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 3pkj_1_A DATA FIRST_RESID 11 DATA SEQUENCE ADKGKCGLPE IFDPPEELER KVWELARLVW QSSSVVFHTG AGISTASGIP DATA SEQUENCE DFRGPHGVWT MEERGLAPKF DTTFESARPT QTHMALVQLE RVGLLRFLVS DATA SEQUENCE QNVDGLHVRS GFPRDKLAEL HGNMFVEECA KCKTQYVRDT VVGTMGLKAT DATA SEQUENCE GRLCTVXXXX XXXACRGELR DTILDWEDSL PDRDLALADE ASRNADLSIT DATA SEQUENCE LGTSLQIRPS GNLPLATKRR GGRLVIVNLQ PTKHDRHADL RIHGYVDEVM DATA SEQUENCE TRLMEHLGLE IPAWDGPRVL ERALPPLPRP PTPK 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.255 177.584 -0.549 0.000 1.274 11 A CA 0.000 51.769 52.037 -0.447 0.000 0.836 11 A CB 0.000 18.709 19.000 -0.485 0.000 0.831 12 D N -1.056 118.972 120.400 -0.619 0.000 2.780 12 D HA 0.568 5.206 4.640 -0.003 0.000 0.242 12 D C 0.517 176.467 176.300 -0.584 0.000 1.135 12 D CA 0.370 54.080 54.000 -0.482 0.000 0.859 12 D CB 2.194 42.846 40.800 -0.247 0.000 1.530 12 D HN 0.706 nan 8.370 nan 0.000 0.493 13 K N 1.651 121.761 120.400 -0.485 0.000 2.365 13 K HA 0.334 4.651 4.320 -0.003 0.000 0.197 13 K C 1.189 177.740 176.600 -0.081 0.000 1.042 13 K CA 0.998 57.054 56.287 -0.385 0.000 0.987 13 K CB -0.750 31.517 32.500 -0.389 0.000 0.779 13 K HN 0.923 nan 8.250 nan 0.000 0.484 14 G N -0.137 108.614 108.800 -0.081 0.000 2.645 14 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.239 14 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.239 14 G C -0.395 174.514 174.900 0.015 0.000 1.331 14 G CA 0.027 45.120 45.100 -0.012 0.000 0.890 14 G HN 0.694 nan 8.290 nan 0.000 0.572 15 K N -0.032 120.386 120.400 0.030 0.000 2.310 15 K HA 0.548 4.866 4.320 -0.003 0.000 0.290 15 K C 0.002 176.645 176.600 0.071 0.000 1.077 15 K CA -0.035 56.273 56.287 0.036 0.000 0.922 15 K CB -0.168 32.344 32.500 0.020 0.000 1.057 15 K HN 0.738 nan 8.250 nan 0.000 0.479 16 C N 2.406 121.754 119.300 0.081 0.000 2.454 16 C HA 0.683 5.141 4.460 -0.003 0.000 0.336 16 C C 1.042 176.085 174.990 0.087 0.000 1.189 16 C CA -0.264 58.824 59.018 0.116 0.000 1.877 16 C CB 0.759 28.594 27.740 0.159 0.000 2.348 16 C HN 1.013 nan 8.230 nan 0.000 0.508 17 G N 2.211 111.066 108.800 0.092 0.000 2.305 17 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.287 17 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.287 17 G C -0.105 174.825 174.900 0.050 0.000 1.036 17 G CA -0.029 45.116 45.100 0.075 0.000 0.887 17 G HN 0.721 nan 8.290 nan 0.000 0.505 18 L N 0.305 121.551 121.223 0.038 0.000 2.461 18 L HA 0.290 4.628 4.340 -0.003 0.000 0.272 18 L C -1.302 175.569 176.870 0.002 0.000 1.197 18 L CA -1.661 53.189 54.840 0.017 0.000 0.836 18 L CB 0.380 42.445 42.059 0.011 0.000 1.105 18 L HN -0.001 nan 8.230 nan 0.000 0.477 19 P HA 0.061 nan 4.420 nan 0.000 0.268 19 P C -0.999 176.261 177.300 -0.066 0.000 1.205 19 P CA -0.159 62.931 63.100 -0.017 0.000 0.771 19 P CB 0.426 32.120 31.700 -0.011 