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 2in5_1_B DATA FIRST_RESID 3 DATA SEQUENCE HSQQSXVDTF RASLFDNQXX XXXXXXIQAL PYSTXYLRLN EGQRIFVVLG DATA SEQUENCE YIEQEQSKWL SQDNAXLVTH NGRLLKTVKL NNNLLEVTNS GQDPLRNALA DATA SEQUENCE IKDGSRWTRD ILWSEDNHFR SATLSSTFSF AGLETLNIAG RNVLCNVWQE DATA SEQUENCE EVTSTRPEKQ WQNTFWVDSA TGQVRQSRQX LGAGVIPVEX TFLKPA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.326 175.328 -0.003 0.000 0.993 3 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 3 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 4 S N 3.528 119.209 115.700 -0.032 0.000 2.570 4 S HA 0.641 5.111 4.470 -0.001 0.000 0.270 4 S C -1.526 173.040 174.600 -0.056 0.000 1.149 4 S CA -0.665 57.428 58.200 -0.179 0.000 0.837 4 S CB 1.558 64.719 63.200 -0.065 0.000 1.124 4 S HN 0.680 nan 8.310 nan 0.000 0.465 5 Q N 0.890 120.638 119.800 -0.085 0.000 2.416 5 Q HA 0.579 4.918 4.340 -0.001 0.000 0.279 5 Q C -1.565 174.414 176.000 -0.034 0.000 1.101 5 Q CA -0.966 54.825 55.803 -0.020 0.000 0.830 5 Q CB 1.949 30.675 28.738 -0.019 0.000 1.402 5 Q HN 0.517 nan 8.270 nan 0.000 0.445 6 Q N 1.176 120.957 119.800 -0.031 0.000 2.357 6 Q HA 0.344 4.684 4.340 -0.001 0.000 0.266 6 Q C -1.202 174.750 176.000 -0.080 0.000 1.021 6 Q CA -0.256 55.517 55.803 -0.051 0.000 0.784 6 Q CB 1.508 30.221 28.738 -0.042 0.000 1.243 6 Q HN 0.700 nan 8.270 nan 0.000 0.465 10 D N 1.202 121.531 120.400 -0.118 0.000 2.123 10 D HA -0.135 4.504 4.640 -0.001 0.000 0.196 10 D C 1.959 178.224 176.300 -0.059 0.000 0.992 10 D CA 2.299 56.270 54.000 -0.048 0.000 0.833 10 D CB -0.079 40.688 40.800 -0.055 0.000 0.954 10 D HN 0.486 nan 8.370 nan 0.000 0.455 11 T N 0.778 115.224 114.554 -0.179 0.000 2.777 11 T HA -0.099 4.251 4.350 -0.001 0.000 0.266 11 T C 1.725 176.421 174.700 -0.006 0.000 1.040 11 T CA 0.581 62.603 62.100 -0.130 0.000 1.141 11 T CB -0.276 68.470 68.868 -0.204 0.000 0.868 11 T HN 0.033 nan 8.240 nan 0.000 0.444 12 F N 1.836 121.788 119.950 0.003 0.000 2.134 12 F HA 0.046 4.573 4.527 -0.001 0.000 0.299 12 F C 2.468 178.254 175.800 -0.023 0.000 1.097 12 F CA 0.482 58.467 58.000 -0.026 0.000 1.264 12 F CB -0.898 38.073 39.000 -0.048 0.000 1.001 12 F HN 0.048 nan 8.300 nan 0.000 0.479 13 R N 0.126 120.764 120.500 0.231 0.000 2.081 13 R HA -0.109 4.231 4.340 -0.001 0.000 0.235 13 R C 2.404 178.804 176.300 0.167 0.000 1.131 13 R CA 1.323 57.582 56.100 0.264 0.000 0.960 13 R CB -0.834 29.654 30.300 0.314 0.000 0.856 13 R HN 0.257 nan 8.270 nan 0.000 0.436 14 A N 0.080 122.969 122.820 0.116 0.000 2.019 14 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 14 A C 2.103 179.723 177.584 0.060 0.000 1.164 14 A CA 1.757 53.845 52.037 0.085 0.000 0.644 14 A CB -0.361 18.672 19.000 0.056 0.000 0.805 14 A HN 0.302 nan 8.150 nan 0.000 0.449 15 S N -1.536 114.196 115.700 0.053 0.000 2.501 15 S HA 0.168 4.637 4.470 -0.001 0.000 0.220 15 S C 1.496 176.074 174.600 -0.036 0.000 0.997 15 S CA 0.810 59.031 58.200 0.034 0.000 0.919 15 S CB -0.233 63.017 63.200 0.082 0.000 0.778 15 S HN 0.476 nan 8.310 nan 0.000 0.523 16 L N -1.403 119.725 121.223 -0.158 0.000 2.624 16 L HA 0.416 4.755 4.340 -0.001 0.000 0.222 16 L C 0.985 177.605 176.870 -0.416 0.000 1.046 16 L CA 0.280 54.885 54.840 -0.392 0.000 0.872 16 L CB 0.001 41.595 42.059 -0.774 0.000 1.190 16 L HN 0.223 nan 8.230 nan 0.000 0.487 17 F N -1.324 118.698 119.950 0.119 0.000 2.746 17 F HA 0.161 4.687 4.527 -0.001 0.000 0.313 17 F C 1.800 177.645 175.800 0.075 0.000 1.095 17 F CA -0.465 57.595 58.000 0.099 0.000 1.224 17 F CB -0.283 38.775 39.000 0.096 0.000 1.060 17 F HN -0.081 nan 8.300 nan 0.000 0.584 18 D N 0.878 121.399 120.400 0.201 0.000 2.280 18 D HA -0.182 4.458 4.640 -0.001 0.000 0.206 18 D C 0.173 176.539 176.300 0.110 0.000 0.988 18 D CA 1.330 55.412 54.000 0.137 0.000 0.886 18 D CB 0.084 40.939 40.800 0.092 0.000 0.914 18 D HN 0.166 nan 8.370 nan 0.000 0.473 19 N N -0.728 118.039 118.700 0.111 0.000 3.134 19 N HA 0.028 4.767 4.740 -0.001 0.000 0.235 19 N C -1.652 173.909 175.510 0.085 0.000 1.092 19 N CA -0.457 52.645 53.050 0.087 0.000 1.038 19 N CB 1.162 39.686 38.487 0.060 0.000 1.684 19 N HN -0.105 nan 8.380 nan 0.000 0.551 30 Q N 0.644 120.317 119.800 -0.212 0.000 2.605 30 Q HA 0.791 5.130 4.340 -0.001 0.000 0.296 30 Q C -1.008 174.936 176.000 -0.093 0.000 1.056 30 Q CA -0.944 54.766 55.803 -0.155 0.000 0.778 30 Q CB 2.342 31.013 28.738 -0.112 0.000 1.497 30 Q HN 1.645 nan 8.270 nan 0.000 0.443 31 A N 1.371 124.147 122.820 -0.073 0.000 1.936 31 A HA -0.123 4.196 4.320 -0.001 0.000 0.254 31 A C -0.611 176.892 177.584 -0.135 0.000 1.352 31 A CA 0.455 52.441 52.037 -0.084 0.000 0.724 31 A CB -1.763 17.199 19.000 -0.063 0.000 1.196 31 A HN 0.432 nan 8.150 nan 0.000 0.283 32 L N 1.240 122.328 121.223 -0.225 0.000 2.333 32 L HA 0.828 5.168 4.340 -0.001 0.000 0.263 32 L C -2.001 174.571 176.870 -0.496 0.000 1.014 32 L CA -2.122 52.455 54.840 -0.439 0.000 0.820 32 L CB 1.006 42.594 42.059 -0.784 0.000 1.352 32 L HN 0.293 nan 8.230 nan 0.000 0.421 33 P HA 0.151 nan 4.420 nan 0.000 0.254 33 P C -1.255 175.948 177.300 -0.160 0.000 1.631 33 P CA 0.427 63.389 63.100 -0.229 0.000 0.861 33 P CB -0.585 31.066 31.700 -0.081 0.000 1.663 34 Y N -4.645 115.641 120.300 -0.023 0.000 2.656 34 Y HA 0.503 5.052 4.550 -0.001 0.000 0.334 34 Y C -0.308 175.593 175.900 0.001 0.000 1.179 34 Y CA -1.829 56.250 58.100 -0.036 0.000 1.050 34 Y CB -0.135 38.272 38.460 -0.089 0.000 1.308 34 Y HN -0.333 nan 8.280 nan 0.000 0.456 35 S N 1.582 117.413 115.700 0.217 0.000 2.552 35 S HA 0.474 4.944 4.470 -0.001 0.000 0.289 35 S C 0.123 174.936 174.600 0.355 0.000 1.304 35 S CA 0.364 58.700 58.200 0.228 0.000 1.063 35 S CB 0.160 63.472 63.200 0.186 0.000 0.848 35 S HN 0.877 nan 8.310 nan 0.000 0.499 39 L N 5.096 126.302 121.223 -0.029 0.000 2.317 39 L HA 0.701 5.041 4.340 -0.001 0.000 0.281 39 L C -1.025 175.805 176.870 -0.067 0.000 1.024 39 L CA -0.548 54.223 54.840 -0.116 0.000 0.810 39 L CB 1.760 43.738 42.059 -0.136 0.000 1.240 39 L HN 0.909 nan 