M C -0.985 175.073 176.300 -0.403 0.000 1.165 160 M CA -0.718 54.506 55.300 -0.126 0.000 1.046 160 M CB 2.055 34.571 32.600 -0.140 0.000 1.648 160 M HN 0.429 nan 8.290 nan 0.000 0.452 161 L N 2.902 123.629 121.223 -0.827 0.000 2.341 161 L HA 0.421 4.760 4.340 -0.001 0.000 0.278 161 L C -0.720 175.782 176.870 -0.613 0.000 1.005 161 L CA -0.124 54.172 54.840 -0.907 0.000 0.818 161 L CB 1.503 42.612 42.059 -1.583 0.000 1.259 161 L HN 0.624 nan 8.230 nan 0.000 0.418 162 E N 3.754 123.717 120.200 -0.394 0.000 2.167 162 E HA 0.461 4.810 4.350 -0.001 0.000 0.284 162 E C -0.545 175.904 176.600 -0.251 0.000 1.016 162 E CA -0.381 55.851 56.400 -0.280 0.000 0.817 162 E CB 0.754 30.341 29.700 -0.188 0.000 1.080 162 E HN 0.692 nan 8.360 nan 0.000 0.397 163 T N -1.670 112.735 114.554 -0.249 0.000 0.000 163 T HA 0.575 4.924 4.350 -0.001 0.000 0.000 163 T C -0.237 174.424 174.700 -0.065 0.000 0.000 163 T CA -0.831 61.177 62.100 -0.154 0.000 0.000 163 T CB 1.476 70.187 68.868 -0.262 0.000 0.000 163 T HN 0.169 nan 8.240 nan 0.000 0.000 164 V N 2.614 122.541 119.914 0.021 0.000 2.658 164 V HA 0.359 4.478 4.120 -0.001 0.000 0.259 164 V C -2.589 173.579 176.094 0.124 0.000 0.933 164 V CA -1.475 60.857 62.300 0.054 0.000 0.871 164 V CB 1.244 33.094 31.823 0.045 0.000 1.062 164 V HN 0.832 nan 8.190 nan 0.000 0.479 165 P HA 0.215 nan 4.420 nan 0.000 0.266 165 P C -0.457 176.966 177.300 0.204 0.000 1.215 165 P CA 0.004 63.275 63.100 0.286 0.000 0.763 165 P CB 0.842 32.788 31.700 0.409 0.000 0.806 166 R N 1.744 122.350 120.500 0.177 0.000 2.674 166 R HA 0.358 4.698 4.340 -0.001 0.000 0.266 166 R C 0.359 176.714 176.300 0.092 0.000 1.016 166 R CA -0.922 55.244 56.100 0.110 0.000 1.062 166 R CB 0.455 30.803 30.300 0.080 0.000 1.142 166 R HN 0.407 nan 8.270 nan 0.000 0.517 167 S N 0.565 116.297 115.700 0.053 0.000 2.546 167 S HA 0.259 4.728 4.470 -0.001 0.000 0.290 167 S C 1.207 175.810 174.600 0.006 0.000 1.262 167 S CA 0.802 59.015 58.200 0.022 0.000 1.083 167 S CB 0.346 63.553 63.200 0.012 0.000 0.859 167 S HN 0.875 nan 8.310 nan 0.000 0.495 168 G N 2.787 111.577 108.800 -0.016 0.000 2.213 168 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.236 168 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.236 168 G C -0.188 174.692 174.900 -0.033 0.000 0.991 168 G CA -0.330 44.753 45.100 -0.028 0.000 0.629 168 G HN 0.646 nan 8.290 nan 0.000 0.517 169 E N 0.331 120.526 120.200 -0.008 0.000 2.366 169 E HA 0.385 4.735 4.350 -0.001 0.000 0.266 169 E C -0.372 176.168 176.600 -0.099 0.000 1.015 169 E CA 0.007 56.365 56.400 -0.069 0.000 0.906 169 E CB 1.652 31.360 29.700 0.014 0.000 0.979 169 E HN 0.096 nan 8.360 nan 0.000 0.443 170 V N 5.562 125.360 119.914 -0.193 0.000 2.378 170 V HA 0.194 4.314 4.120 -0.001 0.000 0.288 170 V C -1.189 174.845 176.094 -0.100 0.000 1.016 170 V CA -0.547 61.716 62.300 -0.061 0.000 0.840 170 V CB 0.514 32.329 31.823 -0.012 0.000 0.994 170 V HN 0.529 nan 8.190 nan 0.000 0.431 171 Y N 2.942 123.459 120.300 0.362 0.000 2.326 171 Y HA 0.584 5.134 4.550 -0.001 0.000 0.337 171 Y C 0.833 176.970 175.900 0.394 0.000 1.023 171 Y CA -0.381 57.979 58.100 0.433 0.000 1.143 171 Y CB 1.777 40.556 38.460 0.533 0.000 1.183 171 Y HN 0.502 nan 8.280 nan 0.000 0.485 172 T N 2.554 117.405 114.554 0.494 0.000 2.863 172 T HA 0.362 4.711 4.350 -0.001 0.000 0.285 172 T C -1.227 173.555 174.700 0.136 0.000 1.009 172 T CA -0.600 61.672 62.100 0.286 0.000 0.989 172 T CB 1.296 70.295 68.868 0.217 0.000 1.004 172 T HN 0.721 nan 8.240 nan 0.000 0.455 173 c N 3.536 122.042 118.600 -0.156 0.000 2.319 173 c HA 0.600 5.170 4.570 -0.001 0.000 0.323 173 c C -0.215 173.753 174.090 -0.203 0.000 1.277 173 c CA -0.425 55.594 56.329 -0.517 0.000 1.517 173 c CB 0.038 42.062 42.510 -0.810 0.000 2.206 173 c HN 0.964 nan 8.230 nan 0.000 0.486 174 Q N 4.670 124.412 119.800 -0.095 0.000 2.333 174 Q HA 0.670 5.010 4.340 -0.001 0.000 0.265 174 Q C -1.407 174.547 176.000 -0.076 0.000 0.989 174 Q CA -0.359 55.438 55.803 -0.009 0.000 0.842 174 Q CB 1.469 30.318 28.738 0.185 0.000 1.262 174 Q HN 0.700 nan 8.270 nan 0.000 0.451 175 V N 3.801 123.655 119.914 -0.100 0.000 2.513 175 V HA 0.444 4.564 4.120 -0.001 0.000 0.299 175 V C -0.593 175.450 176.094 -0.085 0.000 1.035 175 V CA -0.634 61.588 62.300 -0.129 0.000 0.889 175 V CB 1.832 33.547 31.823 -0.180 0.000 0.988 175 V HN 0.826 nan 8.190 nan 0.000 0.440 176 E N 2.777 122.930 120.200 -0.078 0.000 2.222 176 E HA 0.590 4.939 4.350 -0.001 0.000 0.267 176 E C -1.158 175.441 176.600 -0.000 0.000 0.884 176 E CA -0.586 55.794 56.400 -0.033 0.000 0.764 176 E CB 2.067 31.753 29.700 -0.025 0.000 1.169 176 E HN 0.789 nan 8.360 nan 0.000 0.413 177 H N 2.807 121.804 119.070 -0.121 0.000 3.064 177 H HA 0.161 4.716 4.556 -0.001 0.000 0.352 177 H C -2.136 173.154 175.328 -0.064 0.000 1.260 177 H CA -2.042 53.928 56.048 -0.129 0.000 1.160 177 H CB 2.328 31.984 29.762 -0.176 0.000 1.879 177 H HN 0.350 nan 8.280 nan 0.000 0.544 178 P HA -0.156 nan 4.420 nan 0.000 0.221 178 P C 1.103 178.306 177.300 -0.161 0.000 1.145 178 P CA 1.320 64.251 63.100 -0.280 0.000 0.795 178 P CB 0.152 31.657 31.700 -0.325 0.000 0.775 179 S N -1.755 113.869 115.700 -0.127 0.000 2.561 179 S HA 0.081 4.550 4.470 -0.001 0.000 0.225 179 S C 0.755 175.409 174.600 0.089 0.000 0.977 179 S CA -0.043 58.213 58.200 0.092 0.000 0.926 179 S CB -0.572 62.828 63.200 0.333 0.000 0.769 179 S HN -0.049 nan 8.310 nan 0.000 0.533 180 V N 1.527 121.476 119.914 0.059 0.000 2.876 180 V HA 0.389 4.509 4.120 -0.001 0.000 0.312 180 V C 1.342 177.443 176.094 0.012 0.000 1.085 180 V CA -0.169 62.156 62.300 0.041 