0.000 0.858 20 E N 1.880 122.024 120.200 -0.094 0.000 2.313 20 E HA 0.310 4.658 4.350 -0.003 0.000 0.276 20 E C -0.186 176.193 176.600 -0.370 0.000 1.031 20 E CA -0.409 55.826 56.400 -0.275 0.000 0.857 20 E CB 0.615 30.092 29.700 -0.372 0.000 1.040 20 E HN 0.364 nan 8.360 nan 0.000 0.408 21 I N 2.777 123.050 120.570 -0.495 0.000 2.441 21 I HA 0.335 4.503 4.170 -0.003 0.000 0.295 21 I C -0.728 175.054 176.117 -0.559 0.000 0.994 21 I CA -0.610 60.422 61.300 -0.447 0.000 1.144 21 I CB 0.808 38.428 38.000 -0.632 0.000 1.314 21 I HN 0.333 nan 8.210 nan 0.000 0.445 22 F N 2.966 122.871 119.950 -0.076 0.000 2.518 22 F HA 0.365 4.888 4.527 -0.006 0.000 0.323 22 F C -0.024 175.774 175.800 -0.004 0.000 1.129 22 F CA -0.935 57.045 58.000 -0.032 0.000 0.920 22 F CB 1.284 40.261 39.000 -0.037 0.000 1.160 22 F HN 0.345 nan 8.300 nan 0.000 0.440 23 D N 5.002 125.515 120.400 0.189 0.000 2.350 23 D HA 0.195 4.833 4.640 -0.003 0.000 0.249 23 D C -2.087 174.291 176.300 0.130 0.000 1.119 23 D CA -0.964 53.118 54.000 0.136 0.000 0.886 23 D CB 1.024 41.900 40.800 0.127 0.000 1.195 23 D HN 0.169 nan 8.370 nan 0.000 0.437 24 P HA 0.104 nan 4.420 nan 0.000 0.270 24 P C -2.065 175.284 177.300 0.082 0.000 1.223 24 P CA -1.103 62.044 63.100 0.080 0.000 0.785 24 P CB 0.201 31.937 31.700 0.060 0.000 0.923 25 P HA -0.211 nan 4.420 nan 0.000 0.216 25 P C 1.683 179.035 177.300 0.087 0.000 1.150 25 P CA 2.477 65.625 63.100 0.079 0.000 0.843 25 P CB -0.399 31.340 31.700 0.065 0.000 0.787 26 E N 0.367 120.613 120.200 0.077 0.000 2.047 26 E HA -0.239 4.109 4.350 -0.003 0.000 0.191 26 E C 2.030 178.682 176.600 0.088 0.000 0.987 26 E CA 1.561 58.008 56.400 0.078 0.000 0.799 26 E CB -1.489 28.247 29.700 0.059 0.000 0.752 26 E HN 0.424 nan 8.360 nan 0.000 0.449 27 E N -0.778 119.471 120.200 0.081 0.000 2.106 27 E HA -0.090 4.258 4.350 -0.003 0.000 0.192 27 E C 2.178 178.838 176.600 0.099 0.000 0.984 27 E CA 0.957 57.407 56.400 0.084 0.000 0.806 27 E CB -0.085 29.660 29.700 0.074 0.000 0.750 27 E HN 0.392 nan 8.360 nan 0.000 0.458 28 L N 1.350 122.635 121.223 0.104 0.000 2.017 28 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 28 L C 2.188 179.134 176.870 0.127 0.000 1.073 28 L CA 1.683 56.587 54.840 0.107 0.000 0.745 28 L CB -0.217 41.906 42.059 0.105 0.000 0.894 28 L HN 0.069 nan 8.230 nan 0.000 0.432 29 E N -0.102 120.190 120.200 0.154 0.000 2.077 29 E HA -0.264 4.084 4.350 -0.003 0.000 0.193 29 E C 2.467 179.250 176.600 0.305 0.000 0.989 29 E CA 1.681 58.219 56.400 0.229 0.000 0.800 29 E CB -0.171 29.670 29.700 0.235 0.000 0.746 29 E HN 0.600 nan 8.360 nan 0.000 0.452 30 R N 1.739 122.375 120.500 0.227 0.000 2.092 30 R HA -0.097 4.241 4.340 -0.003 0.000 0.231 30 R C 2.119 178.543 176.300 0.205 0.000 1.119 30 R CA 1.793 58.021 56.100 0.213 0.000 0.970 30 R CB -0.866 29.509 30.300 0.125 0.000 0.864 