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 2qle_1_D DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPWPTLVTT FXXXVQCFSR YPDHMKRHDF FKSAMPEGYV QERTIFFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NYNSHNVYIM DATA SEQUENCE ADKQKNGIKV NFKIRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLST DATA SEQUENCE QVALSKDPNE KRDHMVLLEF VTAAGITH 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 4 G C 0.000 175.010 174.900 0.183 0.000 0.946 4 G CA 0.000 45.158 45.100 0.097 0.000 0.502 5 E N 0.750 121.003 120.200 0.088 0.000 2.095 5 E HA -0.282 4.068 4.350 0.001 0.000 0.212 5 E C 2.812 179.498 176.600 0.144 0.000 1.044 5 E CA 3.613 60.069 56.400 0.092 0.000 0.857 5 E CB -0.902 28.802 29.700 0.007 0.000 0.764 5 E HN 0.936 nan 8.360 nan 0.000 0.462 6 E N 0.122 120.359 120.200 0.061 0.000 2.267 6 E HA -0.088 4.263 4.350 0.001 0.000 0.197 6 E C 2.114 178.709 176.600 -0.009 0.000 0.998 6 E CA 1.506 57.921 56.400 0.024 0.000 0.830 6 E CB -0.891 28.799 29.700 -0.016 0.000 0.751 6 E HN 0.616 nan 8.360 nan 0.000 0.491 7 L N -1.777 119.417 121.223 -0.049 0.000 2.551 7 L HA 0.112 4.453 4.340 0.001 0.000 0.228 7 L C 1.312 177.950 176.870 -0.386 0.000 1.153 7 L CA 0.600 55.266 54.840 -0.291 0.000 0.851 7 L CB -0.008 41.728 42.059 -0.538 0.000 0.959 7 L HN 0.290 nan 8.230 nan 0.000 0.451 8 F N -1.431 118.547 119.950 0.046 0.000 2.688 8 F HA 0.050 4.577 4.527 0.001 0.000 0.310 8 F C 2.278 178.129 175.800 0.084 0.000 1.098 8 F CA 0.201 58.251 58.000 0.084 0.000 1.228 8 F CB -0.118 38.894 39.000 0.020 0.000 1.042 8 F HN -0.006 nan 8.300 nan 0.000 0.557 9 T N -2.486 112.166 114.554 0.163 0.000 2.915 9 T HA 0.147 4.498 4.350 0.001 0.000 0.269 9 T C 1.272 176.042 174.700 0.117 0.000 1.071 9 T CA 0.984 63.153 62.100 0.115 0.000 1.132 9 T CB -0.326 68.580 68.868 0.062 0.000 0.878 9 T HN 0.191 nan 8.240 nan 0.000 0.479 10 G N 0.375 109.247 108.800 0.121 0.000 3.107 10 G HA2 0.568 4.529 3.960 0.001 0.000 0.232 10 G HA3 0.568 4.529 3.960 0.001 0.000 0.232 10 G C -1.002 174.000 174.900 0.170 0.000 1.339 10 G CA -0.768 44.409 45.100 0.129 0.000 1.033 10 G HN 0.231 nan 8.290 nan 0.000 0.567 11 V N -0.018 119.978 119.914 0.136 0.000 2.572 11 V HA 0.371 4.492 4.120 0.001 0.000 0.291 11 V C -0.087 176.078 176.094 0.119 0.000 1.039 11 V CA -0.118 62.256 62.300 0.123 0.000 1.055 11 V CB 1.048 32.910 31.823 0.065 0.000 0.969 11 V HN 0.380 nan 8.190 nan 0.000 0.482 12 V N 7.077 127.085 119.914 0.156 0.000 2.531 12 V HA 0.391 4.512 4.120 0.001 0.000 0.301 12 V C -2.424 173.713 176.094 0.073 0.000 1.034 12 V CA -1.983 60.417 62.300 0.167 0.000 0.865 12 V CB 2.031 34.037 31.823 0.305 0.000 0.995 12 V HN 0.706 nan 8.190 nan 0.000 0.424 13 P HA 0.384 nan 4.420 nan 0.000 0.269 13 P C -0.753 176.530 177.300 -0.029 0.000 1.209 13 P CA 0.162 63.247 63.100 -0.026 0.000 0.776 13 P CB 0.719 32.412 31.700 -0.012 0.000 0.876 14 I N 0.317 120.837 120.570 -0.084 0.000 2.730 14 I HA 0.682 4.853 4.170 0.001 0.000 0.298 14 I C -0.065 176.007 176.117 -0.075 0.000 1.089 14 I CA -1.033 60.227 61.300 -0.066 0.000 1.041 14 I CB 1.876 39.803 38.000 -0.121 0.000 1.235 14 I HN 0.094 nan 8.210 nan 0.000 0.423 15 L N 5.330 126.531 121.223 -0.037 0.000 2.422 15 L HA 0.969 5.309 4.340 0.001 0.000 0.264 15 L C -1.129 175.756 176.870 0.025 0.000 0.984 15 L CA -0.691 54.130 54.840 -0.030 0.000 0.819 15 L CB 1.908 43.956 42.059 -0.018 0.000 1.330 15 L HN 0.365 nan 8.230 nan 0.000 0.410 16 V N 1.047 120.991 119.914 0.050 0.000 2.876 16 V HA 0.876 4.996 4.120 0.001 0.000 0.312 16 V C -0.857 175.332 176.094 0.158 0.000 1.085 16 V CA -0.805 61.589 62.300 0.157 0.000 0.945 16 V CB 1.922 33.934 31.823 0.314 0.000 1.017 16 V HN 0.971 nan 8.190 nan 0.000 0.428 17 E N 3.289 123.597 120.200 0.180 0.000 2.290 17 E HA 0.634 4.985 4.350 0.001 0.000 0.274 17 E C -1.499 175.219 176.600 0.197 0.000 0.889 17 E CA -0.505 55.993 56.400 0.164 0.000 0.760 17 E CB 3.223 32.984 29.700 0.101 0.000 1.206 17 E HN 0.620 nan 8.360 nan 0.000 0.419 18 L N 1.893 123.248 121.223 0.221 0.000 2.431 18 L HA 0.538 4.879 4.340 0.001 0.000 0.266 18 L C -1.460 175.453 176.870 0.071 0.000 0.978 18 L CA -0.395 54.554 54.840 0.182 0.000 0.822 18 L CB 1.907 44.173 42.059 0.345 0.000 1.310 18 L HN 0.325 nan 8.230 nan 0.000 0.409 19 D N 3.526 123.897 120.400 -0.049 0.000 2.629 19 D HA 0.617 5.258 4.640 0.001 0.000 0.250 19 D C -0.728 175.365 176.300 -0.344 0.000 1.126 19 D CA -0.212 53.690 54.000 -0.164 0.000 0.852 19 D CB 2.440 43.184 40.800 -0.092 0.000 1.335 19 D HN 0.764 nan 8.370 nan 0.000 0.518 20 G N 0.644 109.005 108.800 -0.732 0.000 2.680 20 G HA2 0.511 4.472 3.960 0.001 0.000 0.290 20 G HA3 0.511 4.472 3.960 0.001 0.000 0.290 20 G C -1.669 172.725 174.900 -0.842 0.000 1.355 20 G CA -0.433 44.106 45.100 -0.934 0.000 0.903 20 G HN 0.356 nan 8.290 nan 0.000 0.474 21 D N -0.643 119.480 120.400 -0.462 0.000 2.764 21 D HA 0.435 5.076 4.640 0.001 0.000 0.227 21 D C -1.355 174.925 176.300 -0.032 0.000 1.347 21 D CA -0.303 53.584 54.000 -0.189 0.000 0.953 21 D CB 1.885 42.607 40.800 -0.129 0.000 1.476 21 D HN 0.285 nan 8.370 nan 0.000 0.585 22 V N 4.723 124.705 119.914 0.113 0.000 2.443 22 V HA 0.369 4.490 4.120 0.001 0.000 0.293 22 V C 0.337 176.524 176.094 0.155 0.000 1.021 22 V CA -0.798 61.586 62.300 0.140 0.000 0.848 22 V CB 1.293 33.163 31.823 0.080 0.000 0.998 22 V HN 0.734 nan 8.190 nan 0.000 0.424 23 N N 3.840 122.617 118.700 0.128 0.000 2.713 23 N HA -0.231 4.510 4.740 0.001 0.000 0.251 23 N C 1.120 176.497 175.510 -0.222 0.000 1.117 23 N CA 2.190 55.262 53.050 0.037 0.000 0.770 23 N CB -1.003 37.569 38.487 0.142 0.000 1.137 23 N HN 1.456 nan 8.380 nan 0.000 0.566 24 G N -2.419 106.273 108.800 -0.180 0.000 2.238 24 G HA2 -0.280 3.681 3.960 0.001 0.000 0.217 24 G HA3 -0.280 3.681 3.960 0.001 0.000 0.217 24 G C -0.293 174.470 174.900 -0.228 0.000 0.996 24 G CA 0.091 45.056 45.100 -0.225 0.000 0.632 24 G HN 0.681 nan 8.290 nan 0.000 0.503 25 H N 1.756 120.853 119.070 0.046 0.000 2.742 25 H HA 0.570 5.127 4.556 0.001 0.000 0.302 25 H C 0.247 175.638 175.328 0.104 0.000 1.069 25 H CA 0.308 56.400 56.048 0.073 0.000 1.446 25 H CB 0.861 30.671 29.762 0.079 0.000 1.462 25 H HN 0.188 nan 8.280 nan 0.000 0.499 26 K N 3.546 124.037 120.400 0.152 0.000 2.143 26 K HA 0.554 4.875 4.320 0.001 0.000 0.272 26 K C -0.628 176.061 176.600 0.148 0.000 1.001 26 K CA -0.795 55.508 56.287 0.026 0.000 0.915 26 K CB 0.592 33.081 32.500 -0.019 0.000 1.047 26 K HN 0.648 nan 8.250 nan 0.000 0.458 27 F N -2.531 117.414 119.950 -0.009 0.000 2.713 27 F HA 0.778 5.306 4.527 0.001 0.000 0.311 27 F C -0.628 175.174 175.800 0.004 0.000 1.141 27 F CA -1.048 56.947 58.000 -0.009 0.000 0.939 27 F CB 1.415 40.386 39.000 -0.048 0.000 1.325 27 F HN 0.401 nan 8.300 nan 0.000 0.453 28 S N 0.749 116.613 115.700 0.273 0.000 2.541 28 S HA 0.830 5.301 4.470 0.001 0.000 0.280 28 S C -1.421 173.361 174.600 0.303 0.000 1.112 28 S CA -0.774 57.536 58.200 0.185 0.000 0.925 28 S CB 2.135 65.395 63.200 0.102 0.000 1.067 28 S HN 0.636 nan 8.310 nan 0.000 0.479 29 V N 1.718 121.823 119.914 0.319 0.000 2.789 29 V HA 0.899 5.020 4.120 0.001 0.000 0.311 29 V C 0.056 176.316 176.094 0.278 0.000 1.073 29 V CA -0.499 62.020 62.300 0.366 0.000 0.921 29 V CB 1.640 33.786 31.823 0.539 0.000 1.009 29 V HN 1.077 nan 8.190 nan 0.000 0.426 30 S N 1.517 117.348 115.700 0.220 0.000 2.513 30 S HA 0.960 5.430 4.470 0.001 0.000 0.299 30 S C -0.058 174.587 174.600 0.075 0.000 1.087 30 S CA -0.204 58.076 58.200 0.134 0.000 1.012 30 S CB 1.975 nan 63.200 nan 0.000 1.044 30 S HN 1.259 nan 8.310 nan 0.000 0.485 31 G N 0.322 109.110 108.800 -0.020 0.000 2.690 31 G HA2 0.765 4.725 3.960 0.001 0.000 0.291 31 G HA3 0.765 4.725 3.960 0.001 0.000 0.291 