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 2awl_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TLXXXVQCFS RYPDHMKQHD FFKSAMPEGY VQEKTISFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE TADKQKNGIK ANFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FVTAAGI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.589 176.600 -0.018 0.000 0.988 3 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 3 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 4 G N 2.332 111.132 108.800 0.001 0.000 2.448 4 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.219 4 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.219 4 G C 0.913 175.920 174.900 0.178 0.000 1.127 4 G CA 1.268 46.412 45.100 0.074 0.000 0.766 4 G HN 0.767 nan 8.290 nan 0.000 0.552 5 E N 0.924 121.177 120.200 0.088 0.000 2.268 5 E HA -0.111 4.238 4.350 -0.002 0.000 0.195 5 E C 1.815 178.509 176.600 0.157 0.000 0.995 5 E CA 1.043 57.525 56.400 0.138 0.000 0.836 5 E CB -0.350 29.363 29.700 0.022 0.000 0.763 5 E HN 0.580 nan 8.360 nan 0.000 0.491 6 E N 1.211 121.450 120.200 0.064 0.000 2.204 6 E HA -0.125 4.223 4.350 -0.002 0.000 0.195 6 E C 1.926 178.504 176.600 -0.038 0.000 0.990 6 E CA 0.824 57.229 56.400 0.008 0.000 0.821 6 E CB -0.196 29.484 29.700 -0.033 0.000 0.750 6 E HN 0.396 nan 8.360 nan 0.000 0.477 7 L N -0.406 120.760 121.223 -0.094 0.000 2.552 7 L HA 0.026 4.364 4.340 -0.002 0.000 0.227 7 L C 0.991 177.605 176.870 -0.427 0.000 1.146 7 L CA 0.391 55.013 54.840 -0.364 0.000 0.858 7 L CB 0.061 41.706 42.059 -0.691 0.000 0.969 7 L HN 0.059 nan 8.230 nan 0.000 0.451 8 F N -1.368 118.607 119.950 0.042 0.000 2.668 8 F HA 0.070 4.598 4.527 0.001 0.000 0.301 8 F C 2.142 177.988 175.800 0.076 0.000 1.106 8 F CA 0.039 58.093 58.000 0.090 0.000 1.289 8 F CB -0.142 38.875 39.000 0.029 0.000 1.006 8 F HN -0.013 nan 8.300 nan 0.000 0.535 9 T N -2.724 111.922 114.554 0.153 0.000 2.995 9 T HA 0.228 4.577 4.350 -0.002 0.000 0.269 9 T C 1.221 175.976 174.700 0.093 0.000 1.091 9 T CA 0.830 62.989 62.100 0.097 0.000 1.128 9 T CB -0.150 68.748 68.868 0.049 0.000 0.891 9 T HN 0.213 nan 8.240 nan 0.000 0.492 10 G N 0.407 109.272 108.800 0.109 0.000 3.209 10 G HA2 0.557 4.516 3.960 -0.002 0.000 0.236 10 G HA3 0.557 4.516 3.960 -0.002 0.000 0.236 10 G C -1.148 173.847 174.900 0.159 0.000 1.329 10 G CA -0.785 44.384 45.100 0.115 0.000 1.015 10 G HN 0.190 nan 8.290 nan 0.000 0.571 11 V N 0.430 120.422 119.914 0.130 0.000 2.470 11 V HA 0.326 4.445 4.120 -0.002 0.000 0.276 11 V C -0.101 176.062 176.094 0.114 0.000 1.040 11 V CA -0.150 62.221 62.300 0.119 0.000 1.008 11 V CB 0.853 32.720 31.823 0.073 0.000 0.990 11 V HN 0.360 nan 8.190 nan 0.000 0.477 12 V N 8.406 128.413 119.914 0.155 0.000 2.409 12 V HA 0.395 4.513 4.120 -0.002 0.000 0.291 12 V C -2.106 174.034 176.094 0.076 0.000 1.020 12 V CA -1.817 60.594 62.300 0.185 0.000 0.848 12 V CB 2.119 34.182 31.823 0.399 0.000 0.990 12 V HN 0.728 nan 8.190 nan 0.000 0.430 13 P HA 0.355 nan 4.420 nan 0.000 0.271 13 P C -0.861 176.429 177.300 -0.017 0.000 1.216 13 P CA 0.076 63.169 63.100 -0.012 0.000 0.776 13 P CB 1.195 32.897 31.700 0.002 0.000 0.881 14 I N 2.586 123.109 120.570 -0.078 0.000 2.569 14 I HA 0.430 4.598 4.170 -0.002 0.000 0.296 14 I C -0.012 176.068 176.117 -0.063 0.000 1.028 14 I CA -1.006 60.255 61.300 -0.066 0.000 1.082 14 I CB 1.984 39.909 38.000 -0.124 0.000 1.264 14 I HN 0.087 nan 8.210 nan 0.000 0.429 15 L N 5.963 127.169 121.223 -0.028 0.000 2.381 15 L HA 0.617 4.956 4.340 -0.002 0.000 0.274 15 L C -1.070 175.817 176.870 0.028 0.000 0.988 15 L CA -0.828 54.005 54.840 -0.013 0.000 0.824 15 L CB 2.192 44.248 42.059 -0.006 0.000 1.263 15 L HN 0.258 nan 8.230 nan 0.000 0.410 16 V N 2.559 122.514 119.914 0.068 0.000 2.487 16 V HA 0.506 4.624 4.120 -0.002 0.000 0.298 16 V C -0.551 175.631 176.094 0.146 0.000 1.028 16 V CA -0.659 61.730 62.300 0.149 0.000 0.860 16 V CB 2.027 34.048 31.823 0.330 0.000 0.991 16 V HN 0.601 nan 8.190 nan 0.000 0.427 17 E N 4.561 124.824 120.200 0.105 0.000 2.244 17 E HA 0.525 4.874 4.350 -0.002 0.000 0.260 17 E C -1.242 175.390 176.600 0.054 0.000 0.884 17 E CA -0.401 56.047 56.400 0.081 0.000 0.777 17 E CB 3.054 32.781 29.700 0.045 0.000 1.197 17 E HN 0.604 nan 8.360 nan 0.000 0.416 18 L N 2.220 123.471 121.223 0.046 0.000 2.346 18 L HA 0.505 4.843 4.340 -0.002 0.000 0.276 18 L C -0.868 175.932 176.870 -0.117 0.000 1.006 18 L CA -0.454 54.369 54.840 -0.027 0.000 0.817 18 L CB 1.550 43.605 42.059 -0.007 0.000 1.272 18 L HN 0.284 nan 8.230 nan 0.000 0.421 19 D N 3.387 123.674 120.400 -0.187 0.000 2.481 19 D HA 0.530 5.169 4.640 -0.002 0.000 0.246 19 D C -0.693 175.352 176.300 -0.424 0.000 1.109 19 D CA -0.079 53.766 54.000 -0.259 0.000 0.845 19 D CB 2.178 42.890 40.800 -0.148 0.000 1.160 19 D HN 0.742 nan 8.370 nan 0.000 0.534 20 G N 1.351 109.678 108.800 -0.789 0.000 2.533 20 G HA2 0.465 4.424 3.960 -0.002 0.000 0.304 20 G HA3 0.465 4.424 3.960 -0.002 0.000 0.304 20 G C -1.353 173.149 174.900 -0.663 0.000 1.263 20 G CA -0.391 44.109 45.100 -1.001 0.000 0.964 20 G HN 0.319 nan 8.290 nan 0.000 0.479 21 D N 0.231 120.470 120.400 -0.269 0.000 2.478 21 D HA 0.359 4.997 4.640 -0.002 0.000 0.240 21 D C -1.322 175.054 176.300 0.127 0.000 1.364 21 D CA -0.204 53.795 54.000 -0.001 0.000 0.987 21 D CB 1.903 42.692 40.800 -0.018 0.000 1.328 21 D HN 0.166 nan 8.370 nan 0.000 0.584 22 V N 4.487 124.550 119.914 0.250 0.000 2.376 22 V HA 0.304 4.423 4.120 -0.002 0.000 0.287 22 V C 0.284 176.527 176.094 0.250 0.000 1.015 22 V CA -0.780 61.648 62.300 0.213 0.000 0.834 22 V CB 1.143 32.999 31.823 0.056 0.000 1.001 22 V HN 0.657 nan 8.190 nan 0.000 0.428 23 N N 4.153 122.998 118.700 0.242 0.000 2.721 23 N HA -0.217 4.522 4.740 -0.002 0.000 0.249 23 N C 1.170 176.697 175.510 0.029 0.000 1.072 23 N CA 1.869 55.034 53.050 0.190 0.000 0.710 23 N CB -1.046 37.597 38.487 0.260 0.000 0.993 23 N HN 1.422 nan 8.380 nan 0.000 0.547 24 G N -1.899 106.914 108.800 0.021 0.000 2.241 24 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.244 24 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.244 24 G C -0.222 174.629 174.900 -0.082 0.000 0.998 24 G CA 0.284 45.340 45.100 -0.072 0.000 0.621 24 G HN 0.654 nan 8.290 nan 0.000 0.519 25 H N 1.980 121.086 119.070 0.059 0.000 3.015 25 H HA 0.296 4.850 4.556 -0.002 0.000 0.268 25 H C 0.547 175.971 175.328 0.161 0.000 1.113 25 H CA 0.308 56.400 56.048 0.073 0.000 1.479 25 H CB 0.455 30.233 29.762 0.026 0.000 1.493 25 H HN 0.317 nan 8.280 nan 0.000 0.486 26 K N 3.761 124.288 120.400 0.210 0.000 2.249 26 K HA 0.302 4.621 4.320 -0.002 0.000 0.280 26 K C -0.344 176.411 176.600 0.259 0.000 1.033 26 K CA -0.264 56.115 56.287 0.153 0.000 0.946 26 K CB 0.846 33.374 32.500 0.048 0.000 1.005 26 K HN 0.407 nan 8.250 nan 0.000 0.469 27 F N -2.134 117.794 119.950 -0.035 0.000 2.693 27 F HA 0.533 5.059 4.527 -0.002 0.000 0.309 27 F C -1.134 174.638 175.800 -0.046 0.000 1.129 27 F CA -0.974 56.995 58.000 -0.053 0.000 0.948 27 F CB 1.388 40.326 39.000 -0.104 0.000 1.315 27 F HN 0.201 nan 8.300 nan 0.000 0.447 28 S N 1.141 116.888 115.700 0.079 0.000 2.536 28 S HA 0.819 5.288 4.470 -0.002 0.000 0.287 28 S C -1.423 173.263 174.600 0.143 0.000 1.101 28 S CA -0.750 57.456 58.200 0.011 0.000 0.950 28 S CB 2.067 65.276 63.200 0.015 0.000 1.056 28 S HN 0.641 nan 8.310 nan 0.000 0.481 29 V N 2.229 122.229 119.914 0.143 0.000 2.588 29 V HA 0.613 4.731 4.120 -0.002 0.000 0.304 29 V C -0.479 175.761 176.094 0.243 0.000 1.042 29 V CA -0.548 61.912 62.300 0.267 0.000 0.877 29 V CB 2.102 34.126 31.823 0.336 0.000 0.996 29 V HN 0.860 nan 8.190 nan 0.000 0.425 30 S N 2.550 118.413 115.700 0.271 0.000 2.519 30 S HA 0.798 5.267 4.470 -0.002 0.000 0.309 30 S C 0.154 