30 R HN 0.144 nan 8.270 nan 0.000 0.440 31 K N 0.044 120.535 120.400 0.152 0.000 2.097 31 K HA -0.006 4.312 4.320 -0.003 0.000 0.205 31 K C 2.148 178.811 176.600 0.106 0.000 1.050 31 K CA 1.248 57.602 56.287 0.112 0.000 0.938 31 K CB -0.054 32.494 32.500 0.080 0.000 0.718 31 K HN 0.226 nan 8.250 nan 0.000 0.442 32 V N -0.250 119.731 119.914 0.112 0.000 2.427 32 V HA -0.204 3.914 4.120 -0.003 0.000 0.248 32 V C 1.696 177.831 176.094 0.068 0.000 1.051 32 V CA 1.462 63.794 62.300 0.054 0.000 1.048 32 V CB -0.494 31.335 31.823 0.011 0.000 0.666 32 V HN 0.415 nan 8.190 nan 0.000 0.456 33 W N 0.351 121.713 121.300 0.103 0.000 2.388 33 W HA -0.131 4.526 4.660 -0.005 0.000 0.294 33 W C 2.598 179.136 176.519 0.033 0.000 1.212 33 W CA 1.430 58.786 57.345 0.018 0.000 1.271 33 W CB -0.023 29.402 29.460 -0.059 0.000 1.126 33 W HN 0.191 nan 8.180 nan 0.000 0.535 34 E N 0.478 120.834 120.200 0.260 0.000 2.110 34 E HA -0.226 4.122 4.350 -0.003 0.000 0.193 34 E C 1.959 178.616 176.600 0.095 0.000 0.988 34 E CA 1.281 57.779 56.400 0.163 0.000 0.804 34 E CB -0.519 29.251 29.700 0.117 0.000 0.745 34 E HN 0.156 nan 8.360 nan 0.000 0.458 35 L N 0.170 121.421 121.223 0.047 0.000 2.056 35 L HA 0.014 4.352 4.340 -0.003 0.000 0.207 35 L C 2.158 178.968 176.870 -0.100 0.000 1.078 35 L CA 2.198 57.023 54.840 -0.025 0.000 0.749 35 L CB -0.997 41.040 42.059 -0.036 0.000 0.901 35 L HN 0.162 nan 8.230 nan 0.000 0.433 36 A N -0.307 122.413 122.820 -0.166 0.000 1.908 36 A HA -0.258 4.060 4.320 -0.003 0.000 0.218 36 A C 2.565 179.886 177.584 -0.438 0.000 1.181 36 A CA 1.862 53.594 52.037 -0.508 0.000 0.627 36 A CB -0.699 17.932 19.000 -0.614 0.000 0.818 36 A HN 0.525 nan 8.150 nan 0.000 0.445 37 R N -0.487 120.069 120.500 0.094 0.000 2.081 37 R HA -0.068 4.269 4.340 -0.003 0.000 0.235 37 R C 1.992 178.415 176.300 0.205 0.000 1.131 37 R CA 1.573 57.883 56.100 0.351 0.000 0.960 37 R CB -0.390 30.090 30.300 0.300 0.000 0.856 37 R HN 0.521 nan 8.270 nan 0.000 0.436 38 L N 0.132 121.403 121.223 0.079 0.000 2.083 38 L HA -0.157 4.181 4.340 -0.003 0.000 0.209 38 L C 2.418 179.300 176.870 0.019 0.000 1.083 38 L CA 0.838 55.703 54.840 0.043 0.000 0.752 38 L CB -0.233 41.828 42.059 0.003 0.000 0.899 38 L HN 0.051 nan 8.230 nan 0.000 0.433 39 V N -1.471 118.408 119.914 -0.058 0.000 2.307 39 V HA -0.255 3.863 4.120 -0.003 0.000 0.245 39 V C 2.245 178.357 176.094 0.030 0.000 1.045 39 V CA 1.562 63.815 62.300 -0.080 0.000 1.024 39 V CB -0.581 31.125 31.823 -0.195 0.000 0.651 39 V HN 0.515 nan 8.190 nan 0.000 0.449 40 W N 0.311 121.652 121.300 0.067 0.000 2.363 40 W HA -0.134 4.524 4.660 -0.003 0.000 0.296 40 W C 2.490 179.040 176.519 0.052 0.000 1.212 40 W CA 1.291 58.675 57.345 0.065 0.000 1.260 40 W CB -0.795 28.712 29.460 0.078 0.000 1.131 40 W HN 0.371 nan 8.180 nan 0.000 0.530 41 Q N -0.509 119.451 119.800 