31 G C -1.340 173.368 174.900 -0.319 0.000 1.403 31 G CA -0.549 44.352 45.100 -0.332 0.000 0.864 31 G HN 1.033 nan 8.290 nan 0.000 0.480 32 E N -1.139 118.795 120.200 -0.442 0.000 2.423 32 E HA 0.783 5.134 4.350 0.001 0.000 0.280 32 E C -0.108 176.296 176.600 -0.327 0.000 1.030 32 E CA -0.666 55.560 56.400 -0.291 0.000 0.812 32 E CB 1.728 31.313 29.700 -0.191 0.000 1.313 32 E HN 1.619 nan 8.360 nan 0.000 0.456 33 G N 0.388 109.042 108.800 -0.243 0.000 2.452 33 G HA2 0.375 4.336 3.960 0.001 0.000 0.224 33 G HA3 0.375 4.336 3.960 0.001 0.000 0.224 33 G C -1.686 173.088 174.900 -0.210 0.000 1.208 33 G CA -0.095 44.861 45.100 -0.240 0.000 0.946 33 G HN 0.908 nan 8.290 nan 0.000 0.481 34 E N -1.094 118.958 120.200 -0.245 0.000 2.412 34 E HA 0.633 4.984 4.350 0.001 0.000 0.279 34 E C -0.624 175.741 176.600 -0.390 0.000 0.984 34 E CA -0.630 55.621 56.400 -0.249 0.000 0.788 34 E CB 1.732 31.340 29.700 -0.153 0.000 1.277 34 E HN 1.367 nan 8.360 nan 0.000 0.455 35 G N 0.577 109.071 108.800 -0.510 0.000 2.574 35 G HA2 0.498 4.459 3.960 0.001 0.000 0.299 35 G HA3 0.498 4.459 3.960 0.001 0.000 0.299 35 G C -1.598 173.254 174.900 -0.080 0.000 1.298 35 G CA -0.491 44.174 45.100 -0.725 0.000 0.952 35 G HN 0.441 nan 8.290 nan 0.000 0.477 36 D N 0.573 121.054 120.400 0.135 0.000 2.429 36 D HA 0.418 5.059 4.640 0.001 0.000 0.255 36 D C 1.227 177.759 176.300 0.387 0.000 1.257 36 D CA 0.047 54.236 54.000 0.316 0.000 0.890 36 D CB 1.069 42.030 40.800 0.269 0.000 1.267 36 D HN 0.416 nan 8.370 nan 0.000 0.521 37 A N 1.785 124.903 122.820 0.496 0.000 2.032 37 A HA -0.192 4.128 4.320 0.001 0.000 0.221 37 A C 2.025 179.709 177.584 0.166 0.000 1.165 37 A CA 1.932 54.172 52.037 0.339 0.000 0.645 37 A CB -0.490 18.674 19.000 0.273 0.000 0.807 37 A HN 0.517 nan 8.150 nan 0.000 0.453 38 T N -1.504 113.099 114.554 0.082 0.000 2.778 38 T HA -0.179 4.172 4.350 0.001 0.000 0.269 38 T C 1.008 175.446 174.700 -0.437 0.000 1.050 38 T CA 1.937 63.897 62.100 -0.234 0.000 1.137 38 T CB -0.389 68.231 68.868 -0.413 0.000 0.860 38 T HN 0.726 nan 8.240 nan 0.000 0.468 39 Y N -0.621 119.779 120.300 0.166 0.000 2.500 39 Y HA 0.444 4.995 4.550 0.001 0.000 0.246 39 Y C 1.647 177.701 175.900 0.257 0.000 1.146 39 Y CA -0.445 57.773 58.100 0.197 0.000 1.230 39 Y CB 0.279 38.879 38.460 0.233 0.000 1.214 39 Y HN 0.191 nan 8.280 nan 0.000 0.526 40 G N 1.558 110.537 108.800 0.298 0.000 2.221 40 G HA2 -0.349 3.612 3.960 0.001 0.000 0.265 40 G HA3 -0.349 3.612 3.960 0.001 0.000 0.265 40 G C 0.063 175.103 174.900 0.234 0.000 1.041 40 G CA 0.390 45.643 45.100 0.254 0.000 0.807 40 G HN 0.363 nan 8.290 nan 0.000 0.502 41 K N -0.271 120.230 120.400 0.169 0.000 2.206 41 K HA 0.765 5.085 4.320 0.001 0.000 0.264 41 K C -0.063 176.427 176.600 -0.184 0.000 0.967 41 K CA -0.882 55.321 56.287 -0.139 0.000 0.844 41 K CB 0.675 33.095 32.500 -0.134 0.000 1.099 41 K HN 0.168 nan 8.250 nan 0.000 0.441 42 L N 2.670 123.722 121.223 -0.284 0.000 2.381 42 L HA 0.467 4.808 4.340 0.001 0.000 0.268 42 L C -0.814 175.895 176.870 -0.269 0.000 0.997 42 L CA -0.762 53.910 54.840 -0.281 0.000 0.818 42 L CB 2.582 44.518 42.059 -0.206 0.000 1.310 42 L HN 0.648 nan 8.230 nan 0.000 0.416 43 T N 4.007 118.408 114.554 -0.255 0.000 2.890 43 T HA 0.690 5.041 4.350 0.001 0.000 0.295 43 T C -0.621 173.937 174.700 -0.236 0.000 0.993 43 T CA -0.357 61.612 62.100 -0.218 0.000 0.979 43 T CB 0.950 69.699 68.868 -0.199 0.000 0.967 43 T HN 0.259 nan 8.240 nan 0.000 0.441 44 L N 2.415 123.498 121.223 -0.233 0.000 2.393 44 L HA 0.698 5.039 4.340 0.001 0.000 0.260 44 L C -0.551 176.041 176.870 -0.464 0.000 1.002 44 L CA -1.015 53.589 54.840 -0.393 0.000 0.818 44 L CB 2.788 44.637 42.059 -0.350 0.000 1.369 44 L HN 0.362 nan 8.230 nan 0.000 0.412 45 K N 1.679 121.638 120.400 -0.735 0.000 2.507 45 K HA 0.628 4.948 4.320 0.001 0.000 0.251 45 K C -1.967 174.126 176.600 -0.844 0.000 0.943 45 K CA -0.436 55.522 56.287 -0.550 0.000 0.794 45 K CB 1.626 33.943 32.500 -0.305 0.000 1.188 45 K HN 0.313 nan 8.250 nan 0.000 0.428 46 F N 4.267 124.064 119.950 -0.255 0.000 2.508 46 F HA 0.555 5.082 4.527 0.001 0.000 0.325 46 F C 0.006 175.720 175.800 -0.143 0.000 1.090 46 F CA -0.811 57.025 58.000 -0.274 0.000 0.945 46 F CB 1.531 40.251 39.000 -0.466 0.000 1.156 46 F HN 0.200 nan 8.300 nan 0.000 0.463 47 I N 2.211 122.895 120.570 0.189 0.000 2.545 47 I HA 0.281 4.452 4.170 0.001 0.000 0.292 47 I C -0.922 175.436 176.117 0.402 0.000 1.040 47 I CA -0.820 60.630 61.300 0.249 0.000 1.068 47 I CB 1.952 40.021 38.000 0.115 0.000 1.251 47 I HN 0.604 nan 8.210 nan 0.000 0.424 48 C N 4.675 124.283 119.300 0.513 0.000 2.499 48 C HA 0.302 4.763 4.460 0.001 0.000 0.386 48 C C 1.668 176.802 174.990 0.242 0.000 1.293 48 C CA -0.111 59.138 59.018 0.385 0.000 1.884 48 C CB -0.258 27.657 27.740 0.292 0.000 2.509 48 C HN 0.943 nan 8.230 nan 0.000 0.566 49 T N 0.582 115.255 114.554 0.199 0.000 3.122 49 T HA 0.079 4.430 4.350 0.001 0.000 0.250 49 T C 0.801 175.569 174.700 0.113 0.000 1.067 49 T CA 0.618 62.800 62.100 0.138 0.000 0.966 49 T CB -0.427 68.510 68.868 0.115 0.000 1.002 49 T HN 0.874 nan 8.240 nan 0.000 0.542 50 T N -2.123 112.505 114.554 0.124 0.000 3.288 50 T HA 0.642 4.992 4.350 0.001 0.000 0.293 50 T C 1.072 175.820 174.700 0.079 0.000 1.008 50 T CA -0.036 62.124 62.100 0.101 0.000 0.929 50 T CB 0.183 69.129 68.868 0.130 0.000 1.152 50 T HN 0.915 nan 8.240 nan 0.000 0.517 51 G N 1.160 110.005 108.800 0.075 0.000 2.445 51 G HA2 0.299 4.260 3.960 0.001 0.000 0.212 51 G HA3 0.299 4.260 3.960 0.001 0.000 0.212 51 G C -0.013 174.909 174.900 0.036 0.000 1.217 51 G CA -0.257 44.874 45.100 0.050 0.000 1.002 51 G HN 0.882 nan 8.290 nan 0.000 0.574 52 K N -0.662 119.733 120.400 -0.008 0.000 2.380 52 K HA 0.622 4.943 4.320 0.001 0.000 0.267 52 K C 0.324 176.841 176.600 -0.138 0.000 0.990 52 K CA 0.656 56.907 56.287 -0.060 0.000 0.946 52 K CB 0.649 nan 32.500 nan 0.000 0.937 52 K HN 1.836 nan 8.250 nan 0.000 0.491 53 L N 3.816 124.894 121.223 -0.242 0.000 2.276 53 L HA 0.373 4.713 4.340 0.001 0.000 0.286 53 L C -1.365 175.260 176.870 -0.408 0.000 1.061 53 L CA -1.797 52.736 54.840 -0.511 0.000 0.807 53 L CB 1.912 43.401 42.059 -0.950 0.000 1.177 53 L HN 0.611 nan 8.230 nan 0.000 0.429 54 P HA -0.008 nan 4.420 nan 0.000 0.242 54 P C -0.431 176.590 177.300 -0.465 0.000 1.197 54 P CA 0.576 63.450 63.100 -0.377 0.000 0.765 54 P CB -0.013 31.456 31.700 -0.385 0.000 0.936 55 V N -5.728 113.850 119.914 -0.561 0.000 3.078 55 V HA 0.672 4.793 4.120 0.001 0.000 0.311 55 V C -3.237 172.597 176.094 -0.434 0.000 1.138 55 V CA -3.418 58.521 62.300 -0.602 0.000 1.007 55 V CB 1.490 33.002 31.823 -0.519 0.000 1.045 55 V HN -0.372 nan 8.190 nan 0.000 0.432 56 P HA 0.166 nan 4.420 nan 0.000 0.268 56 P C -0.083 177.199 177.300 -0.030 0.000 1.204 56 P CA 0.337 63.399 63.100 -0.064 0.000 0.768 56 P CB 0.342 32.018 31.700 -0.041 0.000 0.842 57 W N 4.569 125.946 121.300 0.128 0.000 2.325 57 W HA -0.141 4.520 4.660 0.001 0.000 0.299 57 W C -0.700 175.915 176.519 0.160 0.000 1.215 57 W CA 1.298 58.744 57.345 0.168 0.000 1.244 57 W CB -2.252 27.388 29.460 0.300 0.000 1.140 57 W HN 0.553 nan 8.180 nan 0.000 0.523 58 P HA -0.147 nan 4.420 nan 0.000 0.222 58 P C 1.613 179.169 177.300 0.425 0.000 1.147 58 P CA 2.379 65.733 63.100 0.424 0.000 0.790 58 P CB -0.462 31.468 31.700 0.382 0.000 0.780 59 T N -3.719 110.934 114.554 0.166 0.000 3.113 59 T HA 0.008 4.358 4.350 0.001 0.000 0.263 59 T C 1.306 176.223 174.700 0.361 0.000 1.143 59 T CA 0.786 63.033 62.100 0.246 0.000 1.090 59 T CB -0.885 68.041 68.868 0.097 0.000 0.922 59 T HN 0.075 nan 8.240 nan 0.000 0.521 60 L N 0.161 121.469 121.223 0.142 0.000 2.693 60 L HA 0.315 4.656 4.340 0.001 0.000 0.235 60 