174.888 174.600 0.224 0.000 1.100 30 S CA -0.509 57.812 58.200 0.201 0.000 1.059 30 S CB 1.708 64.982 63.200 0.124 0.000 1.008 30 S HN 1.088 nan 8.310 nan 0.000 0.478 31 G N 1.895 110.803 108.800 0.181 0.000 2.495 31 G HA2 0.705 4.663 3.960 -0.002 0.000 0.318 31 G HA3 0.705 4.663 3.960 -0.002 0.000 0.318 31 G C -1.317 173.491 174.900 -0.153 0.000 1.257 31 G CA -0.600 44.470 45.100 -0.049 0.000 0.962 31 G HN 0.579 nan 8.290 nan 0.000 0.483 32 E N -0.282 119.750 120.200 -0.281 0.000 2.340 32 E HA 0.705 5.054 4.350 -0.002 0.000 0.273 32 E C 0.005 176.440 176.600 -0.275 0.000 0.891 32 E CA -0.664 55.612 56.400 -0.206 0.000 0.757 32 E CB 2.726 32.346 29.700 -0.133 0.000 1.231 32 E HN 0.920 nan 8.360 nan 0.000 0.439 33 G N 1.420 110.091 108.800 -0.214 0.000 2.399 33 G HA2 0.291 4.249 3.960 -0.002 0.000 0.256 33 G HA3 0.291 4.249 3.960 -0.002 0.000 0.256 33 G C -1.682 173.101 174.900 -0.194 0.000 1.236 33 G CA -0.591 44.377 45.100 -0.221 0.000 0.914 33 G HN 0.580 nan 8.290 nan 0.000 0.482 34 E N -1.342 118.720 120.200 -0.230 0.000 2.412 34 E HA 0.627 4.976 4.350 -0.002 0.000 0.279 34 E C -0.538 175.830 176.600 -0.386 0.000 0.984 34 E CA -0.874 55.377 56.400 -0.248 0.000 0.788 34 E CB 1.913 31.527 29.700 -0.142 0.000 1.277 34 E HN 1.295 nan 8.360 nan 0.000 0.455 35 G N 0.564 109.033 108.800 -0.552 0.000 2.542 35 G HA2 0.472 4.431 3.960 -0.002 0.000 0.311 35 G HA3 0.472 4.431 3.960 -0.002 0.000 0.311 35 G C -1.551 173.254 174.900 -0.158 0.000 1.298 35 G CA -0.474 44.168 45.100 -0.764 0.000 0.973 35 G HN 0.430 nan 8.290 nan 0.000 0.487 36 D N 1.385 121.826 120.400 0.070 0.000 2.375 36 D HA 0.436 5.075 4.640 -0.002 0.000 0.259 36 D C 1.192 177.675 176.300 0.306 0.000 1.235 36 D CA -0.144 54.011 54.000 0.258 0.000 0.924 36 D CB 1.413 42.387 40.800 0.290 0.000 1.143 36 D HN 0.369 nan 8.370 nan 0.000 0.529 37 A N 2.151 125.220 122.820 0.415 0.000 2.024 37 A HA -0.150 4.169 4.320 -0.002 0.000 0.220 37 A C 1.965 179.610 177.584 0.101 0.000 1.164 37 A CA 1.619 53.832 52.037 0.294 0.000 0.643 37 A CB -0.318 18.845 19.000 0.271 0.000 0.806 37 A HN 0.526 nan 8.150 nan 0.000 0.451 38 T N -1.327 113.204 114.554 -0.039 0.000 2.803 38 T HA -0.144 4.205 4.350 -0.002 0.000 0.269 38 T C 0.937 175.321 174.700 -0.526 0.000 1.052 38 T CA 1.788 63.676 62.100 -0.353 0.000 1.136 38 T CB -0.372 68.129 68.868 -0.612 0.000 0.864 38 T HN 0.701 nan 8.240 nan 0.000 0.467 39 Y N -0.469 119.924 120.300 0.156 0.000 2.500 39 Y HA 0.473 5.022 4.550 -0.003 0.000 0.246 39 Y C 1.662 177.702 175.900 0.232 0.000 1.146 39 Y CA -0.831 57.376 58.100 0.179 0.000 1.230 39 Y CB -0.058 38.522 38.460 0.199 0.000 1.214 39 Y HN 0.183 nan 8.280 nan 0.000 0.526 40 G N 1.587 110.537 108.800 0.251 0.000 2.283 40 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.280 40 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.280 40 G C 0.170 175.174 174.900 0.173 0.000 1.029 40 G CA 0.508 45.738 45.100 0.216 0.000 0.840 40 G HN 0.375 nan 8.290 nan 0.000 0.505 41 K N -0.179 120.299 120.400 0.129 0.000 2.211 41 K HA 0.688 5.006 4.320 -0.002 0.000 0.275 41 K C 0.026 176.489 176.600 -0.227 0.000 1.024 41 K CA -0.826 55.357 56.287 -0.173 0.000 0.887 41 K CB 0.479 32.951 32.500 -0.047 0.000 1.084 41 K HN 0.178 nan 8.250 nan 0.000 0.463 42 L N 3.735 124.743 121.223 -0.358 0.000 2.356 42 L HA 0.423 4.762 4.340 -0.002 0.000 0.277 42 L C -0.601 176.090 176.870 -0.299 0.000 0.996 42 L CA -0.787 53.868 54.840 -0.307 0.000 0.822 42 L CB 2.174 44.102 42.059 -0.218 0.000 1.256 42 L HN 0.757 nan 8.230 nan 0.000 0.413 43 T N 1.617 116.015 114.554 -0.259 0.000 2.906 43 T HA 0.792 5.140 4.350 -0.002 0.000 0.302 43 T C -0.699 173.861 174.700 -0.233 0.000 1.002 43 T CA -0.602 61.369 62.100 -0.214 0.000 0.988 43 T CB 1.191 69.954 68.868 -0.174 0.000 0.972 43 T HN 0.257 nan 8.240 nan 0.000 0.447 44 L N 1.575 122.650 121.223 -0.247 0.000 2.415 44 L HA 0.694 5.032 4.340 -0.002 0.000 0.256 44 L C -0.568 176.025 176.870 -0.462 0.000 1.010 44 L CA -0.925 53.663 54.840 -0.422 0.000 0.826 44 L CB 2.781 44.455 42.059 -0.642 0.000 1.405 44 L HN 0.611 nan 8.230 nan 0.000 0.410 45 K N 1.464 121.516 120.400 -0.580 0.000 2.463 45 K HA 0.613 4.932 4.320 -0.002 0.000 0.255 45 K C -1.817 174.477 176.600 -0.510 0.000 0.942 45 K CA -0.376 55.673 56.287 -0.397 0.000 0.814 45 K CB 0.984 33.368 32.500 -0.194 0.000 1.122 45 K HN 0.343 nan 8.250 nan 0.000 0.425 46 F N 4.611 124.504 119.950 -0.094 0.000 2.450 46 F HA 0.524 5.050 4.527 -0.002 0.000 0.332 46 F C 0.162 175.970 175.800 0.013 0.000 1.093 46 F CA -0.846 57.135 58.000 -0.032 0.000 1.003 46 F CB 1.310 40.279 39.000 -0.052 0.000 1.151 46 F HN 0.222 nan 8.300 nan 0.000 0.474 47 I N 2.127 122.921 120.570 0.373 0.000 2.498 47 I HA 0.396 4.565 4.170 -0.002 0.000 0.290 47 I C -0.324 176.079 176.117 0.477 0.000 1.032 47 I CA -0.558 60.967 61.300 0.374 0.000 1.073 47 I CB 1.621 39.738 38.000 0.196 0.000 1.251 47 I HN 0.829 nan 8.210 nan 0.000 0.426 48 C N 4.090 123.702 119.300 0.520 0.000 2.289 48 C HA 0.437 4.896 4.460 -0.002 0.000 0.340 48 C C 1.751 176.872 174.990 0.218 0.000 1.152 48 C CA -0.153 59.072 59.018 0.344 0.000 1.650 48 C CB -1.088 nan 27.740 nan 0.000 2.203 48 C HN 0.893 nan 8.230 nan 0.000 0.511 49 T N -0.643 114.022 114.554 0.185 0.000 3.113 49 T HA -0.041 4.307 4.350 -0.002 0.000 0.263 49 T C 1.222 175.980 174.700 0.096 0.000 1.143 49 T CA 1.872 64.047 62.100 0.125 0.000 1.090 49 T CB -0.507 68.424 68.868 0.104 0.000 0.922 49 T HN 0.943 nan 8.240 nan 0.000 0.521 50 T N -2.306 112.310 114.554 0.104 0.000 3.054 50 T HA 0.598 4.946 4.350 -0.002 0.000 0.255 50 T C 1.209 175.950 174.700 0.069 0.000 1.035 50 T CA 0.048 62.199 62.100 0.084 0.000 0.941 50 T CB 0.077 69.007 68.868 0.104 0.000 1.026 50 T HN 0.956 nan 8.240 nan 0.000 0.533 51 G N 1.794 110.638 108.800 0.073 0.000 2.472 51 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.205 51 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.205 51 G C -1.240 173.680 174.900 0.034 0.000 1.270 51 G CA -1.067 44.064 45.100 0.052 0.000 0.974 51 G HN 0.366 nan 8.290 nan 0.000 0.542 52 K N 0.882 121.279 120.400 -0.004 0.000 2.447 52 K HA 0.244 4.563 4.320 -0.002 0.000 0.281 52 K C 0.943 177.459 176.600 -0.141 0.000 1.031 52 K CA -0.045 56.207 56.287 -0.059 0.000 1.019 52 K CB 0.261 32.713 32.500 -0.080 0.000 0.918 52 K HN 0.443 nan 8.250 nan 0.000 0.476 53 L N 5.809 126.878 121.223 -0.256 0.000 2.456 53 L HA 0.051 4.389 4.340 -0.002 0.000 0.272 53 L C -0.776 175.866 176.870 -0.379 0.000 1.189 53 L CA -1.167 53.389 54.840 -0.473 0.000 0.846 53 L CB 0.138 41.716 42.059 -0.802 0.000 1.111 53 L HN 0.430 nan 8.230 nan 0.000 0.475 54 P HA 0.017 nan 4.420 nan 0.000 0.249 54 P C -0.212 176.726 177.300 -0.604 0.000 1.229 54 P CA 0.445 63.269 63.100 -0.459 0.000 0.788 54 P CB 0.354 31.712 31.700 -0.570 0.000 1.072 55 V N -4.409 115.089 119.914 -0.694 0.000 2.876 55 V HA 0.668 4.787 4.120 -0.002 0.000 0.312 55 V C -3.208 172.579 176.094 -0.511 0.000 1.085 55 V CA -3.373 58.507 62.300 -0.699 0.000 0.945 55 V CB 1.566 33.016 31.823 -0.622 0.000 1.017 55 V HN -0.321 nan 8.190 nan 0.000 0.428 56 P HA 0.208 nan 4.420 nan 0.000 0.271 56 P C -0.064 177.204 177.300 -0.053 0.000 1.216 56 P CA 0.174 63.209 63.100 -0.108 0.000 0.776 56 P CB 0.447 32.100 31.700 -0.079 0.000 0.881 57 W N 3.747 125.089 121.300 0.069 0.000 2.321 57 W HA -0.144 4.515 4.660 -0.003 0.000 0.306 57 W C -0.683 175.883 176.519 0.079 0.000 1.217 57 W CA 1.335 58.734 57.345 0.090 0.000 1.257 57 W CB -2.268 27.328 29.460 0.226 0.000 1.145 57 W HN 0.564 nan 8.180 nan 0.000 0.509 58 P HA -0.189 nan 4.420 nan 0.000 0.219 58 P C 1.634 179.153 177.300 0.365 0.000 1.146 58 P CA 2.685 65.999 63.100 0.357 0.000 0.808 58 P CB -0.473 31.414 31.700 0.312 0.000 