0.267 0.000 2.331 41 Q HA 0.006 4.344 4.340 -0.003 0.000 0.203 41 Q C 0.676 176.741 176.000 0.109 0.000 0.944 41 Q CA 0.435 56.336 55.803 0.163 0.000 0.892 41 Q CB 0.065 28.885 28.738 0.136 0.000 0.983 41 Q HN -0.088 nan 8.270 nan 0.000 0.482 42 S N 0.010 115.766 115.700 0.094 0.000 2.562 42 S HA 0.154 4.622 4.470 -0.003 0.000 0.275 42 S C 0.723 175.363 174.600 0.065 0.000 1.281 42 S CA -0.537 57.699 58.200 0.060 0.000 1.045 42 S CB 1.698 64.917 63.200 0.032 0.000 0.962 42 S HN 0.118 nan 8.310 nan 0.000 0.503 43 S N 1.680 117.411 115.700 0.052 0.000 2.404 43 S HA 0.068 4.536 4.470 -0.003 0.000 0.223 43 S C 0.935 175.564 174.600 0.049 0.000 1.040 43 S CA 0.178 58.408 58.200 0.051 0.000 0.957 43 S CB 0.155 63.379 63.200 0.039 0.000 0.826 43 S HN 0.610 nan 8.310 nan 0.000 0.491 44 S N 2.039 117.762 115.700 0.040 0.000 2.577 44 S HA 0.499 4.967 4.470 -0.003 0.000 0.294 44 S C -0.817 173.806 174.600 0.038 0.000 1.161 44 S CA -0.538 57.688 58.200 0.043 0.000 1.143 44 S CB 0.375 63.593 63.200 0.030 0.000 0.991 44 S HN 0.055 nan 8.310 nan 0.000 0.475 45 V N 5.866 125.813 119.914 0.055 0.000 2.364 45 V HA 0.484 4.602 4.120 -0.003 0.000 0.272 45 V C -0.176 175.956 176.094 0.062 0.000 1.036 45 V CA -0.568 61.746 62.300 0.023 0.000 0.880 45 V CB 1.398 33.241 31.823 0.033 0.000 0.991 45 V HN 0.630 nan 8.190 nan 0.000 0.460 46 V N 5.932 125.841 119.914 -0.007 0.000 2.409 46 V HA 0.491 4.609 4.120 -0.003 0.000 0.291 46 V C -0.473 175.545 176.094 -0.128 0.000 1.020 46 V CA -0.510 61.798 62.300 0.014 0.000 0.848 46 V CB 1.508 33.349 31.823 0.032 0.000 0.990 46 V HN 0.642 nan 8.190 nan 0.000 0.430 47 F N 3.491 123.349 119.950 -0.153 0.000 2.399 47 F HA 0.525 5.050 4.527 -0.003 0.000 0.334 47 F C 0.780 176.369 175.800 -0.352 0.000 1.097 47 F CA -0.263 57.644 58.000 -0.156 0.000 1.076 47 F CB 1.079 39.990 39.000 -0.148 0.000 1.162 47 F HN 0.452 nan 8.300 nan 0.000 0.495 48 H N 1.406 120.541 119.070 0.107 0.000 2.762 48 H HA 0.278 4.833 4.556 -0.003 0.000 0.310 48 H C -0.455 174.901 175.328 0.047 0.000 1.004 48 H CA -0.578 55.497 56.048 0.044 0.000 1.267 48 H CB 1.406 31.182 29.762 0.023 0.000 1.437 48 H HN 0.587 nan 8.280 nan 0.000 0.498 49 T N 0.946 115.552 114.554 0.087 0.000 2.895 49 T HA 0.701 5.049 4.350 -0.003 0.000 0.283 49 T C 0.678 175.434 174.700 0.094 0.000 1.014 49 T CA -0.900 61.252 62.100 0.087 0.000 1.037 49 T CB 2.431 71.362 68.868 0.105 0.000 1.006 49 T HN 0.577 nan 8.240 nan 0.000 0.468 50 G N -0.277 108.578 108.800 0.090 0.000 3.042 50 G HA2 0.617 4.575 3.960 -0.003 0.000 0.278 50 G HA3 0.617 4.575 3.960 -0.003 0.000 0.278 50 G C 0.918 175.890 174.900 0.119 0.000 1.371 50 G CA -0.511 44.659 45.100 0.117 0.000 1.009 50 G HN 0.978 nan 8.290 nan 0.000 0.523 51 A N -0.844 122.086 122.820 0.183 0.000 2.032 51 A HA 0.075 4.392 4.320 -0.003 0.000 0.221 51 A C 2.458 