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 1x27_1_C DATA FIRST_RESID 63 DATA SEQUENCE MNLVIALHSY EPSHDGDLGF EKGEQLRILE QSGEWWKAQS LTTGQEGFIP DATA SEQUENCE FNFVAKANSL EPEPWFFKNL SRKDAERQLL APGNTHGSFL IRESESTAGS DATA SEQUENCE FSLSVRDFDQ NQGEVVKHYK IRNLDNGGFY ISPRITFPGL HELVRHYTNA DATA SEQUENCE SDGLCTRLSR PCQT 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 63 M HA 0.000 nan 4.480 nan 0.000 0.227 63 M C 0.000 176.215 176.300 -0.141 0.000 1.140 63 M CA 0.000 55.207 55.300 -0.155 0.000 0.988 63 M CB 0.000 32.438 32.600 -0.271 0.000 1.302 64 N N 2.779 121.418 118.700 -0.101 0.000 2.564 64 N HA 0.512 5.252 4.740 -0.000 0.000 0.202 64 N C -1.065 174.411 175.510 -0.057 0.000 1.052 64 N CA 0.385 53.388 53.050 -0.079 0.000 0.872 64 N CB 0.768 39.215 38.487 -0.067 0.000 1.303 64 N HN 0.538 nan 8.380 nan 0.000 0.440 65 L N 1.034 122.226 121.223 -0.052 0.000 2.431 65 L HA 0.619 4.959 4.340 -0.000 0.000 0.266 65 L C -1.250 175.605 176.870 -0.024 0.000 0.978 65 L CA -0.945 53.876 54.840 -0.033 0.000 0.822 65 L CB 1.909 43.949 42.059 -0.032 0.000 1.310 65 L HN 0.002 nan 8.230 nan 0.000 0.409 66 V N 1.238 121.147 119.914 -0.007 0.000 3.102 66 V HA 0.699 4.819 4.120 -0.000 0.000 0.312 66 V C -0.689 175.392 176.094 -0.021 0.000 1.135 66 V CA -0.787 61.515 62.300 0.002 0.000 1.022 66 V CB 2.165 34.021 31.823 0.056 0.000 1.056 66 V HN 0.605 nan 8.190 nan 0.000 0.436 67 I N 1.793 122.353 120.570 -0.016 0.000 2.418 67 I HA 0.689 4.859 4.170 -0.000 0.000 0.287 67 I C 0.612 176.711 176.117 -0.030 0.000 1.008 67 I CA -0.914 60.375 61.300 -0.018 0.000 1.104 67 I CB 1.790 39.792 38.000 0.003 0.000 1.264 67 I HN 0.930 nan 8.210 nan 0.000 0.438 68 A N 6.727 129.529 122.820 -0.030 0.000 2.522 68 A HA 0.253 4.573 4.320 -0.000 0.000 0.256 68 A C 0.961 178.574 177.584 0.047 0.000 1.086 68 A CA 0.056 52.119 52.037 0.045 0.000 0.763 68 A CB 0.031 19.178 19.000 0.245 0.000 1.024 68 A HN 0.888 nan 8.150 nan 0.000 0.502 69 L N 1.710 122.905 121.223 -0.048 0.000 2.395 69 L HA 0.081 4.421 4.340 -0.000 0.000 0.218 69 L C 0.599 177.154 176.870 -0.525 0.000 1.130 69 L CA 0.764 55.416 54.840 -0.313 0.000 0.826 69 L CB -0.412 41.371 42.059 -0.460 0.000 0.941 69 L HN 0.874 nan 8.230 nan 0.000 0.451 70 H N -3.057 116.048 119.070 0.057 0.000 2.990 70 H HA 0.346 4.902 4.556 -0.000 0.000 0.343 70 H C -0.656 174.860 175.328 0.313 0.000 1.270 70 H CA -0.818 55.264 56.048 0.056 0.000 1.118 70 H CB 1.387 30.976 29.762 -0.288 0.000 1.861 70 H HN -0.251 nan 8.280 nan 0.000 0.544 71 S N 0.882 116.799 115.700 0.361 0.000 2.525 71 S HA 0.240 4.710 4.470 -0.000 0.000 0.278 71 S C -1.371 173.318 174.600 0.149 0.000 1.234 71 S CA -0.471 57.852 58.200 0.205 0.000 1.058 71 S CB 0.430 63.697 63.200 0.111 0.000 0.983 71 S HN 0.404 nan 8.310 nan 0.000 0.495 72 Y N 2.094 122.101 120.300 -0.489 0.000 2.391 72 Y HA 0.442 4.992 4.550 -0.000 0.000 0.341 72 Y C -0.433 175.168 175.900 -0.499 0.000 0.965 72 Y CA -0.997 56.734 58.100 -0.615 0.000 1.067 72 Y CB 1.154 38.920 38.460 -1.157 0.000 1.199 72 Y HN 0.699 nan 8.280 nan 0.000 0.450 73 E N 7.354 126.983 120.200 -0.952 0.000 2.175 73 E HA 0.438 4.788 4.350 -0.000 0.000 0.278 73 E C -2.705 173.284 176.600 -1.017 0.000 0.969 73 E CA -2.665 53.296 56.400 -0.733 0.000 0.796 73 E CB 1.284 30.736 29.700 -0.413 0.000 1.104 73 E HN 0.406 nan 8.360 nan 0.000 0.395 74 P HA -0.048 nan 4.420 nan 0.000 0.258 74 P C -0.531 176.551 177.300 -0.363 0.000 1.187 74 P CA 0.490 63.351 63.100 -0.399 0.000 0.767 74 P CB 0.641 32.237 31.700 -0.174 0.000 0.770 75 S N 1.100 116.568 115.700 -0.387 0.000 2.520 75 S HA 0.114 4.584 4.470 -0.000 0.000 0.219 75 S C 0.233 174.689 174.600 -0.241 0.000 1.028 75 S CA -0.020 57.973 58.200 -0.344 0.000 0.921 75 S CB -0.246 62.699 63.200 -0.425 0.000 0.844 75 S HN 0.521 nan 8.310 nan 0.000 0.495 76 H N 0.858 119.895 119.070 -0.055 0.000 2.690 76 H HA 0.490 5.046 4.556 -0.000 0.000 0.368 76 H C -1.457 173.820 175.328 -0.084 0.000 1.150 76 H CA -1.147 54.839 56.048 -0.102 0.000 1.174 76 H CB 1.063 30.691 29.762 -0.223 0.000 1.684 76 H HN -0.019 nan 8.280 nan 0.000 0.538 77 D N 1.173 121.608 120.400 0.058 0.000 2.349 77 D HA 0.172 4.812 4.640 -0.000 0.000 0.266 77 D C 1.037 177.358 176.300 0.034 0.000 1.293 77 D CA 1.608 55.624 54.000 0.025 0.000 0.926 77 D CB -0.142 40.662 40.800 0.007 0.000 1.090 77 D HN 0.878 nan 8.370 nan 0.000 0.502 78 G N 3.485 112.327 108.800 0.070 0.000 2.260 78 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.179 78 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.179 78 G C 0.074 175.104 174.900 0.218 0.000 1.002 78 G CA -0.366 44.823 45.100 0.148 0.000 0.677 78 G HN 0.541 nan 8.290 nan 0.000 0.486 79 D N 0.295 120.786 120.400 0.151 0.000 2.339 79 D HA 0.469 5.109 4.640 -0.000 0.000 0.245 79 D C 0.037 176.471 176.300 0.224 0.000 1.115 79 D CA 0.022 54.160 54.000 0.230 0.000 0.917 79 D CB 1.932 42.850 40.800 0.196 0.000 1.192 79 D HN 0.274 nan 8.370 nan 0.000 0.428 80 L N 1.726 123.151 121.223 0.337 0.000 2.294 80 L HA 0.477 4.817 4.340 -0.000 0.000 0.283 80 L C 0.275 177.390 176.870 0.409 0.000 1.015 80 L CA -0.345 54.678 54.840 0.305 0.000 0.831 80 L CB 1.133 43.368 42.059 0.293 0.000 1.217 80 L HN 0.307 nan 8.230 nan 0.000 0.420 81 G N 4.069 112.978 108.800 0.181 0.000 2.606 81 G HA2 0.487 4.447 3.960 -0.000 0.000 0.252 81 G HA3 0.487 4.447 3.960 -0.000 0.000 0.252 81 G C -1.021 173.995 174.900 0.192 0.000 1.206 81 G CA -0.088 45.016 45.100 0.006 0.000 0.861 81 G HN 0.840 nan 8.290 nan 0.000 0.561 82 F N -2.206 117.833 119.950 0.148 0.000 2.725 82 F HA 0.514 5.041 4.527 -0.000 0.000 0.311 82 F C -0.809 175.080 175.800 0.148 0.000 1.121 82 F CA -1.445 56.639 58.000 0.141 0.000 0.978 82 F CB 0.830 39.927 39.000 0.162 0.000 1.274 82 F HN 0.495 nan 8.300 nan 0.000 0.440 83 E N 1.328 