0.779 59 T N -3.601 111.031 114.554 0.130 0.000 3.007 59 T HA -0.044 4.305 4.350 -0.002 0.000 0.270 59 T C 1.477 176.476 174.700 0.498 0.000 1.107 59 T CA 0.898 63.169 62.100 0.285 0.000 1.118 59 T CB -0.955 68.010 68.868 0.163 0.000 0.889 59 T HN 0.080 nan 8.240 nan 0.000 0.506 60 L N 0.328 121.739 121.223 0.313 0.000 2.585 60 L HA 0.232 4.571 4.340 -0.002 0.000 0.226 60 L C 2.508 179.468 176.870 0.150 0.000 1.113 60 L CA -0.101 54.873 54.840 0.222 0.000 0.876 60 L CB -0.148 41.980 42.059 0.116 0.000 1.072 60 L HN 0.123 nan 8.230 nan 0.000 0.468 61 V N 0.530 120.535 119.914 0.152 0.000 2.282 61 V HA -0.321 3.797 4.120 -0.002 0.000 0.249 61 V C 2.800 178.920 176.094 0.043 0.000 1.057 61 V CA 2.717 64.996 62.300 -0.035 0.000 1.032 61 V CB -1.056 30.577 31.823 -0.317 0.000 0.645 61 V HN 0.674 nan 8.190 nan 0.000 0.447 62 T N -3.234 111.454 114.554 0.223 0.000 2.915 62 T HA -0.172 4.177 4.350 -0.002 0.000 0.269 62 T C 1.676 176.529 174.700 0.255 0.000 1.071 62 T CA 1.884 64.152 62.100 0.279 0.000 1.132 62 T CB -0.487 68.653 68.868 0.455 0.000 0.878 62 T HN 0.477 nan 8.240 nan 0.000 0.479 63 T N 1.674 116.361 114.554 0.223 0.000 2.894 63 T HA 0.331 4.680 4.350 -0.002 0.000 0.258 63 T C 0.944 175.708 174.700 0.106 0.000 1.043 63 T CA 0.213 62.413 62.100 0.168 0.000 1.141 63 T CB -0.257 68.695 68.868 0.140 0.000 0.873 63 T HN 0.300 nan 8.240 nan 0.000 0.449 69 Q N 0.397 120.119 119.800 -0.130 0.000 2.561 69 Q HA -0.068 4.270 4.340 -0.002 0.000 0.217 69 Q C 2.018 177.693 176.000 -0.542 0.000 0.980 69 Q CA 1.742 57.237 55.803 -0.514 0.000 0.927 69 Q CB -0.099 27.956 28.738 -1.139 0.000 0.980 69 Q HN 1.123 nan 8.270 nan 0.000 0.525 70 C N -1.862 117.251 119.300 -0.311 0.000 2.472 70 C HA 0.055 4.514 4.460 -0.002 0.000 0.278 70 C C 1.441 175.937 174.990 -0.824 0.000 1.447 70 C CA -0.400 58.315 59.018 -0.505 0.000 1.773 70 C CB -1.193 26.234 27.740 -0.522 0.000 1.793 70 C HN 0.252 nan 8.230 nan 0.000 0.544 71 F N 2.026 121.870 119.950 -0.177 0.000 2.693 71 F HA 0.253 4.778 4.527 -0.003 0.000 0.303 71 F C 1.384 177.165 175.800 -0.032 0.000 1.097 71 F CA -0.127 57.833 58.000 -0.067 0.000 1.330 71 F CB -0.417 38.594 39.000 0.018 0.000 1.067 71 F HN 0.024 nan 8.300 nan 0.000 0.565 72 S N 0.935 116.675 115.700 0.066 0.000 2.564 72 S HA 0.157 4.626 4.470 -0.002 0.000 0.278 72 S C 0.490 175.176 174.600 0.143 0.000 1.333 72 S CA -0.611 57.643 58.200 0.089 0.000 1.048 72 S CB 0.694 63.948 63.200 0.090 0.000 0.900 72 S HN 0.251 nan 8.310 nan 0.000 0.505 73 R N 2.242 122.786 120.500 0.073 0.000 2.210 73 R HA 0.166 4.505 4.340 -0.002 0.000 0.338 73 R C -1.555 174.734 176.300 -0.017 0.000 1.062 73 R CA -0.142 55.997 56.100 0.065 0.000 0.902 73 R CB 0.105 30.436 30.300 0.052 0.000 1.050 73 R HN 0.581 nan 8.270 nan 0.000 0.461 74 Y N 6.151 126.425 120.300 -0.043 0.000 2.385 74 Y HA 0.293 4.842 4.550 -0.002 0.000 0.341 74 Y C -1.714 174.125 175.900 -0.102 0.000 0.965 74 Y CA -2.247 55.805 58.100 -0.079 0.000 1.180 74 Y CB 1.352 39.766 38.460 -0.078 0.000 1.139 74 Y HN 0.594 nan 8.280 nan 0.000 0.502 75 P HA -0.064 nan 4.420 nan 0.000 0.267 75 P C 0.530 177.788 177.300 -0.071 0.000 1.200 75 P CA 0.246 63.306 63.100 -0.068 0.000 0.772 75 P CB 0.850 32.476 31.700 -0.124 0.000 0.855 76 D N 0.954 121.364 120.400 0.017 0.000 2.172 76 D HA -0.263 4.376 4.640 -0.002 0.000 0.196 76 D C 1.455 177.776 176.300 0.035 0.000 0.999 76 D CA 1.667 55.686 54.000 0.031 0.000 0.856 76 D CB -0.193 40.641 40.800 0.056 0.000 0.934 76 D HN 0.664 nan 8.370 nan 0.000 0.453 77 H N -1.827 117.261 119.070 0.030 0.000 2.546 77 H HA 0.161 4.716 4.556 -0.002 0.000 0.277 77 H C 1.379 176.750 175.328 0.071 0.000 1.004 77 H CA 0.757 56.826 56.048 0.035 0.000 1.231 77 H CB -0.108 29.670 29.762 0.026 0.000 1.382 77 H HN 0.220 nan 8.280 nan 0.000 0.580 78 M N 0.923 120.328 119.600 -0.326 0.000 2.346 78 M HA 0.132 4.611 4.480 -0.002 0.000 0.280 78 M C 1.667 177.987 176.300 0.032 0.000 1.075 78 M CA -0.085 55.155 55.300 -0.100 0.000 0.989 78 M CB 0.541 32.989 32.600 -0.254 0.000 1.447 78 M HN 0.369 nan 8.290 nan 0.000 0.511 79 K N 1.046 121.422 120.400 -0.040 0.000 2.160 79 K HA -0.210 4.109 4.320 -0.002 0.000 0.206 79 K C 1.654 178.140 176.600 -0.190 0.000 1.047 79 K CA 1.555 57.792 56.287 -0.084 0.000 0.930 79 K CB -0.411 32.049 32.500 -0.066 0.000 0.720 79 K HN 0.398 nan 8.250 nan 0.000 0.450 80 Q N 0.522 120.168 119.800 -0.256 0.000 2.515 80 Q HA -0.135 4.204 4.340 -0.002 0.000 0.212 80 Q C 0.393 176.082 176.000 -0.518 0.000 0.970 80 Q CA 1.185 56.764 55.803 -0.374 0.000 0.941 80 Q CB -0.186 28.316 28.738 -0.394 0.000 0.998 80 Q HN 0.619 nan 8.270 nan 0.000 0.518 81 H N 0.138 119.110 119.070 -0.163 0.000 2.542 81 H HA 0.213 4.767 4.556 -0.002 0.000 0.283 81 H C -0.499 174.633 175.328 -0.327 0.000 1.059 81 H CA -0.257 55.679 56.048 -0.187 0.000 1.162 81 H CB 0.628 30.250 29.762 -0.233 0.000 1.539 81 H HN 0.217 nan 8.280 nan 0.000 0.543 82 D N 0.944 121.050 120.400 -0.490 0.000 2.468 82 D HA -0.045 4.594 4.640 -0.002 0.000 0.218 82 D C 0.914 176.945 176.300 -0.447 0.000 1.155 82 D CA -0.447 53.047 54.000 -0.842 0.000 0.924 82 D CB -0.146 40.061 40.800 -0.989 0.000 1.029 82 D HN 0.071 nan 8.370 nan 0.000 0.515 83 F N 3.928 123.565 119.950 -0.522 0.000 2.113 83 F HA -0.128 4.399 4.527 -0.001 0.000 0.297 83 F C 1.340 176.878 175.800 -0.436 0.000 1.103 83 F CA 1.254 58.954 58.000 -0.500 0.000 1.248 83 F CB -0.280 38.322 39.000 -0.664 0.000 0.999 83 F HN 0.212 nan 8.300 nan 0.000 0.475 84 F N 1.313 121.026 119.950 -0.394 0.000 2.063 84 F HA -0.245 4.280 4.527 -0.003 0.000 0.298 84 F C 2.405 178.018 175.800 -0.311 0.000 1.109 84 F CA 2.083 59.840 58.000 -0.405 0.000 1.212 84 F CB -1.239 37.646 39.000 -0.192 0.000 0.973 84 F HN -0.067 nan 8.300 nan 0.000 0.480 85 K N 0.042 120.319 120.400 -0.206 0.000 2.155 85 K HA -0.079 4.239 4.320 -0.002 0.000 0.203 85 K C 2.270 178.818 176.600 -0.086 0.000 1.052 85 K CA 1.322 57.486 56.287 -0.205 0.000 0.948 85 K CB -0.385 31.926 32.500 -0.315 0.000 0.728 85 K HN 0.334 nan 8.250 nan 0.000 0.448 86 S N 0.954 116.518 115.700 -0.227 0.000 2.442 86 S HA -0.079 4.389 4.470 -0.002 0.000 0.236 86 S C 2.106 176.591 174.600 -0.191 0.000 1.007 86 S CA 0.925 59.005 58.200 -0.201 0.000 0.965 86 S CB -0.122 62.937 63.200 -0.235 0.000 0.773 86 S HN 0.263 nan 8.310 nan 0.000 0.504 87 A N 1.071 123.719 122.820 -0.286 0.000 2.167 87 A HA 0.382 4.701 4.320 -0.002 0.000 0.214 87 A C 1.054 178.652 177.584 0.025 0.000 1.151 87 A CA 0.246 52.179 52.037 -0.172 0.000 0.735 87 A CB -0.350 18.496 19.000 -0.256 0.000 0.802 87 A HN 0.488 nan 8.150 nan 0.000 0.467 88 M N 0.141 119.801 119.600 0.101 0.000 2.255 88 M HA 0.203 4.682 4.480 -0.002 0.000 0.336 88 M C -1.489 174.876 176.300 0.108 0.000 1.135 88 M CA -2.481 52.951 55.300 0.220 0.000 1.145 88 M CB 0.170 33.066 32.600 0.493 0.000 1.473 88 M HN -0.005 nan 8.290 nan 0.000 0.462 89 P HA -0.066 nan 4.420 nan 0.000 0.225 89 P C 0.441 177.841 177.300 0.166 0.000 1.156 89 P CA 1.160 64.354 63.100 0.157 0.000 0.787 89 P CB 0.238 31.918 31.700 -0.034 0.000 0.802 90 E N 0.328 120.582 120.200 0.090 0.000 2.153 90 E HA 0.106 4.455 4.350 -0.002 0.000 0.194 90 E C 1.393 178.031 176.600 0.063 0.000 0.988 90 E CA 1.125 57.565 56.400 0.067 0.000 0.811 90 E CB -0.739 28.990 29.700 0.049 0.000 0.746 90 E HN 0.350 nan 8.360 nan 0.000 0.466 91 G N -0.296 108.548 108.800 0.072 0.000 2.660 91 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.247 91 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.247 91 G C -0.976 173.986 174.900 0.103 0.000 1.328 91 G CA -0.453 44.655 45.100 0.013 0.000 0.884 91 G HN 0.318 nan 8.290 nan 0.000 0.531 92 Y N -3.212 117.142 120.300 0.091 0.000 2.588 92 Y HA 0.765 5.314 4.550 -0.001 0.000 0.343 