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 2c3f_1_A DATA FIRST_RESID 7 DATA SEQUENCE LRVQFKRMKA AEWARSDVIL LESEIGFETD TGFARAGDGH NRFSDLGYIS DATA SEQUENCE PLDYNLLTNK PNIDGLATKV ETAQKLQQKA DKETVYTKAE SKQELDKKLN DATA SEQUENCE LKGGVMTGQL KFKPAXXXXX XXXTGGAVNI DLSSTRGAGV VVYSDNDTSD DATA SEQUENCE GPLMSLRTGK ETFNQSALFV DYKGTTNAVN IAMRQPTTPN FSSALNITSG DATA SEQUENCE NENGSAMQLR GSEKALGTLK ITHENPSIGA DYDKNAAALS IDIVKKTNGA DATA SEQUENCE GTAAQGIYIN STSGTTGKLL RIRNLSDDKF YVKSDGGFYA KETSQIDGNL DATA SEQUENCE KLKDPTANDH AATKAYVDKA ISELKKLILK 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.847 176.870 -0.038 0.000 1.165 7 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 7 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 8 R N 2.197 122.666 120.500 -0.052 0.000 2.320 8 R HA 0.692 5.023 4.340 -0.015 0.000 0.319 8 R C -0.892 175.343 176.300 -0.109 0.000 0.969 8 R CA -0.706 55.358 56.100 -0.060 0.000 0.857 8 R CB 1.836 32.108 30.300 -0.046 0.000 1.160 8 R HN 0.245 nan 8.270 nan 0.000 0.491 9 V N 3.565 123.387 119.914 -0.154 0.000 2.583 9 V HA 0.143 4.254 4.120 -0.015 0.000 0.287 9 V C 0.309 176.136 176.094 -0.446 0.000 1.051 9 V CA -0.209 61.897 62.300 -0.323 0.000 1.010 9 V CB 1.303 32.886 31.823 -0.399 0.000 0.988 9 V HN 0.691 nan 8.190 nan 0.000 0.478 10 Q N 2.435 121.949 119.800 -0.476 0.000 2.351 10 Q HA 0.655 4.986 4.340 -0.015 0.000 0.273 10 Q C -1.572 174.097 176.000 -0.551 0.000 1.077 10 Q CA -0.538 55.024 55.803 -0.400 0.000 0.843 10 Q CB 2.685 31.336 28.738 -0.146 0.000 1.367 10 Q HN 0.615 nan 8.270 nan 0.000 0.449 11 F N 0.310 120.271 119.950 0.019 0.000 2.556 11 F HA 0.378 4.908 4.527 0.005 0.000 0.327 11 F C 0.163 176.053 175.800 0.150 0.000 1.059 11 F CA -1.124 56.931 58.000 0.091 0.000 0.953 11 F CB 1.096 40.164 39.000 0.113 0.000 1.227 11 F HN 0.261 nan 8.300 nan 0.000 0.478 12 K N 2.517 123.145 120.400 0.379 0.000 2.524 12 K HA 0.217 4.528 4.320 -0.015 0.000 0.279 12 K C -0.613 176.264 176.600 0.462 0.000 0.993 12 K CA 0.240 56.723 56.287 0.326 0.000 1.030 12 K CB 0.287 33.009 32.500 0.370 0.000 0.891 12 K HN 0.767 nan 8.250 nan 0.000 0.488 13 R N 3.756 124.407 120.500 0.251 0.000 2.629 13 R HA 0.576 4.907 4.340 -0.015 0.000 0.266 13 R C -0.978 175.269 176.300 -0.089 0.000 1.051 13 R CA -0.970 55.316 56.100 0.310 0.000 0.895 13 R CB 1.037 31.618 30.300 0.468 0.000 1.246 13 R HN 0.710 nan 8.270 nan 0.000 0.459 14 M N -0.753 118.725 119.600 -0.203 0.000 3.472 14 M HA 0.459 4.930 4.480 -0.015 0.000 0.293 14 M C -1.594 174.592 176.300 -0.190 0.000 1.316 14 M CA -1.367 53.730 55.300 -0.338 0.000 0.857 14 M CB 1.535 33.732 32.600 -0.673 0.000 1.708 14 M HN 0.418 nan 8.290 nan 0.000 0.505 15 K N 0.507 120.819 120.400 -0.147 0.000 2.258 15 K HA 0.481 4.793 4.320 -0.015 0.000 0.264 15 K C 1.108 177.744 176.600 0.061 0.000 1.007 15 K CA 0.420 56.680 56.287 -0.044 0.000 0.941 15 K CB 1.074 33.548 32.500 -0.044 0.000 0.966 15 K HN 0.715 nan 8.250 nan 0.000 0.480 16 A N 2.218 125.112 122.820 0.123 0.000 1.892 16 A HA -0.272 4.039 4.320 -0.015 0.000 0.218 16 A C 2.209 179.915 177.584 0.203 0.000 1.188 16 A CA 2.417 54.591 52.037 0.228 0.000 0.631 16 A CB -0.916 18.192 19.000 0.180 0.000 0.822 16 A HN 0.849 nan 8.150 nan 0.000 0.447 17 A N -0.549 122.335 122.820 0.107 0.000 1.933 17 A HA -0.161 4.150 4.320 -0.015 0.000 0.218 17 A C 1.908 179.529 177.584 0.061 0.000 1.175 17 A CA 1.726 53.811 52.037 0.081 0.000 0.628 17 A CB -0.479 18.547 19.000 0.042 0.000 0.814 17 A HN 0.672 nan 8.150 nan 0.000 0.444 18 E N -1.372 118.831 120.200 0.005 0.000 2.047 18 E HA -0.206 4.135 4.350 -0.015 0.000 0.191 18 E C 1.782 178.342 176.600 -0.067 0.000 0.987 18 E CA 1.122 57.474 56.400 -0.081 0.000 0.799 18 E CB -0.260 29.324 29.700 -0.193 0.000 0.752 18 E HN 0.829 nan 8.360 nan 0.000 0.449 19 W N 0.994 122.230 121.300 -0.107 0.000 2.321 19 W HA -0.240 4.408 4.660 -0.020 0.000 0.306 19 W C 2.527 179.062 176.519 0.027 0.000 1.217 19 W CA 0.989 58.246 57.345 -0.147 0.000 1.257 19 W CB -0.116 29.143 29.460 -0.334 0.000 1.145 19 W HN 0.099 nan 8.180 nan 0.000 0.509 20 A N 0.706 123.717 122.820 0.318 0.000 2.067 20 A HA -0.176 4.135 4.320 -0.015 0.000 0.219 20 A C 1.837 179.514 177.584 0.156 0.000 1.158 20 A CA 1.671 53.847 52.037 0.231 0.000 0.661 20 A CB -0.715 18.385 19.000 0.167 0.000 0.801 20 A HN 0.534 nan 8.150 nan 0.000 0.452 21 R N -1.128 119.443 120.500 0.119 0.000 2.362 21 R HA 0.261 4.592 4.340 -0.015 0.000 0.227 21 R C 0.684 177.025 176.300 0.067 0.000 0.905 21 R CA 0.550 56.694 56.100 0.074 0.000 1.067 21 R CB -0.267 30.055 30.300 0.037 0.000 1.078 21 R HN 0.223 nan 8.270 nan 0.000 0.516 22 S N 0.675 116.434 115.700 0.099 0.000 2.592 22 S HA 0.068 4.529 4.470 -0.015 0.000 0.271 22 S C 0.156 174.825 174.600 0.115 0.000 1.326 22 S CA -0.624 57.614 58.200 0.063 0.000 1.024 22 S CB 0.996 64.217 63.200 0.034 0.000 0.921 22 S HN 0.277 nan 8.310 nan 0.000 0.527 23 D N 2.108 122.553 120.400 0.076 0.000 2.349 23 D HA 0.110 4.741 4.640 -0.015 0.000 0.214 23 D C 0.040 176.410 176.300 0.116 0.000 1.063 23 D CA 0.151 54.205 54.000 0.090 0.000 0.847 23 D CB 0.083 40.917 40.800 0.056 0.000 0.933 23 D HN 0.249 nan 8.370 nan 0.000 0.513 24 V N 2.734 122.737 119.914 0.148 0.000 2.529 24 V HA -0.048 4.064 4.120 -0.015 0.000 0.292 24 V C 0.461 176.697 176.094 0.237 0.000 1.028 24 V CA 0.135 62.544 62.300 0.182 0.000 1.074 24 V CB 0.825 32.772 31.823 0.207 0.000 0.958 24 V HN 0.043 nan 8.190 nan 0.000 0.481 25 I N 6.723 127.395 120.570 0.170 0.000 2.307 25 I HA 0.320 4.481 4.170 -0.015 0.000 0.289 25 I C 0.222 176.424 176.117 0.143 0.000 1.021 25 I CA -0.412 60.975 61.300 0.144 0.000 1.224 25 I CB 1.012 39.073 38.000 0.103 0.000 1.376 25 I HN 0.425 nan 8.210 nan 0.000 0.470 26 L N 6.176 127.488 121.223 0.149 0.000 2.456 26 L HA 0.215 4.547 4.340 -0.015 0.000 0.272 26 L C 0.540 177.455 176.870 0.076 0.000 1.189 26 L CA -0.326 54.592 54.840 0.131 0.000 0.846 26 L CB 0.449 42.580 42.059 0.120 0.000 1.111 26 L HN 0.356 nan 8.230 nan 0.000 0.475 27 L N 1.851 123.123 121.223 0.082 0.000 2.476 27 L HA 0.094 4.425 4.340 -0.015 0.000 0.264 27 L C 0.827 177.718 176.870 0.036 0.000 1.224 27 L CA -0.181 54.694 54.840 0.059 0.000 0.821 27 L CB 0.054 42.152 42.059 0.065 0.000 1.101 27 L HN 0.602 nan 8.230 nan 0.000 0.488 28 E N 0.920 121.137 120.200 0.029 0.000 2.493 28 E HA -0.060 4.281 4.350 -0.015 0.000 0.255 28 E C 0.719 177.330 176.600 0.018 0.000 0.999 28 E CA 0.784 57.191 56.400 0.012 0.000 0.934 28 E CB 0.292 30.006 29.700 0.023 0.000 0.940 28 E HN 0.780 nan 8.360 nan 0.000 0.473 29 S N 1.946 117.647 115.700 0.002 0.000 2.691 29 S HA -0.312 4.149 4.470 -0.015 0.000 0.262 29 S C 0.206 174.826 174.600 0.033 0.000 1.284 29 S CA 1.213 59.419 58.200 0.009 0.000 1.372 29 S CB -1.497 61.715 63.200 0.020 0.000 1.693 29 S HN 0.754 nan 8.310 nan 0.000 0.647 30 E N 1.396 121.629 120.200 0.055 0.000 2.344 30 E HA 0.502 4.843 4.350 -0.015 0.000 0.270 30 E C -0.064 176.596 176.600 0.100 0.000 1.021 30 E CA -0.343 56.124 56.400 0.111 0.000 0.887 30 E CB 0.370 30.149 29.700 0.132 0.000 0.997 30 E HN 0.609 nan 8.360 nan 0.000 0.429 31 I N 3.229 123.875 120.570 0.126 0.000 2.440 31 I HA 0.339 4.500 4.170 -0.015 0.000 0.294 31 I C 0.647 176.863 176.117 0.165 0.000 0.995 31 I CA -0.229 61.072 61.300 0.003 0.000 1.306 31 I CB 1.621 39.388 38.000 -0.388 0.000 1.407 31 I HN 0.549 nan 8.210 nan 0.000 0.501 32 G N 5.015 113.927 108.800 0.187 0.000 2.524 32 G HA2 0.617 4.568 3.960 -0.015 0.000 0.310 32 G HA3 0.617 4.568 3.960 -0.015 0.000 0.310 32 G C -1.805 173.310 174.900 0.359 0.000 1.279 32 G CA -0.310 44.977 45.100 0.311 0.000 0.974 32 G HN 0.343 nan 8.290 nan 0.000 0.484 33 F N 0.689 120.806 119.950 0.279 0.000 2.507 33 F HA 0.516 5.037 4.527 -0.010 0.000 0.325 33 F C -0.048 175.978 175.800 0.377 0.000 1.116 33 F CA -1.138 57.019 58.000 0.262 0.000 0.930 33 F CB 2.151 41.289 39.000 0.231 0.000 1.146 33 F HN 0.438 nan 8.300 nan 0.000 0.447 34 E N 3.470 123.479 120.200 -0.318 0.000 2.105 34 E HA 0.130 4.471 4.350 -0.015 0.000 0.285 34 E C 0.715 176.895 176.600 -0.700 0.000 1.055 34 E CA 0.137 56.400 56.400 -0.228 0.000 0.843 34 E CB 0.974 30.661 29.700 -0.022 0.000 1.067 34 E HN 0.774 nan 8.360 nan 0.000 0.398 35 T N -0.387 113.953 114.554 -0.356 0.000 2.995 35 T HA -0.148 4.193 4.350 -0.015 0.000 0.269 35 T C 1.069 175.655 174.700 -0.191 0.000 1.091 35 T CA 1.070 63.023 62.100 -0.246 0.000 1.128 35 T CB -0.020 68.857 68.868 0.016 0.000 0.891 35 T HN 0.420 nan 8.240 nan 0.000 0.492 36 D N 1.450 121.740 120.400 -0.184 0.000 2.367 36 D HA -0.004 4.628 4.640 -0.015 0.000 0.207 36 D C 1.850 178.014 176.300 -0.226 0.000 1.034 36 D CA 0.997 54.912 54.000 -0.143 0.000 0.861 36 D CB -0.515 40.236 40.800 -0.082 0.000 0.943 36 D HN 0.619 nan 8.370 nan 0.000 0.515 37 T N -4.649 109.683 114.554 -0.370 0.000 2.969 37 T HA 0.384 4.725 4.350 -0.015 0.000 0.250 37 T C 1.782 175.939 174.700 -0.904 0.000 1.021 37 T CA 0.566 62.279 62.100 -0.645 0.000 1.003 37 T CB 0.276 68.714 68.868 -0.717 0.000 1.040 37 T HN 0.268 nan 8.240 nan 0.000 0.492 38 G N 1.395 109.817 108.800 -0.629 0.000 2.162 38 G HA2 -0.186 3.765 3.960 -0.015 0.000 0.260 38 G HA3 -0.186 3.765 3.960 -0.015 0.000 0.260 38 G C -0.233 174.637 174.900 -0.051 0.000 0.976 38 G CA 0.095 45.014 45.100 -0.301 0.000 0.655 38 G HN 0.517 nan 8.290 nan 0.000 0.533 39 F N 1.022 120.907 119.950 -0.110 0.000 2.397 39 F HA 0.820 5.337 4.527 -0.016 0.000 0.331 39 F C 0.640 176.520 175.800 0.134 0.000 1.090 39 F CA -1.398 56.625 58.000 0.037 0.000 1.065 39 F CB 1.589 40.609 39.000 0.034 0.000 1.184 39 F HN 0.327 nan 8.300 nan 0.000 0.499 40 A N 3.360 126.427 122.820 0.412 0.000 2.330 40 A HA 0.950 5.261 4.320 -0.015 0.000 0.329 40 A C -0.462 177.209 177.584 0.144 0.000 1.135 40 A CA -0.837 51.376 52.037 0.293 0.000 0.817 40 A CB 1.372 20.478 19.000 0.176 0.000 1.269 40 A HN 0.820 nan 8.150 nan 0.000 0.469 41 R N -0.418 120.063 120.500 -0.031 0.000 2.771 41 R HA 0.698 5.029 4.340 -0.015 0.000 0.274 41 R C -0.913 175.254 176.300 -0.220 0.000 0.987 41 R CA -0.634 55.282 56.100 -0.308 0.000 0.908 41 R CB 2.512 32.249 30.300 -0.938 0.000 1.213 41 R HN 0.889 nan 8.270 nan 0.000 0.468 42 A N 0.756 123.448 122.820 -0.214 0.000 2.337 42 A HA 0.739 5.050 4.320 -0.015 0.000 0.329 42 A C 0.005 177.499 177.584 -0.151 0.000 1.146 42 A CA -0.594 51.365 52.037 -0.130 0.000 0.800 42 A CB 1.480 20.426 19.000 -0.089 0.000 1.220 42 A HN 0.753 nan 8.150 nan 0.000 0.472 43 G N 0.129 108.878 108.800 -0.085 0.000 2.569 43 G HA2 0.394 4.345 3.960 -0.015 0.000 0.249 43 G HA3 0.394 4.345 3.960 -0.015 0.000 0.249 43 G C 0.054 174.886 174.900 -0.113 0.000 1.216 43 G CA 0.351 45.394 45.100 -0.095 0.000 0.845 43 G HN 0.796 nan 8.290 nan 0.000 0.568 44 D N -1.850 118.441 120.400 -0.182 0.000 2.398 44 D HA 0.225 4.856 4.640 -0.015 0.000 0.210 44 D C 1.531 177.763 176.300 -0.114 0.000 1.094 44 D CA 0.564 54.451 54.000 -0.189 0.000 0.839 44 D CB 0.151 40.763 40.800 -0.313 0.000 0.963 44 D HN 1.043 nan 8.370 nan 0.000 0.506 45 G N 0.638 109.391 108.800 -0.079 0.000 2.175 45 G HA2 -0.317 3.634 3.960 -0.015 0.000 0.244 45 G HA3 -0.317 3.634 3.960 -0.015 0.000 0.244 45 G C 0.703 175.664 174.900 0.102 0.000 0.982 45 G CA 0.783 45.903 45.100 0.035 0.000 0.641 45 G HN 0.697 nan 