180.078 177.584 0.059 0.000 1.165 51 A CA 2.476 54.611 52.037 0.163 0.000 0.645 51 A CB -0.895 18.262 19.000 0.262 0.000 0.807 51 A HN 1.261 nan 8.150 nan 0.000 0.453 52 G N 0.778 109.610 108.800 0.053 0.000 2.448 52 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.219 52 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.219 52 G C 1.359 176.262 174.900 0.004 0.000 1.127 52 G CA 1.051 46.163 45.100 0.020 0.000 0.766 52 G HN 0.961 nan 8.290 nan 0.000 0.552 53 I N -2.063 118.496 120.570 -0.019 0.000 3.444 53 I HA 0.259 4.427 4.170 -0.003 0.000 0.287 53 I C 1.530 177.632 176.117 -0.025 0.000 1.302 53 I CA 0.740 61.991 61.300 -0.082 0.000 1.368 53 I CB 0.477 38.344 38.000 -0.222 0.000 1.048 53 I HN -0.069 nan 8.210 nan 0.000 0.487 54 S N 0.181 115.898 115.700 0.028 0.000 2.540 54 S HA 0.014 4.482 4.470 -0.003 0.000 0.222 54 S C 1.846 176.430 174.600 -0.025 0.000 1.008 54 S CA 0.616 58.849 58.200 0.056 0.000 0.939 54 S CB 0.110 63.353 63.200 0.071 0.000 0.865 54 S HN 0.717 nan 8.310 nan 0.000 0.499 55 T N 0.836 115.367 114.554 -0.037 0.000 2.833 55 T HA 0.025 4.373 4.350 -0.003 0.000 0.269 55 T C 1.817 176.482 174.700 -0.058 0.000 1.054 55 T CA 1.085 63.145 62.100 -0.066 0.000 1.135 55 T CB -0.401 68.442 68.868 -0.040 0.000 0.869 55 T HN 0.290 nan 8.240 nan 0.000 0.466 56 A N 0.716 123.514 122.820 -0.037 0.000 2.209 56 A HA 0.241 4.558 4.320 -0.003 0.000 0.212 56 A C 2.395 179.937 177.584 -0.069 0.000 1.158 56 A CA 1.037 53.042 52.037 -0.054 0.000 0.742 56 A CB -0.564 18.409 19.000 -0.045 0.000 0.790 56 A HN 0.492 nan 8.150 nan 0.000 0.472 57 S N -2.121 113.534 115.700 -0.075 0.000 2.524 57 S HA 0.385 4.853 4.470 -0.003 0.000 0.215 57 S C 1.311 175.852 174.600 -0.097 0.000 0.986 57 S CA 0.765 58.907 58.200 -0.097 0.000 0.911 57 S CB 0.339 63.464 63.200 -0.125 0.000 0.805 57 S HN 1.454 nan 8.310 nan 0.000 0.501 58 G N 1.328 110.066 108.800 -0.105 0.000 2.184 58 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.206 58 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.206 58 G C -0.039 174.750 174.900 -0.186 0.000 0.995 58 G CA -0.443 44.586 45.100 -0.118 0.000 0.651 58 G HN 0.448 nan 8.290 nan 0.000 0.511 59 I N 3.377 123.821 120.570 -0.210 0.000 2.304 59 I HA 0.340 4.508 4.170 -0.003 0.000 0.291 59 I C -1.662 174.209 176.117 -0.410 0.000 1.018 59 I CA -2.380 58.720 61.300 -0.332 0.000 1.260 59 I CB 1.585 39.497 38.000 -0.148 0.000 1.390 59 I HN -0.085 nan 8.210 nan 0.000 0.475 60 P HA 0.114 nan 4.420 nan 0.000 0.274 60 P C -1.066 175.947 177.300 -0.477 0.000 1.237 60 P CA -0.328 62.471 63.100 -0.502 0.000 0.793 60 P CB 0.796 32.145 31.700 -0.585 0.000 0.977 61 D N 0.553 120.758 120.400 -0.324 0.000 2.425 61 D HA 0.111 4.749 4.640 -0.003 0.000 0.274 61 D C 0.630 176.656 176.300 -0.457 0.000 1.242 61 D CA 0.011 53.837 54.000 -0.289 0.000 1.060 61 D CB -0.276 