8.230 nan 0.000 0.427 40 R N 5.226 125.675 120.500 -0.085 0.000 2.502 40 R HA 0.578 4.917 4.340 -0.001 0.000 0.298 40 R C -1.829 174.430 176.300 -0.068 0.000 1.018 40 R CA -0.564 55.494 56.100 -0.069 0.000 0.899 40 R CB 1.400 31.656 30.300 -0.074 0.000 1.181 40 R HN 0.712 nan 8.270 nan 0.000 0.444 41 L N 4.350 125.538 121.223 -0.059 0.000 2.307 41 L HA 0.399 4.739 4.340 -0.001 0.000 0.284 41 L C 0.256 177.093 176.870 -0.055 0.000 1.023 41 L CA -0.849 53.957 54.840 -0.058 0.000 0.810 41 L CB 1.667 43.695 42.059 -0.052 0.000 1.231 41 L HN 0.834 nan 8.230 nan 0.000 0.423 42 N N 2.560 121.224 118.700 -0.060 0.000 2.693 42 N HA -0.243 4.496 4.740 -0.001 0.000 0.249 42 N C 0.036 175.516 175.510 -0.050 0.000 1.119 42 N CA 1.340 54.356 53.050 -0.057 0.000 0.717 42 N CB -0.860 37.596 38.487 -0.051 0.000 1.071 42 N HN 0.851 nan 8.380 nan 0.000 0.555 43 E N -2.739 117.430 120.200 -0.051 0.000 2.791 43 E HA -0.232 4.117 4.350 -0.001 0.000 0.271 43 E C 1.151 177.724 176.600 -0.045 0.000 1.044 43 E CA 0.744 57.116 56.400 -0.048 0.000 0.814 43 E CB -1.375 28.300 29.700 -0.042 0.000 1.400 43 E HN 0.694 nan 8.360 nan 0.000 0.423 44 G N 0.374 109.147 108.800 -0.045 0.000 2.803 44 G HA2 0.164 4.123 3.960 -0.001 0.000 0.177 44 G HA3 0.164 4.123 3.960 -0.001 0.000 0.177 44 G C 0.179 175.052 174.900 -0.044 0.000 1.629 44 G CA -0.055 45.021 45.100 -0.040 0.000 1.077 44 G HN 0.105 nan 8.290 nan 0.000 0.556 45 Q N -0.594 119.183 119.800 -0.039 0.000 2.260 45 Q HA 0.402 4.741 4.340 -0.001 0.000 0.242 45 Q C 0.317 176.290 176.000 -0.045 0.000 0.932 45 Q CA -0.421 55.357 55.803 -0.042 0.000 0.891 45 Q CB 0.833 29.553 28.738 -0.030 0.000 1.222 45 Q HN 0.415 nan 8.270 nan 0.000 0.453 46 R N 2.647 123.109 120.500 -0.063 0.000 2.442 46 R HA 0.354 4.694 4.340 -0.001 0.000 0.291 46 R C -0.707 175.590 176.300 -0.005 0.000 1.069 46 R CA 0.033 56.092 56.100 -0.069 0.000 1.022 46 R CB 0.216 30.416 30.300 -0.166 0.000 0.976 46 R HN 0.672 nan 8.270 nan 0.000 0.443 47 I N 4.250 124.847 120.570 0.045 0.000 2.493 47 I HA 0.246 4.415 4.170 -0.001 0.000 0.298 47 I C -0.567 175.699 176.117 0.248 0.000 0.998 47 I CA -0.977 60.393 61.300 0.117 0.000 1.137 47 I CB 1.519 39.550 38.000 0.050 0.000 1.310 47 I HN 0.499 nan 8.210 nan 0.000 0.445 48 F N 6.886 126.938 119.950 0.171 0.000 2.424 48 F HA 0.561 5.087 4.527 -0.001 0.000 0.356 48 F C -0.524 175.423 175.800 0.246 0.000 1.110 48 F CA -0.295 57.849 58.000 0.241 0.000 1.161 48 F CB 0.743 39.892 39.000 0.249 0.000 1.115 48 F HN 0.035 nan 8.300 nan 0.000 0.507 49 V N 6.518 126.170 119.914 -0.437 0.000 2.914 49 V HA 0.697 4.817 4.120 -0.001 0.000 0.314 49 V C -0.680 175.190 176.094 -0.373 0.000 1.084 49 V CA -0.743 61.392 62.300 -0.274 0.000 0.963 49 V CB 2.006 33.749 31.823 -0.133 0.000 1.025 49 V HN 0.717 nan 8.190 nan 0.000 0.432 50 V N 1.721 121.626 119.914 -0.014 0.000 2.962 50 V HA 0.742 4.861 4.120 -0.001 0.000 0.313 50 V C -0.929 175.275 176.094 0.183 0.000 1.099 50 V CA -1.111 61.238 62.300 0.082 0.000 0.971 50 V CB 1.950 33.752 31.823 -0.034 0.000 1.028 50 V HN 0.702 nan 8.190 nan 0.000 0.430 51 L N 3.678 124.876 121.223 -0.042 0.000 2.278 51 L HA 0.733 5.072 4.340 -0.001 0.000 0.287 51 L C 1.073 177.714 176.870 -0.381 0.000 1.072 51 L CA 1.194 55.700 54.840 -0.557 0.000 0.819 51 L CB 0.805 42.348 42.059 -0.860 0.000 1.176 51 L HN 0.936 nan 8.230 nan 0.000 0.435 52 G N 4.765 113.380 108.800 -0.308 0.000 2.408 52 G HA2 0.045 4.005 3.960 -0.001 0.000 0.213 52 G HA3 0.045 4.005 3.960 -0.001 0.000 0.213 52 G C -0.249 174.697 174.900 0.076 0.000 1.177 52 G CA 1.094 46.155 45.100 -0.064 0.000 0.802 52 G HN 0.711 nan 8.290 nan 0.000 0.533 53 Y N -2.402 117.801 120.300 -0.163 0.000 2.779 53 Y HA 0.697 5.246 4.550 -0.001 0.000 0.340 53 Y C -1.523 174.289 175.900 -0.147 0.000 1.252 53 Y CA -2.067 55.962 58.100 -0.118 0.000 1.072 53 Y CB 0.770 39.206 38.460 -0.040 0.000 1.343 53 Y HN -0.034 nan 8.280 nan 0.000 0.450 54 I N 1.286 121.933 120.570 0.129 0.000 2.582 54 I HA 0.545 4.714 4.170 -0.001 0.000 0.292 54 I C -1.268 174.934 176.117 0.143 0.000 1.066 54 I CA -0.686 60.635 61.300 0.033 0.000 1.053 54 I CB 2.385 40.367 38.000 -0.030 0.000 1.241 54 I HN 0.759 nan 8.210 nan 0.000 0.421 55 E N 5.350 125.622 120.200 0.121 0.000 2.321 55 E HA 0.233 4.583 4.350 -0.001 0.000 0.281 55 E C -1.139 175.512 176.600 0.084 0.000 0.910 55 E CA -0.401 56.070 56.400 0.119 0.000 0.770 55 E CB 1.291 31.095 29.700 0.174 0.000 1.225 55 E HN 0.553 nan 8.360 nan 0.000 0.417 56 Q N 2.676 122.513 119.800 0.062 0.000 2.453 56 Q HA -0.253 4.087 4.340 -0.001 0.000 0.294 56 Q C -0.492 175.542 176.000 0.056 0.000 1.295 56 Q CA 1.698 57.530 55.803 0.048 0.000 0.853 56 Q CB -1.688 27.078 28.738 0.047 0.000 1.193 56 Q HN 0.960 nan 8.270 nan 0.000 0.461 57 E N -2.382 117.861 120.200 0.071 0.000 3.673 57 E HA -0.269 4.081 4.350 -0.001 0.000 0.309 57 E C -0.357 176.363 176.600 0.200 0.000 0.819 57 E CA 1.328 57.803 56.400 0.126 0.000 1.111 57 E CB -0.693 29.071 29.700 0.107 0.000 1.561 57 E HN 0.633 nan 8.360 nan 0.000 0.450 58 Q N 0.536 120.408 119.800 0.121 0.000 2.271 58 Q HA 0.474 4.814 4.340 -0.001 0.000 0.258 58 Q C -0.745 175.265 176.000 0.016 0.000 0.936 58 Q CA -0.348 55.524 55.803 0.115 0.000 0.909 58 Q CB 1.919 30.714 28.738 0.095 0.000 1.253 58 Q HN -0.074 nan 8.270 nan 0.000 0.440 59 S N 2.414 118.114 115.700 0.000 0.000 2.438 59 S HA 0.290 4.759 4.470 -0.001 0.000 0.293 59 S C -0.534 173.914 174.600 -0.253 0.000 1.141 59 S CA -0.657 57.426 58.200 -0.194 0.000 1.080 59 S CB 0.525 63.632 63.200 -0.155 0.000 0.978 59 S HN 0.291 nan 8.310 nan 0.000 0.479 60 K N 2.773 122.864 120.400 -0.516 0.000 2.292 60 K HA 0.363 4.682 4.320 -0.001 0.000 0.270 60 K C -1.178 175.113 176.600 -0.515 0.000 1.062 60 K CA -0.167 55.828 56.287 -0.487 0.000 0.916 60 K CB 0.471 32.432 32.500 -0.898 0.000 1.166 60 K HN 0.508 nan 8.250 nan 0.000 0.458 61 W N 3.910 125.132 121.300 -0.130 0.000 2.303 61 W HA 0.450 5.109 4.660 -0.001 0.000 0.334 61 W C -0.193 176.292 176.519 -0.057 