8.290 nan 0.000 0.527 46 H N -2.774 116.306 119.070 0.017 0.000 3.051 46 H HA 0.347 4.895 4.556 -0.015 0.000 0.218 46 H C 0.657 175.997 175.328 0.020 0.000 0.898 46 H CA 0.069 56.129 56.048 0.019 0.000 0.989 46 H CB -0.142 29.626 29.762 0.010 0.000 1.343 46 H HN 0.180 nan 8.280 nan 0.000 0.499 47 N N 2.325 120.847 118.700 -0.297 0.000 2.525 47 N HA 0.151 4.882 4.740 -0.015 0.000 0.271 47 N C -0.189 175.296 175.510 -0.042 0.000 1.194 47 N CA -0.220 52.754 53.050 -0.127 0.000 0.964 47 N CB 1.173 39.523 38.487 -0.229 0.000 1.126 47 N HN 0.315 nan 8.380 nan 0.000 0.452 48 R N 0.847 121.362 120.500 0.025 0.000 2.726 48 R HA 0.032 4.363 4.340 -0.015 0.000 0.272 48 R C 1.196 177.538 176.300 0.070 0.000 1.097 48 R CA -0.301 55.855 56.100 0.094 0.000 1.198 48 R CB 0.306 30.678 30.300 0.120 0.000 1.114 48 R HN 0.567 nan 8.270 nan 0.000 0.550 49 F N 1.298 121.239 119.950 -0.014 0.000 2.186 49 F HA -0.214 4.303 4.527 -0.017 0.000 0.299 49 F C 2.398 178.092 175.800 -0.175 0.000 1.090 49 F CA 2.034 59.925 58.000 -0.182 0.000 1.307 49 F CB -0.065 38.779 39.000 -0.259 0.000 1.019 49 F HN 0.568 nan 8.300 nan 0.000 0.489 50 S N -1.170 114.596 115.700 0.109 0.000 2.474 50 S HA -0.159 4.303 4.470 -0.015 0.000 0.235 50 S C 1.292 175.814 174.600 -0.130 0.000 0.997 50 S CA 1.281 59.476 58.200 -0.008 0.000 0.949 50 S CB -0.480 62.765 63.200 0.075 0.000 0.766 50 S HN 0.412 nan 8.310 nan 0.000 0.517 51 D N 1.040 121.362 120.400 -0.129 0.000 2.339 51 D HA 0.303 4.934 4.640 -0.015 0.000 0.217 51 D C 0.256 176.413 176.300 -0.238 0.000 1.050 51 D CA 0.073 53.984 54.000 -0.148 0.000 0.856 51 D CB 0.131 40.885 40.800 -0.076 0.000 0.922 51 D HN 0.432 nan 8.370 nan 0.000 0.518 52 L N 0.293 121.290 121.223 -0.376 0.000 2.379 52 L HA 0.468 4.799 4.340 -0.015 0.000 0.269 52 L C 1.252 177.814 176.870 -0.513 0.000 1.084 52 L CA -0.762 53.808 54.840 -0.450 0.000 0.802 52 L CB 1.311 43.009 42.059 -0.603 0.000 1.175 52 L HN -0.133 nan 8.230 nan 0.000 0.448 53 G N -0.187 108.365 108.800 -0.413 0.000 2.502 53 G HA2 0.412 4.363 3.960 -0.015 0.000 0.305 53 G HA3 0.412 4.363 3.960 -0.015 0.000 0.305 53 G C -1.000 173.623 174.900 -0.461 0.000 1.190 53 G CA -0.370 44.487 45.100 -0.405 0.000 0.933 53 G HN 0.291 nan 8.290 nan 0.000 0.503 54 Y N -0.834 119.332 120.300 -0.224 0.000 2.296 54 Y HA 0.178 4.718 4.550 -0.016 0.000 0.343 54 Y C 1.639 177.436 175.900 -0.171 0.000 1.292 54 Y CA -0.141 57.829 58.100 -0.216 0.000 1.490 54 Y CB 0.965 39.286 38.460 -0.232 0.000 1.359 54 Y HN 0.311 nan 8.280 nan 0.000 0.599 55 I N -0.211 120.392 120.570 0.056 0.000 3.684 55 I HA 0.029 4.190 4.170 -0.015 0.000 0.304 55 I C 0.216 176.324 176.117 -0.016 0.000 1.278 55 I CA 0.788 62.080 61.300 -0.013 0.000 1.272 55 I CB -0.079 37.910 38.000 -0.018 0.000 1.029 55 I HN 0.413 nan 8.210 nan 0.000 0.458 56 S N -0.341 115.351 115.700 -0.013 0.000 2.564 56 S HA 0.547 5.008 4.470 -0.015 0.000 0.274 56 S C -2.508 172.069 174.600 -0.039 0.000 1.124 56 S CA -1.098 57.081 58.200 -0.035 0.000 0.869 56 S CB 1.415 64.585 63.200 -0.050 0.000 1.105 56 S HN -0.115 nan 8.310 nan 0.000 0.472 57 P HA 0.298 nan 4.420 nan 0.000 0.269 57 P C -0.807 176.464 177.300 -0.048 0.000 1.215 57 P CA -0.309 62.769 63.100 -0.036 0.000 0.780 57 P CB 0.345 32.023 31.700 -0.037 0.000 0.898 58 L N 2.035 123.241 121.223 -0.029 0.000 3.193 58 L HA 0.278 4.609 4.340 -0.015 0.000 0.305 58 L C -0.577 176.295 176.870 0.002 0.000 1.299 58 L CA -0.052 54.769 54.840 -0.031 0.000 0.904 58 L CB -0.368 41.679 42.059 -0.020 0.000 1.331 58 L HN 0.249 nan 8.230 nan 0.000 0.588 59 D N -1.717 118.684 120.400 0.002 0.000 2.381 59 D HA 0.043 4.674 4.640 -0.015 0.000 0.235 59 D C 0.995 177.324 176.300 0.049 0.000 1.068 59 D CA -0.432 53.587 54.000 0.032 0.000 0.832 59 D CB 1.030 41.838 40.800 0.013 0.000 1.101 59 D HN 0.195 nan 8.370 nan 0.000 0.515 60 Y N 4.996 125.282 120.300 -0.024 0.000 2.151 60 Y HA -0.300 4.241 4.550 -0.015 0.000 0.284 60 Y C 1.470 177.359 175.900 -0.019 0.000 1.166 60 Y CA 1.891 59.978 58.100 -0.022 0.000 1.163 60 Y CB -0.069 38.380 38.460 -0.018 0.000 0.974 60 Y HN 0.430 nan 8.280 nan 0.000 0.511 61 N N 0.504 119.248 118.700 0.073 0.000 2.192 61 N HA -0.200 4.531 4.740 -0.015 0.000 0.188 61 N C 1.595 177.041 175.510 -0.107 0.000 1.013 61 N CA 1.771 54.815 53.050 -0.009 0.000 0.863 61 N CB -0.472 38.042 38.487 0.046 0.000 0.990 61 N HN 0.464 nan 8.380 nan 0.000 0.430 62 L N 0.372 121.534 121.223 -0.101 0.000 2.558 62 L HA 0.143 4.474 4.340 -0.015 0.000 0.225 62 L C 0.575 177.365 176.870 -0.133 0.000 1.128 62 L CA -0.107 54.676 54.840 -0.095 0.000 0.868 62 L CB -0.147 41.875 42.059 -0.061 0.000 1.006 62 L HN 0.022 nan 8.230 nan 0.000 0.454 63 L N 0.143 121.236 121.223 -0.217 0.000 2.467 63 L HA 0.101 4.432 4.340 -0.015 0.000 0.270 63 L C 0.881 177.645 176.870 -0.178 0.000 1.205 63 L CA -0.021 54.690 54.840 -0.215 0.000 0.828 63 L CB 0.480 42.351 42.059 -0.313 0.000 1.101 63 L HN 0.158 nan 8.230 nan 0.000 0.479 64 T N -1.913 112.566 114.554 -0.126 0.000 2.944 64 T HA 0.298 4.639 4.350 -0.015 0.000 0.284 64 T C 0.387 175.032 174.700 -0.092 0.000 1.010 64 T CA -0.791 61.252 62.100 -0.095 0.000 1.025 64 T CB 1.238 70.067 68.868 -0.064 0.000 1.079 64 T HN 0.640 nan 8.240 nan 0.000 0.516 65 N N 0.136 118.795 118.700 -0.068 0.000 2.735 65 N HA -0.144 4.587 4.740 -0.015 0.000 0.248 65 N C -0.555 174.922 175.510 -0.055 0.000 1.083 65 N CA 0.620 53.641 53.050 -0.050 0.000 0.703 65 N CB -1.077 37.388 38.487 -0.037 0.000 1.005 65 N HN 0.707 nan 8.380 nan 0.000 0.550 66 K N 1.121 121.472 120.400 -0.082 0.000 2.355 66 K HA 0.174 4.485 4.320 -0.015 0.000 0.270 66 K C -1.507 175.097 176.600 0.007 0.000 1.003 66 K CA -0.769 55.473 56.287 -0.076 0.000 0.957 66 K CB 0.354 32.763 32.500 -0.153 0.000 0.939 66 K HN 0.080 nan 8.250 nan 0.000 0.482 67 P HA -0.020 nan 4.420 nan 0.000 0.270 67 P C -0.517 176.821 177.300 0.064 0.000 1.223 67 P CA -0.291 62.845 63.100 0.061 0.000 0.785 67 P CB 0.401 32.149 31.700 0.079 0.000 0.923 68 N N 1.838 120.563 118.700 0.041 0.000 2.971 68 N HA -0.001 4.730 4.740 -0.015 0.000 0.294 68 N C 1.155 176.688 175.510 0.038 0.000 1.210 68 N CA -0.054 53.018 53.050 0.036 0.000 1.157 68 N CB -0.794 37.706 38.487 0.021 0.000 1.450 68 N HN 0.201 nan 8.380 nan 0.000 0.527 69 I N 0.339 120.943 120.570 0.056 0.000 2.208 69 I HA -0.228 3.933 4.170 -0.015 0.000 0.245 69 I C 1.131 177.262 176.117 0.023 0.000 1.097 69 I CA 1.126 62.450 61.300 0.040 0.000 1.363 69 I CB -0.561 37.468 38.000 0.048 0.000 1.051 69 I HN 0.374 nan 8.210 nan 0.000 0.413 70 D N 0.707 121.123 120.400 0.027 0.000 2.350 70 D HA -0.060 4.571 4.640 -0.015 0.000 0.216 70 D C 2.112 178.419 176.300 0.012 0.000 0.968 70 D CA 0.980 54.990 54.000 0.017 0.000 0.894 70 D CB -0.198 40.613 40.800 0.019 0.000 0.909 70 D HN 0.390 nan 8.370 nan 0.000 0.520 71 G N -0.292 108.516 108.800 0.013 0.000 2.880 71 G HA2 0.102 4.053 3.960 -0.015 0.000 0.209 71 G HA3 0.102 4.053 3.960 -0.015 0.000 0.209 71 G C 0.638 175.542 174.900 0.007 0.000 1.157 71 G CA -0.157 44.949 45.100 0.009 0.000 0.779 71 G HN 0.172 nan 8.290 nan 0.000 0.539 72 L N 1.244 122.471 121.223 0.006 0.000 2.312 72 L HA 0.599 4.930 4.340 -0.015 0.000 0.281 72 L C 0.616 177.485 176.870 -0.000 0.000 1.070 72 L CA -0.981 53.861 54.840 0.003 0.000 0.805 72 L CB 1.704 43.764 42.059 0.002 0.000 1.174 72 L HN 0.036 nan 8.230 nan 0.000 0.434 73 A N 1.771 124.590 122.820 -0.002 0.000 2.388 73 A HA 0.479 4.790 4.320 -0.015 0.000 0.257 73 A C 0.403 177.983 177.584 -0.006 0.000 1.095 73 A CA -0.331 51.705 52.037 -0.003 0.000 0.791 73 A CB 0.242 19.240 19.000 -0.003 0.000 1.029 73 A HN 0.748 nan 8.150 nan 0.000 0.489 74 T N 0.175 114.725 114.554 -0.007 0.000 2.899 74 T HA 0.338 4.679 4.350 -0.015 0.000 0.284 74 T C 0.849 175.544 174.700 -0.008 0.000 1.004 74 T CA -0.505 61.589 62.100 -0.009 0.000 1.043 74 T CB 0.998 69.860 68.868 -0.010 0.000 1.013 74 T HN 0.623 nan 8.240 nan 0.000 0.518 75 K N 0.680 121.074 120.400 -0.009 0.000 2.097 75 K HA -0.062 4.249 4.320 -0.015 0.000 0.206 75 K C 2.168 178.763 176.600 -0.008 0.000 1.049 75 K CA 0.974 57.256 56.287 -0.009 0.000 0.933 75 K CB -0.478 32.016 32.500 -0.009 0.000 0.717 75 K HN 0.409 nan 8.250 nan 0.000 0.442 76 V N 1.099 121.008 119.914 -0.008 0.000 2.295 76 V HA -0.246 3.866 4.120 -0.015 0.000 0.246 76 V C 2.404 178.494 176.094 -0.006 0.000 1.049 76 V CA 2.152 64.448 62.300 -0.007 0.000 1.024 76 V CB -0.183 31.636 31.823 -0.008 0.000 0.648 76 V HN 0.380 nan 8.190 nan 0.000 0.447 77 E N -0.547 119.650 120.200 -0.006 0.000 2.106 77 E HA -0.201 4.140 4.350 -0.015 0.000 0.192 77 E C 2.335 178.932 176.600 -0.005 0.000 0.984 77 E CA 1.690 58.087 56.400 -0.005 0.000 0.806 77 E CB -0.534 29.163 29.700 -0.004 0.000 0.750 77 E HN 0.834 nan 8.360 nan 0.000 0.458 78 T N 0.213 114.764 114.554 -0.005 0.000 2.708 78 T HA -0.103 4.238 4.350 -0.015 0.000 0.266 78 T C 2.060 176.757 174.700 -0.005 0.000 1.037 78 T CA 1.556 63.654 62.100 -0.005 0.000 1.146 78 T CB -0.616 68.249 68.868 -0.005 0.000 0.865 78 T HN 0.469 nan 8.240 nan 0.000 0.435 79 A N 1.391 124.208 122.820 -0.006 0.000 1.933 79 A HA -0.153 4.158 4.320 -0.015 0.000 0.218 79 A C 2.379 179.960 177.584 -0.006 0.000 1.175 79 A CA 1.227 53.260 52.037 -0.006 0.000 0.628 79 A CB -0.519 18.477 19.000 -0.006 0.000 0.814 79 A HN 0.382 nan 8.150 nan 0.000 0.444 80 Q N -0.127 119.670 119.800 -0.005 0.000 2.084 80 Q HA -0.171 4.160 4.340 -0.015 0.000 0.202 80 Q C 2.011 178.008 176.000 -0.005 0.000 0.978 80 Q CA 1.797 57.597 55.803 -0.005 0.000 0.844 80 Q CB -0.275 28.461 28.738 -0.005 0.000 0.898 80 Q HN 0.737 nan 8.270 nan 0.000 0.426 81 K N 0.414 120.812 120.400 -0.004 0.000 2.057 81 K HA -0.055 4.256 4.320 -0.015 0.000 0.206 81 K C 2.240 178.837 176.600 -0.004 0.000 1.050 81 K CA 0.750 57.035 56.287 -0.004 0.000 0.935 81 K CB -0.126 32.372 32.500 -0.003 0.000 0.715 81 K HN 0.083 nan 8.250 nan 0.000 0.439 82 L N 1.098 122.318 121.223 -0.005 0.000 2.131 82 L HA -0.257 4.074 4.340 -0.015 0.000 0.210 82 L C 3.127 179.993 176.870 -0.007 0.000 1.092 82 L CA 1.634 56.471 54.840 -0.006 0.000 0.759 82 L CB -0.940 41.115 42.059 -0.006 0.000 0.903 82 L HN 0.346 nan 8.230 nan 0.000 0.435 83 Q N 0.155 119.951 119.800 -0.006 0.000 2.152 83 Q HA -0.295 4.036 4.340 -0.015 0.000 0.206 83 Q C 1.984 177.980 176.000 -0.007 0.000 0.985 83 Q CA 2.060 57.859 55.803 -0.007 0.000 0.863 83 Q CB -0.921 27.813 28.738 -0.006 0.000 0.904 83 Q HN 0.670 nan 8.270 nan 0.000 0.422 84 Q N -0.120 119.676 119.800 -0.006 0.000 2.472 84 Q HA 0.030 4.361 4.340 -0.015 0.000 0.208 84 Q C 0.010 176.006 176.000 -0.006 0.000 0.958 84 Q CA 0.226 56.026 55.803 -0.005 0.000 0.932 84 Q CB 0.333 29.069 28.738 -0.004 0.000 1.007 84 Q HN 0.322 nan 8.270 nan 0.000 0.508 85 K N 0.901 121.297 120.400 -0.007 0.000 2.130 85 K HA 0.448 4.759 4.320 -0.015 0.000 0.268 85 K C -0.522 176.072 176.600 -0.010 0.000 0.983 85 K CA -0.398 55.885 56.287 -0.007 0.000 0.893 85 K CB 1.380 33.877 32.500 -0.006 0.000 1.066 85 K HN -0.024 nan 8.250 nan 0.000 0.450 86 A N 2.988 125.802 122.820 -0.010 0.000 2.450 86 A HA 0.094 4.405 4.320 -0.015 0.000 0.255 86 A C -0.237 177.335 177.584 -0.018 0.000 1.096 86 A CA -0.231 51.797 52.037 -0.015 0.000 0.778 86 A CB -0.026 18.965 19.000 -0.015 0.000 1.031 86 A HN 