L C 2.284 178.976 176.870 -0.296 0.000 1.127 60 L CA -0.212 54.500 54.840 -0.213 0.000 0.914 60 L CB 0.081 41.769 42.059 -0.617 0.000 1.193 60 L HN 0.080 nan 8.230 nan 0.000 0.502 61 V N 0.894 120.850 119.914 0.069 0.000 2.252 61 V HA -0.356 3.764 4.120 0.001 0.000 0.249 61 V C 2.818 178.935 176.094 0.038 0.000 1.056 61 V CA 2.942 65.266 62.300 0.040 0.000 1.022 61 V CB -0.806 30.934 31.823 -0.139 0.000 0.641 61 V HN 0.709 nan 8.190 nan 0.000 0.445 62 T N -3.425 111.222 114.554 0.155 0.000 2.833 62 T HA -0.202 4.149 4.350 0.001 0.000 0.269 62 T C 1.743 176.542 174.700 0.165 0.000 1.054 62 T CA 1.973 64.193 62.100 0.200 0.000 1.135 62 T CB -0.676 68.420 68.868 0.379 0.000 0.869 62 T HN 0.465 nan 8.240 nan 0.000 0.466 63 T N 1.386 115.973 114.554 0.055 0.000 2.777 63 T HA 0.172 4.523 4.350 0.001 0.000 0.266 63 T C 0.500 175.212 174.700 0.021 0.000 1.040 63 T CA 0.550 62.638 62.100 -0.021 0.000 1.141 63 T CB -0.410 68.335 68.868 -0.206 0.000 0.868 63 T HN 0.287 nan 8.240 nan 0.000 0.444 69 Q N 0.428 120.185 119.800 -0.072 0.000 2.437 69 Q HA -0.072 4.269 4.340 0.001 0.000 0.210 69 Q C 2.049 177.714 176.000 -0.558 0.000 0.972 69 Q CA 1.835 57.330 55.803 -0.512 0.000 0.903 69 Q CB -0.087 27.954 28.738 -1.163 0.000 0.967 69 Q HN 1.115 nan 8.270 nan 0.000 0.486 70 C N -1.459 117.675 119.300 -0.278 0.000 2.449 70 C HA 0.031 4.492 4.460 0.001 0.000 0.283 70 C C 1.603 176.129 174.990 -0.772 0.000 1.453 70 C CA -0.378 58.366 59.018 -0.457 0.000 1.779 70 C CB -1.350 26.065 27.740 -0.542 0.000 1.779 70 C HN 0.247 nan 8.230 nan 0.000 0.546 71 F N 2.168 122.003 119.950 -0.191 0.000 2.797 71 F HA 0.182 4.709 4.527 0.001 0.000 0.302 71 F C 1.589 177.370 175.800 -0.032 0.000 1.130 71 F CA 0.009 57.966 58.000 -0.071 0.000 1.387 71 F CB -0.515 38.503 39.000 0.030 0.000 1.107 71 F HN 0.050 nan 8.300 nan 0.000 0.577 72 S N 0.936 116.670 115.700 0.057 0.000 2.568 72 S HA 0.070 4.541 4.470 0.001 0.000 0.282 72 S C 0.599 175.285 174.600 0.143 0.000 1.338 72 S CA -0.560 57.691 58.200 0.085 0.000 1.045 72 S CB 0.596 63.836 63.200 0.067 0.000 0.873 72 S HN 0.145 nan 8.310 nan 0.000 0.516 73 R N 2.086 122.636 120.500 0.084 0.000 2.210 73 R HA 0.163 4.504 4.340 0.001 0.000 0.338 73 R C -1.674 174.631 176.300 0.009 0.000 1.062 73 R CA -0.068 56.077 56.100 0.075 0.000 0.902 73 R CB 0.008 30.339 30.300 0.053 0.000 1.050 73 R HN 0.606 nan 8.270 nan 0.000 0.461 74 Y N 6.197 126.464 120.300 -0.055 0.000 2.353 74 Y HA 0.287 4.837 4.550 0.001 0.000 0.340 74 Y C -1.464 174.367 175.900 -0.114 0.000 0.972 74 Y CA -2.217 55.824 58.100 -0.097 0.000 1.157 74 Y CB 1.184 39.588 38.460 -0.093 0.000 1.157 74 Y HN 0.526 nan 8.280 nan 0.000 0.495 75 P HA -0.067 nan 4.420 nan 0.000 0.268 75 P C 0.552 177.813 177.300 -0.066 0.000 1.208 75 P CA 0.093 63.161 63.100 -0.054 0.000 0.777 75 P CB 1.145 32.819 31.700 -0.043 0.000 0.875 76 D N 0.329 120.737 120.400 0.014 0.000 2.133 76 D HA -0.202 4.439 4.640 0.001 0.000 0.195 76 D C 1.567 177.869 176.300 0.005 0.000 0.997 76 D CA 1.359 55.370 54.000 0.018 0.000 0.840 76 D CB -0.160 40.667 40.800 0.044 0.000 0.947 76 D HN 0.621 nan 8.370 nan 0.000 0.452 77 H N -0.684 118.386 119.070 -0.001 0.000 2.561 77 H HA 0.029 4.586 4.556 0.002 0.000 0.278 77 H C 1.362 176.700 175.328 0.016 0.000 1.014 77 H CA 0.430 56.477 56.048 -0.002 0.000 1.211 77 H CB -0.287 29.467 29.762 -0.013 0.000 1.365 77 H HN 0.218 nan 8.280 nan 0.000 0.594 78 M N 0.154 119.509 119.600 -0.408 0.000 2.347 78 M HA 0.132 4.612 4.480 0.001 0.000 0.302 78 M C 2.318 178.620 176.300 0.004 0.000 1.051 78 M CA 0.420 55.607 55.300 -0.188 0.000 0.988 78 M CB 0.828 33.230 32.600 -0.331 0.000 1.475 78 M HN 0.319 nan 8.290 nan 0.000 0.530 79 K N 0.902 121.268 120.400 -0.056 0.000 2.144 79 K HA -0.207 4.114 4.320 0.001 0.000 0.209 79 K C 2.010 178.494 176.600 -0.193 0.000 1.047 79 K CA 2.429 58.659 56.287 -0.096 0.000 0.927 79 K CB -1.774 nan 32.500 nan 0.000 0.716 79 K HN 0.612 nan 8.250 nan 0.000 0.454 80 R N 0.987 121.332 120.500 -0.258 0.000 2.293 80 R HA -0.087 4.254 4.340 0.001 0.000 0.219 80 R C 1.797 177.750 176.300 -0.579 0.000 1.091 80 R CA 1.529 57.372 56.100 -0.428 0.000 1.004 80 R CB -1.025 nan 30.300 nan 0.000 0.865 80 R HN 0.900 nan 8.270 nan 0.000 0.469 81 H N -0.970 118.008 119.070 -0.153 0.000 2.594 81 H HA 0.127 4.683 4.556 0.001 0.000 0.279 81 H C -0.498 174.692 175.328 -0.231 0.000 1.042 81 H CA -0.487 55.478 56.048 -0.137 0.000 1.177 81 H CB 0.553 30.187 29.762 -0.213 0.000 1.524 81 H HN 0.363 nan 8.280 nan 0.000 0.537 82 D N 1.047 121.180 120.400 -0.445 0.000 2.517 82 D HA -0.057 4.584 4.640 0.001 0.000 0.220 82 D C 1.082 177.183 176.300 -0.332 0.000 1.158 82 D CA -0.443 53.083 54.000 -0.790 0.000 0.992 82 D CB -0.475 39.728 40.800 -0.996 0.000 1.058 82 D HN 0.089 nan 8.370 nan 0.000 0.516 83 F N 3.138 122.864 119.950 -0.374 0.000 2.095 83 F HA -0.199 4.329 4.527 0.001 0.000 0.298 83 F C 1.286 176.905 175.800 -0.302 0.000 1.104 83 F CA 1.478 59.253 58.000 -0.375 0.000 1.232 83 F CB -0.277 38.390 39.000 -0.555 0.000 0.987 83 F HN 0.197 nan 8.300 nan 0.000 0.475 84 F N 1.147 121.014 119.950 -0.137 0.000 2.065 84 F HA -0.243 4.285 4.527 0.001 0.000 0.298 84 F C 2.434 178.128 175.800 -0.177 0.000 1.112 84 F CA 2.091 59.990 58.000 -0.168 0.000 1.212 84 F CB -1.193 37.792 39.000 -0.025 0.000 0.975 84 F HN -0.112 nan 8.300 nan 0.000 0.476 85 K N 0.120 120.464 120.400 -0.093 0.000 2.148 85 K HA -0.110 4.211 4.320 0.001 0.000 0.204 85 K C 2.301 178.853 176.600 -0.079 0.000 1.050 85 K CA 1.394 57.588 56.287 -0.156 0.000 0.942 85 K CB -0.442 31.905 32.500 -0.255 0.000 0.724 85 K HN 0.339 nan 8.250 nan 0.000 0.446 86 S N 0.981 116.566 115.700 -0.192 0.000 2.419 86 S HA -0.097 4.374 4.470 0.001 0.000 0.233 86 S C 2.067 176.555 174.600 -0.187 0.000 1.016 86 S CA 0.997 59.087 58.200 -0.183 0.000 0.974 86 S CB -0.111 62.963 63.200 -0.209 0.000 0.786 86 S HN 0.275 nan 8.310 nan 0.000 0.492 87 A N 1.037 123.696 122.820 -0.269 0.000 2.169 87 A HA 0.396 4.717 4.320 0.001 0.000 0.212 87 A C 1.055 178.637 177.584 -0.003 0.000 1.153 87 A CA 0.163 52.093 52.037 -0.179 0.000 0.756 87 A CB -0.335 18.523 19.000 -0.237 0.000 0.813 87 A HN 0.506 nan 8.150 nan 0.000 0.471 88 M N 0.015 119.656 119.600 0.068 0.000 2.247 88 M HA 0.208 4.689 4.480 0.001 0.000 0.326 88 M C -1.589 174.747 176.300 0.059 0.000 1.134 88 M CA -2.311 53.089 55.300 0.165 0.000 1.136 88 M CB -0.020 32.827 32.600 0.412 0.000 1.454 88 M HN -0.019 nan 8.290 nan 0.000 0.467 89 P HA 0.059 nan 4.420 nan 0.000 0.240 89 P C 1.016 178.394 177.300 0.130 0.000 1.190 89 P CA 1.120 64.263 63.100 0.072 0.000 0.781 89 P CB -0.146 31.461 31.700 -0.156 0.000 0.931 90 E N 1.164 121.402 120.200 0.062 0.000 2.114 90 E HA 0.023 4.374 4.350 0.001 0.000 0.199 90 E C 1.276 177.912 176.600 0.059 0.000 1.008 90 E CA 1.541 57.973 56.400 0.054 0.000 0.810 90 E CB -1.428 nan 29.700 nan 0.000 0.739 90 E HN 0.500 nan 8.360 nan 0.000 0.456 91 G N -1.594 107.240 108.800 0.056 0.000 2.631 91 G HA2 0.298 4.259 3.960 0.001 0.000 0.504 91 G HA3 0.298 4.259 3.960 0.001 0.000 0.504 91 G C -0.242 174.694 174.900 0.061 0.000 1.306 91 G CA 0.133 45.217 45.100 -0.028 0.000 0.897 91 G HN 1.667 nan 8.290 nan 0.000 0.520 92 Y N -3.217 117.149 120.300 0.110 0.000 2.571 92 Y HA 0.761 5.312 4.550 0.001 0.000 0.341 92 Y C -0.226 175.773 175.900 0.165 0.000 1.076 92 Y CA -1.631 56.561 58.100 0.154 0.000 1.029 92 Y CB 1.035 39.634 38.460 0.233 0.000 1.308 92 Y HN 0.752 nan 8.280 nan 0.000 0.461 93 V N 2.861 123.016 119.914 0.402 0.000 2.509 93 V HA 0.395 4.516 4.120 0.001 0.000 0.284 93 V C -0.507 175.814 176.094 0.378 0.000 1.047 93 V CA -0.478 61.998 62.300 0.293 0.000 0.952 93 V CB 1.368 33.306 31.823 0.193 0.000 0.988 93 V HN 