0.000 1.197 61 W CA -0.725 56.573 57.345 -0.079 0.000 1.262 61 W CB 0.553 29.991 29.460 -0.036 0.000 1.153 61 W HN 0.192 nan 8.180 nan 0.000 0.596 62 L N 2.729 124.075 121.223 0.206 0.000 2.322 62 L HA 0.606 4.945 4.340 -0.001 0.000 0.281 62 L C 0.161 177.135 176.870 0.172 0.000 1.014 62 L CA -0.669 54.285 54.840 0.191 0.000 0.815 62 L CB 1.446 43.674 42.059 0.280 0.000 1.247 62 L HN 0.387 nan 8.230 nan 0.000 0.421 63 S N 1.168 116.822 115.700 -0.077 0.000 2.632 63 S HA 0.393 4.862 4.470 -0.001 0.000 0.289 63 S C -0.948 173.046 174.600 -1.011 0.000 1.115 63 S CA -0.771 57.204 58.200 -0.376 0.000 0.889 63 S CB 1.769 64.864 63.200 -0.175 0.000 1.116 63 S HN 0.656 nan 8.310 nan 0.000 0.486 64 Q N 1.380 120.410 119.800 -1.284 0.000 2.428 64 Q HA 0.173 4.512 4.340 -0.001 0.000 0.276 64 Q C -0.967 174.770 176.000 -0.439 0.000 1.059 64 Q CA 0.222 55.372 55.803 -1.089 0.000 0.923 64 Q CB -0.025 28.450 28.738 -0.440 0.000 1.283 64 Q HN 0.675 nan 8.270 nan 0.000 0.447 65 D N 1.004 121.256 120.400 -0.246 0.000 2.775 65 D HA -0.192 4.447 4.640 -0.001 0.000 0.235 65 D C -0.289 175.961 176.300 -0.084 0.000 1.120 65 D CA 1.142 55.081 54.000 -0.103 0.000 0.708 65 D CB -1.514 39.240 40.800 -0.077 0.000 1.084 65 D HN 0.979 nan 8.370 nan 0.000 0.434 66 N N -1.852 116.801 118.700 -0.079 0.000 2.693 66 N HA -0.272 4.468 4.740 -0.001 0.000 0.249 66 N C 0.051 175.542 175.510 -0.031 0.000 1.119 66 N CA 1.304 54.341 53.050 -0.023 0.000 0.717 66 N CB -0.669 37.824 38.487 0.011 0.000 1.071 66 N HN 0.679 nan 8.380 nan 0.000 0.555 70 V N 1.380 121.423 119.914 0.216 0.000 2.435 70 V HA 0.921 5.041 4.120 -0.001 0.000 0.290 70 V C 0.172 176.426 176.094 0.266 0.000 1.030 70 V CA -0.110 62.320 62.300 0.218 0.000 0.881 70 V CB 1.890 33.794 31.823 0.137 0.000 0.983 70 V HN 0.901 nan 8.190 nan 0.000 0.445 71 T N 0.949 115.701 114.554 0.331 0.000 2.812 71 T HA 0.669 5.019 4.350 -0.001 0.000 0.294 71 T C -1.204 173.651 174.700 0.258 0.000 1.159 71 T CA -0.739 61.549 62.100 0.313 0.000 1.008 71 T CB 2.082 71.180 68.868 0.385 0.000 1.289 71 T HN 0.778 nan 8.240 nan 0.000 0.514 72 H N 0.728 119.866 119.070 0.112 0.000 3.239 72 H HA 0.480 5.036 4.556 -0.001 0.000 0.320 72 H C -0.122 175.179 175.328 -0.044 0.000 1.074 72 H CA 0.098 56.161 56.048 0.024 0.000 1.553 72 H CB 0.251 30.007 29.762 -0.011 0.000 1.752 72 H HN 0.870 nan 8.280 nan 0.000 0.513 73 N N 3.981 122.395 118.700 -0.477 0.000 2.667 73 N HA -0.200 4.539 4.740 -0.001 0.000 0.263 73 N C 1.104 176.473 175.510 -0.235 0.000 1.038 73 N CA 2.110 54.926 53.050 -0.390 0.000 0.749 73 N CB -1.165 37.093 38.487 -0.382 0.000 0.892 73 N HN 1.299 nan 8.380 nan 0.000 0.546 74 G N -0.333 108.329 108.800 -0.230 0.000 2.253 74 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.251 74 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.251 74 G C 0.174 175.258 174.900 0.308 0.000 0.998 74 G CA 0.600 45.757 45.100 0.095 0.000 0.621 74 G HN 0.830 nan 8.290 nan 0.000 0.524 75 R N 0.395 120.991 120.500 0.160 0.000 2.221 75 R HA 0.643 4.982 4.340 -0.001 0.000 0.327 75 R C 0.155 176.613 176.300 0.265 0.000 1.033 75 R CA -0.757 55.481 56.100 0.229 0.000 0.887 75 R CB 0.452 30.819 30.300 0.112 0.000 1.057 75 R HN 0.266 nan 8.270 nan 0.000 0.455 76 L N 5.891 127.287 121.223 0.288 0.000 2.418 76 L HA 0.175 4.515 4.340 -0.001 0.000 0.274 76 L C -0.252 176.749 176.870 0.218 0.000 1.135 76 L CA 0.634 55.609 54.840 0.225 0.000 0.870 76 L CB 0.757 42.921 42.059 0.176 0.000 1.154 76 L HN 0.887 nan 8.230 nan 0.000 0.462 77 L N 4.276 125.620 121.223 0.201 0.000 2.781 77 L HA 0.384 4.724 4.340 -0.001 0.000 0.245 77 L C 0.295 177.262 176.870 0.162 0.000 1.118 77 L CA -0.138 54.817 54.840 0.191 0.000 0.918 77 L CB 0.008 42.179 42.059 0.187 0.000 1.246 77 L HN 0.672 nan 8.230 nan 0.000 0.526 78 K N -0.622 119.867 120.400 0.149 0.000 2.818 78 K HA 0.346 4.665 4.320 -0.001 0.000 0.287 78 K C -1.617 175.053 176.600 0.117 0.000 1.061 78 K CA -0.402 55.964 56.287 0.132 0.000 0.858 78 K CB 1.829 34.405 32.500 0.127 0.000 1.456 78 K HN -0.245 nan 8.250 nan 0.000 0.364 79 T N 1.302 115.919 114.554 0.104 0.000 2.916 79 T HA 0.594 4.944 4.350 -0.001 0.000 0.305 79 T C -1.582 173.165 174.700 0.078 0.000 1.119 79 T CA -0.619 61.531 62.100 0.083 0.000 1.008 79 T CB 1.734 70.641 68.868 0.065 0.000 1.129 79 T HN 0.276 nan 8.240 nan 0.000 0.480 80 V N 2.697 122.648 119.914 0.062 0.000 2.925 80 V HA 0.592 4.712 4.120 -0.001 0.000 0.311 80 V C 0.124 176.240 176.094 0.035 0.000 1.104 80 V CA -1.242 61.092 62.300 0.057 0.000 0.954 80 V CB 1.720 33.581 31.823 0.063 0.000 1.022 80 V HN 0.867 nan 8.190 nan 0.000 0.427 81 K N 1.012 121.431 120.400 0.032 0.000 3.193 81 K HA -0.191 4.128 4.320 -0.001 0.000 0.294 81 K C -0.291 176.309 176.600 -0.000 0.000 1.185 81 K CA 0.913 57.210 56.287 0.015 0.000 0.866 81 K CB -1.450 31.054 32.500 0.008 0.000 1.227 81 K HN 0.569 nan 8.250 nan 0.000 0.467 82 L N -0.505 120.720 121.223 0.003 0.000 2.440 82 L HA 0.255 4.594 4.340 -0.001 0.000 0.262 82 L C 1.664 178.528 176.870 -0.011 0.000 1.072 82 L CA -0.872 53.962 54.840 -0.009 0.000 0.798 82 L CB 0.545 42.600 42.059 -0.006 0.000 1.307 82 L HN 0.057 nan 8.230 nan 0.000 0.475 83 N N 0.303 118.992 118.700 -0.019 0.000 2.028 83 N HA -0.089 4.650 4.740 -0.001 0.000 0.194 83 N C -0.058 175.434 175.510 -0.029 0.000 1.050 83 N CA 1.306 54.340 53.050 -0.026 0.000 0.848 83 N CB -0.218 38.251 38.487 -0.030 0.000 1.038 83 N HN 0.481 nan 8.380 nan 0.000 0.423 84 N N 1.733 120.423 118.700 -0.016 0.000 2.417 84 N HA 0.231 4.971 4.740 -0.001 0.000 0.274 84 N C -0.967 174.565 175.510 0.036 0.000 0.987 84 N CA -0.271 52.781 53.050 0.003 0.000 0.912 84 N CB 1.295 39.802 38.487 0.033 0.000 1.177 84 N HN 0.130 nan 8.380 nan 0.000 0.490 85 N N 1.171 119.902 118.700 0.051 0.000 2.384 85 N HA 0.311 5.050 4.740 -0.001 0.000 0.301 85 N C -0.674 174.931 175.510 0.158 0.000 1.133 85 N CA -0.600 52.500 53.050 0.083 0.000 0.853 85 N CB 2.182 40.712 38.487 0.072 0.000 1.241 85 N HN 0.340 nan 8.380 nan 0.000 0.502 86 