0.000 0.945 180 V CB 2.197 34.048 31.823 0.047 0.000 1.017 180 V HN 0.507 nan 8.190 nan 0.000 0.428 181 T N -0.264 114.295 114.554 0.007 0.000 2.735 181 T HA 0.026 4.375 4.350 -0.001 0.000 0.256 181 T C 0.814 175.510 174.700 -0.006 0.000 1.042 181 T CA 0.950 63.049 62.100 -0.002 0.000 1.147 181 T CB -0.061 68.807 68.868 -0.001 0.000 0.865 181 T HN 0.823 nan 8.240 nan 0.000 0.421 182 S N 2.728 118.424 115.700 -0.006 0.000 2.454 182 S HA 0.593 5.062 4.470 -0.001 0.000 0.306 182 S C -2.943 171.648 174.600 -0.015 0.000 1.100 182 S CA -1.687 56.505 58.200 -0.013 0.000 1.087 182 S CB 1.232 64.422 63.200 -0.017 0.000 1.019 182 S HN 0.311 nan 8.310 nan 0.000 0.480 183 P HA -0.033 nan 4.420 nan 0.000 0.265 183 P C -0.675 176.606 177.300 -0.031 0.000 1.167 183 P CA 0.126 63.210 63.100 -0.026 0.000 0.760 183 P CB 0.286 31.969 31.700 -0.027 0.000 0.783 184 L N 2.550 123.750 121.223 -0.038 0.000 2.350 184 L HA 0.448 4.788 4.340 -0.001 0.000 0.275 184 L C 1.273 178.113 176.870 -0.051 0.000 1.099 184 L CA -0.108 54.708 54.840 -0.040 0.000 0.808 184 L CB 1.148 43.177 42.059 -0.049 0.000 1.149 184 L HN 0.522 nan 8.230 nan 0.000 0.442 185 T N -0.309 114.220 114.554 -0.042 0.000 2.901 185 T HA 0.709 5.058 4.350 -0.001 0.000 0.293 185 T C -0.836 173.848 174.700 -0.027 0.000 1.084 185 T CA -0.885 61.189 62.100 -0.043 0.000 1.008 185 T CB 2.157 70.999 68.868 -0.043 0.000 1.170 185 T HN 0.410 nan 8.240 nan 0.000 0.509 186 V N 0.932 120.836 119.914 -0.016 0.000 2.719 186 V HA 0.394 4.514 4.120 -0.001 0.000 0.289 186 V C -1.104 175.040 176.094 0.084 0.000 1.167 186 V CA -0.498 61.817 62.300 0.024 0.000 0.929 186 V CB 1.417 33.245 31.823 0.009 0.000 1.050 186 V HN 1.078 nan 8.190 nan 0.000 0.448 187 E N 4.647 124.924 120.200 0.127 0.000 2.312 187 E HA 0.554 4.904 4.350 -0.001 0.000 0.259 187 E C -1.296 175.506 176.600 0.337 0.000 1.122 187 E CA -0.474 56.054 56.400 0.214 0.000 0.922 187 E CB 1.674 31.459 29.700 0.141 0.000 1.109 187 E HN 0.693 nan 8.360 nan 0.000 0.442 188 W N 1.753 123.169 121.300 0.193 0.000 3.405 188 W HA 0.203 4.863 4.660 -0.001 0.000 0.329 188 W C -1.172 175.484 176.519 0.229 0.000 1.142 188 W CA -0.691 56.775 57.345 0.202 0.000 1.235 188 W CB 0.919 30.518 29.460 0.233 0.000 1.341 188 W HN 0.446 nan 8.180 nan 0.000 0.481 189 R N 4.560 124.759 120.500 -0.502 0.000 2.459 189 R HA 0.847 5.186 4.340 -0.001 0.000 0.281 189 R C -0.128 175.525 176.300 -1.078 0.000 1.050 189 R CA -0.295 55.493 56.100 -0.520 0.000 1.055 189 R CB 1.349 31.424 30.300 -0.375 0.000 1.045 189 R HN 0.506 nan 8.270 nan 0.000 0.495 190 A N 0.000 122.500 122.820 -0.533 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 190 A CA 0.000 51.789 52.037 -0.412 0.000 0.836 190 A CB 0.000 19.016 19.000 0.026 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486