0.850 nan 8.190 nan 0.000 0.469 94 Q N 3.643 123.646 119.800 0.339 0.000 2.327 94 Q HA 0.533 4.874 4.340 0.001 0.000 0.270 94 Q C -1.091 175.032 176.000 0.205 0.000 1.022 94 Q CA -0.518 55.474 55.803 0.316 0.000 0.773 94 Q CB 1.669 30.655 28.738 0.413 0.000 1.251 94 Q HN 0.832 nan 8.270 nan 0.000 0.457 95 E N 3.038 123.333 120.200 0.159 0.000 2.288 95 E HA 0.621 4.972 4.350 0.001 0.000 0.268 95 E C -1.036 175.626 176.600 0.104 0.000 0.885 95 E CA -0.892 55.577 56.400 0.114 0.000 0.767 95 E CB 2.345 32.100 29.700 0.090 0.000 1.220 95 E HN 0.434 nan 8.360 nan 0.000 0.427 96 R N 0.549 121.091 120.500 0.071 0.000 2.799 96 R HA 0.580 4.921 4.340 0.001 0.000 0.270 96 R C -1.156 175.125 176.300 -0.032 0.000 1.010 96 R CA -0.906 55.217 56.100 0.039 0.000 0.916 96 R CB 2.484 32.803 30.300 0.031 0.000 1.228 96 R HN 0.431 nan 8.270 nan 0.000 0.469 97 T N 1.957 116.453 114.554 -0.096 0.000 2.841 97 T HA 0.518 4.869 4.350 0.001 0.000 0.285 97 T C -0.267 174.136 174.700 -0.496 0.000 0.991 97 T CA -0.525 61.380 62.100 -0.325 0.000 0.966 97 T CB 1.041 69.638 68.868 -0.450 0.000 0.962 97 T HN 0.295 nan 8.240 nan 0.000 0.438 98 I N 3.631 123.826 120.570 -0.626 0.000 2.382 98 I HA 0.411 4.582 4.170 0.001 0.000 0.286 98 I C -0.981 174.670 176.117 -0.776 0.000 1.002 98 I CA -0.743 60.088 61.300 -0.781 0.000 1.135 98 I CB 1.005 38.507 38.000 -0.831 0.000 1.288 98 I HN 0.544 nan 8.210 nan 0.000 0.448 99 F N 5.807 125.533 119.950 -0.374 0.000 2.385 99 F HA 0.412 4.940 4.527 0.001 0.000 0.360 99 F C -0.104 175.493 175.800 -0.338 0.000 1.122 99 F CA -0.525 57.326 58.000 -0.248 0.000 1.090 99 F CB 0.788 39.728 39.000 -0.101 0.000 1.150 99 F HN 0.243 nan 8.300 nan 0.000 0.472 100 F N 2.624 122.571 119.950 -0.006 0.000 2.390 100 F HA 0.382 4.910 4.527 0.001 0.000 0.361 100 F C 0.811 176.607 175.800 -0.008 0.000 1.124 100 F CA -0.828 57.163 58.000 -0.015 0.000 1.149 100 F CB 0.327 39.296 39.000 -0.052 0.000 1.160 100 F HN 0.525 nan 8.300 nan 0.000 0.501 101 K N 2.210 122.700 120.400 0.150 0.000 2.477 101 K HA -0.034 4.287 4.320 0.001 0.000 0.275 101 K C 0.543 177.187 176.600 0.073 0.000 1.054 101 K CA 0.541 56.879 56.287 0.085 0.000 1.135 101 K CB -0.799 31.739 32.500 0.063 0.000 0.854 101 K HN 0.793 nan 8.250 nan 0.000 0.484 102 D N 0.031 120.449 120.400 0.030 0.000 3.012 102 D HA -0.129 4.511 4.640 0.001 0.000 0.222 102 D C -0.127 176.170 176.300 -0.005 0.000 1.167 102 D CA 1.954 55.959 54.000 0.009 0.000 0.854 102 D CB -0.675 40.135 40.800 0.017 0.000 1.107 102 D HN 0.898 nan 8.370 nan 0.000 0.421 103 D N -2.262 118.126 120.400 -0.019 0.000 2.921 103 D HA 0.540 5.180 4.640 0.001 0.000 0.329 103 D C 0.751 176.868 176.300 -0.305 0.000 1.293 103 D CA 0.197 54.130 54.000 -0.111 0.000 0.964 103 D CB 0.528 41.305 40.800 -0.038 0.000 1.435 103 D HN -0.002 nan 8.370 nan 0.000 0.548 104 G N -0.551 107.732 108.800 -0.862 0.000 2.590 104 G HA2 0.397 4.358 3.960 0.001 0.000 0.276 104 G HA3 0.397 4.358 3.960 0.001 0.000 0.276 104 G C -0.242 174.140 174.900 -0.863 0.000 1.337 104 G CA 0.014 44.229 45.100 -1.476 0.000 1.030 104 G HN 0.701 nan 8.290 nan 0.000 0.534 105 N N -3.024 115.384 118.700 -0.487 0.000 2.284 105 N HA 0.483 5.224 4.740 0.001 0.000 0.289 105 N C -1.722 173.956 175.510 0.279 0.000 1.179 105 N CA -0.874 52.152 53.050 -0.039 0.000 0.774 105 N CB 1.511 39.883 38.487 -0.192 0.000 1.548 105 N HN 0.341 nan 8.380 nan 0.000 0.473 106 Y N 0.027 120.436 120.300 0.181 0.000 2.419 106 Y HA 0.558 5.109 4.550 0.001 0.000 0.328 106 Y C 0.108 175.962 175.900 -0.076 0.000 1.162 106 Y CA -0.958 57.217 58.100 0.125 0.000 1.174 106 Y CB 1.556 40.096 38.460 0.134 0.000 1.228 106 Y HN 0.397 nan 8.280 nan 0.000 0.473 107 K N 1.410 121.880 120.400 0.117 0.000 2.443 107 K HA 0.564 4.885 4.320 0.001 0.000 0.252 107 K C -1.053 175.557 176.600 0.017 0.000 0.933 107 K CA -0.617 55.678 56.287 0.013 0.000 0.792 107 K CB 2.315 34.815 32.500 -0.000 0.000 1.185 107 K HN 0.816 nan 8.250 nan 0.000 0.425 108 T N -0.216 114.345 114.554 0.013 0.000 2.909 108 T HA 0.554 4.905 4.350 0.001 0.000 0.299 108 T C -0.783 173.940 174.700 0.039 0.000 1.073 108 T CA -1.001 61.107 62.100 0.014 0.000 0.999 108 T CB 2.219 71.098 68.868 0.019 0.000 1.098 108 T HN 0.611 nan 8.240 nan 0.000 0.477 109 R N 1.142 121.666 120.500 0.040 0.000 2.575 109 R HA 0.774 5.115 4.340 0.001 0.000 0.293 109 R C -1.555 174.790 176.300 0.075 0.000 0.983 109 R CA -0.616 55.523 56.100 0.064 0.000 0.887 109 R CB 1.634 31.966 30.300 0.053 0.000 1.184 109 R HN 1.074 nan 8.270 nan 0.000 0.445 110 A N 3.280 126.166 122.820 0.110 0.000 2.539 110 A HA 0.508 4.828 4.320 0.001 0.000 0.296 110 A C -1.458 176.200 177.584 0.123 0.000 1.073 110 A CA -0.769 51.337 52.037 0.115 0.000 0.700 110 A CB 1.955 21.039 19.000 0.141 0.000 1.296 110 A HN 0.769 nan 8.150 nan 0.000 0.405 111 E N 0.481 120.733 120.200 0.087 0.000 2.176 111 E HA 0.529 4.879 4.350 0.001 0.000 0.267 111 E C -1.412 175.185 176.600 -0.005 0.000 0.893 111 E CA -0.616 55.817 56.400 0.055 0.000 0.761 111 E CB 2.181 31.910 29.700 0.047 0.000 1.133 111 E HN 0.370 nan 8.360 nan 0.000 0.409 112 V N 4.737 124.573 119.914 -0.129 0.000 2.409 112 V HA 0.485 4.606 4.120 0.001 0.000 0.291 112 V C -0.194 175.705 176.094 -0.326 0.000 1.020 112 V CA -0.549 61.587 62.300 -0.272 0.000 0.848 112 V CB 0.902 32.433 31.823 -0.487 0.000 0.990 112 V HN 0.697 nan 8.190 nan 0.000 0.430 113 K N 3.366 123.658 120.400 -0.181 0.000 2.672 113 K HA 0.549 4.870 4.320 0.001 0.000 0.295 113 K C -1.631 174.938 176.600 -0.051 0.000 1.042 113 K CA -0.956 55.286 56.287 -0.074 0.000 0.869 113 K CB 1.232 33.725 32.500 -0.011 0.000 1.541 113 K HN 0.211 nan 8.250 nan 0.000 0.396 114 F N 1.206 121.140 119.950 -0.027 0.000 2.375 114 F HA 0.300 4.828 4.527 0.001 0.000 0.333 114 F C 0.049 175.839 175.800 -0.016 0.000 1.104 114 F CA 0.126 58.112 58.000 -0.023 0.000 1.149 114 F CB 1.456 40.426 39.000 -0.049 0.000 1.190 114 F HN 0.399 nan 8.300 nan 0.000 0.533 115 E N 1.911 122.212 120.200 0.169 0.000 2.460 115 E HA 0.446 4.797 4.350 0.001 0.000 0.249 115 E C 0.274 176.937 176.600 0.104 0.000 0.962 115 E CA -0.301 56.159 56.400 0.100 0.000 0.787 115 E CB 1.383 31.115 29.700 0.052 0.000 1.341 115 E HN 0.850 nan 8.360 nan 0.000 0.407 116 G N 3.853 112.710 108.800 0.095 0.000 2.498 116 G HA2 -0.335 3.626 3.960 0.001 0.000 0.251 116 G HA3 -0.335 3.626 3.960 0.001 0.000 0.251 116 G C 0.406 175.374 174.900 0.114 0.000 1.170 116 G CA 0.297 45.440 45.100 0.071 0.000 0.944 116 G HN 0.648 nan 8.290 nan 0.000 0.567 117 D N 0.351 120.812 120.400 0.101 0.000 2.339 117 D HA 0.218 4.858 4.640 0.001 0.000 0.217 117 D C 1.085 177.516 176.300 0.219 0.000 1.050 117 D CA 1.233 55.311 54.000 0.130 0.000 0.856 117 D CB -0.305 40.530 40.800 0.059 0.000 0.922 117 D HN 0.526 nan 8.370 nan 0.000 0.518 118 T N 1.827 116.478 114.554 0.162 0.000 2.845 118 T HA 0.251 4.602 4.350 0.001 0.000 0.288 118 T C -0.105 174.509 174.700 -0.143 0.000 0.980 118 T CA -0.811 61.315 62.100 0.044 0.000 1.071 118 T CB 1.783 70.660 68.868 0.014 0.000 0.941 118 T HN 0.038 nan 8.240 nan 0.000 0.487 119 L N 5.378 126.421 121.223 -0.301 0.000 2.283 119 L HA 0.458 4.799 4.340 0.001 0.000 0.287 119 L C -0.789 175.986 176.870 -0.160 0.000 1.073 119 L CA -0.201 54.334 54.840 -0.508 0.000 0.822 119 L CB 0.260 42.123 42.059 -0.326 0.000 1.186 119 L HN 0.408 nan 8.230 nan 0.000 0.436 120 V N 5.487 125.315 119.914 -0.142 0.000 2.483 120 V HA 0.392 4.513 4.120 0.001 0.000 0.295 120 V C -0.010 176.081 176.094 -0.004 0.000 1.035 120 V CA -0.811 61.466 62.300 -0.038 0.000 0.896 120 V CB 1.909 33.721 31.823 -0.018 0.000 0.986 120 V HN 0.797 nan 8.190 nan 0.000 0.447 121 N N 3.951 122.686 118.700 0.059 0.000 2.524 121 N HA 0.363 5.103 4.740 