121.712 120.200 0.308 0.000 2.248 83 E HA 0.309 4.659 4.350 -0.000 0.000 0.272 83 E C -0.980 175.791 176.600 0.286 0.000 1.008 83 E CA -1.400 55.130 56.400 0.217 0.000 0.856 83 E CB 1.788 31.567 29.700 0.132 0.000 1.120 83 E HN 0.661 nan 8.360 nan 0.000 0.397 84 K N 0.315 120.849 120.400 0.223 0.000 2.527 84 K HA -0.040 4.280 4.320 -0.000 0.000 0.278 84 K C 0.896 177.569 176.600 0.122 0.000 0.981 84 K CA 1.352 57.746 56.287 0.177 0.000 1.009 84 K CB -0.013 32.552 32.500 0.109 0.000 0.895 84 K HN 0.701 nan 8.250 nan 0.000 0.493 85 G N 2.097 110.949 108.800 0.087 0.000 2.347 85 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.247 85 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.247 85 G C 0.135 175.073 174.900 0.063 0.000 1.037 85 G CA 0.427 45.561 45.100 0.057 0.000 0.622 85 G HN 0.788 nan 8.290 nan 0.000 0.521 86 E N 0.744 121.004 120.200 0.100 0.000 2.459 86 E HA 0.316 4.666 4.350 -0.000 0.000 0.264 86 E C 0.327 176.949 176.600 0.037 0.000 1.055 86 E CA 0.207 56.660 56.400 0.088 0.000 0.957 86 E CB 0.208 30.000 29.700 0.154 0.000 0.952 86 E HN 0.433 nan 8.360 nan 0.000 0.448 87 Q N 2.950 122.764 119.800 0.025 0.000 2.290 87 Q HA 0.456 4.796 4.340 -0.000 0.000 0.259 87 Q C -1.298 174.694 176.000 -0.013 0.000 0.941 87 Q CA -0.377 55.426 55.803 0.001 0.000 0.912 87 Q CB 0.925 29.668 28.738 0.008 0.000 1.244 87 Q HN 0.448 nan 8.270 nan 0.000 0.441 88 L N 2.614 123.812 121.223 -0.041 0.000 2.341 88 L HA 0.650 4.990 4.340 -0.000 0.000 0.267 88 L C -0.528 176.328 176.870 -0.025 0.000 1.009 88 L CA -0.924 53.888 54.840 -0.046 0.000 0.819 88 L CB 2.200 44.187 42.059 -0.120 0.000 1.323 88 L HN 0.502 nan 8.230 nan 0.000 0.425 89 R N 2.326 122.816 120.500 -0.016 0.000 2.387 89 R HA 0.497 4.837 4.340 -0.000 0.000 0.314 89 R C -0.943 175.350 176.300 -0.013 0.000 0.958 89 R CA -0.824 55.266 56.100 -0.017 0.000 0.846 89 R CB 1.126 31.415 30.300 -0.020 0.000 1.147 89 R HN 0.417 nan 8.270 nan 0.000 0.447 90 I N 6.960 127.518 120.570 -0.021 0.000 2.396 90 I HA 0.002 4.172 4.170 -0.000 0.000 0.289 90 I C 1.217 177.293 176.117 -0.069 0.000 1.056 90 I CA 0.255 61.535 61.300 -0.033 0.000 1.365 90 I CB 0.978 38.917 38.000 -0.102 0.000 1.407 90 I HN 0.771 nan 8.210 nan 0.000 0.509 91 L N 4.904 126.091 121.223 -0.059 0.000 2.200 91 L HA 0.201 4.541 4.340 -0.000 0.000 0.200 91 L C 0.357 177.181 176.870 -0.077 0.000 1.072 91 L CA 0.641 55.441 54.840 -0.066 0.000 0.787 91 L CB 0.076 42.097 42.059 -0.064 0.000 0.957 91 L HN 0.571 nan 8.230 nan 0.000 0.459 92 E N -0.393 119.766 120.200 -0.069 0.000 2.304 92 E HA 0.280 4.630 4.350 -0.000 0.000 0.277 92 E C -1.317 175.241 176.600 -0.069 0.000 0.898 92 E CA -0.355 56.008 56.400 -0.061 0.000 0.764 92 E CB 2.113 31.823 29.700 0.016 0.000 1.216 92 E HN 0.063 nan 8.360 nan 0.000 0.419 93 Q N 1.091 120.759 119.800 -0.220 0.000 2.303 93 Q HA 0.336 4.676 4.340 -0.000 0.000 0.257 93 Q C -0.348 175.695 176.000 0.072 0.000 0.941 93 Q CA -0.289 55.289 55.803 -0.374 0.000 0.931 93 Q CB 1.647 29.906 28.738 -0.800 0.000 1.215 93 Q HN 0.260 nan 8.270 nan 0.000 0.437 94 S N 2.242 118.186 115.700 0.408 0.000 2.457 94 S HA 0.406 4.876 4.470 -0.000 0.000 0.237 94 S C 0.732 175.524 174.600 0.321 0.000 1.213 94 S CA 0.372 58.772 58.200 0.333 0.000 1.218 94 S CB -0.428 62.989 63.200 0.363 0.000 0.922 94 S HN 1.009 nan 8.310 nan 0.000 0.488 95 G N 2.457 111.436 108.800 0.299 0.000 4.026 95 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.309 95 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.309 95 G C 0.598 175.492 174.900 -0.010 0.000 1.411 95 G CA 0.650 45.833 45.100 0.138 0.000 1.037 95 G HN 0.567 nan 8.290 nan 0.000 0.687 96 E N -0.483 119.694 120.200 -0.038 0.000 2.431 96 E HA 0.214 4.564 4.350 -0.000 0.000 0.200 96 E C -0.047 176.351 176.600 -0.337 0.000 0.995 96 E CA -0.077 56.205 56.400 -0.196 0.000 0.915 96 E CB 0.488 30.080 29.700 -0.180 0.000 0.930 96 E HN 0.490 nan 8.360 nan 0.000 0.496 97 W N 0.921 122.285 121.300 0.108 0.000 2.336 97 W HA 0.276 4.936 4.660 -0.000 0.000 0.315 97 W C -0.799 176.028 176.519 0.514 0.000 1.016 97 W CA -0.982 56.483 57.345 0.201 0.000 1.318 97 W CB 0.803 30.321 29.460 0.098 0.000 1.247 97 W HN -0.045 nan 8.180 nan 0.000 0.414 98 W N 2.820 124.409 121.300 0.483 0.000 2.449 98 W HA 0.359 5.019 4.660 -0.000 0.000 0.331 98 W C 0.145 176.857 176.519 0.321 0.000 1.119 98 W CA -2.139 55.418 57.345 0.352 0.000 1.240 98 W CB 0.852 30.425 29.460 0.187 0.000 1.251 98 W HN 0.058 nan 8.180 nan 0.000 0.576 99 K N 2.182 122.764 120.400 0.302 0.000 2.285 99 K HA 0.577 4.897 4.320 -0.000 0.000 0.286 99 K C -0.569 176.007 176.600 -0.039 0.000 1.072 99 K CA 0.079 56.248 56.287 -0.196 0.000 0.913 99 K CB 0.287 32.595 32.500 -0.320 0.000 1.067 99 K HN 0.416 nan 8.250 nan 0.000 0.479 100 A N 3.868 126.671 122.820 -0.028 0.000 2.350 100 A HA 0.576 4.896 4.320 -0.000 0.000 0.318 100 A C -1.317 176.260 177.584 -0.012 0.000 1.132 100 A CA -0.729 51.316 52.037 0.013 0.000 0.811 100 A CB 1.222 20.255 19.000 0.056 0.000 1.313 100 A HN 0.740 nan 8.150 nan 0.000 0.454 101 Q N 0.731 120.528 119.800 -0.006 0.000 2.303 101 Q HA 0.462 4.802 4.340 -0.000 0.000 0.267 101 Q C -0.863 175.143 176.000 0.009 0.000 1.011 101 Q CA -0.300 55.502 55.803 -0.002 0.000 0.740 101 Q CB 1.472 30.202 28.738 -0.013 0.000 1.250 101 Q HN 0.787 nan 8.270 nan 0.000 0.458 102 S N 4.719 120.437 115.700 0.029 0.000 2.498 102 S HA 0.109 4.579 4.470 -0.000 0.000 0.281 102 S C 1.260 175.876 174.600 0.027 0.000 1.265 102 S CA -0.271 57.952 58.200 0.038 0.000 1.071 102 S CB 0.231 63.475 63.200 0.073 0.000 0.894 102 S HN 0.815 nan 8.310 nan 0.000 0.491 103 L N 4.442 125.677 121.223 0.020 0.000 2.131 103 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 103 L C 2.502 179.386 176.870 0.023 0.000 1.092 103 L CA 1.207 56.056 