0.566 nan 8.150 nan 0.000 0.494 87 D N 2.259 122.644 120.400 -0.025 0.000 2.351 87 D HA 0.093 4.724 4.640 -0.015 0.000 0.251 87 D C 1.036 177.316 176.300 -0.034 0.000 1.137 87 D CA 0.040 54.024 54.000 -0.027 0.000 0.879 87 D CB 1.262 42.044 40.800 -0.030 0.000 1.181 87 D HN 0.604 nan 8.370 nan 0.000 0.448 88 K N 1.945 122.328 120.400 -0.028 0.000 2.089 88 K HA -0.271 4.040 4.320 -0.015 0.000 0.210 88 K C 2.061 178.632 176.600 -0.049 0.000 1.048 88 K CA 2.068 58.337 56.287 -0.030 0.000 0.926 88 K CB 0.090 32.579 32.500 -0.019 0.000 0.714 88 K HN 0.583 nan 8.250 nan 0.000 0.448 89 E N 0.245 120.415 120.200 -0.050 0.000 2.204 89 E HA -0.152 4.189 4.350 -0.015 0.000 0.195 89 E C 1.602 178.138 176.600 -0.107 0.000 0.990 89 E CA 1.742 58.104 56.400 -0.064 0.000 0.821 89 E CB -0.892 28.779 29.700 -0.048 0.000 0.750 89 E HN 0.583 nan 8.360 nan 0.000 0.477 90 T N -3.136 111.354 114.554 -0.106 0.000 3.176 90 T HA 0.508 4.849 4.350 -0.015 0.000 0.263 90 T C 0.028 174.623 174.700 -0.176 0.000 1.021 90 T CA 0.084 62.103 62.100 -0.135 0.000 0.905 90 T CB 0.102 68.919 68.868 -0.086 0.000 1.057 90 T HN 0.149 nan 8.240 nan 0.000 0.558 91 V N 1.137 120.934 119.914 -0.194 0.000 2.888 91 V HA 0.441 4.552 4.120 -0.015 0.000 0.309 91 V C -1.375 174.607 176.094 -0.186 0.000 1.114 91 V CA -1.404 60.795 62.300 -0.168 0.000 0.940 91 V CB 2.058 33.843 31.823 -0.063 0.000 1.021 91 V HN 0.346 nan 8.190 nan 0.000 0.426 92 Y N 2.181 122.480 120.300 -0.002 0.000 2.309 92 Y HA 0.404 4.946 4.550 -0.015 0.000 0.327 92 Y C 1.384 177.283 175.900 -0.001 0.000 1.172 92 Y CA -0.151 57.948 58.100 -0.002 0.000 1.280 92 Y CB 1.046 39.505 38.460 -0.002 0.000 1.234 92 Y HN 0.801 nan 8.280 nan 0.000 0.512 93 T N -0.656 114.008 114.554 0.184 0.000 2.802 93 T HA 0.127 4.469 4.350 -0.015 0.000 0.305 93 T C 1.132 175.884 174.700 0.087 0.000 1.053 93 T CA -0.654 61.506 62.100 0.101 0.000 1.058 93 T CB 0.755 69.666 68.868 0.072 0.000 0.988 93 T HN 0.705 nan 8.240 nan 0.000 0.539 94 K N 0.974 121.405 120.400 0.052 0.000 2.074 94 K HA -0.143 4.168 4.320 -0.015 0.000 0.209 94 K C 2.666 179.276 176.600 0.018 0.000 1.048 94 K CA 1.465 57.770 56.287 0.031 0.000 0.926 94 K CB -0.734 31.779 32.500 0.021 0.000 0.713 94 K HN 0.746 nan 8.250 nan 0.000 0.444 95 A N 1.690 124.522 122.820 0.020 0.000 1.883 95 A HA -0.245 4.066 4.320 -0.015 0.000 0.217 95 A C 1.960 179.542 177.584 -0.005 0.000 1.186 95 A CA 1.741 53.782 52.037 0.008 0.000 0.624 95 A CB -0.471 18.537 19.000 0.013 0.000 0.822 95 A HN 0.334 nan 8.150 nan 0.000 0.444 96 E N -0.204 120.004 120.200 0.013 0.000 2.051 96 E HA -0.128 4.213 4.350 -0.015 0.000 0.192 96 E C 2.358 178.876 176.600 -0.138 0.000 0.991 96 E CA 1.337 57.716 56.400 -0.034 0.000 0.799 96 E CB -0.207 29.542 29.700 0.081 0.000 0.748 96 E HN 0.571 nan 8.360 nan 0.000 0.449 97 S N 0.500 116.150 115.700 -0.083 0.000 2.374 97 S HA -0.218 4.243 4.470 -0.015 0.000 0.227 97 S C 2.026 176.574 174.600 -0.086 0.000 1.037 97 S CA 1.355 59.494 58.200 -0.102 0.000 1.024 97 S CB -0.209 62.982 63.200 -0.015 0.000 0.861 97 S HN 0.069 nan 8.310 nan 0.000 0.456 98 K N 0.820 121.189 120.400 -0.052 0.000 2.097 98 K HA -0.092 4.220 4.320 -0.015 0.000 0.206 98 K C 2.858 179.426 176.600 -0.053 0.000 1.049 98 K CA 1.576 57.839 56.287 -0.041 0.000 0.933 98 K CB -1.196 31.290 32.500 -0.023 0.000 0.717 98 K HN 0.660 nan 8.250 nan 0.000 0.442 99 Q N 0.606 120.367 119.800 -0.065 0.000 2.084 99 Q HA -0.128 4.203 4.340 -0.015 0.000 0.202 99 Q C 2.059 178.007 176.000 -0.086 0.000 0.978 99 Q CA 1.854 57.617 55.803 -0.067 0.000 0.844 99 Q CB -0.574 28.124 28.738 -0.067 0.000 0.898 99 Q HN 0.620 nan 8.270 nan 0.000 0.426 100 E N 0.354 120.475 120.200 -0.130 0.000 2.072 100 E HA -0.007 4.334 4.350 -0.015 0.000 0.190 100 E C 2.176 178.720 176.600 -0.093 0.000 0.982 100 E CA 0.929 57.245 56.400 -0.140 0.000 0.803 100 E CB -0.208 29.353 29.700 -0.232 0.000 0.755 100 E HN 0.649 nan 8.360 nan 0.000 0.453 101 L N 1.240 122.415 121.223 -0.079 0.000 2.046 101 L HA -0.185 4.146 4.340 -0.015 0.000 0.208 101 L C 1.849 178.695 176.870 -0.040 0.000 1.077 101 L CA 1.102 55.911 54.840 -0.052 0.000 0.747 101 L CB -0.308 41.726 42.059 -0.040 0.000 0.896 101 L HN -0.025 nan 8.230 nan 0.000 0.432 102 D N 0.155 120.532 120.400 -0.039 0.000 2.354 102 D HA -0.160 4.471 4.640 -0.015 0.000 0.216 102 D C 1.828 178.110 176.300 -0.029 0.000 0.970 102 D CA 1.048 55.030 54.000 -0.030 0.000 0.905 102 D CB -0.021 40.762 40.800 -0.028 0.000 0.903 102 D HN 0.306 nan 8.370 nan 0.000 0.508 103 K N -0.099 120.279 120.400 -0.037 0.000 2.444 103 K HA 0.050 4.361 4.320 -0.015 0.000 0.193 103 K C 0.359 176.941 176.600 -0.031 0.000 1.024 103 K CA 0.248 56.514 56.287 -0.034 0.000 1.077 103 K CB 0.600 33.076 32.500 -0.041 0.000 0.833 103 K HN -0.059 nan 8.250 nan 0.000 0.517 104 K N 1.192 121.574 120.400 -0.030 0.000 2.203 104 K HA 0.236 4.547 4.320 -0.015 0.000 0.251 104 K C -0.608 175.980 176.600 -0.020 0.000 0.944 104 K CA -1.032 55.238 56.287 -0.027 0.000 0.829 104 K CB 1.840 34.322 32.500 -0.029 0.000 1.125 104 K HN -0.113 nan 8.250 nan 0.000 0.430 105 L N 2.732 123.944 121.223 -0.018 0.000 2.367 105 L HA 0.160 4.491 4.340 -0.015 0.000 0.275 105 L C -0.310 176.556 176.870 -0.006 0.000 1.129 105 L CA 0.046 54.879 54.840 -0.011 0.000 0.839 105 L CB 0.160 42.214 42.059 -0.009 0.000 1.133 105 L HN 0.374 nan 8.230 nan 0.000 0.453 106 N N 4.707 123.406 118.700 -0.002 0.000 2.520 106 N HA 0.132 4.863 4.740 -0.015 0.000 0.273 106 N C 1.076 176.589 175.510 0.006 0.000 1.155 106 N CA -0.150 52.901 53.050 0.001 0.000 0.967 106 N CB 1.121 39.609 38.487 0.002 0.000 1.092 106 N HN 0.673 nan 8.380 nan 0.000 0.457 107 L N 1.273 122.501 121.223 0.007 0.000 2.187 107 L HA -0.216 4.115 4.340 -0.015 0.000 0.213 107 L C 2.242 179.120 176.870 0.014 0.000 1.100 107 L CA 0.965 55.812 54.840 0.012 0.000 0.765 107 L CB -0.291 41.775 42.059 0.012 0.000 0.904 107 L HN 0.367 nan 8.230 nan 0.000 0.437 108 K N -0.166 120.240 120.400 0.011 0.000 2.103 108 K HA 0.109 4.420 4.320 -0.015 0.000 0.207 108 K C 0.848 177.456 176.600 0.013 0.000 1.048 108 K CA 0.729 57.022 56.287 0.011 0.000 0.930 108 K CB -0.537 31.968 32.500 0.008 0.000 0.716 108 K HN 0.706 nan 8.250 nan 0.000 0.444 109 G N -2.744 106.064 108.800 0.014 0.000 2.321 109 G HA2 0.421 4.372 3.960 -0.015 0.000 0.339 109 G HA3 0.421 4.372 3.960 -0.015 0.000 0.339 109 G C -0.299 174.609 174.900 0.013 0.000 1.518 109 G CA -0.489 44.621 45.100 0.016 0.000 0.994 109 G HN 0.722 nan 8.290 nan 0.000 0.668 110 G N -1.908 106.901 108.800 0.015 0.000 2.441 110 G HA2 0.682 4.633 3.960 -0.015 0.000 0.294 110 G HA3 0.682 4.633 3.960 -0.015 0.000 0.294 110 G C -1.669 173.239 174.900 0.013 0.000 1.393 110 G CA 0.213 45.320 45.100 0.011 0.000 0.796 110 G HN 1.569 nan 8.290 nan 0.000 0.494 111 V N 2.030 121.949 119.914 0.008 0.000 2.357 111 V HA 0.469 4.580 4.120 -0.015 0.000 0.284 111 V C 0.124 176.219 176.094 0.002 0.000 1.018 111 V CA -0.766 61.539 62.300 0.008 0.000 0.841 111 V CB 1.290 33.117 31.823 0.007 0.000 0.991 111 V HN 0.661 nan 8.190 nan 0.000 0.437 112 M N 3.883 123.484 119.600 0.002 0.000 2.233 112 M HA 0.262 4.734 4.480 -0.015 0.000 0.350 112 M C 1.082 177.377 176.300 -0.008 0.000 1.176 112 M CA 0.131 55.429 55.300 -0.004 0.000 1.150 112 M CB 1.092 33.692 32.600 0.000 0.000 1.530 112 M HN 0.821 nan 8.290 nan 0.000 0.459 113 T N -1.692 112.856 114.554 -0.011 0.000 3.040 113 T HA 0.432 4.773 4.350 -0.015 0.000 0.266 113 T C 0.625 175.317 174.700 -0.014 0.000 1.005 113 T CA 0.042 62.135 62.100 -0.012 0.000 0.906 113 T CB 0.286 69.147 68.868 -0.012 0.000 1.082 113 T HN 0.728 nan 8.240 nan 0.000 0.531 114 G N 0.206 108.997 108.800 -0.015 0.000 3.015 114 G HA2 0.568 4.519 3.960 -0.015 0.000 0.281 114 G HA3 0.568 4.519 3.960 -0.015 0.000 0.281 114 G C -1.591 173.301 174.900 -0.014 0.000 1.386 114 G CA -0.941 44.150 45.100 -0.016 0.000 0.959 114 G HN 0.342 nan 8.290 nan 0.000 0.522 115 Q N -0.476 119.316 119.800 -0.014 0.000 2.304 115 Q HA 0.348 4.679 4.340 -0.015 0.000 0.260 115 Q C -0.969 175.020 176.000 -0.019 0.000 0.965 115 Q CA -0.539 55.260 55.803 -0.007 0.000 0.898 115 Q CB 1.030 29.766 28.738 -0.004 0.000 1.196 115 Q HN 0.356 nan 8.270 nan 0.000 0.402 116 L N 5.241 126.463 121.223 -0.002 0.000 2.255 116 L HA 0.342 4.673 4.340 -0.015 0.000 0.289 116 L C -1.080 175.776 176.870 -0.023 0.000 1.046 116 L CA 0.269 55.083 54.840 -0.043 0.000 0.816 116 L CB 0.675 42.739 42.059 0.009 0.000 1.197 116 L HN 0.513 nan 8.230 nan 0.000 0.427 117 K N 5.008 125.338 120.400 -0.117 0.000 2.138 117 K HA 0.506 4.817 4.320 -0.015 0.000 0.263 117 K C -1.311 175.174 176.600 -0.192 0.000 0.965 117 K CA -0.413 55.849 56.287 -0.041 0.000 0.868 117 K CB 1.487 33.970 32.500 -0.028 0.000 1.083 117 K HN 0.303 nan 8.250 nan 0.000 0.443 118 F N 1.513 121.463 119.950 0.001 0.000 2.507 118 F HA 0.355 4.873 4.527 -0.015 0.000 0.325 118 F C -0.033 175.770 175.800 0.005 0.000 1.116 118 F CA -0.775 57.228 58.000 0.005 0.000 0.930 118 F CB 1.755 40.759 39.000 0.007 0.000 1.146 118 F HN 0.218 nan 8.300 nan 0.000 0.447 119 K N 3.564 124.049 120.400 0.141 0.000 2.814 119 K HA 0.347 4.658 4.320 -0.015 0.000 0.205 119 K C -2.657 173.995 176.600 0.087 0.000 1.093 119 K CA -1.584 54.758 56.287 0.093 0.000 1.035 119 K CB 0.903 33.430 32.500 0.044 0.000 1.220 119 K HN 0.300 nan 8.250 nan 0.000 0.576 120 P HA -0.038 nan 4.420 nan 0.000 0.260 120 P C -0.108 177.229 177.300 0.061 0.000 1.185 120 P CA 0.059 63.216 63.100 0.096 0.000 0.763 120 P CB 0.602 32.357 31.700 0.092 0.000 0.776 131 G N 0.954 109.766 108.800 0.020 0.000 2.531 131 G HA2 0.734 4.685 3.960 -0.015 0.000 0.253 131 G HA3 0.734 4.685 3.960 -0.015 0.000 0.253 131 G C 0.604 175.510 174.900 0.009 0.000 1.439 131 G CA 0.004 45.114 45.100 0.018 0.000 1.056 131 G HN 1.889 nan 8.290 nan 0.000 0.555 132 G N -2.943 105.858 108.800 0.003 0.000 3.055 132 G HA2 0.377 4.329 3.960 -0.015 0.000 0.686 132 G HA3 0.377 4.329 3.960 -0.015 0.000 0.686 132 G C 0.729 175.602 174.900 -0.045 0.000 1.087 132 G CA 0.334 45.418 45.100 -0.028 0.000 0.779 132 G HN 1.658 nan 8.290 nan 0.000 0.599 133 A N 1.085 123.850 122.820 -0.093 0.000 1.940 133 A HA 0.335 4.646 4.320 -0.015 0.000 0.219 133 A C 1.417 178.838 177.584 -0.272 0.000 1.176 133 A CA 2.286 54.239 52.037 -0.141 0.000 0.631 133 A CB 0.081 18.934 19.000 -0.246 0.000 0.814 133 A HN 1.773 nan 8.150 nan 0.000 0.446 134 V N 1.204 120.923 119.914 -0.324 0.000 2.448 134 V HA 0.368 4.479 4.120 -0.015 0.000 0.295 134 V C -0.685 175.346 176.094 -0.106 0.000 1.025 134 V CA -0.853 61.298 62.300 -0.248 0.000 0.859 134 V CB 1.546 33.172 31.823 -0.329 0.000 0.988 134 V HN 0.531 nan 8.190 nan 0.000 0.431 135 N N 5.427 124.101 118.700 -0.042 0.000 2.399 135 N HA 0.546 5.277 4.740 -0.015 0.000 0.284 135 N C -1.531 173.976 175.510 -0.004 0.000 1.025 135 N CA -0.343 52.697 53.050 -0.016 0.000 0.885 135 N CB 1.848 40.335 38.487 -0.001 0.000 1.339 135 N HN 0.602 nan 8.380 nan 0.000 0.487 136 I N 2.051 122.619 120.570 -0.004 0.000 2.410 136 I HA 0.204 4.365 4.170 -0.015 0.000 0.286 136 I C -0.711 175.408 176.117 0.004 0.000 1.009 136 I CA -0.754 60.548 61.300 0.002 0.000 1.111 136 I CB 1.849 39.850 38.000 0.002 0.000 1.262 136 I HN 0.344 nan 8.210 nan 0.000 0.443 137 D N 7.329 