92 Y C -0.212 175.777 175.900 0.148 0.000 1.065 92 Y CA -1.603 56.589 58.100 0.152 0.000 1.038 92 Y CB 1.232 39.847 38.460 0.260 0.000 1.297 92 Y HN 0.745 nan 8.280 nan 0.000 0.467 93 V N 2.742 122.883 119.914 0.378 0.000 2.394 93 V HA 0.366 4.485 4.120 -0.002 0.000 0.282 93 V C -0.542 175.755 176.094 0.338 0.000 1.031 93 V CA -0.523 61.930 62.300 0.255 0.000 0.881 93 V CB 1.194 33.113 31.823 0.159 0.000 0.982 93 V HN 0.842 nan 8.190 nan 0.000 0.451 94 Q N 3.876 123.859 119.800 0.305 0.000 2.341 94 Q HA 0.461 4.800 4.340 -0.002 0.000 0.268 94 Q C -0.880 175.218 176.000 0.165 0.000 1.013 94 Q CA -0.445 55.529 55.803 0.286 0.000 0.798 94 Q CB 1.411 30.380 28.738 0.385 0.000 1.253 94 Q HN 0.791 nan 8.270 nan 0.000 0.457 95 E N 3.669 123.932 120.200 0.105 0.000 2.176 95 E HA 0.439 4.788 4.350 -0.002 0.000 0.267 95 E C -1.193 175.423 176.600 0.026 0.000 0.893 95 E CA -0.684 55.750 56.400 0.057 0.000 0.761 95 E CB 1.981 31.695 29.700 0.025 0.000 1.133 95 E HN 0.351 nan 8.360 nan 0.000 0.409 96 K N 1.414 121.841 120.400 0.046 0.000 2.435 96 K HA 0.493 4.811 4.320 -0.002 0.000 0.251 96 K C -0.991 175.621 176.600 0.019 0.000 0.954 96 K CA -0.813 55.489 56.287 0.025 0.000 0.820 96 K CB 2.433 34.980 32.500 0.079 0.000 1.292 96 K HN 0.285 nan 8.250 nan 0.000 0.436 97 T N 2.408 116.954 114.554 -0.013 0.000 2.833 97 T HA 0.421 4.770 4.350 -0.002 0.000 0.297 97 T C -0.233 174.378 174.700 -0.149 0.000 1.015 97 T CA -0.533 61.562 62.100 -0.008 0.000 0.963 97 T CB 0.170 69.069 68.868 0.051 0.000 0.955 97 T HN 0.335 nan 8.240 nan 0.000 0.449 98 I N 2.986 123.430 120.570 -0.209 0.000 2.306 98 I HA 0.274 4.443 4.170 -0.002 0.000 0.288 98 I C 0.275 176.112 176.117 -0.467 0.000 1.036 98 I CA -0.454 60.514 61.300 -0.553 0.000 1.221 98 I CB 1.025 38.667 38.000 -0.597 0.000 1.385 98 I HN 0.461 nan 8.210 nan 0.000 0.472 99 S N 6.614 122.042 115.700 -0.454 0.000 2.404 99 S HA 0.451 4.920 4.470 -0.002 0.000 0.309 99 S C -0.337 174.038 174.600 -0.375 0.000 1.076 99 S CA -0.487 57.526 58.200 -0.311 0.000 1.095 99 S CB 0.067 63.153 63.200 -0.190 0.000 0.972 99 S HN 0.249 nan 8.310 nan 0.000 0.484 100 F N 2.865 122.707 119.950 -0.180 0.000 2.445 100 F HA 0.265 4.790 4.527 -0.002 0.000 0.359 100 F C 0.985 176.720 175.800 -0.109 0.000 1.101 100 F CA -0.636 57.298 58.000 -0.110 0.000 1.177 100 F CB 0.570 39.528 39.000 -0.071 0.000 1.110 100 F HN 0.365 nan 8.300 nan 0.000 0.522 101 K N 3.752 124.193 120.400 0.068 0.000 2.472 101 K HA -0.078 4.241 4.320 -0.002 0.000 0.280 101 K C -0.061 176.560 176.600 0.034 0.000 1.028 101 K CA 0.424 56.725 56.287 0.023 0.000 1.045 101 K CB 0.133 32.643 32.500 0.016 0.000 0.902 101 K HN 0.718 nan 8.250 nan 0.000 0.478 102 D N 1.734 122.132 120.400 -0.003 0.000 3.041 102 D HA -0.202 4.437 4.640 -0.002 0.000 0.220 102 D C -0.475 175.811 176.300 -0.024 0.000 1.157 102 D CA 1.393 55.385 54.000 -0.012 0.000 0.876 102 D CB -0.589 40.212 40.800 0.001 0.000 1.107 102 D HN 0.686 nan 8.370 nan 0.000 0.422 103 D N -2.127 118.244 120.400 -0.049 0.000 3.009 103 D HA 0.601 5.240 4.640 -0.002 0.000 0.318 103 D C 0.867 176.967 176.300 -0.335 0.000 1.273 103 D CA 0.206 54.128 54.000 -0.130 0.000 1.001 103 D CB 0.693 41.471 40.800 -0.037 0.000 1.411 103 D HN 0.011 nan 8.370 nan 0.000 0.577 104 G N -0.790 107.487 108.800 -0.871 0.000 2.494 104 G HA2 0.472 4.431 3.960 -0.002 0.000 0.270 104 G HA3 0.472 4.431 3.960 -0.002 0.000 0.270 104 G C -0.492 173.885 174.900 -0.872 0.000 1.423 104 G CA -0.221 44.129 45.100 -1.250 0.000 1.055 104 G HN 0.663 nan 8.290 nan 0.000 0.536 105 N N -3.142 115.215 118.700 -0.571 0.000 2.329 105 N HA 0.460 5.199 4.740 -0.002 0.000 0.282 105 N C -1.936 173.816 175.510 0.402 0.000 1.198 105 N CA -0.828 52.216 53.050 -0.011 0.000 0.790 105 N CB 1.676 40.139 38.487 -0.039 0.000 1.579 105 N HN 0.313 nan 8.380 nan 0.000 0.475 106 Y N 0.231 120.725 120.300 0.323 0.000 2.341 106 Y HA 0.499 5.049 4.550 -0.001 0.000 0.337 106 Y C -0.209 175.761 175.900 0.116 0.000 1.014 106 Y CA -0.988 57.278 58.100 0.278 0.000 1.111 106 Y CB 1.644 40.284 38.460 0.299 0.000 1.194 106 Y HN 0.354 nan 8.280 nan 0.000 0.462 107 K N 2.865 123.419 120.400 0.255 0.000 2.450 107 K HA 0.397 4.716 4.320 -0.002 0.000 0.257 107 K C -0.450 176.211 176.600 0.102 0.000 0.953 107 K CA -0.421 55.950 56.287 0.140 0.000 0.844 107 K CB 1.873 34.435 32.500 0.103 0.000 1.103 107 K HN 0.781 nan 8.250 nan 0.000 0.429 108 T N 0.228 114.837 114.554 0.091 0.000 2.888 108 T HA 0.579 4.928 4.350 -0.002 0.000 0.284 108 T C -0.237 174.499 174.700 0.061 0.000 1.017 108 T CA -0.961 61.179 62.100 0.066 0.000 1.022 108 T CB 2.136 71.055 68.868 0.086 0.000 1.013 108 T HN 0.567 nan 8.240 nan 0.000 0.465 109 R N 1.279 121.808 120.500 0.047 0.000 2.514 109 R HA 0.685 5.024 4.340 -0.002 0.000 0.296 109 R C -1.580 174.751 176.300 0.052 0.000 1.012 109 R CA -0.600 55.532 56.100 0.052 0.000 0.897 109 R CB 1.422 31.746 30.300 0.039 0.000 1.184 109 R HN 1.001 nan 8.270 nan 0.000 0.440 110 A N 3.540 126.406 122.820 0.075 0.000 2.454 110 A HA 0.537 4.856 4.320 -0.002 0.000 0.302 110 A C -1.289 176.333 177.584 0.064 0.000 1.079 110 A CA -0.745 51.333 52.037 0.067 0.000 0.731 110 A CB 1.861 20.913 19.000 0.088 0.000 1.299 110 A HN 0.774 nan 8.150 nan 0.000 0.413 111 E N 0.856 121.070 120.200 0.023 0.000 2.185 111 E HA 0.490 4.839 4.350 -0.002 0.000 0.261 111 E C -1.440 175.110 176.600 -0.083 0.000 0.879 111 E CA -0.559 55.834 56.400 -0.011 0.000 0.756 111 E CB 2.130 31.830 29.700 0.000 0.000 1.152 111 E HN 0.362 nan 8.360 nan 0.000 0.416 112 V N 4.769 124.549 119.914 -0.224 0.000 2.357 112 V HA 0.434 4.553 4.120 -0.002 0.000 0.284 112 V C -0.139 175.734 176.094 -0.369 0.000 1.018 112 V CA -0.498 61.587 62.300 -0.359 0.000 0.841 112 V CB 0.786 32.219 31.823 -0.651 0.000 0.991 112 V HN 0.662 nan 8.190 nan 0.000 0.437 113 K N 3.263 123.525 120.400 -0.230 0.000 2.615 113 K HA 0.603 4.921 4.320 -0.002 0.000 0.291 113 K C -1.583 174.926 176.600 -0.153 0.000 1.017 113 K CA -0.953 55.252 56.287 -0.138 0.000 0.882 113 K CB 1.436 33.912 32.500 -0.039 0.000 1.522 113 K HN 0.181 nan 8.250 nan 0.000 0.412 114 F N 1.415 121.346 119.950 -0.032 0.000 2.412 114 F HA 0.244 4.768 4.527 -0.004 0.000 0.348 114 F C 0.287 176.072 175.800 -0.025 0.000 1.102 114 F CA 0.107 58.087 58.000 -0.033 0.000 1.196 114 F CB 1.157 40.121 39.000 -0.060 0.000 1.144 114 F HN 0.353 nan 8.300 nan 0.000 0.541 115 E N 3.137 123.438 120.200 0.167 0.000 2.489 115 E HA 0.386 4.735 4.350 -0.002 0.000 0.232 115 E C 0.647 177.317 176.600 0.115 0.000 0.990 115 E CA 0.015 56.475 56.400 0.099 0.000 0.768 115 E CB 0.960 30.687 29.700 0.046 0.000 1.270 115 E HN 0.839 nan 8.360 nan 0.000 0.423 116 G N 3.651 112.518 108.800 0.111 0.000 2.527 116 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.262 116 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.262 116 G C 0.277 175.243 174.900 0.109 0.000 1.153 116 G CA 0.115 45.258 45.100 0.071 0.000 0.954 116 G HN 0.457 nan 8.290 nan 0.000 0.552 117 D N 1.532 121.995 120.400 0.105 0.000 2.363 117 D HA 0.265 4.904 4.640 -0.002 0.000 0.214 117 D C 0.573 177.045 176.300 0.287 0.000 1.093 117 D CA 0.920 54.996 54.000 0.127 0.000 0.837 117 D CB 0.401 41.220 40.800 0.031 0.000 0.948 117 D HN 0.329 nan 8.370 nan 0.000 0.507 118 T N 1.694 116.401 114.554 0.255 0.000 2.794 118 T HA 0.235 4.584 4.350 -0.002 0.000 0.280 118 T C -0.020 174.666 174.700 -0.025 0.000 0.987 118 T CA -0.606 61.571 62.100 0.128 0.000 0.993 118 T CB 2.167 71.069 68.868 0.056 0.000 0.939 118 T HN -0.065 nan 8.240 nan 0.000 0.449 119 L N 5.182 126.275 121.223 -0.217 0.000 2.290 119 L HA 0.535 4.874 4.340 -0.002 0.000 0.284 119 L C -0.854 175.918 176.870 -0.163 0.000 1.078 119 L CA -0.185 54.371 54.840 -0.473 0.000 