54.840 0.016 0.000 0.759 103 L CB -1.139 40.927 42.059 0.012 0.000 0.903 103 L HN 0.639 nan 8.230 nan 0.000 0.435 104 T N -0.915 113.659 114.554 0.034 0.000 2.612 104 T HA -0.174 4.175 4.350 -0.000 0.000 0.251 104 T C 1.957 176.678 174.700 0.036 0.000 1.090 104 T CA 2.052 64.174 62.100 0.037 0.000 1.198 104 T CB -0.547 68.352 68.868 0.051 0.000 0.878 104 T HN 0.506 nan 8.240 nan 0.000 0.401 105 T N -0.454 114.127 114.554 0.045 0.000 2.701 105 T HA 0.169 4.519 4.350 -0.000 0.000 0.263 105 T C 1.868 176.587 174.700 0.032 0.000 1.040 105 T CA 1.654 63.778 62.100 0.041 0.000 1.147 105 T CB -0.905 67.994 68.868 0.052 0.000 0.865 105 T HN 0.885 nan 8.240 nan 0.000 0.426 106 G N 0.810 109.630 108.800 0.033 0.000 2.134 106 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.209 106 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.209 106 G C -0.213 174.700 174.900 0.021 0.000 0.993 106 G CA 0.176 45.289 45.100 0.022 0.000 0.669 106 G HN 0.926 nan 8.290 nan 0.000 0.519 107 Q N 0.665 120.484 119.800 0.032 0.000 2.278 107 Q HA 0.428 4.768 4.340 -0.000 0.000 0.257 107 Q C 0.104 176.120 176.000 0.026 0.000 0.928 107 Q CA -0.406 55.415 55.803 0.030 0.000 0.932 107 Q CB 0.675 29.438 28.738 0.042 0.000 1.221 107 Q HN 0.572 nan 8.270 nan 0.000 0.434 108 E N 1.435 121.637 120.200 0.003 0.000 2.383 108 E HA 0.515 4.865 4.350 -0.000 0.000 0.264 108 E C -0.226 176.357 176.600 -0.029 0.000 1.050 108 E CA 0.026 56.409 56.400 -0.028 0.000 0.896 108 E CB 1.109 30.777 29.700 -0.053 0.000 0.982 108 E HN 0.800 nan 8.360 nan 0.000 0.424 109 G N 1.032 109.786 108.800 -0.078 0.000 2.451 109 G HA2 0.345 4.305 3.960 -0.000 0.000 0.292 109 G HA3 0.345 4.305 3.960 -0.000 0.000 0.292 109 G C -1.825 172.997 174.900 -0.129 0.000 1.427 109 G CA -0.937 44.132 45.100 -0.053 0.000 0.792 109 G HN 0.264 nan 8.290 nan 0.000 0.498 110 F N 0.802 120.873 119.950 0.203 0.000 2.408 110 F HA 0.702 5.229 4.527 -0.000 0.000 0.344 110 F C 0.980 177.058 175.800 0.463 0.000 1.112 110 F CA -0.598 57.578 58.000 0.293 0.000 1.096 110 F CB 1.603 40.703 39.000 0.166 0.000 1.129 110 F HN 0.517 nan 8.300 nan 0.000 0.486 111 I N 1.835 122.823 120.570 0.695 0.000 2.892 111 I HA 0.701 4.871 4.170 -0.000 0.000 0.306 111 I C -2.888 173.372 176.117 0.238 0.000 1.078 111 I CA -2.853 58.763 61.300 0.526 0.000 1.032 111 I CB 2.617 40.807 38.000 0.317 0.000 1.229 111 I HN 0.212 nan 8.210 nan 0.000 0.435 112 P HA 0.151 nan 4.420 nan 0.000 0.293 112 P C 0.316 177.340 177.300 -0.460 0.000 1.300 112 P CA -0.336 62.303 63.100 -0.768 0.000 0.792 112 P CB 0.911 31.926 31.700 -1.141 0.000 0.925 113 F N 4.618 124.104 119.950 -0.773 0.000 2.161 113 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 113 F C 1.445 176.966 175.800 -0.464 0.000 1.089 113 F CA 1.267 58.690 58.000 -0.961 0.000 1.282 113 F CB -1.653 36.307 39.000 -1.732 0.000 1.010 113 F HN 0.132 nan 8.300 nan 0.000 0.485 114 N N 0.160 118.022 118.700 -1.397 0.000 2.430 114 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 114 N C 1.156 176.488 175.510 -0.297 0.000 1.032 114 N CA 1.190 53.647 53.050 -0.988 0.000 0.893 114 N CB -0.536 37.548 38.487 -0.672 0.000 0.957 114 N HN 0.347 nan 8.380 nan 0.000 0.442 115 F N 0.675 120.407 119.950 -0.364 0.000 2.797 115 F HA 0.093 4.620 4.527 -0.000 0.000 0.302 115 F C 1.068 176.832 175.800 -0.060 0.000 1.130 115 F CA -0.296 57.664 58.000 -0.068 0.000 1.387 115 F CB 0.029 39.087 39.000 0.098 0.000 1.107 115 F HN -0.235 nan 8.300 nan 0.000 0.577 116 V N -2.933 116.964 119.914 -0.028 0.000 3.160 116 V HA 0.983 5.103 4.120 -0.000 0.000 0.310 116 V C -0.723 175.367 176.094 -0.007 0.000 1.181 116 V CA -1.366 60.915 62.300 -0.032 0.000 1.047 116 V CB 1.294 33.096 31.823 -0.035 0.000 1.068 116 V HN -0.104 nan 8.190 nan 0.000 0.441 117 A N 0.931 123.769 122.820 0.030 0.000 2.486 117 A HA 0.727 5.047 4.320 -0.000 0.000 0.300 117 A C -0.472 177.146 177.584 0.056 0.000 1.048 117 A CA -0.847 51.234 52.037 0.073 0.000 0.696 117 A CB 1.586 20.628 19.000 0.071 0.000 1.278 117 A HN 1.128 nan 8.150 nan 0.000 0.405 118 K N 1.210 121.624 120.400 0.024 0.000 2.511 118 K HA 0.226 4.546 4.320 -0.000 0.000 0.280 118 K C 0.899 177.416 176.600 -0.138 0.000 1.008 118 K CA 0.912 57.106 56.287 -0.155 0.000 1.050 118 K CB 0.455 32.621 32.500 -0.557 0.000 0.889 118 K HN 0.844 nan 8.250 nan 0.000 0.484 119 A N 4.222 126.983 122.820 -0.098 0.000 2.288 119 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 119 A C 0.023 177.582 177.584 -0.042 0.000 1.199 119 A CA -0.135 51.880 52.037 -0.038 0.000 0.891 119 A CB -0.075 18.915 19.000 -0.017 0.000 0.923 119 A HN 0.815 nan 8.150 nan 0.000 0.500 120 N N 0.681 119.323 118.700 -0.096 0.000 2.415 120 N HA 0.236 4.976 4.740 -0.000 0.000 0.248 120 N C 0.385 175.884 175.510 -0.017 0.000 1.271 120 N CA 0.359 53.369 53.050 -0.067 0.000 0.913 120 N CB 0.444 38.875 38.487 -0.094 0.000 1.129 120 N HN 0.192 nan 8.380 nan 0.000 0.444 121 S N 0.349 116.039 115.700 -0.016 0.000 2.569 121 S HA 0.040 4.510 4.470 -0.000 0.000 0.274 121 S C 1.297 175.857 174.600 -0.066 0.000 1.353 121 S CA -0.309 57.877 58.200 -0.024 0.000 1.023 121 S CB 0.152 63.335 63.200 -0.027 0.000 0.876 121 S HN 0.455 nan 8.310 nan 0.000 0.540 122 L N 2.876 123.980 121.223 -0.199 0.000 2.209 122 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 122 L C 2.470 179.114 176.870 -0.377 0.000 1.094 122 L CA 0.688 55.222 54.840 -0.511 0.000 0.790 122 L CB -0.507 40.854 42.059 -1.162 0.000 0.932 122 L HN 0.760 nan 8.230 nan 0.000 0.447 123 E N 0.850 120.986 120.200 -0.107 0.000 2.108 123 E HA -0.251 4.099 4.350 -0.000 0.000 0.203 123 E C -0.693 175.848 176.600 -0.098 0.000 1.022 123 E CA 1.650 58.069 56.400 0.031 0.000 0.823 123 E CB -1.176 28.544 29.700 0.035 0.000 0.744 123 E HN 0.521 nan 8.360 nan 0.000 0.456 124 P HA -0.047 