127.732 120.400 0.006 0.000 2.414 137 D HA 0.363 4.995 4.640 -0.015 0.000 0.232 137 D C 0.018 176.320 176.300 0.003 0.000 1.070 137 D CA -0.268 53.735 54.000 0.004 0.000 0.839 137 D CB 1.488 42.291 40.800 0.005 0.000 1.079 137 D HN 0.440 nan 8.370 nan 0.000 0.521 138 L N 2.563 123.787 121.223 0.001 0.000 2.700 138 L HA 0.135 4.466 4.340 -0.015 0.000 0.234 138 L C 1.799 178.667 176.870 -0.003 0.000 1.156 138 L CA -0.142 54.698 54.840 0.001 0.000 0.946 138 L CB 0.168 42.228 42.059 0.002 0.000 1.216 138 L HN 0.222 nan 8.230 nan 0.000 0.493 139 S N -0.375 115.322 115.700 -0.005 0.000 2.440 139 S HA -0.123 4.338 4.470 -0.015 0.000 0.238 139 S C 1.828 176.424 174.600 -0.007 0.000 1.010 139 S CA 1.370 59.564 58.200 -0.009 0.000 0.972 139 S CB 0.019 63.213 63.200 -0.009 0.000 0.774 139 S HN 0.399 nan 8.310 nan 0.000 0.501 140 S N -0.099 115.599 115.700 -0.003 0.000 2.559 140 S HA 0.222 4.683 4.470 -0.015 0.000 0.226 140 S C 0.464 175.063 174.600 -0.001 0.000 1.000 140 S CA -0.229 57.969 58.200 -0.002 0.000 0.948 140 S CB 0.757 63.957 63.200 -0.000 0.000 0.870 140 S HN 0.544 nan 8.310 nan 0.000 0.497 141 T N 0.024 114.578 114.554 -0.000 0.000 2.887 141 T HA 0.625 4.966 4.350 -0.015 0.000 0.292 141 T C 0.301 175.002 174.700 0.001 0.000 1.087 141 T CA -0.303 61.797 62.100 0.001 0.000 1.009 141 T CB 1.596 70.467 68.868 0.004 0.000 1.203 141 T HN 0.018 nan 8.240 nan 0.000 0.518 142 R N 0.392 120.893 120.500 0.002 0.000 2.472 142 R HA 0.601 4.932 4.340 -0.015 0.000 0.279 142 R C 0.917 177.219 176.300 0.003 0.000 0.953 142 R CA 0.323 56.424 56.100 0.002 0.000 1.088 142 R CB -0.294 30.007 30.300 0.000 0.000 1.197 142 R HN 0.938 nan 8.270 nan 0.000 0.536 143 G N -0.714 108.090 108.800 0.005 0.000 2.522 143 G HA2 0.579 4.530 3.960 -0.015 0.000 0.304 143 G HA3 0.579 4.530 3.960 -0.015 0.000 0.304 143 G C 0.243 175.149 174.900 0.010 0.000 1.210 143 G CA 0.103 45.207 45.100 0.007 0.000 0.960 143 G HN 0.726 nan 8.290 nan 0.000 0.497 144 A N -0.830 121.997 122.820 0.012 0.000 2.313 144 A HA 0.621 4.932 4.320 -0.015 0.000 0.261 144 A C 1.465 179.061 177.584 0.020 0.000 1.090 144 A CA 0.499 52.546 52.037 0.017 0.000 0.807 144 A CB 0.540 19.551 19.000 0.018 0.000 1.055 144 A HN 1.156 nan 8.150 nan 0.000 0.492 145 G N -0.814 107.998 108.800 0.020 0.000 2.557 145 G HA2 0.351 4.302 3.960 -0.015 0.000 0.213 145 G HA3 0.351 4.302 3.960 -0.015 0.000 0.213 145 G C -0.005 174.910 174.900 0.024 0.000 1.221 145 G CA 0.883 45.994 45.100 0.019 0.000 0.832 145 G HN 0.787 nan 8.290 nan 0.000 0.556 146 V N 0.803 120.732 119.914 0.026 0.000 2.444 146 V HA 0.532 4.643 4.120 -0.015 0.000 0.294 146 V C -0.878 175.245 176.094 0.049 0.000 1.022 146 V CA -0.616 61.703 62.300 0.032 0.000 0.850 146 V CB 1.915 33.748 31.823 0.018 0.000 0.992 146 V HN 0.069 nan 8.190 nan 0.000 0.426 147 V N 6.079 126.039 119.914 0.076 0.000 2.376 147 V HA 0.508 4.619 4.120 -0.015 0.000 0.287 147 V C -0.344 175.851 176.094 0.169 0.000 1.015 147 V CA -0.461 61.916 62.300 0.128 0.000 0.834 147 V CB 1.890 33.796 31.823 0.140 0.000 1.001 147 V HN 0.622 nan 8.190 nan 0.000 0.428 148 V N 6.511 126.516 119.914 0.151 0.000 2.495 148 V HA 0.707 4.818 4.120 -0.015 0.000 0.298 148 V C -0.805 175.399 176.094 0.184 0.000 1.031 148 V CA -0.723 61.625 62.300 0.079 0.000 0.871 148 V CB 1.544 33.376 31.823 0.014 0.000 0.988 148 V HN 0.881 nan 8.190 nan 0.000 0.432 149 Y N 1.231 121.532 120.300 0.003 0.000 2.609 149 Y HA 0.850 5.391 4.550 -0.015 0.000 0.336 149 Y C -0.609 175.292 175.900 0.002 0.000 1.129 149 Y CA -1.302 56.799 58.100 0.001 0.000 1.040 149 Y CB 1.942 40.402 38.460 0.001 0.000 1.310 149 Y HN 0.489 nan 8.280 nan 0.000 0.460 150 S N 0.770 116.547 115.700 0.128 0.000 2.668 150 S HA 0.362 4.823 4.470 -0.015 0.000 0.277 150 S C -1.420 173.241 174.600 0.102 0.000 1.170 150 S CA -0.668 57.561 58.200 0.048 0.000 0.994 150 S CB 0.801 63.999 63.200 -0.002 0.000 1.051 150 S HN 0.758 nan 8.310 nan 0.000 0.484 151 D N 2.913 123.377 120.400 0.105 0.000 2.491 151 D HA 0.138 4.769 4.640 -0.015 0.000 0.228 151 D C -0.061 176.263 176.300 0.040 0.000 1.183 151 D CA -0.144 53.901 54.000 0.075 0.000 0.827 151 D CB 0.134 40.985 40.800 0.086 0.000 0.989 151 D HN 0.395 nan 8.370 nan 0.000 0.494 152 N N 1.376 120.091 118.700 0.025 0.000 2.525 152 N HA -0.021 4.710 4.740 -0.015 0.000 0.271 152 N C 0.927 176.444 175.510 0.010 0.000 1.194 152 N CA 0.003 53.060 53.050 0.012 0.000 0.964 152 N CB 1.154 39.641 38.487 0.000 0.000 1.126 152 N HN -0.101 nan 8.380 nan 0.000 0.452 153 D N -0.181 120.223 120.400 0.006 0.000 2.117 153 D HA -0.090 4.541 4.640 -0.015 0.000 0.197 153 D C 0.503 176.804 176.300 0.002 0.000 0.987 153 D CA 1.451 55.453 54.000 0.004 0.000 0.829 153 D CB 0.135 40.936 40.800 0.001 0.000 0.961 153 D HN 0.719 nan 8.370 nan 0.000 0.460 154 T N -3.753 110.801 114.554 0.001 0.000 2.787 154 T HA 0.550 4.891 4.350 -0.015 0.000 0.297 154 T C -0.688 174.011 174.700 -0.002 0.000 1.221 154 T CA -0.811 61.289 62.100 0.000 0.000 1.006 154 T CB 2.877 71.745 68.868 -0.001 0.000 1.328 154 T HN -0.007 nan 8.240 nan 0.000 0.509 155 S N -1.407 114.291 115.700 -0.002 0.000 2.611 155 S HA 0.495 4.956 4.470 -0.015 0.000 0.268 155 S C -1.216 173.382 174.600 -0.003 0.000 1.156 155 S CA -0.568 57.629 58.200 -0.004 0.000 0.817 155 S CB 1.595 64.791 63.200 -0.007 0.000 1.122 155 S HN 0.731 nan 8.310 nan 0.000 0.466 156 D N 0.713 121.111 120.400 -0.005 0.000 2.398 156 D HA 0.316 4.947 4.640 -0.015 0.000 0.210 156 D C 0.493 176.790 176.300 -0.004 0.000 1.094 156 D CA 0.543 54.541 54.000 -0.004 0.000 0.839 156 D CB 0.861 41.658 40.800 -0.004 0.000 0.963 156 D HN 0.597 nan 8.370 nan 0.000 0.506 157 G N 1.308 110.104 108.800 -0.006 0.000 2.660 157 G HA2 0.534 4.485 3.960 -0.015 0.000 0.294 157 G HA3 0.534 4.485 3.960 -0.015 0.000 0.294 157 G C -2.737 172.160 174.900 -0.006 0.000 1.369 157 G CA -1.003 44.093 45.100 -0.006 0.000 0.912 157 G HN -0.222 nan 8.290 nan 0.000 0.479 158 P HA 0.234 nan 4.420 nan 0.000 0.274 158 P C 0.609 177.906 177.300 -0.006 0.000 1.246 158 P CA -0.620 62.478 63.100 -0.003 0.000 0.795 158 P CB 1.441 33.141 31.700 -0.001 0.000 1.006 159 L N -0.455 120.766 121.223 -0.004 0.000 2.079 159 L HA 0.046 4.377 4.340 -0.015 0.000 0.210 159 L C 1.587 178.453 176.870 -0.007 0.000 1.081 159 L CA 1.792 56.627 54.840 -0.008 0.000 0.752 159 L CB -0.799 41.262 42.059 0.003 0.000 0.896 159 L HN 0.540 nan 8.230 nan 0.000 0.433 160 M N -1.686 117.912 119.600 -0.003 0.000 2.365 160 M HA 0.420 4.891 4.480 -0.015 0.000 0.287 160 M C -1.272 175.025 176.300 -0.004 0.000 1.154 160 M CA -0.234 55.064 55.300 -0.003 0.000 0.941 160 M CB 2.082 34.682 32.600 0.000 0.000 1.704 160 M HN -0.166 nan 8.290 nan 0.000 0.479 161 S N 5.357 121.053 115.700 -0.007 0.000 2.571 161 S HA 0.786 5.248 4.470 -0.015 0.000 0.284 161 S C -1.833 172.758 174.600 -0.015 0.000 1.128 161 S CA -0.674 57.520 58.200 -0.010 0.000 0.970 161 S CB 1.263 64.457 63.200 -0.011 0.000 1.039 161 S HN 0.773 nan 8.310 nan 0.000 0.485 162 L N 4.797 126.010 121.223 -0.017 0.000 2.376 162 L HA 0.684 5.015 4.340 -0.015 0.000 0.275 162 L C -0.115 176.729 176.870 -0.044 0.000 0.987 162 L CA -0.684 54.140 54.840 -0.027 0.000 0.828 162 L CB 1.944 43.998 42.059 -0.010 0.000 1.249 162 L HN 0.659 nan 8.230 nan 0.000 0.409 163 R N 1.889 122.345 120.500 -0.075 0.000 2.574 163 R HA 0.681 5.012 4.340 -0.015 0.000 0.288 163 R C -1.206 174.986 176.300 -0.180 0.000 1.004 163 R CA -0.299 55.744 56.100 -0.096 0.000 0.895 163 R CB 2.344 32.602 30.300 -0.070 0.000 1.191 163 R HN 0.727 nan 8.270 nan 0.000 0.444 164 T N 0.018 114.447 114.554 -0.208 0.000 2.887 164 T HA 0.530 4.871 4.350 -0.015 0.000 0.288 164 T C 0.569 175.147 174.700 -0.203 0.000 1.021 164 T CA -0.541 61.341 62.100 -0.363 0.000 1.000 164 T CB 1.975 70.512 68.868 -0.552 0.000 1.034 164 T HN 0.630 nan 8.240 nan 0.000 0.467 165 G N 0.969 109.656 108.800 -0.188 0.000 2.833 165 G HA2 0.231 4.182 3.960 -0.015 0.000 0.214 165 G HA3 0.231 4.182 3.960 -0.015 0.000 0.214 165 G C 0.248 175.129 174.900 -0.033 0.000 1.075 165 G CA -0.401 44.648 45.100 -0.084 0.000 0.799 165 G HN 0.595 nan 8.290 nan 0.000 0.541 166 K N 0.808 121.203 120.400 -0.008 0.000 2.182 166 K HA 0.350 4.661 4.320 -0.015 0.000 0.262 166 K C -0.040 176.613 176.600 0.088 0.000 0.957 166 K CA -0.522 55.796 56.287 0.053 0.000 0.842 166 K CB 2.629 35.183 32.500 0.091 0.000 1.099 166 K HN -0.068 nan 8.250 nan 0.000 0.438 167 E N 0.403 120.641 120.200 0.063 0.000 2.338 167 E HA -0.123 4.218 4.350 -0.015 0.000 0.197 167 E C 1.242 177.886 176.600 0.073 0.000 1.007 167 E CA 1.409 57.845 56.400 0.060 0.000 0.849 167 E CB 0.141 29.862 29.700 0.036 0.000 0.774 167 E HN 0.700 nan 8.360 nan 0.000 0.506 168 T N -1.814 112.790 114.554 0.084 0.000 3.100 168 T HA 0.008 4.349 4.350 -0.015 0.000 0.253 168 T C 0.525 175.273 174.700 0.080 0.000 1.118 168 T CA -0.426 61.712 62.100 0.063 0.000 1.058 168 T CB -0.326 68.567 68.868 0.043 0.000 0.953 168 T HN 0.008 nan 8.240 nan 0.000 0.515 169 F N 5.148 125.094 119.950 -0.006 0.000 2.612 169 F HA 0.154 4.672 4.527 -0.015 0.000 0.389 169 F C 1.016 176.809 175.800 -0.011 0.000 1.055 169 F CA -0.751 57.245 58.000 -0.007 0.000 1.232 169 F CB 0.485 39.483 39.000 -0.004 0.000 1.044 169 F HN 0.230 nan 8.300 nan 0.000 0.560 170 N N 4.453 122.761 118.700 -0.653 0.000 2.275 170 N HA 0.079 4.810 4.740 -0.015 0.000 0.236 170 N C -0.707 174.534 175.510 -0.449 0.000 1.154 170 N CA -0.164 52.647 53.050 -0.398 0.000 0.866 170 N CB 0.235 38.551 38.487 -0.284 0.000 1.093 170 N HN 0.544 nan 8.380 nan 0.000 0.515 171 Q N -0.197 119.216 119.800 -0.644 0.000 2.484 171 Q HA 0.424 4.755 4.340 -0.015 0.000 0.285 171 Q C -0.680 175.362 176.000 0.070 0.000 1.097 171 Q CA -0.622 55.007 55.803 -0.290 0.000 0.802 171 Q CB 1.953 30.509 28.738 -0.303 0.000 1.444 171 Q HN 0.013 nan 8.270 nan 0.000 0.429 172 S N 0.201 115.954 115.700 0.088 0.000 2.617 172 S HA 0.354 4.815 4.470 -0.015 0.000 0.269 172 S C 0.965 175.699 174.600 0.224 0.000 1.292 172 S CA 0.198 58.492 58.200 0.156 0.000 1.010 172 S CB 1.205 64.478 63.200 0.121 0.000 0.944 172 S HN 0.718 nan 8.310 nan 0.000 0.536 173 A N 0.909 123.828 122.820 0.165 0.000 1.897 173 A HA 0.172 4.483 4.320 -0.015 0.000 0.215 173 A C 0.482 178.133 177.584 0.112 0.000 1.181 173 A CA 1.105 53.210 52.037 0.112 0.000 0.620 173 A CB -0.240 18.792 19.000 0.054 0.000 0.821 173 A HN 0.545 nan 8.150 nan 0.000 0.443 174 L N -1.645 119.652 121.223 0.124 0.000 2.438 174 L HA 0.690 5.021 4.340 -0.015 0.000 0.270 174 L C -1.602 175.389 176.870 0.202 0.000 0.972 174 L CA -0.748 54.168 54.840 0.126 0.000 0.831 174 L CB 1.868 43.971 42.059 0.073 0.000 1.273 174 L HN 0.180 nan 8.230 nan 0.000 0.405 175 F N 6.113 126.083 119.950 0.034 0.000 2.477 175 F HA 0.753 5.271 4.527 -0.015 0.000 0.335 175 F C -1.383 174.439 175.800 0.036 0.000 1.130 175 F CA -0.911 57.109 58.000 0.033 0.000 0.948 175 F CB 1.653 40.672 39.000 0.032 0.000 1.154 175 F HN 0.205 nan 8.300 nan 0.000 0.439 176 V N 5.770 125.391 119.914 -0.488 0.000 2.409 176 V HA 0.310 4.421 4.120 -0.015 0.000 0.291 176 V C -1.033 174.644 176.094 -0.696 0.000 1.020 176 V CA -0.616 61.410 62.300 -0.456 0.000 0.848 176 V CB 1.480 33.201 31.823 -0.169 0.000 0.990 176 V HN 0.664 nan 8.190 nan 0.000 0.430 177 D N 