40.490 40.800 -0.057 0.000 1.112 61 D HN 0.247 nan 8.370 nan 0.000 0.561 62 F N -1.748 118.158 119.950 -0.073 0.000 2.453 62 F HA 0.329 4.853 4.527 -0.005 0.000 0.284 62 F C 2.202 178.021 175.800 0.032 0.000 1.065 62 F CA -0.050 57.873 58.000 -0.128 0.000 1.411 62 F CB 0.258 39.224 39.000 -0.057 0.000 1.131 62 F HN -0.001 nan 8.300 nan 0.000 0.582 63 R N 0.009 120.669 120.500 0.266 0.000 2.508 63 R HA 0.269 4.606 4.340 -0.003 0.000 0.300 63 R C 0.867 177.243 176.300 0.127 0.000 0.970 63 R CA -0.099 56.133 56.100 0.221 0.000 1.102 63 R CB 0.435 30.872 30.300 0.229 0.000 1.246 63 R HN 0.164 nan 8.270 nan 0.000 0.539 64 G N 1.709 110.560 108.800 0.084 0.000 2.651 64 G HA2 0.084 4.042 3.960 -0.003 0.000 0.260 64 G HA3 0.084 4.042 3.960 -0.003 0.000 0.260 64 G C -1.494 173.447 174.900 0.069 0.000 1.216 64 G CA -1.062 44.067 45.100 0.048 0.000 0.913 64 G HN -0.143 nan 8.290 nan 0.000 0.535 65 P HA -0.160 nan 4.420 nan 0.000 0.217 65 P C 0.640 178.110 177.300 0.283 0.000 1.151 65 P CA 1.567 64.739 63.100 0.119 0.000 0.849 65 P CB 0.027 31.751 31.700 0.040 0.000 0.787 66 H N -1.376 117.688 119.070 -0.009 0.000 2.475 66 H HA 0.323 4.877 4.556 -0.004 0.000 0.276 66 H C 1.058 176.338 175.328 -0.081 0.000 1.126 66 H CA -0.797 55.230 56.048 -0.035 0.000 1.023 66 H CB 0.360 30.095 29.762 -0.045 0.000 1.669 66 H HN 0.093 nan 8.280 nan 0.000 0.573 67 G N 0.342 109.169 108.800 0.045 0.000 2.594 67 G HA2 0.084 4.042 3.960 -0.003 0.000 0.243 67 G HA3 0.084 4.042 3.960 -0.003 0.000 0.243 67 G C 1.248 176.091 174.900 -0.094 0.000 1.229 67 G CA -0.409 44.659 45.100 -0.054 0.000 0.843 67 G HN 0.121 nan 8.290 nan 0.000 0.578 68 V N 0.526 120.274 119.914 -0.276 0.000 2.252 68 V HA -0.247 3.871 4.120 -0.003 0.000 0.249 68 V C 2.319 178.368 176.094 -0.076 0.000 1.056 68 V CA 2.187 64.282 62.300 -0.342 0.000 1.022 68 V CB -0.871 30.518 31.823 -0.723 0.000 0.641 68 V HN 0.848 nan 8.190 nan 0.000 0.445 69 W N -0.340 121.072 121.300 0.186 0.000 2.518 69 W HA -0.073 4.584 4.660 -0.005 0.000 0.273 69 W C 2.535 179.113 176.519 0.099 0.000 1.247 69 W CA 0.672 58.116 57.345 0.165 0.000 1.288 69 W CB -0.652 28.933 29.460 0.209 0.000 1.107 69 W HN 0.143 nan 8.180 nan 0.000 0.586 70 T N 0.776 115.490 114.554 0.267 0.000 2.737 70 T HA -0.186 4.162 4.350 -0.003 0.000 0.265 70 T C 1.898 176.667 174.700 0.114 0.000 1.038 70 T CA 1.159 63.359 62.100 0.166 0.000 1.144 70 T CB -0.276 68.671 68.868 0.131 0.000 0.866 70 T HN -0.085 nan 8.240 nan 0.000 0.434 71 M N 1.361 121.007 119.600 0.078 0.000 2.175 71 M HA 0.016 4.494 4.480 -0.003 0.000 0.264 71 M C 2.809 179.151 176.300 0.070 0.000 1.063 71 M CA 1.547 56.865 55.300 0.030 0.000 1.119 71 M CB -1.585 31.000 32.600 -0.024 0.000 1.377 71 M HN 0.510 nan 8.290 nan 0.000 0.415 72 E N 0.802 121.086 120.200 0.141 0.000 2.077 72 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 