0.815 119 L CB 0.664 42.509 42.059 -0.357 0.000 1.162 119 L HN 0.405 nan 8.230 nan 0.000 0.435 120 V N 5.209 125.025 119.914 -0.163 0.000 2.555 120 V HA 0.404 4.522 4.120 -0.002 0.000 0.302 120 V C -0.202 175.856 176.094 -0.060 0.000 1.038 120 V CA -0.858 61.401 62.300 -0.068 0.000 0.887 120 V CB 2.035 33.832 31.823 -0.043 0.000 0.991 120 V HN 0.792 nan 8.190 nan 0.000 0.434 121 N N 3.695 122.391 118.700 -0.006 0.000 2.569 121 N HA 0.353 5.092 4.740 -0.002 0.000 0.254 121 N C -0.633 174.895 175.510 0.030 0.000 1.004 121 N CA -0.465 52.592 53.050 0.012 0.000 0.904 121 N CB 0.896 39.420 38.487 0.063 0.000 1.165 121 N HN 0.566 nan 8.380 nan 0.000 0.513 122 R N 3.408 123.915 120.500 0.011 0.000 2.207 122 R HA 0.494 4.833 4.340 -0.002 0.000 0.334 122 R C -0.450 175.860 176.300 0.017 0.000 1.013 122 R CA -0.485 55.623 56.100 0.014 0.000 0.858 122 R CB 0.795 31.097 30.300 0.004 0.000 1.094 122 R HN 0.506 nan 8.270 nan 0.000 0.457 123 I N 1.056 121.635 120.570 0.014 0.000 2.569 123 I HA 0.310 4.479 4.170 -0.002 0.000 0.296 123 I C -0.115 175.982 176.117 -0.033 0.000 1.028 123 I CA -0.667 60.636 61.300 0.005 0.000 1.082 123 I CB 2.334 40.344 38.000 0.017 0.000 1.264 123 I HN 0.333 nan 8.210 nan 0.000 0.429 124 E N 5.391 125.571 120.200 -0.033 0.000 2.155 124 E HA 0.535 4.884 4.350 -0.002 0.000 0.264 124 E C -1.401 175.159 176.600 -0.067 0.000 0.886 124 E CA -0.672 55.691 56.400 -0.062 0.000 0.752 124 E CB 2.700 32.379 29.700 -0.035 0.000 1.133 124 E HN 0.435 nan 8.360 nan 0.000 0.414 125 L N 3.471 124.614 121.223 -0.133 0.000 2.341 125 L HA 0.530 4.869 4.340 -0.002 0.000 0.278 125 L C -1.146 175.656 176.870 -0.113 0.000 1.005 125 L CA -0.713 54.047 54.840 -0.134 0.000 0.818 125 L CB 0.999 42.922 42.059 -0.226 0.000 1.259 125 L HN 0.213 nan 8.230 nan 0.000 0.418 126 K N 3.454 123.846 120.400 -0.013 0.000 2.535 126 K HA 0.643 4.962 4.320 -0.002 0.000 0.253 126 K C -0.709 176.004 176.600 0.188 0.000 0.953 126 K CA -0.321 55.999 56.287 0.055 0.000 0.863 126 K CB 1.808 34.343 32.500 0.057 0.000 1.111 126 K HN 0.644 nan 8.250 nan 0.000 0.431 127 G N 5.016 113.971 108.800 0.258 0.000 2.368 127 G HA2 0.636 4.595 3.960 -0.002 0.000 0.320 127 G HA3 0.636 4.595 3.960 -0.002 0.000 0.320 127 G C -0.557 174.636 174.900 0.488 0.000 1.158 127 G CA -0.732 44.709 45.100 0.569 0.000 0.912 127 G HN 0.701 nan 8.290 nan 0.000 0.456 128 I N -1.173 119.665 120.570 0.447 0.000 3.042 128 I HA 0.617 4.786 4.170 -0.002 0.000 0.310 128 I C -0.399 175.761 176.117 0.071 0.000 1.117 128 I CA -1.054 60.394 61.300 0.246 0.000 1.003 128 I CB 2.527 40.602 38.000 0.124 0.000 1.228 128 I HN 0.415 nan 8.210 nan 0.000 0.443 129 D N 1.469 121.900 120.400 0.052 0.000 2.837 129 D HA -0.208 4.431 4.640 -0.002 0.000 0.230 129 D C -0.659 175.552 176.300 -0.147 0.000 1.152 129 D CA 1.161 55.129 54.000 -0.053 0.000 0.736 129 D CB -1.049 39.691 40.800 -0.101 0.000 1.084 129 D HN 0.405 nan 8.370 nan 0.000 0.429 130 F N 0.878 120.839 119.950 0.018 0.000 2.399 130 F HA 0.186 4.712 4.527 -0.002 0.000 0.342 130 F C 1.653 177.441 175.800 -0.019 0.000 1.106 130 F CA -0.203 57.785 58.000 -0.020 0.000 1.196 130 F CB 0.759 39.734 39.000 -0.042 0.000 1.163 130 F HN -0.392 nan 8.300 nan 0.000 0.547 131 K N 2.708 123.192 120.400 0.140 0.000 2.322 131 K HA 0.073 4.392 4.320 -0.002 0.000 0.283 131 K C 0.551 177.195 176.600 0.073 0.000 1.042 131 K CA -0.289 56.043 56.287 0.074 0.000 0.958 131 K CB 0.998 33.518 32.500 0.034 0.000 0.984 131 K HN 0.587 nan 8.250 nan 0.000 0.473 132 E N 1.338 121.573 120.200 0.057 0.000 2.171 132 E HA -0.211 4.137 4.350 -0.002 0.000 0.197 132 E C 0.344 176.953 176.600 0.014 0.000 0.997 132 E CA 1.535 57.961 56.400 0.043 0.000 0.810 132 E CB 0.039 29.765 29.700 0.045 0.000 0.738 132 E HN 0.563 nan 8.360 nan 0.000 0.467 133 D N -1.057 119.350 120.400 0.011 0.000 2.599 133 D HA 0.197 4.836 4.640 -0.002 0.000 0.249 133 D C 0.243 176.540 176.300 -0.005 0.000 1.313 133 D CA 0.060 54.060 54.000 0.000 0.000 0.815 133 D CB 0.336 41.141 40.800 0.007 0.000 1.077 133 D HN 0.147 nan 8.370 nan 0.000 0.492 134 G N -0.351 108.446 108.800 -0.005 0.000 2.611 134 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.273 134 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.273 134 G C 1.084 175.962 174.900 -0.037 0.000 1.305 134 G CA -0.380 44.718 45.100 -0.004 0.000 1.010 134 G HN 0.116 nan 8.290 nan 0.000 0.509 135 N N -0.825 117.853 118.700 -0.036 0.000 2.309 135 N HA -0.092 4.647 4.740 -0.002 0.000 0.182 135 N C 2.074 177.488 175.510 -0.160 0.000 1.018 135 N CA 0.793 53.806 53.050 -0.061 0.000 0.876 135 N CB -0.043 38.434 38.487 -0.018 0.000 0.972 135 N HN 0.364 nan 8.380 nan 0.000 0.434 136 I N 0.765 121.196 120.570 -0.233 0.000 2.260 136 I HA -0.071 4.098 4.170 -0.002 0.000 0.237 136 I C 2.187 177.992 176.117 -0.521 0.000 1.075 136 I CA 0.599 61.636 61.300 -0.439 0.000 1.376 136 I CB -0.462 37.157 38.000 -0.635 0.000 1.107 136 I HN -0.045 nan 8.210 nan 0.000 0.420 137 L N 0.304 121.293 121.223 -0.390 0.000 2.275 137 L HA -0.045 4.294 4.340 -0.002 0.000 0.215 137 L C 2.114 178.815 176.870 -0.283 0.000 1.119 137 L CA 1.107 55.716 54.840 -0.384 0.000 0.790 137 L CB -0.888 41.051 42.059 -0.199 0.000 0.919 137 L HN 0.417 nan 8.230 nan 0.000 0.443 138 G N -2.811 105.878 108.800 -0.184 0.000 3.042 138 G HA2 -0.052 3.906 3.960 -0.002 0.000 0.212 138 G HA3 -0.052 3.906 3.960 -0.002 0.000 0.212 138 G C 0.340 175.248 174.900 0.014 0.000 1.166 138 G CA -0.292 44.775 45.100 -0.056 0.000 0.767 138 G HN 0.532 nan 8.290 nan 0.000 0.546 139 H N -0.214 118.786 119.070 -0.117 0.000 2.672 139 H HA -0.118 4.437 4.556 -0.002 0.000 0.325 139 H C 0.685 175.981 175.328 -0.054 0.000 1.158 139 H CA 1.250 57.237 56.048 -0.102 0.000 1.134 139 H CB -1.071 28.629 29.762 -0.104 0.000 1.553 139 H HN 0.488 nan 8.280 nan 0.000 0.419 140 K N 0.610 121.017 120.400 0.013 0.000 2.372 140 K HA 0.266 4.585 4.320 -0.002 0.000 0.200 140 K C 0.782 177.404 176.600 0.037 0.000 1.022 140 K CA 0.009 56.312 56.287 0.027 0.000 1.125 140 K CB 0.991 33.497 32.500 0.011 0.000 0.855 140 K HN 0.180 nan 8.250 nan 0.000 0.524 141 L N 1.811 123.055 121.223 0.035 0.000 2.312 141 L HA 0.234 4.572 4.340 -0.002 0.000 0.281 141 L C 0.296 177.233 176.870 0.112 0.000 1.070 141 L CA -0.589 54.287 54.840 0.060 0.000 0.805 141 L CB 1.084 43.149 42.059 0.009 0.000 1.174 141 L HN 0.072 nan 8.230 nan 0.000 0.434 142 E N 0.977 121.251 120.200 0.123 0.000 2.383 142 E HA -0.032 4.317 4.350 -0.002 0.000 0.264 142 E C -0.945 175.782 176.600 0.213 0.000 1.050 142 E CA -0.191 56.301 56.400 0.153 0.000 0.896 142 E CB 0.744 30.515 29.700 0.119 0.000 0.982 142 E HN 0.333 nan 8.360 nan 0.000 0.424 143 Y N 4.688 125.048 120.300 0.100 0.000 2.623 143 Y HA 0.072 4.621 4.550 -0.002 0.000 0.341 143 Y C -0.806 175.169 175.900 0.125 0.000 1.292 143 Y CA -0.222 57.948 58.100 0.117 0.000 1.840 143 Y CB -0.914 37.596 38.460 0.082 0.000 1.865 143 Y HN 0.466 nan 8.280 nan 0.000 0.440 144 N N 0.484 119.184 118.700 0.000 0.000 3.039 144 N HA 0.396 5.135 4.740 -0.002 0.000 0.257 144 N C -2.348 173.259 175.510 0.163 0.000 1.497 144 N CA -1.026 52.038 53.050 0.022 0.000 0.861 144 N CB 1.293 39.818 38.487 0.064 0.000 1.479 144 N HN 0.077 nan 8.380 nan 0.000 0.547 145 Y N -0.681 119.627 120.300 0.014 0.000 2.482 145 Y HA 0.475 5.024 4.550 -0.001 0.000 0.334 145 Y C -1.230 174.696 175.900 0.043 0.000 1.091 145 Y CA -0.751 57.398 58.100 0.082 0.000 1.027 145 Y CB 1.811 40.318 38.460 0.079 0.000 1.306 145 Y HN 0.565 nan 8.280 nan 0.000 0.446 146 N N 1.412 120.033 118.700 -0.132 0.000 2.476 146 N HA 0.348 5.087 4.740 -0.002 0.000 0.275 146 N C -1.023 174.238 175.510 -0.415 0.000 1.190 146 N CA -0.389 52.515 53.050 -0.243 0.000 0.977 146 N CB 1.547 39.833 38.487 -0.335 0.000 1.200 146 N HN 0.474 nan 8.380 nan 0.000 0.515 147 S N 0.261 115.719 115.700 -0.404 0.000 2.513 147 S HA 0.315 4.784 4.470 -0.002 0.000 0.276 147 S C -0.581 173.693 174.600 -0.543 0.000 1.254 147 S CA -0.415 57.602 58.200 -0.305 0.000 1.053 147 S CB 0.149 63.279 63.200 -0.118 0.000 0.958 147 S HN 0.447 nan 8.310 nan 0.000 0.491 148 H N 0.772 119.851 119.070 0.015 0.000 2.907 148 H HA 0.536 5.091 4.556 -0.002 0.000 0.361 148 H C -0.635 174.632 175.328 -0.102 0.000 1.194 148 H CA -1.075 54.954 56.048 -0.030 0.000 1.152 148 H CB 1.010 30.771 29.762 -0.002 0.000 1.867 148 H HN 0.389 nan 8.280 nan 0.000 0.561 149 N N 0.656 119.328 118.700 -0.046 0.000 2.407 149 N HA 0.253 4.992 4.740 -0.002 0.000 0.277 149 N C -1.198 174.013 175.510 -0.499 0.000 0.995 149 N CA -0.488 52.363 53.050 -0.333 0.000 0.903 149 N CB 2.490 40.576 38.487 -0.668 0.000 1.218 149 N HN 0.197 nan 8.380 nan 0.000 0.487 150 V N 3.891 123.497 119.914 -0.513 0.000 2.320 150 V HA 0.211 4.329 4.120 -0.002 0.000 0.265 150 V C -0.615 175.262 176.094 -0.362 0.000 1.048 150 V CA -0.594 61.359 62.300 -0.578 0.000 0.865 150 V CB -0.782 30.592 31.823 -0.748 0.000 1.043 150 V HN 0.453 nan 8.190 nan 0.000 0.474 151 Y N 5.272 125.593 120.300 0.034 0.000 2.531 151 Y HA 0.418 4.967 4.550 -0.002 0.000 0.347 151 Y C 0.520 176.433 175.900 0.022 0.000 1.024 151 Y CA -0.210 57.920 58.100 0.050 0.000 1.306 151 Y CB 0.193 38.693 38.460 0.067 0.000 1.149 151 Y HN 0.448 nan 8.280 nan 0.000 0.527 152 I N 2.747 123.315 120.570 -0.004 0.000 2.437 152 I HA 0.461 4.630 4.170 -0.002 0.000 0.298 152 I C 0.268 176.369 176.117 -0.026 0.000 0.984 152 I CA -0.466 60.788 61.300 -0.077 0.000 1.214 152 I CB 1.960 39.777 38.000 -0.305 0.000 1.365 152 I HN 0.510 nan 8.210 nan 0.000 0.469 153 T N 3.820 118.377 114.554 0.006 0.000 2.900 153 T HA 0.690 5.038 4.350 -0.002 0.000 0.303 153 T C -0.904 173.783 174.700 -0.021 0.000 1.142 153 T CA -0.510 61.606 62.100 0.027 0.000 1.007 153 T CB 1.501 70.401 68.868 0.053 0.000 1.156 153 T HN 0.677 nan 8.240 nan 0.000 0.490 154 A N 2.311 125.125 122.820 -0.010 0.000 2.388 154 A HA 0.543 4.861 4.320 -0.002 0.000 0.257 154 A C -0.139 177.411 177.584 -0.057 0.000 1.095 154 A CA -0.207 51.798 52.037 -0.052 0.000 0.791 154 A CB 0.195 19.188 19.000 -0.012 0.000 1.029 154 A HN 0.761 nan 8.150 nan 0.000 0.489 155 D N 1.525 121.857 120.400 -0.114 0.000 2.404 155 D HA 0.250 4.889 4.640 -0.002 0.000 0.267 155 D C 0.638 176.896 176.300 -0.070 0.000 1.194 155 D CA -0.348 53.605 54.000 -0.078 0.000 0.910 155 D CB 0.460 41.200 40.800 -0.100 0.000 1.090 155 D HN 0.489 nan 8.370 nan 0.000 0.511 156 K N 1.275 121.654 120.400 -0.035 0.000 2.280 156 K HA -0.161 4.158 4.320 -0.002 0.000 0.202 156 K C 1.612 178.206 176.600 -0.010 0.000 1.047 156 K CA 0.810 57.086 56.287 -0.019 0.000 0.942 156 K CB 0.341 32.839 32.500 -0.004 0.000 0.739 156 K HN 0.407 nan 8.250 nan 0.000 0.457 157 Q N 1.126 120.919 119.800 -0.010 0.000 2.079 157 Q HA -0.106 4.233 4.340 -0.002 0.000 0.200 157 Q C 1.009 177.007 176.000 -0.003 0.000 0.974 157 Q CA 1.476 57.278 55.803 -0.002 0.000 0.840 157 Q CB 0.290 29.029 28.738 0.001 0.000 0.898 157 Q HN 0.041 nan 8.270 nan 0.000 0.430 158 K N -0.046 120.345 120.400 -0.015 0.000 2.372 158 K HA 0.082 4.401 4.320 -0.002 0.000 0.200 158 K C -0.111 176.483 176.600 -0.010 0.000 1.022 158 K CA 0.151 56.430 56.287 -0.012 0.000 1.125 158 K CB 0.541 33.025 32.500 -0.026 0.000 0.855 158 K HN 0.153 nan 8.250 nan 0.000 0.524 159 N N 0.053 118.745 118.700 -0.012 0.000 2.725 159 N HA -0.178 4.561 4.740 -0.002 0.000 0.249 159 N C -0.413 175.091 175.510 -0.009 0.000 1.103 159 N CA 1.099 54.156 53.050 0.012 0.000 0.707 159 N CB -1.013 37.507 38.487 0.055 0.000 1.043 159 N HN 0.436 nan 8.380 nan 0.000 0.553 160 G N -1.187 107.505 108.800 -0.179 0.000 3.107 160 G HA2 0.737 4.695 3.960 -0.002 0.000 0.233 160 G HA3 0.737 4.695 3.960 -0.002 0.000 0.233 160 G C -0.437 174.055 174.900 -0.680 0.000 1.168 160 G CA -0.234 44.522 45.100 -0.575 0.000 0.801 160 G HN 0.550 nan 8.290 nan 0.000 0.605 161 I N -2.984 117.074 120.570 -0.853 0.000 3.145 161 I HA 0.841 5.009 4.170 -0.002 0.000 0.313 161 I C -1.077 174.851 176.117 -0.315 0.000 1.122 161 I CA -1.195 59.777 61.300 -0.546 0.000 0.987 161 I CB 2.579 40.193 38.000 -0.643 0.000 1.236 161 I HN 0.256 nan 8.210 nan 0.000 0.453 162 K N 1.783 122.082 120.400 -0.168 0.000 2.426 162 K HA 0.864 5.183 4.320 -0.002 0.000 0.251 162 K C -1.423 175.195 176.600 0.030 0.000 0.941 162 K CA -0.971 55.269 56.287 -0.078 0.000 0.808 162 K CB 2.448 34.955 32.500 0.011 0.000 1.265 162 K HN 0.862 nan 8.250 nan 0.000 0.432 163 A N 2.492 125.376 122.820 0.106 0.000 2.422 163 A HA 0.549 4.868 4.320 -0.002 0.000 0.302 163 A C -1.316 176.517 177.584 0.415 0.000 1.041 163 A CA -0.861 51.340 52.037 0.272 0.000 0.708 163 A CB 1.023 20.222 19.000 0.331 0.000 1.257 163 A HN 0.732 nan 8.150 nan 0.000 0.414 164 N N 1.609 120.592 118.700 0.472 0.000 2.448 164 N HA 0.713 5.451 4.740 -0.002 0.000 0.279 164 N C -1.514 174.338 175.510 0.569 0.000 1.025 164 N CA 0.062 53.368 53.050 0.426 0.000 0.898 164 N CB 1.886 40.536 38.487 0.273 0.000 1.303 164 N HN 0.672 nan 8.380 nan 0.000 0.495 165 F N -0.822 119.233 119.950 0.175 0.000 2.668 165 F HA 0.579 5.105 4.527 -0.002 0.000 0.309 165 F C -1.144 174.679 175.800 0.039 0.000 1.117 165 F CA -1.182 56.890 58.000 0.119 0.000 0.951 165 F CB 1.663 40.675 39.000 0.021 0.000 1.323 165 F HN -0.114 nan 8.300 nan 0.000 0.451 166 K N 3.232 123.723 120.400 0.152 0.000 2.450 166 K HA 0.534 4.852 4.320 -0.002 0.000 0.257 166 K C -1.323 175.226 176.600 -0.086 0.000 0.953 166 K CA -0.717 55.567 56.287 -0.005 0.000 0.844 166 K CB 2.283 34.798 32.500 0.026 0.000 1.103 166 K HN 0.472 nan 8.250 nan 0.000 0.429 167 I N 3.916 124.322 120.570 -0.274 0.000 2.331 167 I HA 0.251 4.420 4.170 -0.002 0.000 0.292 167 I C 0.175 176.062 176.117 -0.384 0.000 0.998 167 I CA -0.708 60.242 61.300 -0.583 0.000 1.267 167 I CB 1.200 38.791 38.000 -0.680 0.000 1.386 167 I HN 0.501 nan 8.210 nan 0.000 0.476 168 R N 5.666 126.045 120.500 -0.201 0.000 2.246 168 R HA 0.476 4.815 4.340 -0.002 0.000 0.332 168 R C -0.694 175.493 176.300 -0.187 0.000 0.974 168 R CA -0.716 55.313 56.100 -0.118 0.000 0.837 168 R CB 0.975 31.278 30.300 0.004 0.000 1.145 168 R HN 0.440 nan 8.270 nan 0.000 0.467 169 H N 2.338 121.415 119.070 0.011 0.000 2.562 169 H HA 0.190 4.745 4.556 -0.002 0.000 0.314 169 H C -0.223 175.121 175.328 0.026 0.000 1.079 169 H CA -0.721 55.331 56.048 0.006 0.000 1.349 169 H CB 1.058 30.873 29.762 0.088 0.000 1.432 169 H HN 0.422 nan 8.280 nan 0.000 0.479 170 N N 3.642 122.422 118.700 0.133 0.000 2.452 170 N HA 0.108 4.847 4.740 -0.002 0.000 0.266 170 N C 0.408 175.978 175.510 0.100 0.000 1.175 170 N CA -0.039 53.066 53.050 0.091 0.000 0.945 170 N CB 0.854 39.381 38.487 0.065 0.000 1.063 170 N HN 0.455 nan 8.380 nan 0.000 0.472 171 I N 1.147 121.765 120.570 0.081 0.000 2.612 171 I HA 0.025 4.194 4.170 -0.002 0.000 0.295 171 I C 1.896 178.047 176.117 0.057 0.000 1.011 171 I CA -0.526 60.815 61.300 0.068 0.000 1.326 171 I CB 0.980 39.014 38.000 0.056 0.000 1.427 171 I HN 0.589 nan 8.210 nan 0.000 0.537 172 E N 2.417 122.649 120.200 0.053 0.000 2.267 172 E HA -0.260 4.089 4.350 -0.002 0.000 0.197 172 E C 0.554 177.177 176.600 0.038 0.000 0.998 172 E CA 1.416 57.845 56.400 0.048 0.000 0.830 172 E CB -0.255 29.473 29.700 0.045 0.000 0.751 172 E HN 0.784 nan 8.360 nan 0.000 0.491 173 D N -0.508 119.912 120.400 0.034 0.000 2.339 173 D HA 0.099 4.738 4.640 -0.002 0.000 0.217 173 D C 1.371 177.687 176.300 0.026 0.000 1.050 173 D CA 0.566 54.583 54.000 0.027 0.000 0.856 173 D CB 0.554 41.368 40.800 0.024 0.000 0.922 173 D HN 0.349 nan 8.370 nan 0.000 