3.987 123.983 120.400 -0.673 0.000 2.461 177 D HA 0.268 4.899 4.640 -0.015 0.000 0.240 177 D C -1.470 174.769 176.300 -0.102 0.000 1.094 177 D CA -0.275 53.467 54.000 -0.431 0.000 0.868 177 D CB 1.053 41.576 40.800 -0.462 0.000 1.062 177 D HN 0.482 nan 8.370 nan 0.000 0.530 178 Y N 3.087 123.304 120.300 -0.138 0.000 2.350 178 Y HA 0.403 4.944 4.550 -0.015 0.000 0.338 178 Y C -0.816 175.054 175.900 -0.049 0.000 0.961 178 Y CA -0.709 57.337 58.100 -0.090 0.000 1.100 178 Y CB 1.128 39.539 38.460 -0.081 0.000 1.179 178 Y HN 0.059 nan 8.280 nan 0.000 0.454 179 K N 4.519 124.571 120.400 -0.580 0.000 2.259 179 K HA 0.850 5.161 4.320 -0.015 0.000 0.252 179 K C -0.610 175.463 176.600 -0.879 0.000 0.936 179 K CA -0.818 55.178 56.287 -0.485 0.000 0.810 179 K CB 2.155 34.506 32.500 -0.249 0.000 1.143 179 K HN 0.932 nan 8.250 nan 0.000 0.427 180 G N -0.396 108.140 108.800 -0.440 0.000 2.324 180 G HA2 0.029 3.980 3.960 -0.015 0.000 0.293 180 G HA3 0.029 3.980 3.960 -0.015 0.000 0.293 180 G C -0.064 174.890 174.900 0.089 0.000 1.297 180 G CA -0.285 44.674 45.100 -0.233 0.000 0.853 180 G HN 0.443 nan 8.290 nan 0.000 0.535 181 T N -3.112 111.515 114.554 0.122 0.000 3.044 181 T HA 0.499 4.840 4.350 -0.015 0.000 0.260 181 T C 0.898 175.670 174.700 0.120 0.000 1.019 181 T CA 1.353 63.513 62.100 0.100 0.000 0.921 181 T CB 0.616 69.513 68.868 0.049 0.000 1.053 181 T HN 0.861 nan 8.240 nan 0.000 0.533 182 T N 1.173 115.842 114.554 0.192 0.000 2.676 182 T HA 0.426 4.767 4.350 -0.015 0.000 0.269 182 T C -1.031 173.658 174.700 -0.018 0.000 0.952 182 T CA -0.851 61.302 62.100 0.088 0.000 1.040 182 T CB 1.006 69.912 68.868 0.063 0.000 1.352 182 T HN 0.109 nan 8.240 nan 0.000 0.554 183 N N 1.142 119.772 118.700 -0.117 0.000 2.520 183 N HA 0.334 5.065 4.740 -0.015 0.000 0.273 183 N C 0.936 176.137 175.510 -0.516 0.000 1.155 183 N CA 0.187 53.096 53.050 -0.236 0.000 0.967 183 N CB 1.481 39.884 38.487 -0.141 0.000 1.092 183 N HN 0.693 nan 8.380 nan 0.000 0.457 184 A N 2.563 124.920 122.820 -0.771 0.000 1.902 184 A HA -0.034 4.277 4.320 -0.015 0.000 0.217 184 A C 0.751 178.045 177.584 -0.483 0.000 1.181 184 A CA 1.219 52.598 52.037 -1.098 0.000 0.623 184 A CB 0.136 18.705 19.000 -0.719 0.000 0.818 184 A HN 0.440 nan 8.150 nan 0.000 0.443 185 V N 0.266 120.007 119.914 -0.288 0.000 2.577 185 V HA 0.435 4.546 4.120 -0.015 0.000 0.303 185 V C -1.171 174.853 176.094 -0.118 0.000 1.042 185 V CA -0.828 61.378 62.300 -0.157 0.000 0.872 185 V CB 1.625 33.385 31.823 -0.106 0.000 0.998 185 V HN 0.473 nan 8.190 nan 0.000 0.423 186 N N 4.075 122.723 118.700 -0.085 0.000 2.346 186 N HA 0.647 5.378 4.740 -0.015 0.000 0.289 186 N C -1.345 174.143 175.510 -0.037 0.000 1.027 186 N CA -0.386 52.628 53.050 -0.060 0.000 0.864 186 N CB 1.458 39.911 38.487 -0.056 0.000 1.370 186 N HN 0.637 nan 8.380 nan 0.000 0.481 187 I N 1.942 122.495 120.570 -0.028 0.000 2.418 187 I HA 0.583 4.744 4.170 -0.015 0.000 0.287 187 I C -0.460 175.650 176.117 -0.012 0.000 1.008 187 I CA -1.007 60.284 61.300 -0.016 0.000 1.104 187 I CB 1.896 39.889 38.000 -0.010 0.000 1.264 187 I HN 0.553 nan 8.210 nan 0.000 0.438 188 A N 7.524 130.339 122.820 -0.008 0.000 2.291 188 A HA 0.673 4.984 4.320 -0.015 0.000 0.311 188 A C -0.547 177.036 177.584 -0.002 0.000 1.224 188 A CA -0.549 51.484 52.037 -0.007 0.000 0.821 188 A CB 1.148 20.142 19.000 -0.010 0.000 1.172 188 A HN 0.830 nan 8.150 nan 0.000 0.494 189 M N 4.692 124.293 119.600 0.001 0.000 2.069 189 M HA 0.352 4.823 4.480 -0.015 0.000 0.349 189 M C -0.187 176.114 176.300 0.001 0.000 1.194 189 M CA -0.554 54.749 55.300 0.004 0.000 1.081 189 M CB 0.303 32.910 32.600 0.010 0.000 1.500 189 M HN 0.631 nan 8.290 nan 0.000 0.438 190 R N 3.095 123.595 120.500 -0.001 0.000 2.643 190 R HA 0.060 4.391 4.340 -0.015 0.000 0.270 190 R C -0.193 176.105 176.300 -0.004 0.000 1.061 190 R CA -0.161 55.936 56.100 -0.004 0.000 1.107 190 R CB 0.318 30.615 30.300 -0.005 0.000 0.999 190 R HN 0.727 nan 8.270 nan 0.000 0.460 191 Q N 3.935 123.731 119.800 -0.007 0.000 2.255 191 Q HA 0.063 4.394 4.340 -0.015 0.000 0.280 191 Q C -1.777 174.218 176.000 -0.007 0.000 1.068 191 Q CA -1.104 54.696 55.803 -0.006 0.000 0.911 191 Q CB 0.483 29.215 28.738 -0.010 0.000 1.157 191 Q HN 0.265 nan 8.270 nan 0.000 0.380 192 P HA 0.086 nan 4.420 nan 0.000 0.274 192 P C 0.199 177.490 177.300 -0.014 0.000 1.237 192 P CA -0.341 62.752 63.100 -0.012 0.000 0.793 192 P CB 0.863 32.552 31.700 -0.017 0.000 0.977 193 T N -0.385 114.159 114.554 -0.016 0.000 2.665 193 T HA -0.066 4.275 4.350 -0.015 0.000 0.268 193 T C 0.905 175.595 174.700 -0.017 0.000 1.035 193 T CA 1.976 64.066 62.100 -0.016 0.000 1.151 193 T CB -0.607 68.251 68.868 -0.016 0.000 0.862 193 T HN 0.781 nan 8.240 nan 0.000 0.438 194 T N 0.030 114.570 114.554 -0.024 0.000 2.841 194 T HA 0.580 4.921 4.350 -0.015 0.000 0.283 194 T C -3.165 171.512 174.700 -0.038 0.000 1.000 194 T CA -2.263 59.821 62.100 -0.027 0.000 0.977 194 T CB 1.943 70.790 68.868 -0.035 0.000 0.979 194 T HN -0.177 nan 8.240 nan 0.000 0.446 195 P HA 0.287 nan 4.420 nan 0.000 0.267 195 P C -0.562 176.678 177.300 -0.100 0.000 1.200 195 P CA -0.143 62.941 63.100 -0.026 0.000 0.772 195 P CB 0.372 32.083 31.700 0.018 0.000 0.855 196 N N -0.133 118.507 118.700 -0.100 0.000 3.157 196 N HA 0.351 5.083 4.740 -0.015 0.000 0.291 196 N C -0.698 174.762 175.510 -0.083 0.000 1.515 196 N CA -0.717 52.191 53.050 -0.238 0.000 0.807 196 N CB 0.079 38.455 38.487 -0.186 0.000 1.672 196 N HN -0.009 nan 8.380 nan 0.000 0.592 197 F N -0.051 119.906 119.950 0.012 0.000 2.693 197 F HA 0.330 4.848 4.527 -0.015 0.000 0.303 197 F C 0.882 176.688 175.800 0.011 0.000 1.143 197 F CA -0.744 57.262 58.000 0.011 0.000 1.389 197 F CB -1.246 37.759 39.000 0.008 0.000 1.060 197 F HN 0.500 nan 8.300 nan 0.000 0.535 198 S N -1.469 114.323 115.700 0.154 0.000 2.654 198 S HA 0.698 5.160 4.470 -0.015 0.000 0.283 198 S C 0.124 174.770 174.600 0.077 0.000 1.180 198 S CA -0.594 57.666 58.200 0.099 0.000 1.021 198 S CB 1.969 65.204 63.200 0.058 0.000 1.018 198 S HN -0.013 nan 8.310 nan 0.000 0.532 199 S N 0.247 115.982 115.700 0.058 0.000 2.568 199 S HA 0.699 5.161 4.470 -0.015 0.000 0.302 199 S C 1.127 175.746 174.600 0.032 0.000 1.082 199 S CA -0.368 57.858 58.200 0.044 0.000 1.009 199 S CB 1.549 64.773 63.200 0.040 0.000 1.069 199 S HN 0.996 nan 8.310 nan 0.000 0.500 200 A N 1.028 123.863 122.820 0.025 0.000 1.968 200 A HA 0.225 4.537 4.320 -0.015 0.000 0.217 200 A C 0.403 177.996 177.584 0.015 0.000 1.169 200 A CA 1.213 53.260 52.037 0.017 0.000 0.638 200 A CB -0.221 18.786 19.000 0.012 0.000 0.812 200 A HN 0.547 nan 8.150 nan 0.000 0.446 201 L N -0.302 120.931 121.223 0.017 0.000 2.470 201 L HA 0.456 4.787 4.340 -0.015 0.000 0.268 201 L C -1.204 175.676 176.870 0.017 0.000 0.964 201 L CA -0.449 54.400 54.840 0.015 0.000 0.839 201 L CB 1.749 43.814 42.059 0.011 0.000 1.276 201 L HN 0.282 nan 8.230 nan 0.000 0.403 202 N N 5.944 124.654 118.700 0.016 0.000 2.314 202 N HA 0.611 5.342 4.740 -0.015 0.000 0.294 202 N C -1.677 173.841 175.510 0.013 0.000 1.029 202 N CA -0.400 52.660 53.050 0.016 0.000 0.845 202 N CB 1.729 40.226 38.487 0.018 0.000 1.321 202 N HN 0.671 nan 8.380 nan 0.000 0.481 203 I N 1.969 122.547 120.570 0.012 0.000 2.569 203 I HA 0.245 4.406 4.170 -0.015 0.000 0.290 203 I C -0.376 175.747 176.117 0.009 0.000 1.088 203 I CA -0.625 60.682 61.300 0.012 0.000 1.047 203 I CB 2.291 40.299 38.000 0.013 0.000 1.237 203 I HN 0.500 nan 8.210 nan 0.000 0.421 204 T N 1.255 115.814 114.554 0.009 0.000 2.893 204 T HA 0.678 5.019 4.350 -0.015 0.000 0.291 204 T C -0.720 173.984 174.700 0.007 0.000 1.028 204 T CA -0.828 61.276 62.100 0.006 0.000 0.995 204 T CB 2.051 70.921 68.868 0.004 0.000 1.051 204 T HN 0.472 nan 8.240 nan 0.000 0.470 205 S N 0.203 115.906 115.700 0.005 0.000 2.547 205 S HA 0.671 5.132 4.470 -0.015 0.000 0.281 205 S C 0.708 175.310 174.600 0.003 0.000 1.118 205 S CA -0.266 57.938 58.200 0.006 0.000 0.947 205 S CB 1.260 64.464 63.200 0.007 0.000 1.053 205 S HN 1.248 nan 8.310 nan 0.000 0.482 206 G N 2.600 111.402 108.800 0.003 0.000 3.502 206 G HA2 0.124 4.075 3.960 -0.015 0.000 0.267 206 G HA3 0.124 4.075 3.960 -0.015 0.000 0.267 206 G C 0.144 175.045 174.900 0.002 0.000 1.090 206 G CA -0.404 44.697 45.100 0.001 0.000 0.795 206 G HN 0.610 nan 8.290 nan 0.000 0.535 207 N N 1.500 120.202 118.700 0.003 0.000 2.411 207 N HA 0.089 4.820 4.740 -0.015 0.000 0.259 207 N C 1.525 177.035 175.510 -0.001 0.000 1.103 207 N CA -0.330 52.721 53.050 0.003 0.000 0.954 207 N CB 0.950 39.441 38.487 0.006 0.000 1.085 207 N HN 0.494 nan 8.380 nan 0.000 0.485 208 E N 1.912 122.110 120.200 -0.003 0.000 2.358 208 E HA -0.070 4.271 4.350 -0.015 0.000 0.195 208 E C 0.004 176.598 176.600 -0.010 0.000 1.010 208 E CA 0.668 57.063 56.400 -0.008 0.000 0.856 208 E CB -0.010 29.685 29.700 -0.008 0.000 0.795 208 E HN 0.381 nan 8.360 nan 0.000 0.504 209 N N 0.621 119.317 118.700 -0.008 0.000 2.235 209 N HA 0.187 4.918 4.740 -0.015 0.000 0.209 209 N C -0.532 174.972 175.510 -0.009 0.000 1.122 209 N CA 0.515 53.559 53.050 -0.010 0.000 0.845 209 N CB 1.519 40.002 38.487 -0.008 0.000 1.004 209 N HN 0.253 nan 8.380 nan 0.000 0.499 210 G N -1.255 107.540 108.800 -0.007 0.000 2.706 210 G HA2 0.375 4.326 3.960 -0.015 0.000 0.297 210 G HA3 0.375 4.326 3.960 -0.015 0.000 0.297 210 G C -0.819 174.078 174.900 -0.005 0.000 1.403 210 G CA -0.385 44.712 45.100 -0.005 0.000 0.954 210 G HN -0.033 nan 8.290 nan 0.000 0.500 211 S N 0.322 116.019 115.700 -0.005 0.000 2.549 211 S HA 0.331 4.792 4.470 -0.015 0.000 0.286 211 S C 1.772 176.375 174.600 0.004 0.000 1.314 211 S CA 0.179 58.378 58.200 -0.002 0.000 1.062 211 S CB 1.465 64.664 63.200 -0.000 0.000 0.865 211 S HN 1.134 nan 8.310 nan 0.000 0.498 212 A N 3.540 126.363 122.820 0.004 0.000 1.948 212 A HA -0.047 4.264 4.320 -0.015 0.000 0.220 212 A C 0.852 178.444 177.584 0.013 0.000 1.177 212 A CA 1.370 53.412 52.037 0.009 0.000 0.636 212 A CB -0.223 18.781 19.000 0.007 0.000 0.815 212 A HN 0.781 nan 8.150 nan 0.000 0.449 213 M N -1.180 118.428 119.600 0.013 0.000 2.378 213 M HA 0.488 4.959 4.480 -0.015 0.000 0.289 213 M C -1.607 174.704 176.300 0.018 0.000 1.136 213 M CA -0.466 54.845 55.300 0.017 0.000 0.917 213 M CB 2.007 34.617 32.600 0.017 0.000 1.669 213 M HN 0.277 nan 8.290 nan 0.000 0.461 214 Q N 3.509 123.321 119.800 0.021 0.000 2.356 214 Q HA 0.752 5.083 4.340 -0.015 0.000 0.270 214 Q C -2.256 173.759 176.000 0.026 0.000 1.058 214 Q CA -0.841 54.975 55.803 0.023 0.000 0.802 214 Q CB 2.497 31.248 28.738 0.022 0.000 1.303 214 Q HN 0.774 nan 8.270 nan 0.000 0.444 215 L N 3.148 124.387 121.223 0.026 0.000 2.436 215 L HA 0.677 5.008 4.340 -0.015 0.000 0.268 215 L C -1.798 175.089 176.870 0.028 0.000 0.974 215 L CA -0.213 54.643 54.840 0.027 0.000 0.826 215 L CB 2.064 44.138 42.059 0.024 0.000 1.291 215 L HN 0.752 nan 8.230 nan 0.000 0.406 216 R N 3.116 123.634 120.500 0.029 0.000 2.621 216 R HA 0.867 5.198 4.340 -0.015 0.000 0.284 216 R C -1.204 175.113 176.300 0.028 0.000 0.998 216 R CA -0.311 55.806 56.100 0.029 0.000 0.895 216 R CB 2.043 32.361 30.300 0.030 0.000 1.195 216 R HN 0.897 nan 8.270 nan 0.000 0.450 217 G N 0.010 108.825 108.800 0.026 0.000 2.725 217 G HA2 0.422 4.373 3.960 -0.015 0.000 