72 E C 1.837 178.512 176.600 0.126 0.000 0.989 72 E CA 1.722 58.226 56.400 0.174 0.000 0.800 72 E CB -0.944 28.952 29.700 0.326 0.000 0.746 72 E HN 0.723 nan 8.360 nan 0.000 0.452 73 E N -0.961 119.313 120.200 0.124 0.000 2.153 73 E HA -0.088 4.260 4.350 -0.003 0.000 0.194 73 E C 2.513 179.145 176.600 0.053 0.000 0.988 73 E CA 1.197 57.644 56.400 0.079 0.000 0.811 73 E CB -0.104 29.645 29.700 0.082 0.000 0.746 73 E HN 0.523 nan 8.360 nan 0.000 0.466 74 R N 0.475 121.005 120.500 0.049 0.000 2.310 74 R HA 0.137 4.475 4.340 -0.003 0.000 0.202 74 R C 1.528 177.840 176.300 0.021 0.000 0.933 74 R CA 0.915 57.031 56.100 0.027 0.000 1.054 74 R CB -0.741 29.567 30.300 0.013 0.000 0.985 74 R HN 0.293 nan 8.270 nan 0.000 0.489 75 G N -0.179 108.641 108.800 0.033 0.000 2.176 75 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.252 75 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.252 75 G C 0.033 174.947 174.900 0.023 0.000 1.024 75 G CA 0.578 45.696 45.100 0.030 0.000 0.755 75 G HN 0.491 nan 8.290 nan 0.000 0.507 76 L N -0.801 120.434 121.223 0.020 0.000 2.279 76 L HA 0.921 5.259 4.340 -0.003 0.000 0.262 76 L C 0.608 177.488 176.870 0.017 0.000 1.019 76 L CA -0.785 54.056 54.840 0.003 0.000 0.823 76 L CB 1.958 43.996 42.059 -0.034 0.000 1.358 76 L HN 0.298 nan 8.230 nan 0.000 0.432 77 A N 0.865 123.689 122.820 0.008 0.000 2.312 77 A HA 0.821 5.139 4.320 -0.003 0.000 0.328 77 A C -2.479 175.102 177.584 -0.005 0.000 1.158 77 A CA -1.423 50.628 52.037 0.024 0.000 0.821 77 A CB 0.265 19.288 19.000 0.037 0.000 1.170 77 A HN 0.431 nan 8.150 nan 0.000 0.490 78 P HA 0.303 nan 4.420 nan 0.000 0.271 78 P C -0.945 176.324 177.300 -0.050 0.000 1.218 78 P CA -0.284 62.765 63.100 -0.085 0.000 0.780 78 P CB 0.755 32.357 31.700 -0.164 0.000 0.901 79 K N 2.105 122.427 120.400 -0.131 0.000 2.235 79 K HA 0.457 4.775 4.320 -0.003 0.000 0.266 79 K C -1.565 174.911 176.600 -0.207 0.000 0.980 79 K CA -0.432 55.812 56.287 -0.071 0.000 0.849 79 K CB 0.078 32.551 32.500 -0.045 0.000 1.098 79 K HN 0.193 nan 8.250 nan 0.000 0.445 80 F N 2.983 122.865 119.950 -0.114 0.000 2.411 80 F HA 0.274 4.800 4.527 -0.002 0.000 0.352 80 F C 0.631 176.356 175.800 -0.125 0.000 1.123 80 F CA -0.389 57.516 58.000 -0.159 0.000 1.044 80 F CB 1.761 40.633 39.000 -0.213 0.000 1.135 80 F HN 0.613 nan 8.300 nan 0.000 0.461 81 D N 1.565 121.967 120.400 0.002 0.000 2.342 81 D HA 0.061 4.699 4.640 -0.003 0.000 0.221 81 D C 0.533 176.826 176.300 -0.013 0.000 1.101 81 D CA 0.544 54.536 54.000 -0.013 0.000 0.837 81 D CB 0.792 41.566 40.800 -0.042 0.000 0.938 81 D HN 0.490 nan 8.370 nan 0.000 0.508 82 T N -0.579 113.975 114.554 -0.002 0.000 2.733 82 T HA 0.244 4.592 4.350 -0.003 0.000 0.312 82 T C -1.031 173.623 174.700 -0.076 0.000 1.590 82 T CA -0.571 61.510 62.100 -0.031 0.000 1.005 82 T CB 1.536 