L N 2.727 124.036 121.223 0.143 0.000 2.261 86 L HA 0.206 4.546 4.340 -0.001 0.000 0.289 86 L C 0.669 177.647 176.870 0.181 0.000 1.059 86 L CA -0.102 54.848 54.840 0.183 0.000 0.816 86 L CB 0.155 42.282 42.059 0.114 0.000 1.191 86 L HN 0.443 nan 8.230 nan 0.000 0.431 87 L N 3.159 124.514 121.223 0.219 0.000 2.209 87 L HA 0.270 4.610 4.340 -0.001 0.000 0.207 87 L C 0.767 177.736 176.870 0.165 0.000 1.094 87 L CA 0.800 55.754 54.840 0.190 0.000 0.790 87 L CB -0.980 41.212 42.059 0.222 0.000 0.932 87 L HN 0.797 nan 8.230 nan 0.000 0.447 88 E N -1.196 119.110 120.200 0.176 0.000 2.388 88 E HA 0.439 4.788 4.350 -0.001 0.000 0.281 88 E C -1.904 174.789 176.600 0.155 0.000 1.046 88 E CA -0.327 56.163 56.400 0.151 0.000 0.825 88 E CB 2.445 32.223 29.700 0.129 0.000 1.243 88 E HN -0.247 nan 8.360 nan 0.000 0.438 89 V N 2.563 122.565 119.914 0.147 0.000 2.569 89 V HA 0.407 4.526 4.120 -0.001 0.000 0.301 89 V C 0.131 176.314 176.094 0.149 0.000 1.044 89 V CA -0.409 61.981 62.300 0.151 0.000 0.874 89 V CB 1.562 33.508 31.823 0.204 0.000 1.002 89 V HN 0.856 nan 8.190 nan 0.000 0.424 90 T N 0.830 115.451 114.554 0.112 0.000 2.862 90 T HA 0.459 4.808 4.350 -0.001 0.000 0.276 90 T C 0.551 175.360 174.700 0.181 0.000 0.974 90 T CA -0.218 61.950 62.100 0.114 0.000 0.966 90 T CB 0.758 69.666 68.868 0.067 0.000 1.072 90 T HN 0.815 nan 8.240 nan 0.000 0.538 91 N N -0.063 118.745 118.700 0.180 0.000 2.714 91 N HA -0.220 4.520 4.740 -0.001 0.000 0.252 91 N C 1.019 176.810 175.510 0.468 0.000 1.014 91 N CA 0.850 54.063 53.050 0.272 0.000 0.735 91 N CB -1.199 37.445 38.487 0.261 0.000 0.924 91 N HN 0.808 nan 8.380 nan 0.000 0.540 92 S N -2.333 113.541 115.700 0.290 0.000 2.395 92 S HA 0.047 4.516 4.470 -0.001 0.000 0.225 92 S C 2.109 176.670 174.600 -0.064 0.000 1.027 92 S CA 0.872 59.192 58.200 0.201 0.000 0.965 92 S CB -0.387 62.884 63.200 0.118 0.000 0.812 92 S HN 0.498 nan 8.310 nan 0.000 0.482 93 G N 0.432 109.203 108.800 -0.048 0.000 2.653 93 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.212 93 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.212 93 G C 1.339 176.143 174.900 -0.159 0.000 1.138 93 G CA 0.533 45.553 45.100 -0.132 0.000 0.782 93 G HN 0.535 nan 8.290 nan 0.000 0.535 94 Q N 0.110 119.825 119.800 -0.141 0.000 2.247 94 Q HA 0.136 4.475 4.340 -0.001 0.000 0.211 94 Q C 0.125 175.711 176.000 -0.690 0.000 0.861 94 Q CA -0.377 55.312 55.803 -0.190 0.000 0.949 94 Q CB 0.231 29.045 28.738 0.127 0.000 1.115 94 Q HN 0.339 nan 8.270 nan 0.000 0.507 95 D N 0.683 120.408 120.400 -1.125 0.000 2.450 95 D HA -0.018 4.621 4.640 -0.001 0.000 0.247 95 D C -1.482 174.295 176.300 -0.872 0.000 1.162 95 D CA -1.569 51.393 54.000 -1.729 0.000 0.879 95 D CB 1.253 41.076 40.800 -1.628 0.000 1.163 95 D HN 0.070 nan 8.370 nan 0.000 0.472 96 P HA -0.156 nan 4.420 nan 0.000 0.219 96 P C 1.697 178.628 177.300 -0.615 0.000 1.146 96 P CA 0.798 63.530 63.100 -0.614 0.000 0.808 96 P CB 0.219 31.488 31.700 -0.718 0.000 0.779 97 L N -0.868 119.985 121.223 -0.617 0.000 2.353 97 L HA -0.099 4.241 4.340 -0.001 0.000 0.220 97 L C 2.866 179.569 176.870 -0.280 0.000 1.133 97 L CA 0.855 55.411 54.840 -0.474 0.000 0.798 97 L CB -0.581 41.206 42.059 -0.454 0.000 0.922 97 L HN -0.079 nan 8.230 nan 0.000 0.445 98 R N 0.833 121.172 120.500 -0.267 0.000 2.127 98 R HA -0.117 4.222 4.340 -0.001 0.000 0.238 98 R C 0.120 176.354 176.300 -0.111 0.000 1.134 98 R CA 1.092 57.117 56.100 -0.125 0.000 0.975 98 R CB -0.429 29.732 30.300 -0.232 0.000 0.865 98 R HN 0.488 nan 8.270 nan 0.000 0.447 99 N N -0.757 117.827 118.700 -0.193 0.000 2.703 99 N HA 0.208 4.948 4.740 -0.001 0.000 0.283 99 N C 0.008 175.394 175.510 -0.207 0.000 1.851 99 N CA 0.072 53.026 53.050 -0.160 0.000 0.826 99 N CB 1.587 39.986 38.487 -0.147 0.000 1.239 99 N HN -0.016 nan 8.380 nan 0.000 0.495 100 A N 0.124 122.821 122.820 -0.206 0.000 2.093 100 A HA -0.153 4.166 4.320 -0.001 0.000 0.222 100 A C 1.700 179.211 177.584 -0.122 0.000 1.162 100 A CA 1.261 53.162 52.037 -0.227 0.000 0.655 100 A CB -0.375 18.545 19.000 -0.133 0.000 0.805 100 A HN 0.517 nan 8.150 nan 0.000 0.461 101 L N -1.591 119.593 121.223 -0.065 0.000 2.209 101 L HA 0.030 4.369 4.340 -0.001 0.000 0.207 101 L C 2.295 179.150 176.870 -0.025 0.000 1.094 101 L CA 0.685 55.528 54.840 0.005 0.000 0.790 101 L CB -0.239 41.826 42.059 0.009 0.000 0.932 101 L HN 0.348 nan 8.230 nan 0.000 0.447 102 A N 0.372 123.136 122.820 -0.093 0.000 2.543 102 A HA 0.225 4.544 4.320 -0.001 0.000 0.258 102 A C 0.302 177.778 177.584 -0.180 0.000 1.391 102 A CA 0.035 52.008 52.037 -0.106 0.000 1.066 102 A CB -0.744 18.190 19.000 -0.110 0.000 0.972 102 A HN 0.124 nan 8.150 nan 0.000 0.560 103 I N 1.181 121.615 120.570 -0.227 0.000 2.330 103 I HA 0.235 4.404 4.170 -0.001 0.000 0.289 103 I C 0.206 176.173 176.117 -0.249 0.000 1.001 103 I CA -0.591 60.434 61.300 -0.459 0.000 1.193 103 I CB 1.009 38.395 38.000 -1.024 0.000 1.345 103 I HN 0.435 nan 8.210 nan 0.000 0.461 104 K N 3.902 124.202 120.400 -0.167 0.000 2.123 104 K HA 0.343 4.662 4.320 -0.001 0.000 0.259 104 K C -0.084 176.616 176.600 0.166 0.000 0.960 104 K CA -0.778 55.555 56.287 0.075 0.000 0.872 104 K CB 1.893 34.414 32.500 0.035 0.000 1.079 104 K HN 0.406 nan 8.250 nan 0.000 0.440 105 D N 2.033 122.693 120.400 0.433 0.000 2.376 105 D HA 0.005 4.644 4.640 -0.001 0.000 0.278 105 D C 0.254 176.705 176.300 0.252 0.000 1.384 105 D CA 1.433 55.724 54.000 0.484 0.000 1.033 105 D CB -0.266 40.756 40.800 0.370 0.000 1.102 105 D HN 0.921 nan 8.370 nan 0.000 0.530 106 G N 2.225 111.159 108.800 0.223 0.000 2.276 106 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.177 106 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.177 106 G C 0.234 175.196 174.900 0.103 0.000 1.017 106 G CA -0.098 45.087 45.100 0.141 0.000 0.750 106 G HN 0.483 nan 8.290 nan 0.000 0.506 107 S N 0.675 116.429 115.700 0.089 0.000 2.572 107 S HA 0.646 5.116 4.470 -0.001 0.000 0.279 107 S C 0.625 175.319 174.600 0.157 0.000 1.341 107 S CA 0.021 58.249 