0.288 217 G HA3 0.422 4.373 3.960 -0.015 0.000 0.288 217 G C -1.209 173.705 174.900 0.023 0.000 1.399 217 G CA -0.608 44.507 45.100 0.025 0.000 0.859 217 G HN 0.550 nan 8.290 nan 0.000 0.479 218 S N -0.151 115.562 115.700 0.022 0.000 2.407 218 S HA 0.408 4.869 4.470 -0.015 0.000 0.166 218 S C -0.732 173.879 174.600 0.017 0.000 1.445 218 S CA -0.620 57.592 58.200 0.020 0.000 1.260 218 S CB 0.847 64.059 63.200 0.020 0.000 1.401 218 S HN 0.435 nan 8.310 nan 0.000 0.379 219 E N 1.840 122.050 120.200 0.017 0.000 2.354 219 E HA 0.300 4.641 4.350 -0.015 0.000 0.269 219 E C 1.021 177.628 176.600 0.012 0.000 1.036 219 E CA -0.383 56.026 56.400 0.015 0.000 0.876 219 E CB 0.958 30.667 29.700 0.015 0.000 1.009 219 E HN 0.532 nan 8.360 nan 0.000 0.416 220 K N 1.893 122.299 120.400 0.010 0.000 2.031 220 K HA 0.009 4.320 4.320 -0.015 0.000 0.205 220 K C 0.394 176.997 176.600 0.006 0.000 1.049 220 K CA 1.354 57.645 56.287 0.007 0.000 0.939 220 K CB 0.166 32.670 32.500 0.006 0.000 0.717 220 K HN 0.458 nan 8.250 nan 0.000 0.438 221 A N 0.749 123.573 122.820 0.007 0.000 2.709 221 A HA 0.384 4.695 4.320 -0.015 0.000 0.241 221 A C -0.840 176.749 177.584 0.007 0.000 0.879 221 A CA -0.636 51.404 52.037 0.005 0.000 1.120 221 A CB 0.264 19.266 19.000 0.003 0.000 1.226 221 A HN 0.161 nan 8.150 nan 0.000 0.468 222 L N -1.415 119.814 121.223 0.010 0.000 2.502 222 L HA 0.738 5.069 4.340 -0.015 0.000 0.253 222 L C 0.474 177.353 176.870 0.014 0.000 1.070 222 L CA -1.053 53.794 54.840 0.012 0.000 0.871 222 L CB 1.904 43.970 42.059 0.012 0.000 1.487 222 L HN 0.310 nan 8.230 nan 0.000 0.408 223 G N -0.800 108.010 108.800 0.016 0.000 2.395 223 G HA2 0.415 4.366 3.960 -0.015 0.000 0.283 223 G HA3 0.415 4.366 3.960 -0.015 0.000 0.283 223 G C 0.535 175.446 174.900 0.018 0.000 1.178 223 G CA -0.081 45.031 45.100 0.019 0.000 0.837 223 G HN 0.637 nan 8.290 nan 0.000 0.518 224 T N 1.028 115.594 114.554 0.020 0.000 2.684 224 T HA -0.166 4.175 4.350 -0.015 0.000 0.267 224 T C 0.821 175.532 174.700 0.019 0.000 1.036 224 T CA 1.035 63.147 62.100 0.020 0.000 1.148 224 T CB -0.191 68.691 68.868 0.023 0.000 0.863 224 T HN 0.253 nan 8.240 nan 0.000 0.436 225 L N 1.234 122.470 121.223 0.021 0.000 2.313 225 L HA 0.670 5.001 4.340 -0.015 0.000 0.283 225 L C -0.732 176.151 176.870 0.021 0.000 1.013 225 L CA -1.001 53.851 54.840 0.020 0.000 0.816 225 L CB 1.511 43.583 42.059 0.022 0.000 1.236 225 L HN -0.215 nan 8.230 nan 0.000 0.419 226 K N 5.695 126.106 120.400 0.019 0.000 2.358 226 K HA 0.650 4.961 4.320 -0.015 0.000 0.260 226 K C -1.593 175.021 176.600 0.023 0.000 0.956 226 K CA -0.274 56.026 56.287 0.021 0.000 0.834 226 K CB 0.810 33.321 32.500 0.017 0.000 1.102 226 K HN 0.659 nan 8.250 nan 0.000 0.431 227 I N 3.760 124.348 120.570 0.030 0.000 2.406 227 I HA 0.319 4.480 4.170 -0.015 0.000 0.290 227 I C -0.523 175.621 176.117 0.045 0.000 0.999 227 I CA -0.798 60.524 61.300 0.037 0.000 1.124 227 I CB 2.297 40.322 38.000 0.042 0.000 1.289 227 I HN 0.542 nan 8.210 nan 0.000 0.441 228 T N 4.128 118.708 114.554 0.043 0.000 2.792 228 T HA 0.259 4.600 4.350 -0.015 0.000 0.280 228 T C -0.539 174.203 174.700 0.071 0.000 0.990 228 T CA -0.404 61.726 62.100 0.050 0.000 0.960 228 T CB 0.804 69.686 68.868 0.023 0.000 0.939 228 T HN 0.402 nan 8.240 nan 0.000 0.439 229 H N 2.843 121.925 119.070 0.019 0.000 2.517 229 H HA 0.358 4.905 4.556 -0.015 0.000 0.317 229 H C -0.583 174.761 175.328 0.026 0.000 1.080 229 H CA -0.246 55.816 56.048 0.023 0.000 1.301 229 H CB 1.042 30.818 29.762 0.024 0.000 1.425 229 H HN 0.668 nan 8.280 nan 0.000 0.471 230 E N 4.937 124.834 120.200 -0.506 0.000 2.158 230 E HA 0.076 4.417 4.350 -0.015 0.000 0.271 230 E C -0.568 175.798 176.600 -0.391 0.000 0.911 230 E CA -1.005 55.223 56.400 -0.286 0.000 0.767 230 E CB 0.873 30.478 29.700 -0.159 0.000 1.120 230 E HN 0.571 nan 8.360 nan 0.000 0.405 231 N N 5.684 124.340 118.700 -0.073 0.000 2.301 231 N HA -0.046 4.685 4.740 -0.015 0.000 0.267 231 N C -1.593 173.919 175.510 0.003 0.000 1.304 231 N CA -1.080 52.013 53.050 0.072 0.000 0.851 231 N CB 0.941 39.500 38.487 0.120 0.000 1.070 231 N HN 0.437 nan 8.380 nan 0.000 0.483 232 P HA -0.009 nan 4.420 nan 0.000 0.237 232 P C -0.010 177.228 177.300 -0.104 0.000 1.178 232 P CA 0.451 63.553 63.100 0.003 0.000 0.766 232 P CB 0.462 32.224 31.700 0.103 0.000 0.876 233 S N -0.312 115.302 115.700 -0.144 0.000 2.638 233 S HA 0.463 4.925 4.470 -0.015 0.000 0.302 233 S C 1.067 175.585 174.600 -0.138 0.000 1.096 233 S CA -0.881 57.134 58.200 -0.309 0.000 0.953 233 S CB 0.900 63.622 63.200 -0.796 0.000 1.107 233 S HN -0.011 nan 8.310 nan 0.000 0.503 234 I N 0.634 121.125 120.570 -0.132 0.000 3.251 234 I HA 0.392 4.553 4.170 -0.015 0.000 0.277 234 I C 1.109 177.209 176.117 -0.029 0.000 1.268 234 I CA -0.233 61.031 61.300 -0.060 0.000 1.449 234 I CB -0.864 37.105 38.000 -0.052 0.000 1.083 234 I HN 0.534 nan 8.210 nan 0.000 0.464 235 G N 1.092 109.869 108.800 -0.039 0.000 2.334 235 G HA2 0.381 4.333 3.960 -0.015 0.000 0.261 235 G HA3 0.381 4.333 3.960 -0.015 0.000 0.261 235 G C 1.021 175.971 174.900 0.082 0.000 1.257 235 G CA 0.200 45.318 45.100 0.031 0.000 0.935 235 G HN 0.405 nan 8.290 nan 0.000 0.480 236 A N 2.537 125.397 122.820 0.066 0.000 1.978 236 A HA -0.075 4.236 4.320 -0.015 0.000 0.220 236 A C 1.790 179.423 177.584 0.081 0.000 1.170 236 A CA 1.935 54.011 52.037 0.064 0.000 0.636 236 A CB 0.033 19.059 19.000 0.044 0.000 0.810 236 A HN 0.658 nan 8.150 nan 0.000 0.448 237 D N -2.901 117.555 120.400 0.094 0.000 2.538 237 D HA 0.023 4.654 4.640 -0.015 0.000 0.231 237 D C 0.813 177.182 176.300 0.116 0.000 1.229 237 D CA -0.451 53.600 54.000 0.085 0.000 0.828 237 D CB -0.761 40.067 40.800 0.046 0.000 1.035 237 D HN 0.378 nan 8.370 nan 0.000 0.495 238 Y N 2.519 122.835 120.300 0.026 0.000 2.224 238 Y HA -0.165 4.376 4.550 -0.015 0.000 0.289 238 Y C 0.886 176.808 175.900 0.037 0.000 1.146 238 Y CA 2.158 60.276 58.100 0.030 0.000 1.182 238 Y CB 0.043 38.524 38.460 0.035 0.000 0.983 238 Y HN 0.013 nan 8.280 nan 0.000 0.524 239 D N -0.074 120.411 120.400 0.142 0.000 2.561 239 D HA -0.019 4.612 4.640 -0.015 0.000 0.232 239 D C 1.234 177.522 176.300 -0.021 0.000 1.198 239 D CA 0.022 54.060 54.000 0.062 0.000 0.826 239 D CB -0.777 40.170 40.800 0.245 0.000 0.992 239 D HN 0.578 nan 8.370 nan 0.000 0.490 240 K N 0.139 120.517 120.400 -0.037 0.000 2.281 240 K HA -0.129 4.182 4.320 -0.015 0.000 0.203 240 K C 0.662 177.220 176.600 -0.070 0.000 1.046 240 K CA 0.754 57.014 56.287 -0.045 0.000 0.938 240 K CB -0.206 32.273 32.500 -0.035 0.000 0.737 240 K HN -0.057 nan 8.250 nan 0.000 0.458 241 N N 0.740 119.387 118.700 -0.089 0.000 2.280 241 N HA 0.130 4.861 4.740 -0.015 0.000 0.192 241 N C -0.028 175.421 175.510 -0.102 0.000 1.109 241 N CA 0.281 53.278 53.050 -0.088 0.000 0.855 241 N CB 0.793 39.230 38.487 -0.083 0.000 0.974 241 N HN 0.317 nan 8.380 nan 0.000 0.482 242 A N 0.493 123.229 122.820 -0.140 0.000 2.257 242 A HA 0.834 5.145 4.320 -0.015 0.000 0.289 242 A C -0.085 177.338 177.584 -0.268 0.000 1.095 242 A CA -0.261 51.643 52.037 -0.221 0.000 0.836 242 A CB 0.824 19.598 19.000 -0.377 0.000 1.111 242 A HN 0.168 nan 8.150 nan 0.000 0.497 243 A N -1.752 120.901 122.820 -0.278 0.000 2.606 243 A HA 0.679 4.990 4.320 -0.015 0.000 0.293 243 A C 0.505 178.009 177.584 -0.133 0.000 1.082 243 A CA 0.145 52.067 52.037 -0.191 0.000 0.685 243 A CB 0.446 19.388 19.000 -0.097 0.000 1.284 243 A HN 2.063 nan 8.150 nan 0.000 0.408 244 A N 0.072 122.862 122.820 -0.052 0.000 1.929 244 A HA 0.404 4.715 4.320 -0.015 0.000 0.216 244 A C 0.634 178.235 177.584 0.028 0.000 1.176 244 A CA 1.845 53.907 52.037 0.041 0.000 0.628 244 A CB -0.271 18.763 19.000 0.056 0.000 0.816 244 A HN 1.673 nan 8.150 nan 0.000 0.444 245 L N -1.067 120.158 121.223 0.004 0.000 2.410 245 L HA 0.674 5.006 4.340 -0.015 0.000 0.270 245 L C -0.681 176.183 176.870 -0.010 0.000 0.983 245 L CA -0.189 54.654 54.840 0.005 0.000 0.822 245 L CB 2.147 44.212 42.059 0.010 0.000 1.285 245 L HN -0.027 nan 8.230 nan 0.000 0.409 246 S N 5.186 120.881 115.700 -0.007 0.000 2.532 246 S HA 0.805 5.266 4.470 -0.015 0.000 0.299 246 S C -0.981 173.613 174.600 -0.010 0.000 1.105 246 S CA -0.484 57.706 58.200 -0.016 0.000 1.018 246 S CB 0.794 63.982 63.200 -0.020 0.000 1.021 246 S HN 0.564 nan 8.310 nan 0.000 0.483 247 I N 3.358 123.920 120.570 -0.013 0.000 2.509 247 I HA 0.475 4.636 4.170 -0.015 0.000 0.293 247 I C -1.012 175.097 176.117 -0.013 0.000 1.020 247 I CA -0.592 60.703 61.300 -0.008 0.000 1.088 247 I CB 2.155 40.153 38.000 -0.003 0.000 1.267 247 I HN 0.544 nan 8.210 nan 0.000 0.430 248 D N 6.063 126.455 120.400 -0.012 0.000 2.575 248 D HA 0.614 5.245 4.640 -0.015 0.000 0.236 248 D C -1.159 175.134 176.300 -0.011 0.000 1.075 248 D CA -0.287 53.704 54.000 -0.015 0.000 0.860 248 D CB 2.145 42.933 40.800 -0.019 0.000 1.475 248 D HN 0.269 nan 8.370 nan 0.000 0.474 249 I N 3.046 123.609 120.570 -0.012 0.000 2.439 249 I HA 0.343 4.504 4.170 -0.015 0.000 0.283 249 I C -0.349 175.761 176.117 -0.011 0.000 1.023 249 I CA -0.942 60.352 61.300 -0.009 0.000 1.100 249 I CB 1.615 39.611 38.000 -0.006 0.000 1.238 249 I HN 0.174 nan 8.210 nan 0.000 0.445 250 V N 2.990 122.897 119.914 -0.011 0.000 3.001 250 V HA 0.652 4.763 4.120 -0.015 0.000 0.314 250 V C -0.296 175.792 176.094 -0.011 0.000 1.099 250 V CA -0.956 61.337 62.300 -0.012 0.000 0.989 250 V CB 1.853 33.668 31.823 -0.014 0.000 1.040 250 V HN 0.750 nan 8.190 nan 0.000 0.434 251 K N 1.535 121.929 120.400 -0.011 0.000 2.102 251 K HA 0.442 4.753 4.320 -0.015 0.000 0.244 251 K C -0.140 176.455 176.600 -0.010 0.000 1.021 251 K CA -0.751 55.530 56.287 -0.010 0.000 0.913 251 K CB 1.041 33.535 32.500 -0.009 0.000 1.062 251 K HN 0.770 nan 8.250 nan 0.000 0.485 252 K N 0.736 121.131 120.400 -0.008 0.000 2.295 252 K HA 0.033 4.344 4.320 -0.015 0.000 0.270 252 K C -0.678 175.917 176.600 -0.008 0.000 1.011 252 K CA -0.219 56.063 56.287 -0.008 0.000 0.953 252 K CB 0.615 33.111 32.500 -0.007 0.000 0.956 252 K HN 0.607 nan 8.250 nan 0.000 0.477 253 T N 2.437 116.986 114.554 -0.008 0.000 2.908 253 T HA -0.067 4.274 4.350 -0.015 0.000 0.301 253 T C 0.440 175.136 174.700 -0.007 0.000 1.019 253 T CA 0.643 62.738 62.100 -0.008 0.000 1.152 253 T CB -0.019 68.845 68.868 -0.008 0.000 0.966 253 T HN 0.826 nan 8.240 nan 0.000 0.540 254 N N -0.131 118.565 118.700 -0.007 0.000 2.828 254 N HA -0.162 4.569 4.740 -0.015 0.000 0.248 254 N C 0.687 176.193 175.510 -0.006 0.000 1.044 254 N CA 0.844 53.890 53.050 -0.006 0.000 0.851 254 N CB -1.476 37.008 38.487 -0.005 0.000 1.136 254 N HN 1.083 nan 8.380 nan 0.000 0.572 255 G N -1.591 107.205 108.800 -0.007 0.000 2.528 255 G HA2 0.622 4.573 3.960 -0.015 0.000 0.289 255 G HA3 0.622 4.573 3.960 -0.015 0.000 0.289 255 G C 1.003 175.900 174.900 -0.006 0.000 1.192 255 G CA 0.197 45.293 45.100 -0.006 0.000 0.921 255 G HN 0.680 nan 8.290 nan 0.000 0.512 256 A N -0.832 121.985 122.820 -0.006 0.000 2.178 256 A HA 0.616 4.927 4.320 -0.015 0.000 0.211 256 A C 1.271 178.852 177.584 -0.006 0.000 1.157 256 A CA 1.418 53.452 52.037 -0.006 0.000 0.780 256 A CB -0.427 18.570 19.000 -0.005 0.000 0.828 256 A HN 2.189 nan 8.150 nan 0.000 0.476 257 G N -2.644 106.152 108.800 -0.006 0.000 2.350 257 G HA2 0.426 