0.001 0.000 0.261 121 N C -0.703 174.880 175.510 0.121 0.000 0.998 121 N CA -0.458 52.652 53.050 0.100 0.000 0.915 121 N CB 0.964 39.555 38.487 0.173 0.000 1.187 121 N HN 0.582 nan 8.380 nan 0.000 0.507 122 R N 3.510 124.065 120.500 0.092 0.000 2.265 122 R HA 0.514 4.854 4.340 0.001 0.000 0.328 122 R C -0.542 175.813 176.300 0.092 0.000 0.969 122 R CA -0.577 55.577 56.100 0.091 0.000 0.832 122 R CB 0.917 31.253 30.300 0.061 0.000 1.139 122 R HN 0.523 nan 8.270 nan 0.000 0.457 123 I N 0.611 121.243 120.570 0.103 0.000 2.603 123 I HA 0.255 4.426 4.170 0.001 0.000 0.300 123 I C -0.041 176.092 176.117 0.027 0.000 1.017 123 I CA -0.735 60.611 61.300 0.077 0.000 1.098 123 I CB 2.364 40.422 38.000 0.097 0.000 1.279 123 I HN 0.249 nan 8.210 nan 0.000 0.437 124 E N 4.969 125.171 120.200 0.003 0.000 2.187 124 E HA 0.688 5.039 4.350 0.001 0.000 0.268 124 E C -1.154 175.406 176.600 -0.068 0.000 0.896 124 E CA -0.757 55.619 56.400 -0.040 0.000 0.766 124 E CB 2.594 32.280 29.700 -0.024 0.000 1.142 124 E HN 0.522 nan 8.360 nan 0.000 0.408 125 L N 1.212 122.354 121.223 -0.134 0.000 2.436 125 L HA 0.742 5.082 4.340 0.001 0.000 0.268 125 L C -0.932 175.845 176.870 -0.156 0.000 0.974 125 L CA -0.461 54.286 54.840 -0.155 0.000 0.826 125 L CB 1.984 43.889 42.059 -0.257 0.000 1.291 125 L HN 0.398 nan 8.230 nan 0.000 0.406 126 K N 2.595 122.954 120.400 -0.069 0.000 2.397 126 K HA 0.858 5.178 4.320 0.001 0.000 0.253 126 K C -0.571 176.086 176.600 0.095 0.000 0.932 126 K CA -0.054 56.222 56.287 -0.019 0.000 0.795 126 K CB 1.829 34.330 32.500 0.002 0.000 1.159 126 K HN 0.934 nan 8.250 nan 0.000 0.424 127 G N 2.932 111.834 108.800 0.170 0.000 2.461 127 G HA2 0.734 4.695 3.960 0.001 0.000 0.323 127 G HA3 0.734 4.695 3.960 0.001 0.000 0.323 127 G C -0.452 174.707 174.900 0.431 0.000 1.229 127 G CA -0.835 44.551 45.100 0.476 0.000 0.941 127 G HN 0.876 nan 8.290 nan 0.000 0.477 128 I N -2.040 118.789 120.570 0.432 0.000 3.074 128 I HA 0.862 5.033 4.170 0.001 0.000 0.310 128 I C 0.599 176.769 176.117 0.088 0.000 1.153 128 I CA -0.219 61.227 61.300 0.244 0.000 0.993 128 I CB 2.206 40.273 38.000 0.113 0.000 1.237 128 I HN 0.806 nan 8.210 nan 0.000 0.443 129 D N 1.280 121.712 120.400 0.053 0.000 3.090 129 D HA -0.205 4.435 4.640 0.001 0.000 0.215 129 D C -0.459 175.751 176.300 -0.149 0.000 1.140 129 D CA 1.195 55.155 54.000 -0.067 0.000 0.937 129 D CB -2.396 nan 40.800 nan 0.000 1.108 129 D HN 0.505 nan 8.370 nan 0.000 0.420 130 F N 0.514 120.478 119.950 0.023 0.000 2.443 130 F HA 0.468 4.995 4.527 0.001 0.000 0.353 130 F C 1.292 177.090 175.800 -0.004 0.000 1.101 130 F CA -0.372 57.625 58.000 -0.005 0.000 1.226 130 F CB 1.435 40.419 39.000 -0.026 0.000 1.140 130 F HN 0.056 nan 8.300 nan 0.000 0.557 131 K N 1.755 122.231 120.400 0.127 0.000 2.322 131 K HA 0.305 4.626 4.320 0.001 0.000 0.283 131 K C 1.199 177.851 176.600 0.086 0.000 1.042 131 K CA 0.362 56.694 56.287 0.074 0.000 0.958 131 K CB 0.809 33.329 32.500 0.033 0.000 0.984 131 K HN 0.826 nan 8.250 nan 0.000 0.473 132 E N 1.386 121.628 120.200 0.070 0.000 2.097 132 E HA -0.219 4.132 4.350 0.001 0.000 0.196 132 E C 1.454 178.073 176.600 0.033 0.000 1.000 132 E CA 2.245 58.683 56.400 0.063 0.000 0.804 132 E CB -0.926 28.808 29.700 0.057 0.000 0.740 132 E HN 0.890 nan 8.360 nan 0.000 0.454 133 D N -0.166 120.249 120.400 0.025 0.000 2.772 133 D HA 0.520 5.161 4.640 0.001 0.000 0.272 133 D C 0.694 176.998 176.300 0.006 0.000 1.314 133 D CA 0.369 54.376 54.000 0.012 0.000 0.835 133 D CB -0.042 40.767 40.800 0.015 0.000 1.080 133 D HN 0.651 nan 8.370 nan 0.000 0.482 134 G N -0.361 108.443 108.800 0.006 0.000 2.535 134 G HA2 0.244 4.205 3.960 0.001 0.000 0.282 134 G HA3 0.244 4.205 3.960 0.001 0.000 0.282 134 G C 0.924 175.806 174.900 -0.029 0.000 1.350 134 G CA -0.172 44.929 45.100 0.003 0.000 1.039 134 G HN 0.212 nan 8.290 nan 0.000 0.509 135 N N -0.929 117.751 118.700 -0.033 0.000 2.331 135 N HA -0.077 4.664 4.740 0.001 0.000 0.180 135 N C 2.009 177.432 175.510 -0.144 0.000 1.019 135 N CA 0.589 53.606 53.050 -0.054 0.000 0.881 135 N CB -0.026 38.449 38.487 -0.020 0.000 0.972 135 N HN 0.307 nan 8.380 nan 0.000 0.435 136 I N 0.632 121.078 120.570 -0.207 0.000 2.270 136 I HA -0.049 4.122 4.170 0.001 0.000 0.239 136 I C 2.113 177.948 176.117 -0.469 0.000 1.080 136 I CA 0.675 61.742 61.300 -0.388 0.000 1.383 136 I CB -0.535 37.140 38.000 -0.541 0.000 1.097 136 I HN -0.032 nan 8.210 nan 0.000 0.420 137 L N 0.142 121.170 121.223 -0.325 0.000 2.291 137 L HA -0.011 4.330 4.340 0.001 0.000 0.214 137 L C 2.235 178.934 176.870 -0.284 0.000 1.120 137 L CA 0.991 55.622 54.840 -0.348 0.000 0.799 137 L CB -0.837 41.136 42.059 -0.144 0.000 0.925 137 L HN 0.374 nan 8.230 nan 0.000 0.446 138 G N -2.545 106.147 108.800 -0.181 0.000 2.744 138 G HA2 -0.121 3.840 3.960 0.001 0.000 0.211 138 G HA3 -0.121 3.840 3.960 0.001 0.000 0.211 138 G C 0.416 175.319 174.900 0.004 0.000 1.143 138 G CA -0.193 44.872 45.100 -0.058 0.000 0.788 138 G HN 0.559 nan 8.290 nan 0.000 0.534 139 H N -0.440 118.574 119.070 -0.094 0.000 2.692 139 H HA -0.115 4.441 4.556 0.001 0.000 0.316 139 H C 0.488 175.794 175.328 -0.037 0.000 1.176 139 H CA 1.340 57.341 56.048 -0.079 0.000 1.142 139 H CB -1.303 28.410 29.762 -0.082 0.000 1.475 139 H HN 0.505 nan 8.280 nan 0.000 0.423 140 K N 0.694 121.109 120.400 0.025 0.000 2.498 140 K HA 0.328 4.649 4.320 0.001 0.000 0.207 140 K C 0.638 177.267 176.600 0.047 0.000 1.033 140 K CA -0.059 56.252 56.287 0.040 0.000 1.138 140 K CB 1.198 33.712 32.500 0.023 0.000 0.860 140 K HN 0.146 nan 8.250 nan 0.000 0.490 141 L N 1.509 122.763 121.223 0.052 0.000 2.322 141 L HA 0.307 4.648 4.340 0.001 0.000 0.279 141 L C 0.426 177.375 176.870 0.131 0.000 1.036 141 L CA -0.704 54.181 54.840 0.075 0.000 0.807 141 L CB 1.321 43.398 42.059 0.029 0.000 1.226 141 L HN 0.156 nan 8.230 nan 0.000 0.433 142 E N 0.683 120.969 120.200 0.143 0.000 2.392 142 E HA -0.025 4.326 4.350 0.001 0.000 0.259 142 E C -1.070 175.684 176.600 0.256 0.000 1.108 142 E CA -0.128 56.377 56.400 0.175 0.000 0.916 142 E CB 0.722 30.506 29.700 0.141 0.000 0.989 142 E HN 0.315 nan 8.360 nan 0.000 0.432 143 Y N 4.148 124.519 120.300 0.118 0.000 2.724 143 Y HA 0.120 4.671 4.550 0.001 0.000 0.332 143 Y C -0.798 175.191 175.900 0.148 0.000 1.276 143 Y CA -0.324 57.860 58.100 0.141 0.000 1.597 143 Y CB -0.857 37.664 38.460 0.102 0.000 1.584 143 Y HN 0.481 nan 8.280 nan 0.000 0.478 144 N N 0.807 119.551 118.700 0.074 0.000 3.106 144 N HA 0.401 5.142 4.740 0.001 0.000 0.253 144 N C -2.353 173.263 175.510 0.176 0.000 1.506 144 N CA -0.994 52.100 53.050 0.074 0.000 0.876 144 N CB 1.373 39.920 38.487 0.099 0.000 1.452 144 N HN 0.100 nan 8.380 nan 0.000 0.542 145 Y N -0.906 119.418 120.300 0.040 0.000 2.521 145 Y HA 0.466 5.016 4.550 0.001 0.000 0.332 145 Y C -1.388 174.552 175.900 0.066 0.000 1.121 145 Y CA -0.731 57.423 58.100 0.090 0.000 1.037 145 Y CB 1.784 40.290 38.460 0.076 0.000 1.330 145 Y HN 0.622 nan 8.280 nan 0.000 0.452 146 N N 1.019 119.706 118.700 -0.021 0.000 2.502 146 N HA 0.408 5.149 4.740 0.001 0.000 0.280 146 N C -1.021 174.414 175.510 -0.124 0.000 1.223 146 N CA -0.486 52.501 53.050 -0.106 0.000 0.966 146 N CB 1.576 39.879 38.487 -0.307 0.000 1.203 146 N HN 0.562 nan 8.380 nan 0.000 0.565 147 S N -0.345 115.223 115.700 -0.221 0.000 2.545 147 S HA 0.437 4.908 4.470 0.001 0.000 0.275 147 S C -0.627 173.718 174.600 -0.425 0.000 1.299 147 S CA -0.390 57.722 58.200 -0.147 0.000 1.048 147 S CB 0.404 63.563 63.200 -0.068 0.000 0.938 147 S HN 0.530 nan 8.310 nan 0.000 0.496 148 H N 0.557 119.634 119.070 0.011 0.000 2.928 148 H HA 0.505 5.061 4.556 0.001 0.000 0.371 148 H C -0.687 174.598 175.328 -0.072 0.000 1.186 148 H CA -0.790 