58.200 0.046 0.000 1.043 107 S CB 1.062 64.186 63.200 -0.128 0.000 0.887 107 S HN 0.534 nan 8.310 nan 0.000 0.516 108 R N 0.235 120.815 120.500 0.134 0.000 2.888 108 R HA 0.623 4.962 4.340 -0.001 0.000 0.266 108 R C -1.587 174.882 176.300 0.282 0.000 1.020 108 R CA -0.799 55.409 56.100 0.181 0.000 0.963 108 R CB 1.634 31.997 30.300 0.104 0.000 1.197 108 R HN 0.632 nan 8.270 nan 0.000 0.481 109 W N 0.505 121.829 121.300 0.040 0.000 3.573 109 W HA 0.350 5.009 4.660 -0.001 0.000 0.306 109 W C -1.727 174.802 176.519 0.016 0.000 1.227 109 W CA -0.185 57.179 57.345 0.031 0.000 1.212 109 W CB 1.997 31.496 29.460 0.065 0.000 1.331 109 W HN 0.383 nan 8.180 nan 0.000 0.524 110 T N 7.433 121.824 114.554 -0.271 0.000 2.841 110 T HA 0.763 5.112 4.350 -0.001 0.000 0.285 110 T C -0.623 173.747 174.700 -0.551 0.000 0.991 110 T CA -0.694 61.176 62.100 -0.382 0.000 0.966 110 T CB 1.359 70.147 68.868 -0.133 0.000 0.962 110 T HN 0.440 nan 8.240 nan 0.000 0.438 111 R N 1.711 121.867 120.500 -0.573 0.000 2.733 111 R HA 0.487 4.826 4.340 -0.001 0.000 0.272 111 R C -2.164 174.000 176.300 -0.228 0.000 1.029 111 R CA -0.812 55.038 56.100 -0.417 0.000 0.888 111 R CB 0.835 30.742 30.300 -0.655 0.000 1.251 111 R HN 0.382 nan 8.270 nan 0.000 0.464 112 D N 1.960 122.301 120.400 -0.097 0.000 2.192 112 D HA 0.510 5.150 4.640 -0.001 0.000 0.246 112 D C 0.187 176.515 176.300 0.047 0.000 1.042 112 D CA -0.355 53.642 54.000 -0.007 0.000 0.847 112 D CB 2.073 42.889 40.800 0.027 0.000 1.186 112 D HN 0.506 nan 8.370 nan 0.000 0.461 113 I N -1.602 119.036 120.570 0.114 0.000 2.693 113 I HA 0.617 4.787 4.170 -0.001 0.000 0.303 113 I C -1.220 175.093 176.117 0.327 0.000 1.025 113 I CA -0.923 60.488 61.300 0.184 0.000 1.086 113 I CB 1.982 40.064 38.000 0.136 0.000 1.268 113 I HN 0.083 nan 8.210 nan 0.000 0.440 114 L N 5.140 126.568 121.223 0.342 0.000 2.406 114 L HA 0.604 4.944 4.340 -0.001 0.000 0.272 114 L C -1.321 175.821 176.870 0.454 0.000 0.980 114 L CA -0.284 54.768 54.840 0.353 0.000 0.831 114 L CB 1.801 43.987 42.059 0.212 0.000 1.253 114 L HN 0.938 nan 8.230 nan 0.000 0.406 115 W N 2.931 124.272 121.300 0.068 0.000 3.018 115 W HA 0.768 5.428 4.660 -0.000 0.000 0.352 115 W C -1.390 175.104 176.519 -0.042 0.000 1.230 115 W CA -0.972 56.386 57.345 0.022 0.000 1.162 115 W CB 1.286 30.740 29.460 -0.010 0.000 1.483 115 W HN 0.404 nan 8.180 nan 0.000 0.584 116 S N 0.451 116.097 115.700 -0.090 0.000 2.605 116 S HA 0.541 5.011 4.470 -0.001 0.000 0.308 116 S C -1.190 173.277 174.600 -0.221 0.000 1.113 116 S CA -0.762 57.174 58.200 -0.440 0.000 1.049 116 S CB 1.714 64.514 63.200 -0.666 0.000 1.001 116 S HN 0.577 nan 8.310 nan 0.000 0.480 117 E N 1.567 121.598 120.200 -0.281 0.000 2.158 117 E HA 0.287 4.636 4.350 -0.001 0.000 0.271 117 E C -1.023 175.452 176.600 -0.208 0.000 0.911 117 E CA -0.655 55.672 56.400 -0.121 0.000 0.767 117 E CB 0.928 30.611 29.700 -0.028 0.000 1.120 117 E HN 0.699 nan 8.360 nan 0.000 0.405 118 D N 3.542 123.833 120.400 -0.181 0.000 2.692 118 D HA -0.240 4.400 4.640 -0.001 0.000 0.233 118 D C -0.228 175.909 176.300 -0.271 0.000 1.172 118 D CA 0.905 54.768 54.000 -0.228 0.000 0.636 118 D CB -1.079 39.549 40.800 -0.286 0.000 1.028 118 D HN 0.676 nan 8.370 nan 0.000 0.419 119 N N -1.729 116.846 118.700 -0.208 0.000 2.936 119 N HA -0.243 4.497 4.740 -0.001 0.000 0.236 119 N C -0.318 175.158 175.510 -0.058 0.000 0.930 119 N CA 1.227 54.189 53.050 -0.145 0.000 0.966 119 N CB -1.416 37.055 38.487 -0.027 0.000 1.090 119 N HN 0.667 nan 8.380 nan 0.000 0.592 120 H N -0.827 118.066 119.070 -0.295 0.000 2.458 120 H HA 0.347 4.903 4.556 -0.001 0.000 0.330 120 H C -0.231 174.830 175.328 -0.444 0.000 1.111 120 H CA -0.642 55.266 56.048 -0.233 0.000 1.245 120 H CB 0.593 30.262 29.762 -0.154 0.000 1.456 120 H HN -0.131 nan 8.280 nan 0.000 0.488 121 F N 2.839 122.738 119.950 -0.086 0.000 2.411 121 F HA 0.348 4.875 4.527 0.000 0.000 0.355 121 F C 0.699 176.311 175.800 -0.314 0.000 1.117 121 F CA -0.449 57.437 58.000 -0.191 0.000 1.139 121 F CB 0.669 39.596 39.000 -0.121 0.000 1.120 121 F HN 0.307 nan 8.300 nan 0.000 0.493 122 R N 1.342 121.548 120.500 -0.490 0.000 2.892 122 R HA 0.811 5.151 4.340 -0.001 0.000 0.265 122 R C -0.886 175.058 176.300 -0.593 0.000 1.025 122 R CA -1.184 54.499 56.100 -0.694 0.000 0.982 122 R CB 2.308 31.865 30.300 -1.238 0.000 1.185 122 R HN 0.597 nan 8.270 nan 0.000 0.484 123 S N -0.645 114.868 115.700 -0.311 0.000 2.596 123 S HA 0.847 5.317 4.470 -0.001 0.000 0.270 123 S C -1.991 172.723 174.600 0.190 0.000 1.155 123 S CA -0.343 57.882 58.200 0.042 0.000 0.827 123 S CB 2.021 65.247 63.200 0.043 0.000 1.130 123 S HN 0.786 nan 8.310 nan 0.000 0.467 124 A N 1.568 124.556 122.820 0.281 0.000 2.590 124 A HA 0.615 4.934 4.320 -0.001 0.000 0.296 124 A C -0.921 176.754 177.584 0.152 0.000 1.050 124 A CA -0.652 51.524 52.037 0.232 0.000 0.697 124 A CB 1.067 20.271 19.000 0.340 0.000 1.277 124 A HN 0.646 nan 8.150 nan 0.000 0.411 125 T N 2.287 116.894 114.554 0.089 0.000 2.771 125 T HA 0.551 4.900 4.350 -0.001 0.000 0.291 125 T C -0.399 174.303 174.700 0.004 0.000 0.954 125 T CA 0.058 62.173 62.100 0.025 0.000 1.045 125 T CB 0.158 69.030 68.868 0.006 0.000 0.917 125 T HN 0.397 nan 8.240 nan 0.000 0.484 126 L N 2.727 123.912 121.223 -0.064 0.000 2.331 126 L HA 0.627 4.966 4.340 -0.001 0.000 0.275 126 L C 0.285 177.038 176.870 -0.196 0.000 1.022 126 L CA -0.158 54.616 54.840 -0.111 0.000 0.812 126 L CB 2.015 44.008 42.059 -0.110 0.000 1.257 126 L HN 0.566 nan 8.230 nan 0.000 0.435 127 S N 0.516 116.106 115.700 -0.184 0.000 2.614 127 S HA 0.790 5.259 4.470 -0.001 0.000 0.288 127 S C -0.837 173.655 174.600 -0.180 0.000 1.137 127 S CA -0.729 57.375 58.200 -0.161 0.000 0.992 127 S CB 1.715 64.853 63.200 -0.103 0.000 1.026 127 S HN 0.691 nan 8.310 nan 0.000 0.486 128 S N 1.202 116.830 115.700 -0.120 0.000 2.627 128 S HA 0.920 5.390 4.470 -0.001 0.000 0.283 128 S C -0.829 173.754 174.600 -0.028 0.000 1.127 128 S CA -0.825 57.294 58.200 -0.134 0.000 0.863 