0.518 174 G N -0.508 108.311 108.800 0.031 0.000 2.213 174 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.226 174 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.226 174 G C 0.416 175.333 174.900 0.028 0.000 0.992 174 G CA 0.270 45.386 45.100 0.028 0.000 0.632 174 G HN 0.592 nan 8.290 nan 0.000 0.511 175 S N -0.686 115.032 115.700 0.031 0.000 2.661 175 S HA 0.751 5.220 4.470 -0.002 0.000 0.265 175 S C 0.496 175.121 174.600 0.042 0.000 1.225 175 S CA 0.415 58.634 58.200 0.031 0.000 0.986 175 S CB 1.286 64.504 63.200 0.030 0.000 1.008 175 S HN 1.735 nan 8.310 nan 0.000 0.565 176 V N 0.939 120.879 119.914 0.043 0.000 2.735 176 V HA 0.749 4.868 4.120 -0.002 0.000 0.310 176 V C -1.131 175.007 176.094 0.074 0.000 1.061 176 V CA -0.906 61.428 62.300 0.057 0.000 0.913 176 V CB 1.573 33.419 31.823 0.038 0.000 1.005 176 V HN 0.789 nan 8.190 nan 0.000 0.428 177 Q N 3.336 123.207 119.800 0.119 0.000 2.372 177 Q HA 0.586 4.925 4.340 -0.002 0.000 0.259 177 Q C -1.076 175.018 176.000 0.158 0.000 0.993 177 Q CA -0.450 55.452 55.803 0.165 0.000 0.854 177 Q CB 1.384 30.266 28.738 0.239 0.000 1.231 177 Q HN 1.024 nan 8.270 nan 0.000 0.462 178 L N 3.412 124.690 121.223 0.092 0.000 2.331 178 L HA 0.715 5.054 4.340 -0.002 0.000 0.278 178 L C -0.967 175.897 176.870 -0.011 0.000 1.106 178 L CA 0.244 55.094 54.840 0.017 0.000 0.824 178 L CB 0.951 43.007 42.059 -0.006 0.000 1.142 178 L HN 0.711 nan 8.230 nan 0.000 0.443 179 A N 4.906 127.653 122.820 -0.122 0.000 2.431 179 A HA 0.395 4.714 4.320 -0.002 0.000 0.318 179 A C -0.712 176.748 177.584 -0.205 0.000 1.330 179 A CA -0.701 51.131 52.037 -0.341 0.000 0.804 179 A CB -0.143 18.630 19.000 -0.379 0.000 1.135 179 A HN 0.747 nan 8.150 nan 0.000 0.483 180 D N 1.965 122.221 120.400 -0.240 0.000 2.348 180 D HA 0.224 4.863 4.640 -0.002 0.000 0.253 180 D C -0.635 175.520 176.300 -0.241 0.000 1.161 180 D CA 0.831 54.731 54.000 -0.166 0.000 0.876 180 D CB 0.681 41.393 40.800 -0.146 0.000 1.160 180 D HN 0.564 nan 8.370 nan 0.000 0.459 181 H N 1.340 120.136 119.070 -0.457 0.000 2.466 181 H HA 0.246 4.801 4.556 -0.002 0.000 0.338 181 H C -0.899 174.259 175.328 -0.283 0.000 1.091 181 H CA -0.507 55.204 56.048 -0.561 0.000 1.207 181 H CB 0.906 29.846 29.762 -1.371 0.000 1.466 181 H HN 0.304 nan 8.280 nan 0.000 0.493 182 Y N 2.714 122.910 120.300 -0.173 0.000 2.332 182 Y HA 0.297 4.846 4.550 -0.001 0.000 0.326 182 Y C -0.828 175.075 175.900 0.006 0.000 0.978 182 Y CA -0.865 57.200 58.100 -0.058 0.000 1.205 182 Y CB 1.123 39.551 38.460 -0.053 0.000 1.131 182 Y HN 0.649 nan 8.280 nan 0.000 0.462 183 Q N 4.504 124.208 119.800 -0.160 0.000 2.306 183 Q HA 0.557 4.895 4.340 -0.002 0.000 0.265 183 Q C -1.584 174.234 176.000 -0.304 0.000 1.022 183 Q CA -0.775 54.956 55.803 -0.121 0.000 0.853 183 Q CB 1.656 30.512 28.738 0.196 0.000 1.327 183 Q HN 0.815 nan 8.270 nan 0.000 0.449 184 Q N 2.264 121.940 119.800 -0.207 0.000 2.263 184 Q HA 0.406 4.745 4.340 -0.002 0.000 0.266 184 Q C -1.735 174.221 176.000 -0.074 0.000 1.002 184 Q CA -0.634 55.049 55.803 -0.199 0.000 0.790 184 Q CB 1.929 30.521 28.738 -0.243 0.000 1.272 184 Q HN 0.581 nan 8.270 nan 0.000 0.435 185 N N 0.779 119.407 118.700 -0.120 0.000 2.321 185 N HA 0.586 5.325 4.740 -0.002 0.000 0.299 185 N C -1.566 173.884 175.510 -0.100 0.000 1.048 185 N CA -0.318 52.700 53.050 -0.054 0.000 0.836 185 N CB 2.166 40.575 38.487 -0.131 0.000 1.269 185 N HN 0.282 nan 8.380 nan 0.000 0.486 186 T N 1.803 116.432 114.554 0.124 0.000 2.881 186 T HA 0.484 4.833 4.350 -0.002 0.000 0.290 186 T C -2.823 172.068 174.700 0.319 0.000 1.000 186 T CA -1.244 60.948 62.100 0.153 0.000 0.978 186 T CB 2.131 71.054 68.868 0.091 0.000 0.997 186 T HN 0.291 nan 8.240 nan 0.000 0.443 187 P HA 0.312 nan 4.420 nan 0.000 0.271 187 P C 0.429 177.837 177.300 0.180 0.000 1.216 187 P CA -0.328 62.947 63.100 0.293 0.000 0.776 187 P CB 1.177 33.016 31.700 0.232 0.000 0.881 188 I N 1.021 121.681 120.570 0.149 0.000 2.333 188 I HA 0.003 4.171 4.170 -0.002 0.000 0.246 188 I C 1.688 177.849 176.117 0.073 0.000 1.106 188 I CA 0.895 62.254 61.300 0.098 0.000 1.411 188 I CB -0.597 37.449 38.000 0.077 0.000 1.082 188 I HN 0.425 nan 8.210 nan 0.000 0.420 189 G N 0.827 109.669 108.800 0.069 0.000 2.562 189 G HA2 0.109 4.068 3.960 -0.002 0.000 0.275 189 G HA3 0.109 4.068 3.960 -0.002 0.000 0.275 189 G C -0.078 174.850 174.900 0.048 0.000 1.196 189 G CA -0.083 45.047 45.100 0.049 0.000 0.908 189 G HN 0.380 nan 8.290 nan 0.000 0.524 190 D N -0.928 119.493 120.400 0.035 0.000 2.342 190 D HA 0.201 4.840 4.640 -0.002 0.000 0.221 190 D C 1.103 177.417 176.300 0.024 0.000 1.101 190 D CA -0.154 53.865 54.000 0.031 0.000 0.837 190 D CB 0.056 40.871 40.800 0.025 0.000 0.938 190 D HN 0.481 nan 8.370 nan 0.000 0.508 191 G N 1.071 109.883 108.800 0.020 0.000 2.507 191 G HA2 0.467 4.425 3.960 -0.002 0.000 0.271 191 G HA3 0.467 4.425 3.960 -0.002 0.000 0.271 191 G C -2.131 172.775 174.900 0.010 0.000 1.189 191 G CA -1.219 43.887 45.100 0.010 0.000 0.859 191 G HN 0.079 nan 8.290 nan 0.000 0.542 192 P HA 0.238 nan 4.420 nan 0.000 0.271 192 P C -0.089 177.204 177.300 -0.011 0.000 1.216 192 P CA -0.035 63.066 63.100 0.002 0.000 0.771 192 P CB 1.239 32.935 31.700 -0.006 0.000 0.864 193 V N 1.194 121.113 119.914 0.007 0.000 3.019 193 V HA 0.528 4.647 4.120 -0.002 0.000 0.317 193 V C -0.115 175.987 176.094 0.014 0.000 1.094 193 V CA -1.355 60.939 62.300 -0.010 0.000 1.000 193 V CB 1.639 33.497 31.823 0.058 0.000 1.060 193 V HN 0.287 nan 8.190 nan 0.000 0.443 194 L N 2.792 124.007 121.223 -0.013 0.000 2.281 194 L HA 0.367 4.706 4.340 -0.002 0.000 0.285 194 L C -0.705 176.211 176.870 0.078 0.000 1.074 194 L CA -0.511 54.321 54.840 -0.014 0.000 0.817 194 L CB 1.155 43.151 42.059 -0.105 0.000 1.168 194 L HN 0.422 nan 8.230 nan 0.000 0.434 195 L N 6.798 128.051 121.223 0.049 0.000 2.259 195 L HA 0.428 4.767 4.340 -0.002 0.000 0.288 195 L C -1.674 175.245 176.870 0.082 0.000 1.051 195 L CA -1.738 53.132 54.840 0.050 0.000 0.824 195 L CB 0.499 42.575 42.059 0.029 0.000 1.206 195 L HN 0.378 nan 8.230 nan 0.000 0.429 196 P HA 0.253 nan 4.420 nan 0.000 0.278 196 P C -0.705 176.729 177.300 0.224 0.000 1.258 196 P CA -0.597 62.670 63.100 0.277 0.000 0.811 196 P CB 1.572 33.459 31.700 0.312 0.000 1.063 197 D N 0.305 120.822 120.400 0.195 0.000 2.387 197 D HA 0.165 4.804 4.640 -0.002 0.000 0.251 197 D C 0.140 176.514 176.300 0.123 0.000 1.141 197 D CA -0.151 53.888 54.000 0.066 0.000 0.987 197 D CB 0.200 40.959 40.800 -0.068 0.000 1.116 197 D HN 0.238 nan 8.370 nan 0.000 0.491 198 N N 1.798 120.561 118.700 0.105 0.000 2.411 198 N HA 0.038 4.777 4.740 -0.002 0.000 0.265 198 N C 0.102 175.735 175.510 0.203 0.000 1.266 198 N CA 0.521 53.655 53.050 0.140 0.000 0.889 198 N CB 0.077 38.628 38.487 0.108 0.000 1.069 198 N HN 0.463 nan 8.380 nan 0.000 0.476 199 H N -0.357 118.767 119.070 0.090 0.000 2.905 199 H HA 0.430 4.985 4.556 -0.002 0.000 0.280 199 H C -1.310 174.113 175.328 0.158 0.000 1.445 199 H CA -0.866 55.221 56.048 0.064 0.000 1.165 199 H CB 0.777 30.484 29.762 -0.091 0.000 1.857 199 H HN 0.486 nan 8.280 nan 0.000 0.567 200 Y N -0.472 119.775 120.300 -0.088 0.000 2.581 200 Y HA 0.682 5.231 4.550 -0.002 0.000 0.345 200 Y C -1.691 174.085 175.900 -0.207 0.000 1.036 200 Y CA -1.481 56.448 58.100 -0.284 0.000 1.042 200 Y CB 1.632 39.808 38.460 -0.473 0.000 1.289 200 Y HN 0.490 nan 8.280 nan 0.000 0.471 201 L N 2.818 123.977 121.223 -0.105 0.000 2.305 201 L HA 0.468 4.807 4.340 -0.002 0.000 0.284 201 L C -0.036 176.808 176.870 -0.044 0.000 1.013 201 L CA -0.876 53.884 54.840 -0.134 0.000 0.819 201 L CB 1.875 43.844 42.059 -0.149 0.000 1.227 201 L HN 0.809 nan 8.230 nan 0.000 0.417 202 S N 2.252 117.952 115.700 -0.001 0.000 