55.242 56.048 -0.027 0.000 1.134 148 H CB 1.422 31.164 29.762 -0.033 0.000 1.824 148 H HN 0.742 nan 8.280 nan 0.000 0.554 149 N N 0.253 118.977 118.700 0.040 0.000 2.399 149 N HA 0.467 5.208 4.740 0.001 0.000 0.295 149 N C -1.367 174.028 175.510 -0.191 0.000 1.048 149 N CA -0.629 52.339 53.050 -0.136 0.000 0.886 149 N CB 2.092 40.359 38.487 -0.366 0.000 1.185 149 N HN 0.062 nan 8.380 nan 0.000 0.487 150 V N 3.151 122.894 119.914 -0.285 0.000 2.357 150 V HA 0.285 4.406 4.120 0.001 0.000 0.284 150 V C -0.964 175.041 176.094 -0.148 0.000 1.018 150 V CA -0.616 61.524 62.300 -0.267 0.000 0.841 150 V CB 0.227 31.783 31.823 -0.445 0.000 0.991 150 V HN 0.586 nan 8.190 nan 0.000 0.437 151 Y N 5.007 125.355 120.300 0.079 0.000 2.320 151 Y HA 0.641 5.192 4.550 0.001 0.000 0.334 151 Y C 0.294 176.199 175.900 0.009 0.000 1.055 151 Y CA -0.430 57.701 58.100 0.053 0.000 1.143 151 Y CB 1.417 39.901 38.460 0.040 0.000 1.193 151 Y HN 0.435 nan 8.280 nan 0.000 0.477 152 I N 5.416 125.991 120.570 0.008 0.000 2.509 152 I HA 0.526 4.697 4.170 0.001 0.000 0.293 152 I C -0.510 175.556 176.117 -0.085 0.000 1.020 152 I CA -0.907 60.332 61.300 -0.101 0.000 1.088 152 I CB 1.823 39.613 38.000 -0.350 0.000 1.267 152 I HN 0.638 nan 8.210 nan 0.000 0.430 153 M N 4.426 123.996 119.600 -0.049 0.000 2.575 153 M HA 0.837 5.318 4.480 0.001 0.000 0.284 153 M C -1.411 174.856 176.300 -0.055 0.000 1.253 153 M CA -0.670 54.621 55.300 -0.016 0.000 0.861 153 M CB 2.212 34.824 32.600 0.019 0.000 1.733 153 M HN 0.498 nan 8.290 nan 0.000 0.462 154 A N 1.049 123.854 122.820 -0.026 0.000 2.351 154 A HA 0.459 4.780 4.320 0.001 0.000 0.257 154 A C -0.748 176.801 177.584 -0.059 0.000 1.087 154 A CA -0.071 51.928 52.037 -0.062 0.000 0.798 154 A CB 0.226 19.219 19.000 -0.012 0.000 1.033 154 A HN 0.828 nan 8.150 nan 0.000 0.488 155 D N 1.178 121.524 120.400 -0.089 0.000 2.412 155 D HA 0.436 5.077 4.640 0.001 0.000 0.276 155 D C 1.189 177.463 176.300 -0.044 0.000 1.196 155 D CA 0.275 54.240 54.000 -0.059 0.000 0.905 155 D CB 0.660 41.414 40.800 -0.077 0.000 1.081 155 D HN 0.578 nan 8.370 nan 0.000 0.502 156 K N 1.551 121.940 120.400 -0.018 0.000 2.001 156 K HA -0.281 4.040 4.320 0.001 0.000 0.214 156 K C 2.144 178.747 176.600 0.004 0.000 1.050 156 K CA 2.843 59.129 56.287 -0.002 0.000 0.934 156 K CB -1.630 nan 32.500 nan 0.000 0.718 156 K HN 0.512 nan 8.250 nan 0.000 0.443 157 Q N -0.563 119.240 119.800 0.004 0.000 2.082 157 Q HA -0.191 4.150 4.340 0.001 0.000 0.211 157 Q C 2.519 178.527 176.000 0.013 0.000 1.002 157 Q CA 3.550 59.358 55.803 0.009 0.000 0.868 157 Q CB -1.513 nan 28.738 nan 0.000 0.931 157 Q HN 1.019 nan 8.270 nan 0.000 0.414 158 K N 0.787 121.191 120.400 0.006 0.000 2.522 158 K HA 0.250 4.571 4.320 0.001 0.000 0.194 158 K C 0.741 177.353 176.600 0.019 0.000 1.026 158 K CA 0.466 56.761 56.287 0.012 0.000 1.119 158 K CB -0.908 nan 32.500 nan 0.000 0.856 158 K HN 0.777 nan 8.250 nan 0.000 0.513 159 N N -0.230 118.481 118.700 0.019 0.000 2.666 159 N HA -0.145 4.595 4.740 0.001 0.000 0.274 159 N C 0.215 175.756 175.510 0.052 0.000 1.043 159 N CA 1.155 54.232 53.050 0.045 0.000 0.782 159 N CB -1.327 37.204 38.487 0.073 0.000 0.912 159 N HN 0.869 nan 8.380 nan 0.000 0.556 160 G N -0.781 107.969 108.800 -0.082 0.000 2.500 160 G HA2 0.591 4.552 3.960 0.001 0.000 0.299 160 G HA3 0.591 4.552 3.960 0.001 0.000 0.299 160 G C -0.887 173.687 174.900 -0.544 0.000 1.242 160 G CA -0.302 44.579 45.100 -0.364 0.000 0.859 160 G HN 0.548 nan 8.290 nan 0.000 0.481 161 I N -3.517 116.617 120.570 -0.727 0.000 3.002 161 I HA 0.972 5.143 4.170 0.001 0.000 0.310 161 I C -0.216 175.740 176.117 -0.267 0.000 1.087 161 I CA -1.358 59.643 61.300 -0.500 0.000 1.017 161 I CB 1.865 39.447 38.000 -0.697 0.000 1.226 161 I HN 0.871 nan 8.210 nan 0.000 0.443 162 K N 2.255 122.568 120.400 -0.145 0.000 2.316 162 K HA 0.858 5.178 4.320 0.001 0.000 0.251 162 K C -1.353 175.247 176.600 0.000 0.000 0.934 162 K CA -0.643 55.621 56.287 -0.039 0.000 0.802 162 K CB 1.933 34.434 32.500 0.001 0.000 1.171 162 K HN 0.559 nan 8.250 nan 0.000 0.426 163 V N 1.670 121.625 119.914 0.069 0.000 2.709 163 V HA 0.666 4.787 4.120 0.001 0.000 0.308 163 V C -0.999 175.185 176.094 0.151 0.000 1.062 163 V CA -1.021 61.368 62.300 0.149 0.000 0.901 163 V CB 1.931 33.891 31.823 0.228 0.000 1.003 163 V HN 1.053 nan 8.190 nan 0.000 0.425 164 N N 3.057 121.882 118.700 0.208 0.000 2.308 164 N HA 0.834 5.575 4.740 0.001 0.000 0.283 164 N C -1.226 174.421 175.510 0.227 0.000 1.105 164 N CA -0.483 52.580 53.050 0.021 0.000 0.840 164 N CB 2.292 40.723 38.487 -0.094 0.000 1.633 164 N HN 0.637 nan 8.380 nan 0.000 0.476 165 F N -0.557 119.321 119.950 -0.121 0.000 2.842 165 F HA 0.494 5.022 4.527 0.002 0.000 0.319 165 F C -1.802 173.919 175.800 -0.132 0.000 1.159 165 F CA -1.071 56.888 58.000 -0.069 0.000 0.902 165 F CB 1.093 40.069 39.000 -0.040 0.000 1.311 165 F HN 0.389 nan 8.300 nan 0.000 0.453 166 K N 2.521 122.940 120.400 0.032 0.000 2.545 166 K HA 0.555 4.876 4.320 0.001 0.000 0.252 166 K C -1.732 174.842 176.600 -0.043 0.000 0.948 166 K CA -0.627 55.623 56.287 -0.061 0.000 0.827 166 K CB 1.384 33.871 32.500 -0.022 0.000 1.128 166 K HN 0.695 nan 8.250 nan 0.000 0.429 167 I N 4.286 124.742 120.570 -0.190 0.000 2.395 167 I HA 0.237 4.408 4.170 0.001 0.000 0.289 167 I C 0.266 176.236 176.117 -0.246 0.000 1.023 167 I CA -0.413 60.628 61.300 -0.431 0.000 1.350 167 I CB 1.130 38.797 38.000 -0.557 0.000 1.409 167 I HN 0.568 nan 8.210 nan 0.000 0.507 168 R N 5.709 126.171 120.500 -0.065 0.000 2.215 168 R HA 0.328 4.669 4.340 0.001 0.000 0.337 168 R C -0.607 175.601 176.300 -0.153 0.000 1.010 168 R CA -0.577 55.503 56.100 -0.033 0.000 0.871 168 R CB 0.717 31.049 30.300 0.052 0.000 1.134 168 R HN 0.461 nan 8.270 nan 0.000 0.477 169 H N 2.292 121.377 119.070 0.025 0.000 2.594 169 H HA 0.123 4.680 4.556 0.001 0.000 0.304 169 H C -0.148 175.200 175.328 0.033 0.000 1.068 169 H CA -0.511 55.543 56.048 0.010 0.000 1.308 169 H CB 0.870 30.683 29.762 0.085 0.000 1.409 169 H HN 0.497 nan 8.280 nan 0.000 0.460 170 N N 3.460 122.239 118.700 0.132 0.000 2.454 170 N HA 0.063 4.804 4.740 0.001 0.000 0.260 170 N C 0.003 175.581 175.510 0.112 0.000 1.218 170 N CA 0.031 53.140 53.050 0.098 0.000 0.904 170 N CB 0.990 39.524 38.487 0.078 0.000 1.065 170 N HN 0.394 nan 8.380 nan 0.000 0.462 171 I N 1.632 122.256 120.570 0.090 0.000 2.498 171 I HA 0.046 4.217 4.170 0.001 0.000 0.301 171 I C 1.458 177.614 176.117 0.066 0.000 0.984 171 I CA -0.435 60.912 61.300 0.079 0.000 1.204 171 I CB 1.603 39.643 38.000 0.068 0.000 1.362 171 I HN 0.588 nan 8.210 nan 0.000 0.471 172 E N 2.540 122.778 120.200 0.063 0.000 2.114 172 E HA -0.287 4.064 4.350 0.001 0.000 0.199 172 E C 1.680 178.307 176.600 0.045 0.000 1.008 172 E CA 2.102 58.536 56.400 0.056 0.000 0.810 172 E CB -0.087 29.644 29.700 0.052 0.000 0.739 172 E HN 0.896 nan 8.360 nan 0.000 0.456 173 D N -1.218 119.206 120.400 0.040 0.000 2.378 173 D HA 0.048 4.689 4.640 0.001 0.000 0.222 173 D C 1.465 177.785 176.300 0.032 0.000 0.980 173 D CA 0.969 54.989 54.000 0.033 0.000 0.907 173 D CB -0.533 nan 40.800 nan 0.000 0.899 173 D HN 0.343 nan 8.370 nan 0.000 0.527 174 G N -1.415 107.408 108.800 0.038 0.000 2.176 174 G HA2 -0.138 3.823 3.960 0.001 0.000 0.232 174 G HA3 -0.138 3.823 3.960 0.001 0.000 0.232 174 G C 0.806 175.727 174.900 0.035 0.000 0.986 174 G CA 0.672 45.793 45.100 0.035 0.000 0.643 174 G HN 0.784 nan 8.290 nan 0.000 0.522 175 S N -1.499 114.224 115.700 0.038 0.000 2.646 175 S HA 0.760 5.231 4.470 0.001 0.000 0.273 175 S C 0.315 174.945 174.600 0.050 0.000 1.168 175 S CA 0.131 58.354 58.200 0.039 0.000 1.013 175 S CB 1.535 64.758 63.200 0.038 0.000 1.098 175 S HN 0.747 