nan 4.420 nan 0.000 0.229 124 P C -0.051 177.077 177.300 -0.287 0.000 1.160 124 P CA 0.597 63.596 63.100 -0.168 0.000 0.777 124 P CB 0.110 31.740 31.700 -0.118 0.000 0.814 125 E N 1.196 121.123 120.200 -0.455 0.000 2.529 125 E HA -0.032 4.318 4.350 -0.000 0.000 0.259 125 E C -1.462 174.630 176.600 -0.847 0.000 0.966 125 E CA -1.132 54.783 56.400 -0.809 0.000 0.937 125 E CB 0.043 28.788 29.700 -1.592 0.000 0.923 125 E HN 0.182 nan 8.360 nan 0.000 0.468 126 P HA -0.166 nan 4.420 nan 0.000 0.217 126 P C 1.006 178.042 177.300 -0.439 0.000 1.148 126 P CA 1.406 64.274 63.100 -0.387 0.000 0.828 126 P CB -0.002 31.618 31.700 -0.132 0.000 0.783 127 W N -3.766 117.364 121.300 -0.283 0.000 3.220 127 W HA 0.356 5.015 4.660 -0.000 0.000 0.328 127 W C -0.114 176.146 176.519 -0.431 0.000 1.205 127 W CA -0.581 56.539 57.345 -0.374 0.000 1.773 127 W CB -0.888 28.333 29.460 -0.399 0.000 1.086 127 W HN -0.168 nan 8.180 nan 0.000 0.622 128 F N 2.130 121.516 119.950 -0.940 0.000 2.396 128 F HA 0.420 4.947 4.527 -0.000 0.000 0.343 128 F C -1.087 174.086 175.800 -1.045 0.000 1.104 128 F CA -1.658 55.930 58.000 -0.687 0.000 1.161 128 F CB 0.564 39.104 39.000 -0.767 0.000 1.146 128 F HN -0.238 nan 8.300 nan 0.000 0.522 129 F N 6.357 125.881 119.950 -0.711 0.000 2.872 129 F HA 0.256 4.783 4.527 -0.000 0.000 0.363 129 F C 0.721 176.133 175.800 -0.647 0.000 1.357 129 F CA -0.949 56.743 58.000 -0.514 0.000 1.174 129 F CB 0.782 39.645 39.000 -0.229 0.000 1.860 129 F HN 0.495 nan 8.300 nan 0.000 0.615 130 K N 1.950 121.831 120.400 -0.866 0.000 1.990 130 K HA -0.203 4.117 4.320 -0.000 0.000 0.225 130 K C 0.232 176.761 176.600 -0.119 0.000 1.053 130 K CA 2.120 58.133 56.287 -0.457 0.000 0.982 130 K CB -0.167 32.253 32.500 -0.134 0.000 0.734 130 K HN 0.544 nan 8.250 nan 0.000 0.448 131 N N 0.795 119.463 118.700 -0.054 0.000 3.027 131 N HA 0.117 4.857 4.740 -0.000 0.000 0.309 131 N C -1.360 174.146 175.510 -0.007 0.000 1.222 131 N CA -0.314 52.730 53.050 -0.010 0.000 1.187 131 N CB 0.137 38.626 38.487 0.004 0.000 1.458 131 N HN 0.071 nan 8.380 nan 0.000 0.535 132 L N 1.024 122.244 121.223 -0.005 0.000 2.476 132 L HA 0.295 4.635 4.340 -0.000 0.000 0.269 132 L C 0.126 177.000 176.870 0.006 0.000 0.965 132 L CA -0.526 54.312 54.840 -0.003 0.000 0.845 132 L CB 1.673 43.736 42.059 0.007 0.000 1.259 132 L HN 0.216 nan 8.230 nan 0.000 0.403 133 S N 3.805 119.502 115.700 -0.004 0.000 2.634 133 S HA 0.329 4.799 4.470 -0.000 0.000 0.261 133 S C 1.222 175.828 174.600 0.010 0.000 1.271 133 S CA 0.146 58.345 58.200 -0.003 0.000 0.985 133 S CB 0.904 64.096 63.200 -0.015 0.000 0.968 133 S HN 0.793 nan 8.310 nan 0.000 0.568 134 R N 1.436 121.932 120.500 -0.007 0.000 2.070 134 R HA -0.140 4.199 4.340 -0.000 0.000 0.233 134 R C 2.421 178.733 176.300 0.020 0.000 1.137 134 R CA 1.993 58.086 56.100 -0.012 0.000 0.945 134 R CB -0.594 29.620 30.300 -0.143 0.000 0.845 134 R HN 0.897 nan 8.270 nan 0.000 0.430 135 K N -0.103 120.289 120.400 -0.014 0.000 2.032 135 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 135 K C 1.455 178.055 176.600 0.001 0.000 1.048 135 K CA 1.984 58.269 56.287 -0.004 0.000 0.927 135 K CB -0.400 32.089 32.500 -0.019 0.000 0.712 135 K HN 0.137 nan 8.250 nan 0.000 0.441 136 D N 1.188 121.580 120.400 -0.013 0.000 2.149 136 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 136 D C 1.996 178.269 176.300 -0.044 0.000 0.990 136 D CA 1.713 55.693 54.000 -0.035 0.000 0.839 136 D CB -0.151 40.622 40.800 -0.044 0.000 0.948 136 D HN 0.494 nan 8.370 nan 0.000 0.460 137 A N 0.567 123.384 122.820 -0.005 0.000 1.898 137 A HA -0.108 4.212 4.320 -0.000 0.000 0.214 137 A C 2.099 179.698 177.584 0.026 0.000 1.183 137 A CA 1.045 53.082 52.037 0.000 0.000 0.622 137 A CB -0.414 18.633 19.000 0.078 0.000 0.824 137 A HN 0.127 nan 8.150 nan 0.000 0.444 138 E N -0.727 119.528 120.200 0.091 0.000 2.204 138 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 138 E C 2.257 178.874 176.600 0.028 0.000 0.990 138 E CA 0.910 57.366 56.400 0.094 0.000 0.821 138 E CB -0.020 29.776 29.700 0.160 0.000 0.750 138 E HN 0.532 nan 8.360 nan 0.000 0.477 139 R N -0.246 120.256 120.500 0.003 0.000 2.075 139 R HA -0.064 4.276 4.340 -0.000 0.000 0.220 139 R C 2.283 178.563 176.300 -0.035 0.000 1.118 139 R CA 0.876 56.967 56.100 -0.014 0.000 0.986 139 R CB 0.032 30.320 30.300 -0.020 0.000 0.884 139 R HN 0.007 nan 8.270 nan 0.000 0.439 140 Q N 0.707 120.469 119.800 -0.064 0.000 2.133 140 Q HA -0.161 4.179 4.340 -0.000 0.000 0.208 140 Q C 1.964 177.916 176.000 -0.080 0.000 0.991 140 Q CA 1.619 57.362 55.803 -0.100 0.000 0.867 140 Q CB -0.165 28.464 28.738 -0.181 0.000 0.911 140 Q HN 0.329 nan 8.270 nan 0.000 0.417 141 L N -0.751 120.438 121.223 -0.057 0.000 2.141 141 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 141 L C 1.830 178.696 176.870 -0.008 0.000 1.094 141 L CA 0.762 55.585 54.840 -0.029 0.000 0.763 141 L CB -0.231 41.821 42.059 -0.012 0.000 0.908 141 L HN 0.272 nan 8.230 nan 0.000 0.437 142 L N -0.619 120.601 121.223 -0.005 0.000 2.492 142 L HA 0.098 4.438 4.340 -0.000 0.000 0.223 142 L C 1.443 178.312 176.870 -0.002 0.000 1.132 142 L CA -0.468 54.377 54.840 0.009 0.000 0.850 142 L CB -0.495 41.572 42.059 0.013 0.000 0.966 142 L HN 0.132 nan 8.230 nan 0.000 0.454 143 A N 1.259 124.068 122.820 -0.019 0.000 2.448 143 A HA 0.269 4.589 4.320 -0.000 0.000 0.239 143 A C -1.987 175.585 177.584 -0.021 0.000 1.080 143 A CA -0.848 51.174 52.037 -0.024 0.000 0.779 143 A CB -0.564 18.412 19.000 -0.040 0.000 1.026 143 A HN -0.022 nan 8.150 nan 0.000 0.499 144 P HA 0.285 nan 4.420 nan 0.000 0.272 144 P C 0.769 178.055 177.300 -0.023 0.000 1.240 144 P CA 1.158 64.246 63.100 -0.019 0.000 0.791 144 P CB 0.801 32.491 31.700 -0.016 0.000 0.978 145 G N 0.181 108.967 108.800 -0.024 0.000 2.194 