4.378 3.960 -0.015 0.000 0.282 257 G HA3 0.426 4.378 3.960 -0.015 0.000 0.282 257 G C -0.723 174.173 174.900 -0.007 0.000 1.314 257 G CA 0.142 45.238 45.100 -0.007 0.000 0.915 257 G HN 0.791 nan 8.290 nan 0.000 0.499 258 T N -1.774 112.776 114.554 -0.006 0.000 2.894 258 T HA 0.723 5.065 4.350 -0.015 0.000 0.309 258 T C 0.204 174.901 174.700 -0.004 0.000 1.208 258 T CA 0.728 62.824 62.100 -0.006 0.000 1.016 258 T CB 1.477 70.341 68.868 -0.007 0.000 1.192 258 T HN 2.083 nan 8.240 nan 0.000 0.491 259 A N 1.849 124.667 122.820 -0.004 0.000 2.545 259 A HA 0.782 5.093 4.320 -0.015 0.000 0.263 259 A C 1.003 178.588 177.584 0.001 0.000 1.202 259 A CA 0.357 52.393 52.037 -0.001 0.000 0.959 259 A CB -0.244 18.756 19.000 -0.000 0.000 1.124 259 A HN 1.211 nan 8.150 nan 0.000 0.543 260 A N 0.316 123.136 122.820 -0.002 0.000 2.483 260 A HA 0.444 4.755 4.320 -0.015 0.000 0.238 260 A C 0.350 177.939 177.584 0.009 0.000 1.070 260 A CA 0.088 52.125 52.037 -0.001 0.000 0.770 260 A CB 0.030 19.027 19.000 -0.005 0.000 1.008 260 A HN 0.623 nan 8.150 nan 0.000 0.497 261 Q N 0.323 120.135 119.800 0.020 0.000 2.317 261 Q HA 0.440 4.771 4.340 -0.015 0.000 0.229 261 Q C 1.332 177.354 176.000 0.038 0.000 0.984 261 Q CA 0.076 55.904 55.803 0.041 0.000 0.911 261 Q CB 1.015 29.803 28.738 0.084 0.000 1.217 261 Q HN 0.850 nan 8.270 nan 0.000 0.501 262 G N 0.961 109.785 108.800 0.039 0.000 2.658 262 G HA2 0.115 4.066 3.960 -0.015 0.000 0.217 262 G HA3 0.115 4.066 3.960 -0.015 0.000 0.217 262 G C 0.193 175.123 174.900 0.049 0.000 1.319 262 G CA -0.083 45.035 45.100 0.030 0.000 0.885 262 G HN 0.499 nan 8.290 nan 0.000 0.553 263 I N -0.103 120.501 120.570 0.057 0.000 2.377 263 I HA 0.369 4.530 4.170 -0.015 0.000 0.293 263 I C -1.441 174.754 176.117 0.130 0.000 0.987 263 I CA -0.844 60.503 61.300 0.079 0.000 1.185 263 I CB 2.054 40.082 38.000 0.045 0.000 1.341 263 I HN 0.252 nan 8.210 nan 0.000 0.455 264 Y N 7.448 127.755 120.300 0.011 0.000 2.331 264 Y HA 0.645 5.186 4.550 -0.015 0.000 0.334 264 Y C -1.069 174.842 175.900 0.018 0.000 0.960 264 Y CA -0.681 57.427 58.100 0.014 0.000 1.130 264 Y CB 1.119 39.585 38.460 0.011 0.000 1.164 264 Y HN 0.364 nan 8.280 nan 0.000 0.458 265 I N 6.379 126.782 120.570 -0.278 0.000 2.433 265 I HA 0.390 4.552 4.170 -0.015 0.000 0.292 265 I C -0.748 175.171 176.117 -0.329 0.000 1.001 265 I CA -0.707 60.492 61.300 -0.168 0.000 1.119 265 I CB 1.798 39.747 38.000 -0.085 0.000 1.289 265 I HN 0.654 nan 8.210 nan 0.000 0.438 266 N N 2.874 121.497 118.700 -0.128 0.000 2.647 266 N HA 0.478 5.209 4.740 -0.015 0.000 0.266 266 N C -1.578 173.931 175.510 -0.002 0.000 1.373 266 N CA -0.511 52.485 53.050 -0.091 0.000 0.807 266 N CB 2.426 40.921 38.487 0.012 0.000 1.513 266 N HN 0.414 nan 8.380 nan 0.000 0.505 267 S N -0.187 115.515 115.700 0.004 0.000 2.746 267 S HA 0.279 4.740 4.470 -0.015 0.000 0.273 267 S C 0.617 175.233 174.600 0.027 0.000 1.172 267 S CA -0.219 57.993 58.200 0.019 0.000 1.116 267 S CB -0.274 62.931 63.200 0.009 0.000 1.057 267 S HN 0.623 nan 8.310 nan 0.000 0.483 268 T N 1.301 115.879 114.554 0.039 0.000 2.915 268 T HA -0.081 4.260 4.350 -0.015 0.000 0.269 268 T C 1.682 176.399 174.700 0.028 0.000 1.071 268 T CA 1.395 63.519 62.100 0.040 0.000 1.132 268 T CB -0.387 68.510 68.868 0.047 0.000 0.878 268 T HN 0.672 nan 8.240 nan 0.000 0.479 269 S N 0.398 116.112 115.700 0.023 0.000 2.517 269 S HA 0.518 4.979 4.470 -0.015 0.000 0.214 269 S C 1.123 175.731 174.600 0.013 0.000 0.991 269 S CA -0.022 58.188 58.200 0.017 0.000 0.906 269 S CB -0.198 63.011 63.200 0.015 0.000 0.789 269 S HN 1.385 nan 8.310 nan 0.000 0.513 270 G N 0.447 109.254 108.800 0.012 0.000 3.434 270 G HA2 0.089 4.040 3.960 -0.015 0.000 0.686 270 G HA3 0.089 4.040 3.960 -0.015 0.000 0.686 270 G C -0.584 174.319 174.900 0.005 0.000 1.099 270 G CA -0.369 44.735 45.100 0.007 0.000 0.931 270 G HN 0.502 nan 8.290 nan 0.000 0.520 271 T N 0.287 114.843 114.554 0.003 0.000 2.925 271 T HA 0.734 5.076 4.350 -0.015 0.000 0.285 271 T C 1.670 176.368 174.700 -0.004 0.000 1.021 271 T CA 0.730 62.830 62.100 0.001 0.000 1.042 271 T CB 1.132 70.001 68.868 0.002 0.000 1.037 271 T HN 1.553 nan 8.240 nan 0.000 0.481 272 T N 0.627 115.177 114.554 -0.008 0.000 3.122 272 T HA 0.368 4.709 4.350 -0.015 0.000 0.250 272 T C 0.971 175.658 174.700 -0.021 0.000 1.067 272 T CA -0.226 61.866 62.100 -0.013 0.000 0.966 272 T CB -0.093 68.766 68.868 -0.016 0.000 1.002 272 T HN 0.646 nan 8.240 nan 0.000 0.542 273 G N 0.998 109.788 108.800 -0.018 0.000 2.537 273 G HA2 0.460 4.411 3.960 -0.015 0.000 0.273 273 G HA3 0.460 4.411 3.960 -0.015 0.000 0.273 273 G C -0.576 174.310 174.900 -0.023 0.000 1.189 273 G CA -1.003 44.082 45.100 -0.026 0.000 0.881 273 G HN 0.367 nan 8.290 nan 0.000 0.535 274 K N 0.340 120.715 120.400 -0.041 0.000 2.448 274 K HA 0.087 4.398 4.320 -0.015 0.000 0.278 274 K C 1.106 177.719 176.600 0.021 0.000 1.009 274 K CA -0.155 56.121 56.287 -0.017 0.000 0.995 274 K CB 1.117 33.581 32.500 -0.061 0.000 0.917 274 K HN 0.316 nan 8.250 nan 0.000 0.481 275 L N 2.482 123.733 121.223 0.046 0.000 2.209 275 L HA 0.010 4.341 4.340 -0.015 0.000 0.207 275 L C 0.375 177.285 176.870 0.068 0.000 1.094 275 L CA 0.423 55.289 54.840 0.044 0.000 0.790 275 L CB 0.037 42.117 42.059 0.034 0.000 0.932 275 L HN 0.448 nan 8.230 nan 0.000 0.447 276 L N -0.202 121.089 121.223 0.113 0.000 2.438 276 L HA 0.472 4.803 4.340 -0.015 0.000 0.270 276 L C -0.713 176.281 176.870 0.207 0.000 0.972 276 L CA -0.374 54.554 54.840 0.148 0.000 0.831 276 L CB 1.677 43.843 42.059 0.180 0.000 1.273 276 L HN -0.015 nan 8.230 nan 0.000 0.405 277 R N 6.018 126.625 120.500 0.179 0.000 2.502 277 R HA 0.672 5.003 4.340 -0.015 0.000 0.298 277 R C -1.843 174.578 176.300 0.203 0.000 1.018 277 R CA -0.508 55.719 56.100 0.213 0.000 0.899 277 R CB 1.090 31.452 30.300 0.103 0.000 1.181 277 R HN 0.767 nan 8.270 nan 0.000 0.444 278 I N 5.255 125.990 120.570 0.275 0.000 2.362 278 I HA 0.482 4.643 4.170 -0.015 0.000 0.289 278 I C -0.059 176.183 176.117 0.208 0.000 0.994 278 I CA -0.866 60.563 61.300 0.214 0.000 1.158 278 I CB 1.722 39.859 38.000 0.228 0.000 1.315 278 I HN 0.540 nan 8.210 nan 0.000 0.451 279 R N 4.122 124.707 120.500 0.143 0.000 2.888 279 R HA 0.582 4.913 4.340 -0.015 0.000 0.266 279 R C -0.997 175.360 176.300 0.095 0.000 1.020 279 R CA -1.149 55.028 56.100 0.128 0.000 0.963 279 R CB 2.010 32.373 30.300 0.104 0.000 1.197 279 R HN 0.419 nan 8.270 nan 0.000 0.481 280 N N 1.119 119.871 118.700 0.087 0.000 2.336 280 N HA 0.266 4.997 4.740 -0.015 0.000 0.290 280 N C -0.460 175.086 175.510 0.060 0.000 1.058 280 N CA -0.580 52.509 53.050 0.065 0.000 0.865 280 N CB 1.277 39.800 38.487 0.060 0.000 1.581 280 N HN 0.726 nan 8.380 nan 0.000 0.480 281 L N 1.882 123.135 121.223 0.049 0.000 3.717 281 L HA -0.315 4.016 4.340 -0.015 0.000 0.414 281 L C -0.024 176.873 176.870 0.044 0.000 1.228 281 L CA 0.664 55.530 54.840 0.043 0.000 0.918 281 L CB -1.874 40.209 42.059 0.040 0.000 1.865 281 L HN 0.757 nan 8.230 nan 0.000 0.922 282 S N -1.352 114.377 115.700 0.048 0.000 3.641 282 S HA -0.209 4.252 4.470 -0.015 0.000 0.346 282 S C 0.140 174.772 174.600 0.053 0.000 1.074 282 S CA 1.437 59.665 58.200 0.046 0.000 1.026 282 S CB -0.750 62.470 63.200 0.033 0.000 0.908 282 S HN 0.750 nan 8.310 nan 0.000 0.479 283 D N 0.927 121.369 120.400 0.070 0.000 2.502 283 D HA 0.431 5.062 4.640 -0.015 0.000 0.249 283 D C -0.784 175.592 176.300 0.126 0.000 1.092 283 D CA -0.596 53.456 54.000 0.085 0.000 0.839 283 D CB 0.924 41.775 40.800 0.085 0.000 1.264 283 D HN -0.046 nan 8.370 nan 0.000 0.511 284 D N 3.206 123.697 120.400 0.151 0.000 2.472 284 D HA 0.034 4.665 4.640 -0.015 0.000 0.248 284 D C 0.742 177.239 176.300 0.329 0.000 1.174 284 D CA 0.289 54.442 54.000 0.255 0.000 0.883 284 D CB 0.977 41.953 40.800 0.294 0.000 1.149 284 D HN 0.275 nan 8.370 nan 0.000 0.488 285 K N 1.686 122.275 120.400 0.315 0.000 2.350 285 K HA 0.149 4.460 4.320 -0.015 0.000 0.196 285 K C 0.131 176.912 176.600 0.300 0.000 1.084 285 K CA 0.017 56.468 56.287 0.272 0.000 0.967 285 K CB 0.877 33.488 32.500 0.184 0.000 0.950 285 K HN 0.426 nan 8.250 nan 0.000 0.512 286 F N 1.395 121.446 119.950 0.168 0.000 2.639 286 F HA 0.336 4.854 4.527 -0.015 0.000 0.320 286 F C -2.046 173.864 175.800 0.182 0.000 1.128 286 F CA -1.355 56.682 58.000 0.062 0.000 1.037 286 F CB 0.974 39.972 39.000 -0.003 0.000 1.288 286 F HN 0.063 nan 8.300 nan 0.000 0.463 287 Y N 3.065 123.265 120.300 -0.167 0.000 2.597 287 Y HA 0.813 5.354 4.550 -0.015 0.000 0.340 287 Y C -2.106 173.726 175.900 -0.114 0.000 1.097 287 Y CA -1.884 56.219 58.100 0.005 0.000 1.037 287 Y CB 1.145 39.644 38.460 0.065 0.000 1.305 287 Y HN 0.343 nan 8.280 nan 0.000 0.463 288 V N 3.168 123.249 119.914 0.278 0.000 2.357 288 V HA 0.371 4.482 4.120 -0.015 0.000 0.284 288 V C -0.065 176.157 176.094 0.213 0.000 1.018 288 V CA -1.104 61.323 62.300 0.212 0.000 0.841 288 V CB 1.108 33.042 31.823 0.185 0.000 0.991 288 V HN 0.760 nan 8.190 nan 0.000 0.437 289 K N 1.961 122.484 120.400 0.204 0.000 2.132 289 K HA 0.163 4.474 4.320 -0.015 0.000 0.240 289 K C 1.491 178.128 176.600 0.062 0.000 1.036 289 K CA 0.416 56.773 56.287 0.116 0.000 0.888 289 K CB 0.469 33.033 32.500 0.107 0.000 1.071 289 K HN 0.788 nan 8.250 nan 0.000 0.502 290 S N 0.203 115.919 115.700 0.026 0.000 2.442 290 S HA -0.157 4.304 4.470 -0.015 0.000 0.236 290 S C 1.133 175.743 174.600 0.017 0.000 1.007 290 S CA 1.685 59.895 58.200 0.015 0.000 0.965 290 S CB -0.361 62.839 63.200 0.000 0.000 0.773 290 S HN 0.741 nan 8.310 nan 0.000 0.504 291 D N -0.130 120.283 120.400 0.022 0.000 2.350 291 D HA 0.293 4.924 4.640 -0.015 0.000 0.213 291 D C 1.463 177.780 176.300 0.028 0.000 1.031 291 D CA 0.644 54.655 54.000 0.019 0.000 0.861 291 D CB -0.489 40.318 40.800 0.011 0.000 0.926 291 D HN 0.586 nan 8.370 nan 0.000 0.520 292 G N -0.683 108.146 108.800 0.047 0.000 2.213 292 G HA2 -0.153 3.798 3.960 -0.015 0.000 0.236 292 G HA3 -0.153 3.798 3.960 -0.015 0.000 0.236 292 G C 0.690 175.648 174.900 0.096 0.000 0.991 292 G CA -0.052 45.089 45.100 0.068 0.000 0.629 292 G HN 0.769 nan 8.290 nan 0.000 0.517 293 G N 0.442 109.277 108.800 0.060 0.000 2.491 293 G HA2 0.637 4.588 3.960 -0.015 0.000 0.242 293 G HA3 0.637 4.588 3.960 -0.015 0.000 0.242 293 G C -0.018 174.914 174.900 0.053 0.000 1.266 293 G CA 0.268 45.377 45.100 0.014 0.000 0.844 293 G HN 1.319 nan 8.290 nan 0.000 0.571 294 F N 0.411 120.293 119.950 -0.113 0.000 2.575 294 F HA 0.790 5.308 4.527 -0.015 0.000 0.330 294 F C -1.070 174.500 175.800 -0.383 0.000 1.056 294 F CA -2.136 55.683 58.000 -0.302 0.000 0.964 294 F CB 1.779 40.523 39.000 -0.427 0.000 1.258 294 F HN 0.485 nan 8.300 nan 0.000 0.484 295 Y N 1.337 121.181 120.300 -0.759 0.000 2.425 295 Y HA 0.777 5.318 4.550 -0.015 0.000 0.344 295 Y C -1.472 174.056 175.900 -0.620 0.000 0.969 295 Y CA -1.379 56.240 58.100 -0.801 0.000 1.052 295 Y CB 1.738 39.398 38.460 -1.334 0.000 1.215 295 Y HN 1.071 nan 8.280 nan 0.000 0.451 296 A N 5.839 128.099 122.820 -0.933 0.000 2.374 296 A HA 0.448 4.759 4.320 -0.015 0.000 0.305 296 A C -0.051 176.987 177.584 -0.910 0.000 1.053 296 A CA -0.808 50.889 52.037 -0.565 0.000 0.726 296 A CB 1.621 20.671 19.000 0.084 0.000 1.229 296 A HN 0.936 nan 8.150 nan 0.000 