128 S CB 1.854 64.954 63.200 -0.167 0.000 1.121 128 S HN 0.741 nan 8.310 nan 0.000 0.479 129 T N -0.690 113.816 114.554 -0.080 0.000 2.971 129 T HA 0.662 5.012 4.350 -0.001 0.000 0.304 129 T C -1.144 173.543 174.700 -0.023 0.000 1.038 129 T CA -0.540 61.574 62.100 0.023 0.000 1.007 129 T CB 0.458 69.340 68.868 0.024 0.000 1.055 129 T HN 0.465 nan 8.240 nan 0.000 0.451 130 F N 2.579 122.551 119.950 0.037 0.000 2.396 130 F HA 0.581 5.108 4.527 -0.001 0.000 0.343 130 F C 1.078 177.031 175.800 0.256 0.000 1.104 130 F CA -0.023 58.034 58.000 0.095 0.000 1.161 130 F CB 1.571 40.483 39.000 -0.146 0.000 1.146 130 F HN 0.850 nan 8.300 nan 0.000 0.522 131 S N 3.973 120.007 115.700 0.558 0.000 2.619 131 S HA 0.455 4.925 4.470 -0.001 0.000 0.280 131 S C -0.873 173.990 174.600 0.439 0.000 1.150 131 S CA -0.830 57.667 58.200 0.494 0.000 0.978 131 S CB 0.647 63.977 63.200 0.216 0.000 1.041 131 S HN 0.437 nan 8.310 nan 0.000 0.485 132 F N 3.028 123.020 119.950 0.069 0.000 2.629 132 F HA 0.402 4.929 4.527 -0.001 0.000 0.377 132 F C 1.150 176.781 175.800 -0.281 0.000 1.101 132 F CA 0.818 58.492 58.000 -0.544 0.000 1.301 132 F CB 0.770 39.426 39.000 -0.574 0.000 1.062 132 F HN 0.908 nan 8.300 nan 0.000 0.583 133 A N 3.770 126.063 122.820 -0.879 0.000 2.469 133 A HA 0.617 4.937 4.320 -0.001 0.000 0.245 133 A C 0.633 177.897 177.584 -0.532 0.000 1.221 133 A CA 0.427 52.152 52.037 -0.519 0.000 0.946 133 A CB -0.699 18.038 19.000 -0.438 0.000 1.049 133 A HN 1.657 nan 8.150 nan 0.000 0.529 134 G N -0.901 107.339 108.800 -0.934 0.000 2.497 134 G HA2 0.179 4.139 3.960 -0.001 0.000 0.686 134 G HA3 0.179 4.139 3.960 -0.001 0.000 0.686 134 G C -1.056 173.608 174.900 -0.394 0.000 1.288 134 G CA -0.859 44.032 45.100 -0.349 0.000 0.899 134 G HN 0.371 nan 8.290 nan 0.000 0.608 135 L N 0.851 122.060 121.223 -0.024 0.000 2.350 135 L HA 0.772 5.111 4.340 -0.001 0.000 0.275 135 L C 0.612 177.485 176.870 0.005 0.000 1.099 135 L CA 0.118 54.969 54.840 0.018 0.000 0.808 135 L CB 1.305 43.425 42.059 0.101 0.000 1.149 135 L HN 0.901 nan 8.230 nan 0.000 0.442 136 E N 0.601 120.829 120.200 0.047 0.000 2.343 136 E HA 0.365 4.714 4.350 -0.001 0.000 0.278 136 E C -1.391 175.290 176.600 0.134 0.000 0.910 136 E CA -0.469 55.994 56.400 0.105 0.000 0.757 136 E CB 1.972 31.782 29.700 0.184 0.000 1.218 136 E HN 0.530 nan 8.360 nan 0.000 0.435 137 T N 4.002 118.616 114.554 0.100 0.000 2.749 137 T HA 0.406 4.755 4.350 -0.001 0.000 0.287 137 T C -0.268 174.468 174.700 0.060 0.000 0.970 137 T CA -0.411 61.737 62.100 0.079 0.000 0.980 137 T CB 0.202 69.102 68.868 0.053 0.000 0.924 137 T HN 0.278 nan 8.240 nan 0.000 0.456 138 L N 3.825 125.075 121.223 0.046 0.000 2.325 138 L HA 0.491 4.831 4.340 -0.001 0.000 0.279 138 L C 0.732 177.597 176.870 -0.009 0.000 1.054 138 L CA -0.732 54.098 54.840 -0.018 0.000 0.804 138 L CB 1.165 43.178 42.059 -0.077 0.000 1.200 138 L HN 0.588 nan 8.230 nan 0.000 0.436 139 N N 3.577 122.263 118.700 -0.023 0.000 2.546 139 N HA 0.459 5.198 4.740 -0.001 0.000 0.238 139 N C -1.240 174.266 175.510 -0.006 0.000 0.984 139 N CA -0.431 52.614 53.050 -0.007 0.000 0.935 139 N CB 0.656 39.139 38.487 -0.006 0.000 1.122 139 N HN 0.463 nan 8.380 nan 0.000 0.510 140 I N 2.850 123.425 120.570 0.007 0.000 2.382 140 I HA 0.338 4.508 4.170 -0.001 0.000 0.286 140 I C 0.543 176.679 176.117 0.032 0.000 1.002 140 I CA -0.634 60.680 61.300 0.023 0.000 1.135 140 I CB 1.735 39.745 38.000 0.017 0.000 1.288 140 I HN 0.621 nan 8.210 nan 0.000 0.448 141 A N 4.718 127.569 122.820 0.052 0.000 2.846 141 A HA -0.065 4.255 4.320 -0.001 0.000 0.287 141 A C 1.346 178.945 177.584 0.026 0.000 1.469 141 A CA 0.773 52.836 52.037 0.043 0.000 0.757 141 A CB -1.935 17.079 19.000 0.024 0.000 1.033 141 A HN 1.905 nan 8.150 nan 0.000 0.516 142 G N -1.974 106.840 108.800 0.023 0.000 2.187 142 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.261 142 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.261 142 G C 0.069 174.977 174.900 0.013 0.000 1.000 142 G CA 1.242 46.350 45.100 0.014 0.000 0.718 142 G HN 1.470 nan 8.290 nan 0.000 0.519 143 R N 0.086 120.596 120.500 0.016 0.000 2.476 143 R HA 0.371 4.711 4.340 -0.001 0.000 0.305 143 R C -0.352 175.959 176.300 0.019 0.000 0.965 143 R CA -0.957 55.153 56.100 0.017 0.000 0.867 143 R CB 0.873 31.183 30.300 0.018 0.000 1.176 143 R HN 0.141 nan 8.270 nan 0.000 0.447 144 N N 1.264 119.976 118.700 0.020 0.000 2.508 144 N HA 0.177 4.916 4.740 -0.001 0.000 0.264 144 N C -0.965 174.565 175.510 0.033 0.000 1.216 144 N CA 0.023 53.088 53.050 0.024 0.000 0.943 144 N CB 1.765 40.266 38.487 0.024 0.000 1.113 144 N HN 0.231 nan 8.380 nan 0.000 0.447 145 V N 3.170 123.109 119.914 0.042 0.000 2.610 145 V HA 0.255 4.375 4.120 -0.001 0.000 0.298 145 V C -1.176 174.964 176.094 0.078 0.000 1.067 145 V CA -0.958 61.377 62.300 0.058 0.000 0.894 145 V CB 1.647 33.507 31.823 0.062 0.000 1.015 145 V HN 0.480 nan 8.190 nan 0.000 0.432 146 L N 8.171 129.441 121.223 0.079 0.000 2.361 146 L HA 0.631 4.970 4.340 -0.001 0.000 0.278 146 L C -0.198 176.745 176.870 0.121 0.000 1.113 146 L CA 0.723 55.618 54.840 0.092 0.000 0.849 146 L CB 0.160 42.264 42.059 0.075 0.000 1.155 146 L HN 0.855 nan 8.230 nan 0.000 0.452 147 C N 3.508 122.899 119.300 0.152 0.000 2.614 147 C HA 0.501 4.961 4.460 -0.001 0.000 0.320 147 C C -0.189 174.870 174.990 0.115 0.000 1.200 147 C CA -1.059 58.072 59.018 0.188 0.000 1.700 147 C CB 1.788 29.724 27.740 0.327 0.000 2.275 147 C HN 0.745 nan 8.230 nan 0.000 0.492 148 N N 1.502 120.263 118.700 0.101 0.000 2.437 148 N HA 0.259 4.998 4.740 -0.001 0.000 0.243 148 N C -0.560 174.735 175.510 -0.358 0.000 1.041 148 N CA -0.090 52.922 53.050 -0.062 0.000 0.940 148 N CB 1.162 39.758 38.487 0.182 0.000 1.133 148 N HN 0.445 nan 8.380 nan 0.000 0.506 149 V N 2.807 122.309 119.914 -0.688 0.000 2.446 149 V HA 0.080 4.200 4.120 -0.001 0.000 0.276 149 V C -0.048 175.529 176.094 -0.861 0.000 1.030 149 V CA -0.298 61.518 62.300 -0.806 0.000 1.033 149 V CB -0.385 30.959 31.823 -0.799 0.000 0.993 149 V HN 0.492 nan 8.190 nan 0.000 0.477 150 W N 3.617 124.731 121.300 -0.310 0.000 2.417 150 W HA 0.485 5.144 4.660 -0.001 0.000 0.315 150 W C 0.220 176.724 176.519 -0.025 0.000 1.045 150 W CA -0.641 56.692 57.345 -0.020 0.000 1.221 150 W CB 1.274 30.925 29.460 0.319 0.000 1.309 150 W HN 0.426 nan 8.180 nan 0.000 0.453 151 Q N 2.907 122.822 119.800 0.193 0.000 2.243 151 Q HA 0.194 4.534 4.340 -0.001 0.000 0.252 151 Q C -0.639 175.323 176.000 -0.064 0.000 0.909 151 Q CA -0.387 55.416 55.803 -0.001 0.000 0.922 151 Q CB 2.260 30.967 28.738 -0.052 0.000 1.215 151 Q HN 0.544 nan 8.270 nan 0.000 0.427 152 E N 2.588 122.638 120.200 -0.249 0.000 2.182 152 E HA 0.141 4.490 4.350 -0.001 0.000 0.258 152 E C -0.930 175.452 176.600 -0.363 0.000 0.879 152 E CA -0.397 55.692 56.400 -0.519 0.000 0.754 152 E CB 0.937 30.188 29.700 -0.749 0.000 1.162 152 E HN 0.331 nan 8.360 nan 0.000 0.419 153 E N 3.284 123.297 120.200 -0.312 0.000 2.105 153 E HA 0.205 4.554 4.350 -0.001 0.000 0.285 153 E C -0.596 175.756 176.600 -0.413 0.000 1.055 153 E CA -0.326 55.892 56.400 -0.304 0.000 0.843 153 E CB 1.535 31.125 29.700 -0.183 0.000 1.067 153 E HN 0.258 nan 8.360 nan 0.000 0.398 154 V N 2.999 122.498 119.914 -0.691 0.000 2.513 154 V HA 0.510 4.630 4.120 -0.001 0.000 0.299 154 V C 0.362 175.968 176.094 -0.814 0.000 1.035 154 V CA -0.737 61.038 62.300 -0.875 0.000 0.889 154 V CB 1.774 32.712 31.823 -1.474 0.000 0.988 154 V HN 0.750 nan 8.190 nan 0.000 0.440 155 T N 0.539 114.808 114.554 -0.474 0.000 2.909 155 T HA 0.849 5.199 4.350 -0.001 0.000 0.299 155 T C -0.376 174.256 174.700 -0.114 0.000 1.073 155 T CA -0.390 61.566 62.100 -0.240 0.000 0.999 155 T CB 2.020 70.805 68.868 -0.137 0.000 1.098 155 T HN 0.924 nan 8.240 nan 0.000 0.477 156 S N 0.882 116.593 115.700 0.018 0.000 2.851 156 S HA 0.919 5.389 4.470 -0.001 0.000 0.313 156 S C -0.624 174.020 174.600 0.072 0.000 1.163 156 S CA -0.773 57.470 58.200 0.072 0.000 0.850 156 S CB 1.685 64.993 63.200 0.179 0.000 1.245 156 S HN 1.188 nan 8.310 nan 0.000 0.558 157 T N -0.357 114.244 114.554 0.078 0.000 2.868 157 T HA 0.592 4.941 4.350 -0.001 0.000 0.306 157 T C -1.554 173.189 174.700 0.071 0.000 1.224 157 T CA -0.558 61.580 62.100 0.063 0.000 1.012 157 T CB 0.838 69.730 68.868 0.039 0.000 1.221 157 T HN 0.873 nan 8.240 nan 0.000 0.499 158 R N 1.411 121.947 120.500 0.059 0.000 3.079 158 R HA -0.086 4.254 4.340 -0.001 0.000 0.254 158 R C -2.277 174.064 176.300 0.069 0.000 0.900 158 R CA 0.316 56.448 56.100 0.053 0.000 0.641 158 R CB -1.567 28.758 30.300 0.041 0.000 1.307 158 R HN 0.575 nan 8.270 nan 0.000 0.477 159 P HA 0.205 nan 4.420 nan 0.000 0.284 159 P C -0.450 176.901 177.300 0.084 0.000 1.258 159 P CA -0.469 62.673 63.100 0.070 0.000 0.824 159 P CB 0.813 32.553 31.700 0.067 0.000 1.038 160 E N 1.662 121.903 120.200 0.068 0.000 2.384 160 E HA 0.246 4.596 4.350 -0.001 0.000 0.266 160 E C 0.254 176.909 176.600 0.091 0.000 1.012 160 E CA 0.348 56.791 56.400 0.070 0.000 0.901 160 E CB 0.237 29.965 29.700 0.048 0.000 0.967 160 E HN 0.369 nan 8.360 nan 0.000 0.435 161 K N 1.408 121.879 120.400 0.118 0.000 2.610 161 K HA 0.298 4.617 4.320 -0.001 0.000 0.267 161 K C -1.564 175.167 176.600 0.218 0.000 0.943 161 K CA -1.059 55.328 56.287 0.165 0.000 0.862 161 K CB 1.177 33.791 32.500 0.190 0.000 1.376 161 K HN 0.555 nan 8.250 nan 0.000 0.412 162 Q N 1.549 121.478 119.800 0.215 0.000 2.456 162 Q HA 0.803 5.142 4.340 -0.001 0.000 0.283 162 Q C -1.472 174.695 176.000 0.279 0.000 1.084 162 Q CA -0.914 54.963 55.803 0.123 0.000 0.801 162 Q CB 1.990 30.710 28.738 -0.030 0.000 1.434 162 Q HN 0.816 nan 8.270 nan 0.000 0.419 163 W N -0.148 121.125 121.300 -0.046 0.000 2.959 163 W HA 0.472 5.131 4.660 -0.001 0.000 0.358 163 W C -2.063 174.418 176.519 -0.064 0.000 1.228 163 W CA -0.876 56.437 57.345 -0.053 0.000 1.183 163 W CB 1.190 30.613 29.460 -0.061 0.000 1.467 163 W HN 0.871 nan 8.180 nan 0.000 0.578 164 Q N 2.290 122.142 119.800 0.087 0.000 2.333 164 Q HA 0.427 4.767 4.340 -0.001 0.000 0.267 164 Q C -1.369 174.649 176.000 0.031 0.000 1.012 164 Q CA -0.681 55.089 55.803 -0.054 0.000 0.824 164 Q CB 1.479 30.191 28.738 -0.044 0.000 1.290 164 Q HN 0.503 nan 8.270 nan 0.000 0.449 165 N N 2.048 120.694 118.700 -0.089 0.000 2.399 165 N HA 0.437 5.176 4.740 -0.001 0.000 0.295 165 N C -1.442 173.889 175.510 -0.299 0.000 1.048 165 N CA -0.185 52.779 53.050 -0.144 0.000 0.886 165 N CB 2.154 40.608 38.487 -0.054 0.000 1.185 165 N HN 0.495 nan 8.380 nan 0.000 0.487 166 T N 2.110 116.398 114.554 -0.445 0.000 2.809 166 T HA 0.540 4.890 4.350 -0.001 0.000 0.284 166 T C -0.680 173.666 174.700 -0.589 0.000 0.992 166 T CA -0.344 61.471 62.100 -0.474 0.000 0.957 166 T CB 0.159 68.749 68.868 -0.464 0.000 0.942 166 T HN 0.168 nan 8.240 nan 0.000 0.439 167 F N 1.472 121.384 119.950 -0.063 0.000 2.507 167 F HA 0.477 5.003 4.527 -0.001 0.000 0.325 167 F C -0.285 175.569 175.800 0.090 0.000 1.116 167 F CA -1.218 56.905 58.000 0.204 0.000 0.930 167 F CB 1.621 40.816 39.000 0.325 0.000 1.146 167 F HN 0.472 nan 8.300 nan 0.000 0.447 168 W N 4.424 125.923 121.300 0.331 0.000 2.283 168 W HA 0.537 5.196 4.660 -0.001 0.000 0.317 168 W C -1.168 175.486 176.519 0.224 0.000 1.042 168 W CA -0.797 56.678 57.345 0.217 0.000 1.348 168 W CB 1.590 31.135 29.460 0.140 0.000 1.216 168 W HN 0.067 nan 8.180 nan 0.000 0.404 169 V N 3.436 123.584 119.914 0.390 0.000 2.407 169 V HA 0.003 4.123 4.120 -0.001 0.000 0.278 169 V C 0.548 176.781 176.094 0.231 0.000 1.037 169 V CA -0.506 61.969 62.300 0.292 0.000 0.900 169 V CB 1.379 33.392 31.823 0.318 0.000 0.983 169 V HN 0.349 nan 8.190 nan 0.000 0.459 170 D N 3.447 123.950 120.400 0.172 0.000 2.434 170 D HA -0.005 4.635 4.640 -0.001 0.000 0.252 170 D C 1.234 177.609 176.300 0.125 0.000 1.185 170 D CA 0.329 54.410 54.000 0.135 0.000 0.886 170 D CB 1.341 42.198 40.800 0.095 0.000 1.148 170 D HN 0.565 nan 8.370 nan 0.000 0.483 171 S N 3.013 118.787 115.700 0.124 0.000 2.402 171 S HA -0.187 4.283 4.470 -0.001 