145 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.236 145 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.236 145 G C 0.148 175.035 174.900 -0.021 0.000 0.987 145 G CA -0.292 44.795 45.100 -0.021 0.000 0.635 145 G HN 0.636 nan 8.290 nan 0.000 0.520 146 N N -0.364 118.321 118.700 -0.026 0.000 2.381 146 N HA 0.778 5.518 4.740 -0.000 0.000 0.294 146 N C -0.474 175.009 175.510 -0.044 0.000 1.216 146 N CA 0.401 53.438 53.050 -0.021 0.000 0.803 146 N CB 2.115 40.595 38.487 -0.013 0.000 1.372 146 N HN 0.263 nan 8.380 nan 0.000 0.500 147 T N -1.488 113.039 114.554 -0.045 0.000 2.645 147 T HA 0.276 4.626 4.350 -0.000 0.000 0.300 147 T C -1.270 173.401 174.700 -0.048 0.000 1.210 147 T CA -0.565 61.446 62.100 -0.149 0.000 1.034 147 T CB 0.017 68.753 68.868 -0.220 0.000 1.537 147 T HN 0.514 nan 8.240 nan 0.000 0.492 148 H N -0.015 119.102 119.070 0.079 0.000 3.064 148 H HA 0.350 4.906 4.556 -0.000 0.000 0.329 148 H C 1.555 176.937 175.328 0.090 0.000 1.020 148 H CA 1.069 57.173 56.048 0.094 0.000 1.402 148 H CB 0.186 30.006 29.762 0.097 0.000 1.379 148 H HN 1.036 nan 8.280 nan 0.000 0.594 149 G N 2.086 111.017 108.800 0.218 0.000 2.195 149 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.246 149 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.246 149 G C 0.252 175.291 174.900 0.232 0.000 0.984 149 G CA 0.053 45.260 45.100 0.178 0.000 0.633 149 G HN 0.603 nan 8.290 nan 0.000 0.525 150 S N 0.729 116.550 115.700 0.202 0.000 2.548 150 S HA 0.706 5.176 4.470 -0.000 0.000 0.277 150 S C -0.150 174.615 174.600 0.274 0.000 1.315 150 S CA 0.405 58.725 58.200 0.200 0.000 1.050 150 S CB 0.633 63.888 63.200 0.092 0.000 0.918 150 S HN 1.228 nan 8.310 nan 0.000 0.497 151 F N 1.606 121.607 119.950 0.085 0.000 2.692 151 F HA 0.898 5.425 4.527 -0.000 0.000 0.320 151 F C -1.494 174.410 175.800 0.173 0.000 1.123 151 F CA -1.560 56.492 58.000 0.087 0.000 0.961 151 F CB 0.795 39.819 39.000 0.041 0.000 1.383 151 F HN 0.455 nan 8.300 nan 0.000 0.483 152 L N -0.234 121.112 121.223 0.204 0.000 2.869 152 L HA 0.756 5.096 4.340 -0.000 0.000 0.265 152 L C -2.031 175.066 176.870 0.379 0.000 1.011 152 L CA -1.167 53.811 54.840 0.230 0.000 0.913 152 L CB 1.813 44.077 42.059 0.340 0.000 1.490 152 L HN 0.768 nan 8.230 nan 0.000 0.410 153 I N 0.965 121.796 120.570 0.434 0.000 2.498 153 I HA 0.712 4.882 4.170 -0.000 0.000 0.290 153 I C -0.636 175.665 176.117 0.307 0.000 1.032 153 I CA -0.596 60.943 61.300 0.399 0.000 1.073 153 I CB 2.034 40.305 38.000 0.451 0.000 1.251 153 I HN 0.863 nan 8.210 nan 0.000 0.426 154 R N 3.362 124.030 120.500 0.280 0.000 2.867 154 R HA 0.625 4.965 4.340 -0.000 0.000 0.268 154 R C -1.034 175.473 176.300 0.345 0.000 1.014 154 R CA -0.993 55.206 56.100 0.166 0.000 0.946 154 R CB 1.892 32.267 30.300 0.125 0.000 1.208 154 R HN 0.459 nan 8.270 nan 0.000 0.477 155 E N 1.204 121.558 120.200 0.256 0.000 2.081 155 E HA 0.155 4.505 4.350 -0.000 0.000 0.281 155 E C -0.857 175.760 176.600 0.029 0.000 0.986 155 E CA -0.523 55.971 56.400 0.157 0.000 0.796 155 E CB 1.138 30.912 29.700 0.122 0.000 1.085 155 E HN 0.548 nan 8.360 nan 0.000 0.398 156 S N 4.342 120.042 115.700 -0.001 0.000 2.670 156 S HA -0.077 4.393 4.470 -0.000 0.000 0.308 156 S C 0.893 175.476 174.600 -0.028 0.000 1.232 156 S CA 0.114 58.309 58.200 -0.007 0.000 1.126 156 S CB 0.319 63.511 63.200 -0.012 0.000 0.897 156 S HN 0.617 nan 8.310 nan 0.000 0.508 157 E N 2.627 122.818 120.200 -0.015 0.000 2.085 157 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 157 E C 2.236 178.823 176.600 -0.022 0.000 0.994 157 E CA 1.530 57.920 56.400 -0.017 0.000 0.801 157 E CB -0.171 29.521 29.700 -0.012 0.000 0.743 157 E HN 0.820 nan 8.360 nan 0.000 0.453 158 S N 0.909 116.595 115.700 -0.024 0.000 2.380 158 S HA -0.113 4.357 4.470 -0.000 0.000 0.213 158 S C 1.556 176.140 174.600 -0.026 0.000 1.037 158 S CA 1.174 59.359 58.200 -0.024 0.000 1.034 158 S CB -0.802 62.382 63.200 -0.026 0.000 1.022 158 S HN 0.031 nan 8.310 nan 0.000 0.418 159 T N 3.505 118.041 114.554 -0.029 0.000 4.104 159 T HA 0.674 5.024 4.350 -0.000 0.000 0.285 159 T C 0.424 175.090 174.700 -0.057 0.000 1.346 159 T CA 0.160 62.240 62.100 -0.034 0.000 1.158 159 T CB -0.568 68.284 68.868 -0.026 0.000 1.290 159 T HN 0.699 nan 8.240 nan 0.000 0.975 160 A N 1.378 124.166 122.820 -0.055 0.000 2.504 160 A HA 0.485 4.805 4.320 -0.000 0.000 0.242 160 A C 1.838 179.355 177.584 -0.112 0.000 1.100 160 A CA 0.299 52.289 52.037 -0.078 0.000 0.786 160 A CB -0.708 18.265 19.000 -0.047 0.000 1.050 160 A HN 1.347 nan 8.150 nan 0.000 0.512 161 G N -1.002 107.697 108.800 -0.167 0.000 2.257 161 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.267 161 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.267 161 G C 0.656 175.386 174.900 -0.283 0.000 0.984 161 G CA 1.156 46.147 45.100 -0.182 0.000 0.626 161 G HN 1.656 nan 8.290 nan 0.000 0.540 162 S N -0.403 115.125 115.700 -0.287 0.000 2.549 162 S HA 0.815 5.285 4.470 -0.000 0.000 0.297 162 S C -0.426 173.957 174.600 -0.361 0.000 1.115 162 S CA -0.676 57.404 58.200 -0.199 0.000 1.059 162 S CB 0.649 63.815 63.200 -0.056 0.000 1.046 162 S HN 0.297 nan 8.310 nan 0.000 0.506 163 F N 1.237 121.286 119.950 0.165 0.000 2.541 163 F HA 0.643 5.170 4.527 -0.000 0.000 0.331 163 F C 0.746 176.611 175.800 0.108 0.000 1.057 163 F CA -0.503 57.579 58.000 0.137 0.000 0.975 163 F CB 2.023 41.080 39.000 0.095 0.000 1.246 163 F HN 0.397 nan 8.300 nan 0.000 0.484 164 S N 1.087 116.987 115.700 0.334 0.000 2.599 164 S HA 0.735 5.205 4.470 -0.000 0.000 0.287 164 S C -1.827 172.923 174.600 0.250 0.000 1.105 164 S CA -0.588 57.758 58.200 0.242 0.000 0.899 164 S CB 2.209 65.531 63.200 0.203 0.000 1.100 164 S HN 0.502 nan 8.310 nan 0.000 0.482 165 L N 1.916 123.275 121.223 0.227 0.000 2.356 165 L HA 0.736 