nan 8.310 nan 0.000 0.544 176 V N 1.615 121.562 119.914 0.054 0.000 2.680 176 V HA 0.486 4.607 4.120 0.001 0.000 0.309 176 V C -0.757 175.392 176.094 0.092 0.000 1.052 176 V CA -0.615 61.728 62.300 0.071 0.000 0.908 176 V CB 1.900 33.755 31.823 0.053 0.000 1.001 176 V HN 0.785 nan 8.190 nan 0.000 0.431 177 Q N 3.723 123.608 119.800 0.142 0.000 2.325 177 Q HA 0.587 4.927 4.340 0.001 0.000 0.262 177 Q C -1.490 174.640 176.000 0.217 0.000 0.968 177 Q CA -0.076 55.840 55.803 0.189 0.000 0.877 177 Q CB 1.396 30.276 28.738 0.236 0.000 1.253 177 Q HN 0.680 nan 8.270 nan 0.000 0.448 178 L N 2.596 123.917 121.223 0.164 0.000 2.334 178 L HA 0.840 5.181 4.340 0.001 0.000 0.277 178 L C -0.388 176.536 176.870 0.090 0.000 1.075 178 L CA -0.986 53.915 54.840 0.102 0.000 0.804 178 L CB 1.611 43.703 42.059 0.055 0.000 1.174 178 L HN 0.827 nan 8.230 nan 0.000 0.438 179 A N 1.799 124.603 122.820 -0.027 0.000 2.605 179 A HA 0.320 4.641 4.320 0.001 0.000 0.293 179 A C -0.999 176.497 177.584 -0.145 0.000 1.216 179 A CA -0.568 51.293 52.037 -0.293 0.000 0.742 179 A CB 0.577 19.343 19.000 -0.391 0.000 1.170 179 A HN 0.638 nan 8.150 nan 0.000 0.443 180 D N 1.529 121.853 120.400 -0.125 0.000 2.339 180 D HA 0.340 4.981 4.640 0.001 0.000 0.256 180 D C -0.372 175.811 176.300 -0.195 0.000 1.214 180 D CA 0.702 54.663 54.000 -0.065 0.000 0.877 180 D CB 0.218 41.085 40.800 0.111 0.000 1.111 180 D HN 0.544 nan 8.370 nan 0.000 0.478 181 H N 2.798 121.462 119.070 -0.677 0.000 2.488 181 H HA 0.335 4.891 4.556 0.001 0.000 0.322 181 H C -0.795 173.982 175.328 -0.919 0.000 1.078 181 H CA -0.274 55.311 56.048 -0.772 0.000 1.260 181 H CB 0.574 29.540 29.762 -1.327 0.000 1.425 181 H HN 0.343 nan 8.280 nan 0.000 0.471 182 Y N 1.758 121.996 120.300 -0.102 0.000 2.328 182 Y HA 0.283 4.834 4.550 0.001 0.000 0.333 182 Y C 0.062 175.960 175.900 -0.002 0.000 0.958 182 Y CA -0.608 57.486 58.100 -0.010 0.000 1.167 182 Y CB 1.499 40.004 38.460 0.076 0.000 1.151 182 Y HN 0.559 nan 8.280 nan 0.000 0.470 183 Q N 2.140 121.998 119.800 0.096 0.000 2.397 183 Q HA 0.834 5.175 4.340 0.001 0.000 0.275 183 Q C -1.677 174.385 176.000 0.104 0.000 1.090 183 Q CA -0.734 55.142 55.803 0.121 0.000 0.809 183 Q CB 2.184 31.029 28.738 0.178 0.000 1.362 183 Q HN 0.756 nan 8.270 nan 0.000 0.431 184 Q N 1.849 121.704 119.800 0.091 0.000 2.359 184 Q HA 0.607 4.948 4.340 0.001 0.000 0.274 184 Q C -1.859 174.167 176.000 0.044 0.000 1.074 184 Q CA -0.811 55.015 55.803 0.038 0.000 0.810 184 Q CB 1.931 30.693 28.738 0.040 0.000 1.342 184 Q HN 0.798 nan 8.270 nan 0.000 0.427 185 N N 0.753 119.424 118.700 -0.049 0.000 2.258 185 N HA 0.744 5.485 4.740 0.001 0.000 0.299 185 N C -1.047 174.475 175.510 0.020 0.000 1.047 185 N CA -0.180 52.884 53.050 0.022 0.000 0.814 185 N CB 2.375 40.811 38.487 -0.084 0.000 1.413 185 N HN 0.812 nan 8.380 nan 0.000 0.478 186 T N -1.317 113.365 114.554 0.215 0.000 2.848 186 T HA 0.622 4.972 4.350 0.001 0.000 0.285 186 T C -2.971 171.947 174.700 0.363 0.000 0.995 186 T CA -2.322 59.926 62.100 0.247 0.000 0.970 186 T CB 1.968 70.922 68.868 0.145 0.000 0.976 186 T HN 0.069 nan 8.240 nan 0.000 0.441 187 P HA 0.294 nan 4.420 nan 0.000 0.269 187 P C 0.453 177.862 177.300 0.183 0.000 1.215 187 P CA -0.384 62.870 63.100 0.258 0.000 0.780 187 P CB 0.648 32.447 31.700 0.164 0.000 0.898 188 I N 0.506 121.162 120.570 0.143 0.000 2.494 188 I HA 0.072 4.243 4.170 0.001 0.000 0.250 188 I C 1.589 177.749 176.117 0.073 0.000 1.112 188 I CA 0.727 62.088 61.300 0.102 0.000 1.438 188 I CB -0.630 37.419 38.000 0.082 0.000 1.111 188 I HN 0.403 nan 8.210 nan 0.000 0.431 189 G N 0.075 108.912 108.800 0.060 0.000 2.569 189 G HA2 0.011 3.972 3.960 0.001 0.000 0.249 189 G HA3 0.011 3.972 3.960 0.001 0.000 0.249 189 G C 0.076 175.001 174.900 0.043 0.000 1.216 189 G CA -0.177 44.948 45.100 0.041 0.000 0.845 189 G HN 0.171 nan 8.290 nan 0.000 0.568 190 D N -0.331 120.088 120.400 0.032 0.000 2.339 190 D HA 0.224 4.865 4.640 0.001 0.000 0.217 190 D C 1.564 177.878 176.300 0.024 0.000 1.050 190 D CA 0.268 54.287 54.000 0.031 0.000 0.856 190 D CB 0.589 41.404 40.800 0.026 0.000 0.922 190 D HN 0.709 nan 8.370 nan 0.000 0.518 191 G N 1.631 110.441 108.800 0.018 0.000 2.634 191 G HA2 0.411 4.372 3.960 0.001 0.000 0.255 191 G HA3 0.411 4.372 3.960 0.001 0.000 0.255 191 G C -2.373 172.532 174.900 0.009 0.000 1.205 191 G CA -0.868 44.236 45.100 0.008 0.000 0.884 191 G HN 0.144 nan 8.290 nan 0.000 0.549 192 P HA 0.516 nan 4.420 nan 0.000 0.279 192 P C -0.113 177.180 177.300 -0.010 0.000 1.239 192 P CA -0.208 62.895 63.100 0.004 0.000 0.789 192 P CB 1.166 32.865 31.700 -0.002 0.000 0.933 193 V N 2.626 122.540 119.914 0.001 0.000 3.126 193 V HA 0.489 4.609 4.120 0.001 0.000 0.314 193 V C -0.486 175.610 176.094 0.004 0.000 1.138 193 V CA -1.448 60.831 62.300 -0.034 0.000 1.034 193 V CB 1.388 33.183 31.823 -0.046 0.000 1.075 193 V HN 0.298 nan 8.190 nan 0.000 0.442 194 L N 2.728 123.940 121.223 -0.019 0.000 2.281 194 L HA 0.473 4.814 4.340 0.001 0.000 0.285 194 L C -0.697 176.241 176.870 0.114 0.000 1.074 194 L CA -0.143 54.699 54.840 0.003 0.000 0.817 194 L CB 0.907 42.921 42.059 -0.075 0.000 1.168 194 L HN 0.532 nan 8.230 nan 0.000 0.434 195 L N 6.454 127.729 121.223 0.085 0.000 2.265 195 L HA 0.452 4.793 4.340 0.001 0.000 0.289 195 L C -1.843 175.087 176.870 0.100 0.000 1.033 195 L CA -1.690 53.205 54.840 0.091 0.000 0.814 195 L CB 1.421 43.515 42.059 0.058 0.000 1.203 195 L HN 0.423 nan 8.230 nan 0.000 0.423 196 P HA 0.267 nan 4.420 nan 0.000 0.278 196 P C -1.175 176.310 177.300 0.307 0.000 1.266 196 P CA -0.615 62.670 63.100 0.309 0.000 0.807 196 P CB 1.319 33.254 31.700 0.393 0.000 1.094 197 D N 0.214 120.861 120.400 0.411 0.000 2.312 197 D HA 0.173 4.814 4.640 0.001 0.000 0.248 197 D C 0.177 176.605 176.300 0.213 0.000 1.086 197 D CA -0.126 54.013 54.000 0.231 0.000 0.948 197 D CB 0.105 41.031 40.800 0.209 0.000 1.162 197 D HN 0.210 nan 8.370 nan 0.000 0.446 198 N N 2.013 120.812 118.700 0.165 0.000 2.357 198 N HA 0.009 4.750 4.740 0.001 0.000 0.257 198 N C 0.188 175.822 175.510 0.208 0.000 1.250 198 N CA 0.668 53.810 53.050 0.154 0.000 0.862 198 N CB 0.093 38.661 38.487 0.135 0.000 1.066 198 N HN 0.506 nan 8.380 nan 0.000 0.468 199 H N -0.522 118.605 119.070 0.094 0.000 2.917 199 H HA 0.410 4.967 4.556 0.002 0.000 0.269 199 H C -1.283 174.120 175.328 0.124 0.000 1.488 199 H CA -0.845 55.237 56.048 0.057 0.000 1.173 199 H CB 0.825 30.522 29.762 -0.108 0.000 1.868 199 H HN 0.514 nan 8.280 nan 0.000 0.600 200 Y N -0.508 119.742 120.300 -0.083 0.000 2.625 200 Y HA 0.694 5.244 4.550 0.002 0.000 0.338 200 Y C -1.837 173.961 175.900 -0.171 0.000 1.123 200 Y CA -1.416 56.498 58.100 -0.310 0.000 1.046 200 Y CB 1.583 39.629 38.460 -0.690 0.000 1.299 200 Y HN 0.513 nan 8.280 nan 0.000 0.464 201 L N 2.648 123.826 121.223 -0.075 0.000 2.329 201 L HA 0.609 4.950 4.340 0.001 0.000 0.279 201 L C -0.277 176.574 176.870 -0.032 0.000 1.014 201 L CA -0.981 53.786 54.840 -0.122 0.000 0.814 201 L CB 2.042 44.031 42.059 -0.117 0.000 1.257 201 L HN 0.819 nan 8.230 nan 0.000 0.424 202 S N 1.606 117.289 115.700 -0.029 0.000 2.474 202 S HA 0.505 4.976 4.470 0.001 0.000 0.321 202 S C -0.487 174.117 174.600 0.008 0.000 1.080 202 S CA -0.420 57.803 58.200 0.039 0.000 1.106 202 S CB 1.281 64.535 63.200 0.090 0.000 0.984 202 S HN 0.679 nan 8.310 nan 0.000 0.464 203 T N 3.817 118.380 114.554 0.015 0.000 2.841 203 T HA 0.626 4.977 4.350 0.001 0.000 0.283 203 T C -1.286 173.466 174.700 0.086 0.000 1.000 203 T CA -0.512 61.610 62.100 0.036 0.000 0.977 203 T CB 1.356 70.216 68.868 -0.014 0.000 0.979 203 T HN 0.684 nan 8.240 nan 0.000 0.446 204 Q N 2.382 122.249 119.800 0.111 0.000 2.321 204 Q HA 0.694 5.035 