0.000 0.233 171 S C 1.574 176.226 174.600 0.085 0.000 1.030 171 S CA 1.401 59.670 58.200 0.115 0.000 1.003 171 S CB 0.162 63.424 63.200 0.103 0.000 0.813 171 S HN 0.688 nan 8.310 nan 0.000 0.477 172 A N 0.608 123.469 122.820 0.068 0.000 1.963 172 A HA 0.139 4.458 4.320 -0.001 0.000 0.207 172 A C 2.188 179.796 177.584 0.040 0.000 1.243 172 A CA 0.928 52.994 52.037 0.049 0.000 0.728 172 A CB -0.669 18.355 19.000 0.040 0.000 0.895 172 A HN 0.448 nan 8.150 nan 0.000 0.467 173 T N -1.025 113.554 114.554 0.042 0.000 2.942 173 T HA 0.313 4.662 4.350 -0.001 0.000 0.265 173 T C 1.560 176.272 174.700 0.021 0.000 1.062 173 T CA 1.231 63.347 62.100 0.028 0.000 1.139 173 T CB -0.186 68.698 68.868 0.027 0.000 0.883 173 T HN 1.495 nan 8.240 nan 0.000 0.468 174 G N 1.514 110.337 108.800 0.039 0.000 2.159 174 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.256 174 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.256 174 G C -0.046 174.856 174.900 0.004 0.000 0.977 174 G CA 0.272 45.388 45.100 0.027 0.000 0.652 174 G HN 0.742 nan 8.290 nan 0.000 0.531 175 Q N 0.505 120.311 119.800 0.010 0.000 2.257 175 Q HA 0.599 4.939 4.340 -0.001 0.000 0.255 175 Q C 0.274 176.282 176.000 0.014 0.000 0.920 175 Q CA -0.773 55.014 55.803 -0.026 0.000 0.927 175 Q CB 1.540 30.258 28.738 -0.033 0.000 1.229 175 Q HN 0.213 nan 8.270 nan 0.000 0.433 176 V N 5.058 124.952 119.914 -0.035 0.000 2.637 176 V HA 0.093 4.212 4.120 -0.001 0.000 0.296 176 V C 0.892 177.033 176.094 0.078 0.000 1.046 176 V CA 0.018 62.366 62.300 0.080 0.000 1.066 176 V CB 0.987 32.860 31.823 0.084 0.000 0.968 176 V HN 0.864 nan 8.190 nan 0.000 0.483 177 R N 2.459 123.118 120.500 0.266 0.000 2.446 177 R HA 0.306 4.645 4.340 -0.001 0.000 0.254 177 R C 0.214 176.739 176.300 0.374 0.000 0.918 177 R CA 0.083 56.366 56.100 0.305 0.000 1.069 177 R CB 0.669 31.080 30.300 0.184 0.000 1.194 177 R HN 0.804 nan 8.270 nan 0.000 0.534 178 Q N 0.428 120.473 119.800 0.408 0.000 2.378 178 Q HA 0.272 4.611 4.340 -0.001 0.000 0.262 178 Q C -1.654 174.662 176.000 0.527 0.000 0.978 178 Q CA -0.284 55.648 55.803 0.215 0.000 0.918 178 Q CB 2.077 30.587 28.738 -0.380 0.000 1.415 178 Q HN 0.125 nan 8.270 nan 0.000 0.409 179 S N 2.826 118.772 115.700 0.410 0.000 2.564 179 S HA 0.787 5.256 4.470 -0.001 0.000 0.274 179 S C -1.233 173.473 174.600 0.177 0.000 1.124 179 S CA -0.956 57.501 58.200 0.428 0.000 0.869 179 S CB 2.289 65.859 63.200 0.617 0.000 1.105 179 S HN 0.670 nan 8.310 nan 0.000 0.472 180 R N 1.533 122.027 120.500 -0.010 0.000 2.502 180 R HA 0.478 4.818 4.340 -0.001 0.000 0.298 180 R C -0.991 175.209 176.300 -0.166 0.000 1.018 180 R CA -0.212 55.874 56.100 -0.024 0.000 0.899 180 R CB 1.115 31.471 30.300 0.093 0.000 1.181 180 R HN 0.986 nan 8.270 nan 0.000 0.444 184 G N 0.206 108.508 108.800 -0.829 0.000 3.075 184 G HA2 0.631 4.591 3.960 -0.001 0.000 0.253 184 G HA3 0.631 4.591 3.960 -0.001 0.000 0.253 184 G C -0.684 173.401 174.900 -1.358 0.000 1.353 184 G CA -0.217 43.873 45.100 -1.684 0.000 1.051 184 G HN 0.289 nan 8.290 nan 0.000 0.553 185 A N -0.711 121.199 122.820 -1.518 0.000 2.476 185 A HA 0.496 4.815 4.320 -0.001 0.000 0.275 185 A C 1.592 178.592 177.584 -0.974 0.000 1.133 185 A CA 1.019 52.535 52.037 -0.869 0.000 0.797 185 A CB -0.859 18.038 19.000 -0.172 0.000 1.081 185 A HN 2.479 nan 8.150 nan 0.000 0.510 186 G N 1.237 108.823 108.800 -2.024 0.000 2.219 186 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.271 186 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.271 186 G C 0.453 174.934 174.900 -0.698 0.000 0.991 186 G CA 1.236 45.563 45.100 -1.287 0.000 0.685 186 G HN 2.271 nan 8.290 nan 0.000 0.531 187 V N -3.326 116.183 119.914 -0.674 0.000 2.823 187 V HA 0.813 4.932 4.120 -0.001 0.000 0.312 187 V C 0.674 176.550 176.094 -0.364 0.000 1.072 187 V CA -1.003 61.067 62.300 -0.382 0.000 0.937 187 V CB 1.884 33.592 31.823 -0.191 0.000 1.013 187 V HN 1.131 nan 8.190 nan 0.000 0.430 188 I N 1.851 122.284 120.570 -0.228 0.000 7.021 188 I HA -0.090 4.079 4.170 -0.001 0.000 0.126 188 I C -2.367 173.639 176.117 -0.185 0.000 1.833 188 I CA -0.099 61.096 61.300 -0.175 0.000 2.038 188 I CB -0.906 37.001 38.000 -0.156 0.000 3.582 188 I HN 0.663 nan 8.210 nan 0.000 0.169 189 P HA 0.283 nan 4.420 nan 0.000 0.271 189 P C -0.503 176.744 177.300 -0.089 0.000 1.216 189 P CA 0.048 63.077 63.100 -0.118 0.000 0.771 189 P CB 1.519 33.166 31.700 -0.089 0.000 0.864 190 V N 3.875 123.746 119.914 -0.071 0.000 2.443 190 V HA 0.292 4.412 4.120 -0.001 0.000 0.293 190 V C 0.404 176.470 176.094 -0.046 0.000 1.021 190 V CA -0.437 61.829 62.300 -0.057 0.000 0.848 190 V CB 1.495 33.294 31.823 -0.040 0.000 0.998 190 V HN 0.531 nan 8.190 nan 0.000 0.424 194 F N 2.856 122.741 119.950 -0.109 0.000 2.404 194 F HA 0.571 5.098 4.527 -0.001 0.000 0.358 194 F C 0.168 175.932 175.800 -0.060 0.000 1.120 194 F CA -1.041 56.898 58.000 -0.101 0.000 1.144 194 F CB 0.594 39.580 39.000 -0.024 0.000 1.133 194 F HN 0.286 nan 8.300 nan 0.000 0.495 195 L N 5.351 126.595 121.223 0.036 0.000 2.275 195 L HA 0.332 4.672 4.340 -0.001 0.000 0.288 195 L C 0.318 177.237 176.870 0.082 0.000 1.046 195 L CA -0.489 54.355 54.840 0.007 0.000 0.805 195 L CB 0.459 42.445 42.059 -0.121 0.000 1.193 195 L HN 0.395 nan 8.230 nan 0.000 0.426 196 K N 4.170 124.612 120.400 0.069 0.000 2.230 196 K HA 0.296 4.615 4.320 -0.001 0.000 0.253 196 K C -2.252 174.367 176.600 0.032 0.000 1.008 196 K CA -1.365 54.962 56.287 0.066 0.000 0.910 196 K CB 0.125 32.654 32.500 0.048 0.000 0.994 196 K HN 0.332 nan 8.250 nan 0.000 0.495 197 P HA 0.355 nan 4.420 nan 0.000 0.293 197 P C -1.236 176.046 177.300 -0.029 0.000 1.313 197 P CA -0.223 62.864 63.100 -0.022 0.000 0.787 197 P CB 1.165 32.861 31.700 -0.006 0.000 0.910 198 A N 0.000 122.790 122.820 -0.049 0.000 2.254 198 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 198 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 198 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 198 A HN 0.000 nan 8.150 nan 0.000 0.486