5.076 4.340 -0.000 0.000 0.277 165 L C -1.049 175.949 176.870 0.213 0.000 0.996 165 L CA 0.154 55.123 54.840 0.215 0.000 0.822 165 L CB 1.809 43.947 42.059 0.132 0.000 1.256 165 L HN 0.568 nan 8.230 nan 0.000 0.413 166 S N 3.932 119.736 115.700 0.173 0.000 2.478 166 S HA 0.774 5.244 4.470 -0.000 0.000 0.312 166 S C -1.192 173.460 174.600 0.087 0.000 1.094 166 S CA -0.565 57.627 58.200 -0.014 0.000 1.081 166 S CB 1.819 64.975 63.200 -0.073 0.000 1.007 166 S HN 0.573 nan 8.310 nan 0.000 0.475 167 V N 4.165 124.104 119.914 0.042 0.000 2.686 167 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 167 V C -0.560 175.578 176.094 0.073 0.000 1.065 167 V CA -0.892 61.489 62.300 0.136 0.000 0.894 167 V CB 1.803 33.734 31.823 0.180 0.000 1.004 167 V HN 0.884 nan 8.190 nan 0.000 0.424 168 R N 3.733 124.296 120.500 0.104 0.000 2.390 168 R HA 0.477 4.817 4.340 -0.000 0.000 0.291 168 R C -1.150 175.246 176.300 0.160 0.000 1.070 168 R CA -0.024 56.140 56.100 0.107 0.000 1.014 168 R CB 1.252 31.624 30.300 0.119 0.000 1.007 168 R HN 0.932 nan 8.270 nan 0.000 0.466 169 D N 1.822 122.308 120.400 0.142 0.000 2.583 169 D HA 0.255 4.895 4.640 -0.000 0.000 0.248 169 D C -1.866 174.475 176.300 0.070 0.000 1.209 169 D CA -0.528 53.544 54.000 0.120 0.000 0.848 169 D CB 1.134 41.974 40.800 0.067 0.000 1.431 169 D HN 0.297 nan 8.370 nan 0.000 0.436 170 F N 1.684 121.480 119.950 -0.258 0.000 2.427 170 F HA 0.404 4.931 4.527 -0.000 0.000 0.346 170 F C -0.747 174.959 175.800 -0.157 0.000 1.120 170 F CA -0.720 57.104 58.000 -0.293 0.000 1.033 170 F CB 1.305 39.882 39.000 -0.705 0.000 1.126 170 F HN 0.082 nan 8.300 nan 0.000 0.462 171 D N 4.662 124.609 120.400 -0.755 0.000 2.274 171 D HA 0.093 4.733 4.640 -0.000 0.000 0.239 171 D C 0.592 176.486 176.300 -0.676 0.000 1.104 171 D CA -0.023 53.686 54.000 -0.484 0.000 0.840 171 D CB 1.669 42.273 40.800 -0.327 0.000 1.100 171 D HN 0.787 nan 8.370 nan 0.000 0.477 172 Q N 2.957 122.660 119.800 -0.162 0.000 2.561 172 Q HA -0.127 4.213 4.340 -0.000 0.000 0.217 172 Q C 0.359 176.341 176.000 -0.030 0.000 0.980 172 Q CA 0.967 56.821 55.803 0.085 0.000 0.927 172 Q CB 0.206 29.039 28.738 0.159 0.000 0.980 172 Q HN 0.367 nan 8.270 nan 0.000 0.525 173 N N -1.531 117.084 118.700 -0.142 0.000 2.612 173 N HA 0.043 4.783 4.740 -0.000 0.000 0.224 173 N C 0.424 175.852 175.510 -0.136 0.000 1.051 173 N CA 0.372 53.364 53.050 -0.096 0.000 0.889 173 N CB 0.746 39.190 38.487 -0.072 0.000 1.449 173 N HN 0.018 nan 8.380 nan 0.000 0.442 174 Q N 0.321 119.991 119.800 -0.217 0.000 2.157 174 Q HA 0.294 4.634 4.340 -0.000 0.000 0.229 174 Q C 0.569 176.379 176.000 -0.317 0.000 0.827 174 Q CA 0.020 55.702 55.803 -0.201 0.000 1.055 174 Q CB 0.970 29.622 28.738 -0.144 0.000 1.157 174 Q HN 0.422 nan 8.270 nan 0.000 0.482 175 G N 2.346 110.779 108.800 -0.611 0.000 2.634 175 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.309 175 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.309 175 G C -0.013 174.456 174.900 -0.719 0.000 1.265 175 G CA 0.130 44.643 45.100 -0.979 0.000 0.998 175 G HN 0.396 nan 8.290 nan 0.000 0.551 176 E N 0.493 120.597 120.200 -0.159 0.000 2.366 176 E HA 0.445 4.795 4.350 -0.000 0.000 0.266 176 E C 0.595 177.171 176.600 -0.040 0.000 1.015 176 E CA 0.747 57.165 56.400 0.030 0.000 0.906 176 E CB 1.071 30.859 29.700 0.147 0.000 0.979 176 E HN 1.425 nan 8.360 nan 0.000 0.443 177 V N 0.212 120.112 119.914 -0.022 0.000 3.188 177 V HA 0.670 4.790 4.120 -0.000 0.000 0.305 177 V C -0.947 175.141 176.094 -0.010 0.000 1.232 177 V CA -1.057 61.224 62.300 -0.033 0.000 1.043 177 V CB 2.321 34.100 31.823 -0.075 0.000 1.068 177 V HN 0.220 nan 8.190 nan 0.000 0.439 178 V N 2.258 122.155 119.914 -0.028 0.000 2.349 178 V HA 0.465 4.585 4.120 -0.000 0.000 0.284 178 V C 0.031 176.019 176.094 -0.177 0.000 1.014 178 V CA -0.593 61.655 62.300 -0.087 0.000 0.826 178 V CB 1.296 33.062 31.823 -0.095 0.000 1.009 178 V HN 0.943 nan 8.190 nan 0.000 0.431 179 K N 4.389 124.672 120.400 -0.196 0.000 2.205 179 K HA 0.509 4.829 4.320 -0.000 0.000 0.279 179 K C -0.508 175.791 176.600 -0.502 0.000 1.027 179 K CA -0.579 55.533 56.287 -0.291 0.000 0.932 179 K CB 0.852 33.193 32.500 -0.265 0.000 1.032 179 K HN 0.666 nan 8.250 nan 0.000 0.466 180 H N 2.150 120.991 119.070 -0.383 0.000 2.472 180 H HA 0.283 4.839 4.556 -0.000 0.000 0.338 180 H C -0.928 174.116 175.328 -0.474 0.000 1.133 180 H CA -0.470 55.414 56.048 -0.273 0.000 1.216 180 H CB 1.133 30.822 29.762 -0.122 0.000 1.497 180 H HN 0.487 nan 8.280 nan 0.000 0.500 181 Y N 0.810 121.167 120.300 0.095 0.000 2.421 181 Y HA 0.187 4.737 4.550 -0.000 0.000 0.339 181 Y C 0.199 176.128 175.900 0.048 0.000 0.996 181 Y CA -1.063 57.059 58.100 0.037 0.000 1.046 181 Y CB 1.597 40.034 38.460 -0.039 0.000 1.226 181 Y HN 0.286 nan 8.280 nan 0.000 0.445 182 K N 3.333 123.842 120.400 0.183 0.000 2.185 182 K HA 0.455 4.775 4.320 -0.000 0.000 0.271 182 K C -0.704 175.952 176.600 0.094 0.000 1.013 182 K CA -0.254 56.105 56.287 0.120 0.000 0.943 182 K CB 1.063 33.604 32.500 0.069 0.000 0.998 182 K HN 0.690 nan 8.250 nan 0.000 0.468 183 I N 4.100 124.736 120.570 0.110 0.000 2.371 183 I HA 0.251 4.421 4.170 -0.000 0.000 0.282 183 I C 0.452 176.626 176.117 0.094 0.000 1.031 183 I CA -0.650 60.715 61.300 0.108 0.000 1.180 183 I CB 1.032 39.139 38.000 0.178 0.000 1.336 183 I HN 0.255 nan 8.210 nan 0.000 0.467 184 R N 3.909 124.305 120.500 -0.173 0.000 2.694 184 R HA 0.206 4.546 4.340 -0.000 0.000 0.268 184 R C -0.092 176.127 176.300 -0.134 0.000 1.061 184 R CA -0.201 55.728 56.100 -0.285 0.000 1.133 184 R CB 0.430 30.282 30.300 -0.748 0.000 1.020 184 R HN 0.496 nan 8.270 nan 0.000 0.475 185 N N 1.420 120.097 118.700 -0.038 0.000 2.509 185 N HA 0.206 4.946 4.740 -0.000 0.000 0.287 185 N C -0.840 174.675 175.510 0.008 0.000 