4.340 0.001 0.000 0.270 204 Q C -1.220 174.849 176.000 0.115 0.000 1.032 204 Q CA -0.685 55.196 55.803 0.130 0.000 0.784 204 Q CB 2.573 31.397 28.738 0.144 0.000 1.264 204 Q HN 0.577 nan 8.270 nan 0.000 0.448 205 V N 1.204 121.183 119.914 0.109 0.000 2.604 205 V HA 0.919 5.040 4.120 0.001 0.000 0.305 205 V C -0.855 175.269 176.094 0.050 0.000 1.043 205 V CA -0.809 61.500 62.300 0.015 0.000 0.888 205 V CB 1.871 33.578 31.823 -0.193 0.000 0.995 205 V HN 0.816 nan 8.190 nan 0.000 0.429 206 A N 5.580 128.403 122.820 0.006 0.000 2.330 206 A HA 0.891 5.211 4.320 0.001 0.000 0.313 206 A C -1.043 176.518 177.584 -0.039 0.000 1.124 206 A CA -0.509 51.536 52.037 0.014 0.000 0.774 206 A CB 0.911 19.927 19.000 0.028 0.000 1.198 206 A HN 0.772 nan 8.150 nan 0.000 0.465 207 L N 2.437 123.611 121.223 -0.081 0.000 2.317 207 L HA 0.730 5.071 4.340 0.001 0.000 0.281 207 L C 0.500 177.341 176.870 -0.048 0.000 1.024 207 L CA -0.361 54.364 54.840 -0.193 0.000 0.810 207 L CB 1.914 43.608 42.059 -0.608 0.000 1.240 207 L HN 0.939 nan 8.230 nan 0.000 0.427 208 S N 1.458 117.213 115.700 0.091 0.000 2.819 208 S HA 0.698 5.169 4.470 0.001 0.000 0.299 208 S C -1.243 173.479 174.600 0.204 0.000 1.192 208 S CA -1.123 57.204 58.200 0.211 0.000 0.847 208 S CB 2.374 65.631 63.200 0.095 0.000 1.224 208 S HN 0.346 nan 8.310 nan 0.000 0.537 209 K N 0.876 121.345 120.400 0.115 0.000 2.385 209 K HA 0.514 4.835 4.320 0.001 0.000 0.248 209 K C -1.753 174.970 176.600 0.206 0.000 0.955 209 K CA -0.500 55.849 56.287 0.103 0.000 0.816 209 K CB 1.761 34.250 32.500 -0.018 0.000 1.250 209 K HN 0.797 nan 8.250 nan 0.000 0.434 210 D N 3.225 123.868 120.400 0.405 0.000 2.359 210 D HA 0.151 4.792 4.640 0.001 0.000 0.230 210 D C -1.386 174.925 176.300 0.018 0.000 1.118 210 D CA -2.211 51.830 54.000 0.068 0.000 0.844 210 D CB 1.242 41.967 40.800 -0.125 0.000 1.059 210 D HN 0.074 nan 8.370 nan 0.000 0.493 211 P HA -0.173 nan 4.420 nan 0.000 0.217 211 P C 0.350 177.634 177.300 -0.028 0.000 1.148 211 P CA 0.931 64.033 63.100 0.003 0.000 0.834 211 P CB 0.385 32.083 31.700 -0.002 0.000 0.783 212 N N -0.353 118.309 118.700 -0.064 0.000 2.322 212 N HA 0.004 4.745 4.740 0.001 0.000 0.194 212 N C 0.325 175.759 175.510 -0.127 0.000 1.126 212 N CA 0.329 53.332 53.050 -0.079 0.000 0.845 212 N CB -0.186 38.254 38.487 -0.080 0.000 0.976 212 N HN 0.298 nan 8.380 nan 0.000 0.475 213 E N 1.014 121.085 120.200 -0.214 0.000 2.081 213 E HA 0.347 4.698 4.350 0.001 0.000 0.281 213 E C 0.741 177.243 176.600 -0.163 0.000 0.986 213 E CA -0.244 55.957 56.400 -0.331 0.000 0.796 213 E CB 0.652 29.845 29.700 -0.844 0.000 1.085 213 E HN 0.138 nan 8.360 nan 0.000 0.398 214 K N 4.393 124.745 120.400 -0.080 0.000 2.418 214 K HA 0.133 4.454 4.320 0.001 0.000 0.195 214 K C 0.884 177.504 176.600 0.034 0.000 1.035 214 K CA 0.648 56.929 56.287 -0.010 0.000 1.003 214 K CB -0.276 32.217 32.500 -0.011 0.000 0.793 214 K HN 0.448 nan 8.250 nan 0.000 0.494 215 R N 0.870 121.388 120.500 0.030 0.000 2.543 215 R HA 0.195 4.536 4.340 0.001 0.000 0.268 215 R C -0.745 175.698 176.300 0.238 0.000 1.067 215 R CA -0.737 55.425 56.100 0.103 0.000 1.142 215 R CB 0.612 30.962 30.300 0.083 0.000 1.110 215 R HN 0.276 nan 8.270 nan 0.000 0.549 216 D N 1.860 122.416 120.400 0.260 0.000 2.401 216 D HA 0.006 4.647 4.640 0.001 0.000 0.254 216 D C -0.643 175.955 176.300 0.496 0.000 1.192 216 D CA 0.785 55.008 54.000 0.372 0.000 0.885 216 D CB 0.288 41.298 40.800 0.350 0.000 1.147 216 D HN 0.500 nan 8.370 nan 0.000 0.478 217 H N 1.464 120.556 119.070 0.037 0.000 2.981 217 H HA 0.498 5.055 4.556 0.001 0.000 0.327 217 H C -1.649 173.074 175.328 -1.009 0.000 1.342 217 H CA -1.119 54.662 56.048 -0.446 0.000 1.123 217 H CB 0.868 30.506 29.762 -0.208 0.000 1.851 217 H HN 0.404 nan 8.280 nan 0.000 0.531 218 M N 2.186 121.176 119.600 -1.017 0.000 2.324 218 M HA 0.469 4.949 4.480 0.001 0.000 0.288 218 M C -2.082 174.142 176.300 -0.125 0.000 1.097 218 M CA -0.785 54.125 55.300 -0.651 0.000 0.928 218 M CB 2.066 34.238 32.600 -0.712 0.000 1.648 218 M HN 0.389 nan 8.290 nan 0.000 0.460 219 V N 5.790 125.687 119.914 -0.028 0.000 2.398 219 V HA 0.562 4.683 4.120 0.001 0.000 0.286 219 V C -0.792 175.307 176.094 0.009 0.000 1.026 219 V CA -0.637 61.663 62.300 -0.000 0.000 0.868 219 V CB 1.690 33.523 31.823 0.017 0.000 0.982 219 V HN 0.831 nan 8.190 nan 0.000 0.443 220 L N 6.654 127.888 121.223 0.019 0.000 2.385 220 L HA 0.714 5.055 4.340 0.001 0.000 0.273 220 L C -1.536 175.307 176.870 -0.046 0.000 0.990 220 L CA -0.568 54.284 54.840 0.020 0.000 0.821 220 L CB 1.715 43.871 42.059 0.162 0.000 1.279 220 L HN 0.559 nan 8.230 nan 0.000 0.412 221 L N 4.676 125.856 121.223 -0.073 0.000 2.381 221 L HA 0.622 4.962 4.340 0.001 0.000 0.274 221 L C -0.797 175.991 176.870 -0.136 0.000 0.988 221 L CA -0.379 54.382 54.840 -0.132 0.000 0.824 221 L CB 2.051 44.040 42.059 -0.118 0.000 1.263 221 L HN 0.584 nan 8.230 nan 0.000 0.410 222 E N 2.033 122.106 120.200 -0.211 0.000 2.340 222 E HA 0.648 4.999 4.350 0.001 0.000 0.273 222 E C -1.898 174.545 176.600 -0.263 0.000 0.891 222 E CA -0.591 55.720 56.400 -0.148 0.000 0.757 222 E CB 2.151 31.798 29.700 -0.089 0.000 1.231 222 E HN 0.337 nan 8.360 nan 0.000 0.439 223 F N 2.406 122.359 119.950 0.005 0.000 2.529 223 F HA 0.598 5.126 4.527 0.002 0.000 0.320 223 F C -0.835 174.968 175.800 0.005 0.000 1.118 223 F CA -0.702 57.309 58.000 0.018 0.000 0.915 223 F CB 2.171 41.183 39.000 0.021 0.000 1.161 223 F HN 0.222 nan 8.300 nan 0.000 0.445 224 V N 3.153 123.198 119.914 0.218 0.000 2.777 224 V HA 0.824 4.945 4.120 0.001 0.000 0.306 224 V C -1.233 174.887 176.094 0.044 0.000 1.112 224 V CA -0.093 62.258 62.300 0.085 0.000 0.917 224 V CB 2.092 33.925 31.823 0.016 0.000 1.018 224 V HN 0.911 nan 8.190 nan 0.000 0.426 225 T N 3.929 118.462 114.554 -0.035 0.000 2.903 225 T HA 0.886 5.237 4.350 0.001 0.000 0.299 225 T C -0.173 174.367 174.700 -0.267 0.000 1.093 225 T CA -0.072 61.955 62.100 -0.122 0.000 1.002 225 T CB 1.778 70.594 68.868 -0.087 0.000 1.127 225 T HN 1.883 nan 8.240 nan 0.000 0.488 226 A N 1.503 124.040 122.820 -0.472 0.000 2.322 226 A HA 0.927 5.248 4.320 0.001 0.000 0.269 226 A C 0.445 177.707 177.584 -0.537 0.000 1.094 226 A CA -0.146 51.503 52.037 -0.647 0.000 0.807 226 A CB 0.041 18.228 19.000 -1.356 0.000 1.047 226 A HN 1.838 nan 8.150 nan 0.000 0.487 227 A N -0.555 121.870 122.820 -0.659 0.000 2.588 227 A HA 0.807 5.127 4.320 0.001 0.000 0.290 227 A C 0.528 177.695 177.584 -0.696 0.000 1.136 227 A CA 0.008 51.648 52.037 -0.661 0.000 0.681 227 A CB 0.454 19.021 19.000 -0.722 0.000 1.282 227 A HN 2.615 nan 8.150 nan 0.000 0.421 228 G N -1.295 107.296 108.800 -0.348 0.000 2.231 228 G HA2 -0.078 3.883 3.960 0.001 0.000 0.206 228 G HA3 -0.078 3.883 3.960 0.001 0.000 0.206 228 G C -0.106 174.787 174.900 -0.011 0.000 0.996 228 G CA 0.194 45.253 45.100 -0.067 0.000 0.645 228 G HN 1.007 nan 8.290 nan 0.000 0.498 229 I N 1.581 122.089 120.570 -0.103 0.000 2.498 229 I HA 0.534 4.704 4.170 0.001 0.000 0.290 229 I C 0.810 176.928 176.117 0.002 0.000 1.032 229 I CA -0.078 61.121 61.300 -0.167 0.000 1.073 229 I CB 2.388 40.092 38.000 -0.494 0.000 1.251 229 I HN 0.162 nan 8.210 nan 0.000 0.426 230 T N -0.480 114.092 114.554 0.029 0.000 3.332 230 T HA 0.258 4.609 4.350 0.001 0.000 0.304 230 T C -0.157 174.606 174.700 0.105 0.000 0.971 230 T CA -0.387 61.767 62.100 0.091 0.000 0.954 230 T CB -0.571 68.318 68.868 0.036 0.000 1.175 230 T HN 0.710 nan 8.240 nan 0.000 0.519 231 H N 0.000 119.138 119.070 0.113 0.000 2.539 231 H HA 0.000 4.557 4.556 0.001 0.000 0.296 231 H CA 0.000 56.107 56.048 0.098 0.000 1.023 231 H CB 0.000 29.805 29.762 0.072 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496