0.431 297 K N 0.746 120.805 120.400 -0.569 0.000 2.305 297 K HA 0.062 4.373 4.320 -0.015 0.000 0.199 297 K C 0.140 176.660 176.600 -0.133 0.000 1.047 297 K CA 1.218 57.312 56.287 -0.322 0.000 0.976 297 K CB 0.174 32.694 32.500 0.033 0.000 0.765 297 K HN 0.718 nan 8.250 nan 0.000 0.474 298 E N -0.161 119.980 120.200 -0.098 0.000 2.410 298 E HA 0.165 4.506 4.350 -0.015 0.000 0.269 298 E C -0.944 175.638 176.600 -0.031 0.000 0.937 298 E CA -0.712 55.665 56.400 -0.039 0.000 0.793 298 E CB 1.342 31.035 29.700 -0.011 0.000 1.314 298 E HN -0.116 nan 8.360 nan 0.000 0.447 299 T N 1.417 115.962 114.554 -0.015 0.000 2.923 299 T HA 0.151 4.492 4.350 -0.015 0.000 0.304 299 T C -0.021 174.676 174.700 -0.005 0.000 1.044 299 T CA 0.710 62.806 62.100 -0.007 0.000 1.141 299 T CB 0.105 68.971 68.868 -0.003 0.000 1.023 299 T HN 0.269 nan 8.240 nan 0.000 0.533 300 S N 1.859 117.561 115.700 0.003 0.000 2.704 300 S HA 0.670 5.131 4.470 -0.015 0.000 0.296 300 S C -0.858 173.742 174.600 0.000 0.000 1.138 300 S CA -0.946 57.256 58.200 0.003 0.000 0.875 300 S CB 2.285 65.502 63.200 0.028 0.000 1.151 300 S HN 0.762 nan 8.310 nan 0.000 0.500 301 Q N 0.825 120.618 119.800 -0.011 0.000 2.284 301 Q HA 0.616 4.947 4.340 -0.015 0.000 0.269 301 Q C -2.102 173.886 176.000 -0.020 0.000 1.026 301 Q CA -0.396 55.400 55.803 -0.013 0.000 0.831 301 Q CB 1.164 29.890 28.738 -0.019 0.000 1.322 301 Q HN 0.684 nan 8.270 nan 0.000 0.419 302 I N 3.012 123.576 120.570 -0.011 0.000 2.406 302 I HA 0.253 4.414 4.170 -0.015 0.000 0.290 302 I C -0.672 175.438 176.117 -0.012 0.000 0.999 302 I CA -0.774 60.517 61.300 -0.015 0.000 1.124 302 I CB 1.811 39.808 38.000 -0.005 0.000 1.289 302 I HN 0.597 nan 8.210 nan 0.000 0.441 303 D N 6.150 126.540 120.400 -0.017 0.000 2.934 303 D HA 0.405 5.036 4.640 -0.015 0.000 0.237 303 D C 0.395 176.689 176.300 -0.010 0.000 1.158 303 D CA 0.422 54.413 54.000 -0.014 0.000 0.971 303 D CB 0.501 41.291 40.800 -0.017 0.000 1.123 303 D HN 0.815 nan 8.370 nan 0.000 0.467 304 G N -0.052 108.745 108.800 -0.006 0.000 2.341 304 G HA2 0.158 4.109 3.960 -0.015 0.000 0.299 304 G HA3 0.158 4.109 3.960 -0.015 0.000 0.299 304 G C -0.992 173.910 174.900 0.002 0.000 1.274 304 G CA -0.983 44.116 45.100 -0.003 0.000 0.853 304 G HN 0.196 nan 8.290 nan 0.000 0.493 305 N N -1.329 117.374 118.700 0.005 0.000 2.458 305 N HA 0.663 5.394 4.740 -0.015 0.000 0.271 305 N C -0.922 174.595 175.510 0.012 0.000 1.210 305 N CA -0.481 52.574 53.050 0.009 0.000 0.978 305 N CB 1.944 40.437 38.487 0.010 0.000 1.206 305 N HN 0.462 nan 8.380 nan 0.000 0.536 306 L N 0.705 121.938 121.223 0.017 0.000 2.349 306 L HA 0.369 4.700 4.340 -0.015 0.000 0.278 306 L C -0.730 176.152 176.870 0.020 0.000 0.996 306 L CA -0.555 54.299 54.840 0.023 0.000 0.825 306 L CB 1.038 43.117 42.059 0.032 0.000 1.243 306 L HN 0.409 nan 8.230 nan 0.000 0.412 307 K N 5.703 126.115 120.400 0.019 0.000 2.248 307 K HA 0.639 4.950 4.320 -0.015 0.000 0.281 307 K C -1.375 175.232 176.600 0.012 0.000 1.054 307 K CA -0.441 55.855 56.287 0.015 0.000 0.903 307 K CB 0.580 33.089 32.500 0.014 0.000 1.077 307 K HN 0.620 nan 8.250 nan 0.000 0.474 308 L N 0.735 121.960 121.223 0.003 0.000 2.669 308 L HA 0.570 4.901 4.340 -0.015 0.000 0.255 308 L C -1.102 175.754 176.870 -0.023 0.000 1.123 308 L CA -1.116 53.715 54.840 -0.015 0.000 0.941 308 L CB 0.209 42.251 42.059 -0.029 0.000 1.552 308 L HN 0.441 nan 8.230 nan 0.000 0.394 309 K N 0.154 120.524 120.400 -0.049 0.000 2.098 309 K HA 0.357 4.668 4.320 -0.015 0.000 0.257 309 K C -0.962 175.611 176.600 -0.046 0.000 0.999 309 K CA -0.774 55.487 56.287 -0.043 0.000 0.924 309 K CB 0.426 32.892 32.500 -0.057 0.000 1.028 309 K HN 0.557 nan 8.250 nan 0.000 0.466 310 D N 3.411 123.807 120.400 -0.006 0.000 2.443 310 D HA 0.032 4.663 4.640 -0.015 0.000 0.239 310 D C -2.038 174.247 176.300 -0.024 0.000 1.136 310 D CA -0.854 53.157 54.000 0.019 0.000 0.879 310 D CB 0.287 41.141 40.800 0.089 0.000 1.195 310 D HN 0.264 nan 8.370 nan 0.000 0.443 311 P HA 0.056 nan 4.420 nan 0.000 0.275 311 P C 0.356 177.670 177.300 0.024 0.000 1.227 311 P CA -0.175 62.898 63.100 -0.046 0.000 0.781 311 P CB 0.965 32.508 31.700 -0.261 0.000 0.906 312 T N -1.275 113.429 114.554 0.250 0.000 2.955 312 T HA 0.440 4.781 4.350 -0.015 0.000 0.251 312 T C 0.707 175.359 174.700 -0.081 0.000 1.002 312 T CA 0.024 62.177 62.100 0.088 0.000 0.970 312 T CB 0.080 69.015 68.868 0.112 0.000 1.091 312 T HN 0.510 nan 8.240 nan 0.000 0.495 313 A N 1.231 123.830 122.820 -0.369 0.000 2.322 313 A HA 0.707 5.018 4.320 -0.015 0.000 0.327 313 A C 0.697 178.057 177.584 -0.375 0.000 1.134 313 A CA -0.794 50.946 52.037 -0.495 0.000 0.831 313 A CB 0.860 19.383 19.000 -0.796 0.000 1.288 313 A HN 0.076 nan 8.150 nan 0.000 0.472 314 N N 0.815 119.375 118.700 -0.233 0.000 2.289 314 N HA -0.126 4.605 4.740 -0.015 0.000 0.184 314 N C 0.505 175.939 175.510 -0.127 0.000 1.016 314 N CA 1.643 54.607 53.050 -0.143 0.000 0.872 314 N CB 0.022 38.456 38.487 -0.089 0.000 0.973 314 N HN 0.789 nan 8.380 nan 0.000 0.433 315 D N -1.224 119.079 120.400 -0.162 0.000 2.342 315 D HA -0.031 4.600 4.640 -0.015 0.000 0.221 315 D C -0.125 176.183 176.300 0.013 0.000 1.101 315 D CA -0.196 53.761 54.000 -0.073 0.000 0.837 315 D CB -0.956 39.813 40.800 -0.052 0.000 0.938 315 D HN 0.287 nan 8.370 nan 0.000 0.508 316 H N 0.323 119.339 119.070 -0.089 0.000 2.582 316 H HA 0.491 5.038 4.556 -0.015 0.000 0.345 316 H C 0.389 175.650 175.328 -0.112 0.000 1.104 316 H CA -0.824 55.162 56.048 -0.102 0.000 1.390 316 H CB 1.285 30.974 29.762 -0.122 0.000 1.461 316 H HN 0.130 nan 8.280 nan 0.000 0.551 317 A N 2.455 125.289 122.820 0.024 0.000 2.511 317 A HA 0.376 4.688 4.320 -0.015 0.000 0.242 317 A C 0.307 177.858 177.584 -0.055 0.000 1.069 317 A CA -0.077 51.948 52.037 -0.019 0.000 0.763 317 A CB -0.112 18.875 19.000 -0.022 0.000 1.001 317 A HN 0.788 nan 8.150 nan 0.000 0.498 318 A N 2.655 125.437 122.820 -0.062 0.000 2.354 318 A HA 0.621 4.932 4.320 -0.015 0.000 0.269 318 A C 0.865 178.455 177.584 0.009 0.000 1.109 318 A CA 0.231 52.218 52.037 -0.083 0.000 0.800 318 A CB -0.061 18.918 19.000 -0.034 0.000 1.045 318 A HN 1.396 nan 8.150 nan 0.000 0.489 319 T N -0.490 114.095 114.554 0.051 0.000 2.881 319 T HA 0.310 4.651 4.350 -0.015 0.000 0.278 319 T C 1.089 175.854 174.700 0.109 0.000 0.982 319 T CA -0.259 61.885 62.100 0.072 0.000 0.989 319 T CB 1.083 69.994 68.868 0.072 0.000 1.058 319 T HN 0.698 nan 8.240 nan 0.000 0.529 320 K N 0.426 120.869 120.400 0.073 0.000 2.063 320 K HA -0.149 4.162 4.320 -0.015 0.000 0.208 320 K C 2.413 179.054 176.600 0.068 0.000 1.048 320 K CA 1.423 57.748 56.287 0.063 0.000 0.928 320 K CB -0.867 31.657 32.500 0.039 0.000 0.713 320 K HN 0.727 nan 8.250 nan 0.000 0.442 321 A N 0.354 123.216 122.820 0.071 0.000 1.908 321 A HA -0.217 4.094 4.320 -0.015 0.000 0.218 321 A C 2.067 179.694 177.584 0.071 0.000 1.181 321 A CA 1.573 53.645 52.037 0.059 0.000 0.627 321 A CB -0.928 18.107 19.000 0.059 0.000 0.818 321 A HN 0.605 nan 8.150 nan 0.000 0.445 322 Y N 0.525 120.831 120.300 0.010 0.000 2.145 322 Y HA -0.187 4.355 4.550 -0.015 0.000 0.286 322 Y C 2.387 178.293 175.900 0.010 0.000 1.145 322 Y CA 2.011 60.118 58.100 0.012 0.000 1.148 322 Y CB -0.271 38.200 38.460 0.017 0.000 0.981 322 Y HN 0.078 nan 8.280 nan 0.000 0.507 323 V N 0.489 120.483 119.914 0.134 0.000 2.261 323 V HA -0.316 3.795 4.120 -0.015 0.000 0.246 323 V C 1.991 178.062 176.094 -0.039 0.000 1.047 323 V CA 2.267 64.598 62.300 0.052 0.000 1.015 323 V CB -0.715 31.161 31.823 0.088 0.000 0.642 323 V HN 0.376 nan 8.190 nan 0.000 0.446 324 D N -0.187 120.201 120.400 -0.019 0.000 2.144 324 D HA -0.148 4.483 4.640 -0.015 0.000 0.199 324 D C 2.266 178.529 176.300 -0.062 0.000 0.984 324 D CA 1.600 55.583 54.000 -0.028 0.000 0.834 324 D CB -0.270 40.524 40.800 -0.010 0.000 0.955 324 D HN 0.341 nan 8.370 nan 0.000 0.465 325 K N 0.619 120.960 120.400 -0.098 0.000 2.025 325 K HA -0.018 4.293 4.320 -0.015 0.000 0.207 325 K C 2.174 178.674 176.600 -0.166 0.000 1.049 325 K CA 1.257 57.468 56.287 -0.128 0.000 0.933 325 K CB -0.748 31.660 32.500 -0.152 0.000 0.714 325 K HN 0.199 nan 8.250 nan 0.000 0.438 326 A N 1.066 123.732 122.820 -0.258 0.000 1.908 326 A HA -0.057 4.254 4.320 -0.015 0.000 0.218 326 A C 2.263 179.781 177.584 -0.111 0.000 1.181 326 A CA 1.831 53.736 52.037 -0.221 0.000 0.627 326 A CB -0.522 18.317 19.000 -0.269 0.000 0.818 326 A HN 0.496 nan 8.150 nan 0.000 0.445 327 I N -0.477 120.044 120.570 -0.082 0.000 2.202 327 I HA -0.160 4.001 4.170 -0.015 0.000 0.242 327 I C 2.786 178.878 176.117 -0.042 0.000 1.091 327 I CA 1.859 63.131 61.300 -0.046 0.000 1.368 327 I CB -1.304 36.679 38.000 -0.029 0.000 1.058 327 I HN 0.435 nan 8.210 nan 0.000 0.410 328 S N 0.484 116.155 115.700 -0.047 0.000 2.370 328 S HA -0.201 4.260 4.470 -0.015 0.000 0.226 328 S C 1.874 176.451 174.600 -0.038 0.000 1.033 328 S CA 1.412 59.589 58.200 -0.038 0.000 1.011 328 S CB -0.067 63.110 63.200 -0.039 0.000 0.852 328 S HN 0.348 nan 8.310 nan 0.000 0.457 329 E N 0.814 120.983 120.200 -0.051 0.000 2.077 329 E HA -0.097 4.244 4.350 -0.015 0.000 0.193 329 E C 2.094 178.673 176.600 -0.036 0.000 0.989 329 E CA 0.842 57.215 56.400 -0.046 0.000 0.800 329 E CB -0.751 28.913 29.700 -0.060 0.000 0.746 329 E HN 0.470 nan 8.360 nan 0.000 0.452 330 L N 1.809 123.009 121.223 -0.037 0.000 2.012 330 L HA -0.177 4.154 4.340 -0.015 0.000 0.210 330 L C 2.309 179.167 176.870 -0.020 0.000 1.073 330 L CA 1.911 56.735 54.840 -0.026 0.000 0.748 330 L CB -0.483 41.561 42.059 -0.025 0.000 0.891 330 L HN -0.012 nan 8.230 nan 0.000 0.431 331 K N -0.428 119.960 120.400 -0.020 0.000 2.020 331 K HA -0.263 4.048 4.320 -0.015 0.000 0.212 331 K C 2.152 178.744 176.600 -0.014 0.000 1.050 331 K CA 2.141 58.419 56.287 -0.016 0.000 0.929 331 K CB -0.107 32.383 32.500 -0.016 0.000 0.714 331 K HN 0.329 nan 8.250 nan 0.000 0.443 332 K N 0.685 121.075 120.400 -0.017 0.000 2.103 332 K HA -0.159 4.152 4.320 -0.015 0.000 0.207 332 K C 2.190 178.782 176.600 -0.013 0.000 1.048 332 K CA 1.371 57.650 56.287 -0.014 0.000 0.930 332 K CB -0.179 32.311 32.500 -0.016 0.000 0.716 332 K HN 0.230 nan 8.250 nan 0.000 0.444 333 L N 0.919 122.133 121.223 -0.014 0.000 2.027 333 L HA -0.145 4.186 4.340 -0.015 0.000 0.206 333 L C 2.101 178.965 176.870 -0.009 0.000 1.074 333 L CA 1.239 56.072 54.840 -0.012 0.000 0.745 333 L CB -0.078 41.973 42.059 -0.013 0.000 0.898 333 L HN 0.110 nan 8.230 nan 0.000 0.433 334 I N -0.316 120.248 120.570 -0.009 0.000 2.202 334 I HA -0.276 3.885 4.170 -0.015 0.000 0.242 334 I C 1.705 177.818 176.117 -0.006 0.000 1.091 334 I CA 1.023 62.319 61.300 -0.007 0.000 1.368 334 I CB -0.073 37.923 38.000 -0.007 0.000 1.058 334 I HN 0.229 nan 8.210 nan 0.000 0.410 335 L N -0.251 120.968 121.223 -0.007 0.000 2.592 335 L HA 0.226 4.557 4.340 -0.015 0.000 0.227 335 L C 0.505 177.372 176.870 -0.006 0.000 1.127 335 L CA 0.740 55.576 54.840 -0.006 0.000 0.884 335 L CB -0.853 41.202 42.059 -0.006 0.000 1.065 335 L HN 0.154 nan 8.230 nan 0.000 0.457 336 K N 0.000 120.396 120.400 -0.006 0.000 2.780 336 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 336 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 336 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543