1.121 185 N CA -0.428 52.586 53.050 -0.061 0.000 0.977 185 N CB 1.189 39.641 38.487 -0.058 0.000 1.167 185 N HN 0.141 nan 8.380 nan 0.000 0.476 186 L N 1.125 122.325 121.223 -0.038 0.000 2.332 186 L HA 0.290 4.630 4.340 -0.000 0.000 0.269 186 L C 0.925 177.781 176.870 -0.023 0.000 1.016 186 L CA -0.040 54.835 54.840 0.059 0.000 0.809 186 L CB 1.110 43.211 42.059 0.069 0.000 1.280 186 L HN 0.504 nan 8.230 nan 0.000 0.447 187 D N -0.172 120.226 120.400 -0.003 0.000 2.087 187 D HA -0.199 4.441 4.640 -0.000 0.000 0.192 187 D C 1.351 177.629 176.300 -0.037 0.000 0.993 187 D CA 1.962 55.951 54.000 -0.019 0.000 0.828 187 D CB -0.134 40.659 40.800 -0.012 0.000 0.968 187 D HN 0.737 nan 8.370 nan 0.000 0.448 188 N N 0.152 118.828 118.700 -0.041 0.000 2.513 188 N HA -0.076 4.664 4.740 -0.000 0.000 0.187 188 N C 1.339 176.812 175.510 -0.062 0.000 1.056 188 N CA 1.434 54.456 53.050 -0.047 0.000 0.907 188 N CB -0.337 38.119 38.487 -0.052 0.000 0.954 188 N HN 0.364 nan 8.380 nan 0.000 0.445 189 G N -2.715 106.028 108.800 -0.094 0.000 2.175 189 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.182 189 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.182 189 G C 0.307 175.054 174.900 -0.255 0.000 1.003 189 G CA -0.068 44.944 45.100 -0.146 0.000 0.666 189 G HN 0.769 nan 8.290 nan 0.000 0.506 190 G N -0.794 107.890 108.800 -0.194 0.000 2.508 190 G HA2 0.727 4.687 3.960 -0.000 0.000 0.278 190 G HA3 0.727 4.687 3.960 -0.000 0.000 0.278 190 G C -0.399 174.292 174.900 -0.348 0.000 1.389 190 G CA -0.660 44.357 45.100 -0.139 0.000 1.050 190 G HN 0.365 nan 8.290 nan 0.000 0.522 191 F N -2.278 117.816 119.950 0.240 0.000 2.692 191 F HA 0.681 5.208 4.527 -0.000 0.000 0.320 191 F C -0.684 175.379 175.800 0.439 0.000 1.123 191 F CA -0.526 57.637 58.000 0.272 0.000 0.961 191 F CB 2.327 41.460 39.000 0.221 0.000 1.383 191 F HN 0.715 nan 8.300 nan 0.000 0.483 192 Y N -1.433 119.144 120.300 0.463 0.000 2.755 192 Y HA 0.465 5.015 4.550 -0.000 0.000 0.368 192 Y C -1.423 174.644 175.900 0.279 0.000 1.177 192 Y CA -1.307 57.009 58.100 0.360 0.000 1.290 192 Y CB 0.092 38.659 38.460 0.178 0.000 1.415 192 Y HN 0.457 nan 8.280 nan 0.000 0.501 193 I N 0.971 121.771 120.570 0.382 0.000 3.300 193 I HA 0.151 4.321 4.170 -0.000 0.000 0.279 193 I C 0.526 176.822 176.117 0.298 0.000 1.172 193 I CA 0.544 61.949 61.300 0.175 0.000 1.431 193 I CB 0.818 38.822 38.000 0.008 0.000 1.240 193 I HN 0.592 nan 8.210 nan 0.000 0.453 194 S N 1.622 117.572 115.700 0.417 0.000 2.519 194 S HA 0.355 4.825 4.470 -0.000 0.000 0.309 194 S C -1.855 172.896 174.600 0.251 0.000 1.100 194 S CA -1.737 56.654 58.200 0.318 0.000 1.059 194 S CB 1.421 64.746 63.200 0.209 0.000 1.008 194 S HN -0.080 nan 8.310 nan 0.000 0.478 195 P HA -0.164 nan 4.420 nan 0.000 0.222 195 P C 0.856 178.033 177.300 -0.206 0.000 1.142 195 P CA 0.868 63.787 63.100 -0.302 0.000 0.788 195 P CB 0.048 31.627 31.700 -0.201 0.000 0.767 196 R N -0.395 120.060 120.500 -0.075 0.000 2.120 196 R HA -0.005 4.335 4.340 -0.000 0.000 0.234 196 R C 0.662 176.871 176.300 -0.152 0.000 1.123 196 R CA 0.861 56.911 56.100 -0.082 0.000 0.975 196 R CB -0.528 29.763 30.300 -0.014 0.000 0.866 196 R HN 0.302 nan 8.270 nan 0.000 0.446 197 I N 0.043 120.505 120.570 -0.180 0.000 2.533 197 I HA 0.202 4.372 4.170 -0.000 0.000 0.290 197 I C -0.038 175.764 176.117 -0.525 0.000 1.056 197 I CA -0.747 60.307 61.300 -0.411 0.000 1.057 197 I CB 2.164 39.842 38.000 -0.536 0.000 1.240 197 I HN -0.106 nan 8.210 nan 0.000 0.423 198 T N 1.556 115.686 114.554 -0.707 0.000 2.924 198 T HA 0.854 5.204 4.350 -0.000 0.000 0.291 198 T C -0.914 173.267 174.700 -0.864 0.000 1.045 198 T CA -0.612 61.174 62.100 -0.524 0.000 1.015 198 T CB 1.366 70.088 68.868 -0.244 0.000 1.103 198 T HN 0.229 nan 8.240 nan 0.000 0.496 199 F N 1.139 121.150 119.950 0.101 0.000 2.588 199 F HA 0.532 5.059 4.527 -0.000 0.000 0.310 199 F C -1.817 174.070 175.800 0.146 0.000 1.082 199 F CA -2.455 55.602 58.000 0.096 0.000 0.929 199 F CB 2.385 41.453 39.000 0.114 0.000 1.254 199 F HN 0.355 nan 8.300 nan 0.000 0.455 200 P HA 0.199 nan 4.420 nan 0.000 0.249 200 P C 0.091 177.569 177.300 0.296 0.000 1.229 200 P CA 0.532 63.743 63.100 0.186 0.000 0.788 200 P CB 0.887 32.633 31.700 0.078 0.000 1.072 201 G N -0.769 108.280 108.800 0.415 0.000 2.579 201 G HA2 0.256 4.216 3.960 -0.000 0.000 0.292 201 G HA3 0.256 4.216 3.960 -0.000 0.000 0.292 201 G C 0.173 175.175 174.900 0.171 0.000 1.484 201 G CA -0.651 44.700 45.100 0.417 0.000 0.813 201 G HN -0.070 nan 8.290 nan 0.000 0.515 202 L N 0.652 121.739 121.223 -0.226 0.000 2.189 202 L HA -0.138 4.202 4.340 -0.000 0.000 0.214 202 L C 2.543 179.173 176.870 -0.401 0.000 1.097 202 L CA 0.997 55.516 54.840 -0.534 0.000 0.764 202 L CB -0.357 41.227 42.059 -0.792 0.000 0.900 202 L HN 0.628 nan 8.230 nan 0.000 0.436 203 H N -0.240 118.804 119.070 -0.043 0.000 2.326 203 H HA -0.131 4.425 4.556 -0.000 0.000 0.301 203 H C 2.176 177.463 175.328 -0.067 0.000 1.081 203 H CA 1.453 57.529 56.048 0.047 0.000 1.334 203 H CB -0.014 29.832 29.762 0.139 0.000 1.385 203 H HN 0.307 nan 8.280 nan 0.000 0.504 204 E N 1.194 121.466 120.200 0.121 0.000 2.058 204 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 204 E C 2.447 178.806 176.600 -0.401 0.000 0.997 204 E CA 0.552 56.992 56.400 0.067 0.000 0.801 204 E CB -0.550 29.325 29.700 0.291 0.000 0.746 204 E HN 0.309 nan 8.360 nan 0.000 0.450 205 L N 0.066 120.800 121.223 -0.816 0.000 1.970 205 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 205 L C 2.105 178.544 176.870 -0.718 0.000 1.071 205 L CA 1.409 55.379 54.840 -1.450 0.000 0.751 205 L CB -0.326 41.264 42.059 -0.782 0.000 0.889 205 L HN 0.047 nan 8.230 nan 0.000 0.432 206 V N 0.318 119.891 119.914 -0.569 0.000 2.255 206 V HA -0.349 3.771 4.120 -0.000 0.000 