2.439 202 S HA 0.454 4.923 4.470 -0.002 0.000 0.282 202 S C 0.013 174.627 174.600 0.023 0.000 1.170 202 S CA -0.525 57.711 58.200 0.060 0.000 1.054 202 S CB 0.373 63.631 63.200 0.097 0.000 0.956 202 S HN 0.671 nan 8.310 nan 0.000 0.490 203 T N 3.059 117.631 114.554 0.029 0.000 2.856 203 T HA 0.725 5.073 4.350 -0.002 0.000 0.283 203 T C -1.102 173.656 174.700 0.097 0.000 1.008 203 T CA -0.909 61.227 62.100 0.060 0.000 0.997 203 T CB 1.543 70.443 68.868 0.053 0.000 0.992 203 T HN 0.501 nan 8.240 nan 0.000 0.454 204 Q N 1.241 121.120 119.800 0.131 0.000 2.285 204 Q HA 0.658 4.996 4.340 -0.002 0.000 0.269 204 Q C -1.282 174.813 176.000 0.157 0.000 1.030 204 Q CA -0.495 55.397 55.803 0.148 0.000 0.788 204 Q CB 2.641 31.475 28.738 0.161 0.000 1.266 204 Q HN 0.815 nan 8.270 nan 0.000 0.438 205 S N 0.838 116.629 115.700 0.153 0.000 2.557 205 S HA 0.913 5.382 4.470 -0.002 0.000 0.291 205 S C -1.231 173.420 174.600 0.085 0.000 1.116 205 S CA -0.853 57.388 58.200 0.068 0.000 0.992 205 S CB 1.730 64.873 63.200 -0.096 0.000 1.028 205 S HN 0.617 nan 8.310 nan 0.000 0.484 206 A N 3.442 126.283 122.820 0.035 0.000 2.319 206 A HA 0.781 5.100 4.320 -0.002 0.000 0.310 206 A C -0.781 176.782 177.584 -0.035 0.000 1.152 206 A CA -0.646 51.407 52.037 0.028 0.000 0.783 206 A CB 0.411 19.447 19.000 0.060 0.000 1.184 206 A HN 0.795 nan 8.150 nan 0.000 0.474 207 L N 2.424 123.590 121.223 -0.093 0.000 2.325 207 L HA 0.769 5.108 4.340 -0.002 0.000 0.278 207 L C 0.488 177.322 176.870 -0.059 0.000 1.023 207 L CA -0.392 54.322 54.840 -0.211 0.000 0.811 207 L CB 1.888 43.568 42.059 -0.633 0.000 1.249 207 L HN 0.910 nan 8.230 nan 0.000 0.431 208 S N 1.144 116.901 115.700 0.094 0.000 2.688 208 S HA 0.687 5.155 4.470 -0.002 0.000 0.275 208 S C -1.342 173.374 174.600 0.193 0.000 1.175 208 S CA -1.155 57.170 58.200 0.208 0.000 0.818 208 S CB 2.478 65.737 63.200 0.099 0.000 1.157 208 S HN 0.364 nan 8.310 nan 0.000 0.482 209 K N 0.653 121.120 120.400 0.112 0.000 2.340 209 K HA 0.548 4.867 4.320 -0.002 0.000 0.244 209 K C -1.662 175.067 176.600 0.214 0.000 0.973 209 K CA -0.556 55.781 56.287 0.083 0.000 0.828 209 K CB 1.701 34.184 32.500 -0.028 0.000 1.226 209 K HN 0.802 nan 8.250 nan 0.000 0.437 210 D N 2.722 123.387 120.400 0.442 0.000 2.359 210 D HA 0.180 4.819 4.640 -0.002 0.000 0.230 210 D C -1.411 174.921 176.300 0.054 0.000 1.118 210 D CA -2.185 51.885 54.000 0.116 0.000 0.844 210 D CB 1.210 41.971 40.800 -0.065 0.000 1.059 210 D HN 0.080 nan 8.370 nan 0.000 0.493 211 P HA -0.130 nan 4.420 nan 0.000 0.221 211 P C 0.321 177.611 177.300 -0.016 0.000 1.145 211 P CA 0.759 63.869 63.100 0.016 0.000 0.795 211 P CB 0.469 32.176 31.700 0.012 0.000 0.775 212 N N -0.388 118.283 118.700 -0.048 0.000 2.280 212 N HA 0.008 4.747 4.740 -0.002 0.000 0.192 212 N C 0.376 175.825 175.510 -0.101 0.000 1.109 212 N CA 0.294 53.307 53.050 -0.061 0.000 0.855 212 N CB 0.183 38.637 38.487 -0.055 0.000 0.974 212 N HN 0.232 nan 8.380 nan 0.000 0.482 213 E N 1.024 121.116 120.200 -0.179 0.000 2.146 213 E HA 0.198 4.546 4.350 -0.002 0.000 0.282 213 E C 0.410 176.915 176.600 -0.159 0.000 0.989 213 E CA -0.068 56.163 56.400 -0.283 0.000 0.799 213 E CB 1.129 30.404 29.700 -0.709 0.000 1.088 213 E HN -0.122 nan 8.360 nan 0.000 0.397 214 K N 2.730 123.082 120.400 -0.080 0.000 2.284 214 K HA 0.186 4.505 4.320 -0.002 0.000 0.198 214 K C 0.231 176.853 176.600 0.037 0.000 1.048 214 K CA 0.170 56.452 56.287 -0.008 0.000 0.987 214 K CB 0.361 32.856 32.500 -0.008 0.000 0.800 214 K HN 0.367 nan 8.250 nan 0.000 0.486 215 R N 1.475 121.995 120.500 0.033 0.000 2.615 215 R HA 0.024 4.362 4.340 -0.002 0.000 0.270 215 R C -0.287 176.153 176.300 0.234 0.000 1.081 215 R CA -0.451 55.710 56.100 0.102 0.000 1.154 215 R CB 0.326 30.677 30.300 0.085 0.000 1.063 215 R HN -0.027 nan 8.270 nan 0.000 0.519 216 D N 2.185 122.740 120.400 0.259 0.000 2.401 216 D HA -0.017 4.622 4.640 -0.002 0.000 0.254 216 D C -0.461 176.172 176.300 0.556 0.000 1.192 216 D CA 0.647 54.873 54.000 0.376 0.000 0.885 216 D CB 0.316 41.297 40.800 0.302 0.000 1.147 216 D HN 0.516 nan 8.370 nan 0.000 0.478 217 H N 1.677 120.877 119.070 0.217 0.000 2.966 217 H HA 0.586 5.140 4.556 -0.002 0.000 0.330 217 H C -1.519 173.364 175.328 -0.741 0.000 1.292 217 H CA -1.213 54.753 56.048 -0.137 0.000 1.127 217 H CB 1.040 30.757 29.762 -0.076 0.000 1.863 217 H HN 0.409 nan 8.280 nan 0.000 0.543 218 M N 2.122 121.209 119.600 -0.855 0.000 2.238 218 M HA 0.385 4.864 4.480 -0.002 0.000 0.278 218 M C -2.100 174.118 176.300 -0.136 0.000 1.040 218 M CA -0.723 54.184 55.300 -0.655 0.000 0.969 218 M CB 1.883 33.894 32.600 -0.983 0.000 1.694 218 M HN 0.383 nan 8.290 nan 0.000 0.472 219 V N 5.381 125.275 119.914 -0.033 0.000 2.370 219 V HA 0.533 4.651 4.120 -0.002 0.000 0.279 219 V C -0.848 175.249 176.094 0.005 0.000 1.029 219 V CA -0.687 61.615 62.300 0.004 0.000 0.870 219 V CB 1.426 33.269 31.823 0.034 0.000 0.984 219 V HN 0.733 nan 8.190 nan 0.000 0.451 220 L N 6.593 127.822 121.223 0.010 0.000 2.356 220 L HA 0.731 5.070 4.340 -0.002 0.000 0.277 220 L C -1.066 175.768 176.870 -0.060 0.000 0.996 220 L CA -0.498 54.346 54.840 0.008 0.000 0.822 220 L CB 1.653 43.802 42.059 0.150 0.000 1.256 220 L HN 0.606 nan 8.230 nan 0.000 0.413 221 L N 4.733 125.910 121.223 -0.077 0.000 2.319 221 L HA 0.637 4.975 4.340 -0.002 0.000 0.281 221 L C -0.899 175.871 176.870 -0.168 0.000 1.005 221 L CA 0.157 54.912 54.840 -0.142 0.000 0.828 221 L CB 1.336 43.357 42.059 -0.063 0.000 1.227 221 L HN 0.814 nan 8.230 nan 0.000 0.415 222 E N 4.071 124.083 120.200 -0.313 0.000 2.293 222 E HA 0.492 4.840 4.350 -0.002 0.000 0.270 222 E C -1.875 174.440 176.600 -0.474 0.000 0.879 222 E CA -0.636 55.616 56.400 -0.247 0.000 0.756 222 E CB 1.516 31.133 29.700 -0.139 0.000 1.208 222 E HN 0.545 nan 8.360 nan 0.000 0.428 223 F N 2.745 122.704 119.950 0.015 0.000 2.499 223 F HA 0.392 4.918 4.527 -0.001 0.000 0.333 223 F C -0.678 175.130 175.800 0.014 0.000 1.138 223 F CA -0.754 57.261 58.000 0.026 0.000 0.945 223 F CB 1.865 40.882 39.000 0.028 0.000 1.181 223 F HN 0.123 nan 8.300 nan 0.000 0.435 224 V N 2.582 122.591 119.914 0.159 0.000 2.487 224 V HA 0.616 4.735 4.120 -0.002 0.000 0.298 224 V C -0.472 175.648 176.094 0.043 0.000 1.028 224 V CA -0.554 61.786 62.300 0.067 0.000 0.860 224 V CB 1.976 33.802 31.823 0.006 0.000 0.991 224 V HN 0.769 nan 8.190 nan 0.000 0.427 225 T N 3.558 118.103 114.554 -0.015 0.000 2.881 225 T HA 0.711 5.060 4.350 -0.002 0.000 0.290 225 T C -0.010 174.560 174.700 -0.216 0.000 1.000 225 T CA -0.352 61.698 62.100 -0.084 0.000 0.978 225 T CB 1.822 70.670 68.868 -0.033 0.000 0.997 225 T HN 0.926 nan 8.240 nan 0.000 0.443 226 A N 2.210 124.795 122.820 -0.391 0.000 2.354 226 A HA 0.905 5.224 4.320 -0.002 0.000 0.269 226 A C 0.234 177.548 177.584 -0.450 0.000 1.109 226 A CA -0.333 51.371 52.037 -0.554 0.000 0.800 226 A CB 0.187 18.480 19.000 -1.178 0.000 1.045 226 A HN 1.247 nan 8.150 nan 0.000 0.489 227 A N 0.123 122.601 122.820 -0.569 0.000 2.568 227 A HA 0.829 5.148 4.320 -0.002 0.000 0.291 227 A C 0.572 177.724 177.584 -0.721 0.000 1.159 227 A CA -0.020 51.655 52.037 -0.603 0.000 0.679 227 A CB 0.306 18.926 19.000 -0.634 0.000 1.285 227 A HN 2.589 nan 8.150 nan 0.000 0.428 228 G N -1.431 107.146 108.800 -0.371 0.000 2.253 228 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.209 228 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.209 228 G C 0.082 174.996 174.900 0.023 0.000 0.997 228 G CA 0.294 45.328 45.100 -0.110 0.000 0.640 228 G HN 1.043 nan 8.290 nan 0.000 0.496 229 I N 0.000 120.568 120.570 -0.004 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.328 61.300 0.046 0.000 1.566 229 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494