0.247 206 V C 2.785 178.662 176.094 -0.361 0.000 1.051 206 V CA 2.349 64.313 62.300 -0.560 0.000 1.018 206 V CB -0.930 30.356 31.823 -0.895 0.000 0.641 206 V HN 0.574 nan 8.190 nan 0.000 0.445 207 R N -0.540 119.824 120.500 -0.227 0.000 2.119 207 R HA -0.306 4.034 4.340 -0.000 0.000 0.246 207 R C 2.334 178.549 176.300 -0.142 0.000 1.146 207 R CA 2.696 58.738 56.100 -0.097 0.000 0.962 207 R CB -0.558 29.758 30.300 0.026 0.000 0.863 207 R HN 0.759 nan 8.270 nan 0.000 0.442 208 H N -0.807 118.086 119.070 -0.296 0.000 2.299 208 H HA -0.147 4.409 4.556 -0.000 0.000 0.302 208 H C 1.187 176.289 175.328 -0.376 0.000 1.078 208 H CA 2.252 58.111 56.048 -0.315 0.000 1.323 208 H CB -0.313 29.215 29.762 -0.391 0.000 1.381 208 H HN 0.264 nan 8.280 nan 0.000 0.498 209 Y N 0.341 120.493 120.300 -0.246 0.000 2.578 209 Y HA -0.001 4.549 4.550 -0.000 0.000 0.297 209 Y C 2.180 177.868 175.900 -0.353 0.000 1.176 209 Y CA 1.031 58.958 58.100 -0.289 0.000 1.315 209 Y CB -0.224 38.064 38.460 -0.286 0.000 1.031 209 Y HN 0.453 nan 8.280 nan 0.000 0.524 210 T N -5.298 109.116 114.554 -0.232 0.000 3.060 210 T HA 0.076 4.426 4.350 -0.000 0.000 0.249 210 T C 1.099 175.717 174.700 -0.137 0.000 1.079 210 T CA 0.441 62.423 62.100 -0.198 0.000 1.013 210 T CB -0.210 68.564 68.868 -0.158 0.000 0.975 210 T HN 0.294 nan 8.240 nan 0.000 0.518 211 N N 1.006 119.594 118.700 -0.187 0.000 2.220 211 N HA 0.551 5.291 4.740 -0.000 0.000 0.195 211 N C -0.125 175.273 175.510 -0.187 0.000 1.123 211 N CA 0.013 52.965 53.050 -0.163 0.000 0.874 211 N CB 0.869 39.257 38.487 -0.166 0.000 0.995 211 N HN 0.475 nan 8.380 nan 0.000 0.498 212 A N 0.301 122.984 122.820 -0.230 0.000 2.547 212 A HA 0.315 4.635 4.320 -0.000 0.000 0.300 212 A C -0.286 177.260 177.584 -0.064 0.000 1.061 212 A CA -0.727 51.209 52.037 -0.170 0.000 0.808 212 A CB 0.467 19.316 19.000 -0.252 0.000 1.304 212 A HN 0.077 nan 8.150 nan 0.000 0.393 213 S N 1.511 117.224 115.700 0.022 0.000 2.602 213 S HA 0.154 4.624 4.470 -0.000 0.000 0.246 213 S C 0.073 174.762 174.600 0.149 0.000 1.009 213 S CA 0.222 58.483 58.200 0.102 0.000 1.052 213 S CB -0.641 62.575 63.200 0.025 0.000 0.778 213 S HN 0.811 nan 8.310 nan 0.000 0.455 214 D N 1.302 121.813 120.400 0.185 0.000 2.503 214 D HA 0.214 4.854 4.640 -0.000 0.000 0.280 214 D C 1.261 177.693 176.300 0.219 0.000 1.405 214 D CA 1.117 55.228 54.000 0.185 0.000 1.049 214 D CB -0.588 40.326 40.800 0.190 0.000 1.127 214 D HN 0.544 nan 8.370 nan 0.000 0.551 215 G N 2.055 110.921 108.800 0.110 0.000 2.424 215 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.207 215 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.207 215 G C 0.324 175.205 174.900 -0.032 0.000 1.061 215 G CA -0.135 45.001 45.100 0.059 0.000 0.657 215 G HN 0.515 nan 8.290 nan 0.000 0.508 216 L N 1.372 122.522 121.223 -0.122 0.000 2.439 216 L HA 0.234 4.574 4.340 -0.000 0.000 0.269 216 L C 2.146 178.982 176.870 -0.057 0.000 1.179 216 L CA -0.338 54.342 54.840 -0.266 0.000 0.828 216 L CB 0.899 42.704 42.059 -0.423 0.000 1.106 216 L HN 0.368 nan 8.230 nan 0.000 0.467 217 C N 0.508 119.831 119.300 0.037 0.000 2.411 217 C HA -0.062 4.398 4.460 -0.000 0.000 0.279 217 C C 1.159 176.176 174.990 0.044 0.000 1.288 217 C CA 0.776 59.840 59.018 0.077 0.000 1.764 217 C CB -0.858 26.960 27.740 0.130 0.000 1.974 217 C HN 0.858 nan 8.230 nan 0.000 0.498 218 T N -1.551 113.015 114.554 0.021 0.000 2.840 218 T HA 0.288 4.638 4.350 -0.000 0.000 0.317 218 T C -0.653 174.035 174.700 -0.020 0.000 1.401 218 T CA -0.696 61.416 62.100 0.020 0.000 1.028 218 T CB 1.310 70.211 68.868 0.055 0.000 1.317 218 T HN 0.187 nan 8.240 nan 0.000 0.495 219 R N 0.705 121.196 120.500 -0.016 0.000 2.738 219 R HA 0.311 4.651 4.340 -0.000 0.000 0.268 219 R C -0.020 176.222 176.300 -0.096 0.000 1.062 219 R CA -0.417 55.651 56.100 -0.054 0.000 1.158 219 R CB 0.264 30.538 30.300 -0.042 0.000 1.046 219 R HN 0.452 nan 8.270 nan 0.000 0.493 220 L N 2.415 123.493 121.223 -0.242 0.000 2.395 220 L HA -0.006 4.334 4.340 -0.000 0.000 0.268 220 L C 1.651 178.445 176.870 -0.127 0.000 1.223 220 L CA -0.005 54.561 54.840 -0.457 0.000 1.093 220 L CB 0.505 41.732 42.059 -1.386 0.000 1.349 220 L HN 0.767 nan 8.230 nan 0.000 0.427 221 S N 3.221 118.974 115.700 0.088 0.000 2.354 221 S HA -0.028 4.442 4.470 -0.000 0.000 0.219 221 S C 0.899 175.646 174.600 0.245 0.000 1.035 221 S CA 1.192 59.477 58.200 0.142 0.000 1.037 221 S CB 0.220 63.496 63.200 0.127 0.000 0.956 221 S HN 0.634 nan 8.310 nan 0.000 0.428 222 R N 0.601 121.299 120.500 0.330 0.000 2.651 222 R HA 0.534 4.874 4.340 -0.000 0.000 0.278 222 R C -3.029 173.355 176.300 0.139 0.000 1.010 222 R CA -1.974 54.278 56.100 0.254 0.000 0.896 222 R CB 1.686 32.065 30.300 0.132 0.000 1.211 222 R HN 0.178 nan 8.270 nan 0.000 0.456 223 P HA -0.014 nan 4.420 nan 0.000 0.269 223 P C -0.152 177.094 177.300 -0.090 0.000 1.215 223 P CA -0.526 62.392 63.100 -0.302 0.000 0.780 223 P CB 0.512 32.157 31.700 -0.091 0.000 0.898 224 C N 3.525 122.789 119.300 -0.061 0.000 2.679 224 C HA 0.112 4.572 4.460 -0.000 0.000 0.417 224 C C -0.193 174.801 174.990 0.007 0.000 1.302 224 C CA 0.190 59.195 59.018 -0.022 0.000 1.973 224 C CB -1.189 26.507 27.740 -0.074 0.000 2.715 224 C HN 0.428 nan 8.230 nan 0.000 0.628 225 Q N 3.366 123.148 119.800 -0.031 0.000 2.387 225 Q HA 0.432 4.772 4.340 -0.000 0.000 0.273 225 Q C 0.197 176.160 176.000 -0.061 0.000 1.089 225 Q CA -0.329 55.461 55.803 -0.021 0.000 0.824 225 Q CB 1.762 30.495 28.738 -0.008 0.000 1.367 225 Q HN 0.828 nan 8.270 nan 0.000 0.443 226 T N 0.000 114.524 114.554 -0.049 0.000 3.816 226 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 226 T CA 0.000 62.062 62.100 -0.063 0.000 1.349 226 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 226 T HN 0.000 nan 8.240 nan 0.000 0.658