70.375 68.868 -0.048 0.000 1.528 82 T HN -0.002 nan 8.240 nan 0.000 0.496 83 T N 0.486 114.990 114.554 -0.083 0.000 2.927 83 T HA 0.541 4.889 4.350 -0.003 0.000 0.281 83 T C 1.041 175.687 174.700 -0.092 0.000 0.998 83 T CA -0.566 61.458 62.100 -0.127 0.000 1.019 83 T CB 0.575 69.429 68.868 -0.023 0.000 1.061 83 T HN 0.429 nan 8.240 nan 0.000 0.518 84 F N 0.654 120.626 119.950 0.036 0.000 2.216 84 F HA 0.098 4.622 4.527 -0.004 0.000 0.300 84 F C 3.051 179.053 175.800 0.337 0.000 1.085 84 F CA 1.633 59.725 58.000 0.153 0.000 1.326 84 F CB -1.012 38.030 39.000 0.069 0.000 1.027 84 F HN 0.852 nan 8.300 nan 0.000 0.497 85 E N -0.084 120.379 120.200 0.438 0.000 2.107 85 E HA -0.137 4.211 4.350 -0.003 0.000 0.191 85 E C 2.035 178.774 176.600 0.231 0.000 0.982 85 E CA 1.228 57.872 56.400 0.406 0.000 0.809 85 E CB -1.028 28.849 29.700 0.294 0.000 0.756 85 E HN 0.412 nan 8.360 nan 0.000 0.459 86 S N -0.552 115.237 115.700 0.148 0.000 2.558 86 S HA 0.575 5.042 4.470 -0.003 0.000 0.217 86 S C 1.324 175.963 174.600 0.065 0.000 0.975 86 S CA 0.340 58.601 58.200 0.101 0.000 0.912 86 S CB -0.037 63.200 63.200 0.061 0.000 0.776 86 S HN 0.837 nan 8.310 nan 0.000 0.526 87 A N 2.712 125.556 122.820 0.041 0.000 2.488 87 A HA 0.502 4.820 4.320 -0.003 0.000 0.249 87 A C 0.525 178.010 177.584 -0.165 0.000 1.083 87 A CA -0.717 51.288 52.037 -0.052 0.000 0.768 87 A CB 0.021 18.993 19.000 -0.046 0.000 1.017 87 A HN 0.751 nan 8.150 nan 0.000 0.496 88 R N 2.437 122.776 120.500 -0.269 0.000 2.532 88 R HA 0.628 4.966 4.340 -0.003 0.000 0.295 88 R C -3.102 172.775 176.300 -0.705 0.000 0.968 88 R CA -1.867 53.870 56.100 -0.605 0.000 0.916 88 R CB 0.583 30.674 30.300 -0.347 0.000 1.124 88 R HN 0.321 nan 8.270 nan 0.000 0.463 89 P HA -0.035 nan 4.420 nan 0.000 0.265 89 P C -0.142 176.891 177.300 -0.444 0.000 1.193 89 P CA 0.093 62.662 63.100 -0.885 0.000 0.765 89 P CB 0.770 31.894 31.700 -0.961 0.000 0.823 90 T N -0.185 114.298 114.554 -0.119 0.000 2.698 90 T HA 0.052 4.400 4.350 -0.003 0.000 0.295 90 T C 1.274 175.962 174.700 -0.020 0.000 1.007 90 T CA -0.148 61.943 62.100 -0.016 0.000 0.980 90 T CB 0.183 69.091 68.868 0.067 0.000 1.036 90 T HN 0.366 nan 8.240 nan 0.000 0.526 91 Q N -0.306 119.476 119.800 -0.031 0.000 2.124 91 Q HA -0.077 4.261 4.340 -0.003 0.000 0.202 91 Q C 2.571 178.544 176.000 -0.045 0.000 0.977 91 Q CA 1.835 57.617 55.803 -0.035 0.000 0.850 91 Q CB -0.544 28.171 28.738 -0.039 0.000 0.901 91 Q HN 0.784 nan 8.270 nan 0.000 0.429 92 T N -0.269 114.247 114.554 -0.063 0.000 2.737 92 T HA -0.161 4.187 4.350 -0.003 0.000 0.265 92 T C 1.308 175.916 174.700 -0.154 0.000 1.038 92 T CA 1.589 63.613 62.100 -0.127 0.000 1.144 92 T CB -0.331 68.443 68.868 -0.156 0.000 0.866 92 T HN 0.401 nan 8.240 nan 0.000 0.434 93 H N 0.573 119.564 119.070 -0.132 0.000 2.319 93 H HA -0.014 4.541 4.556 -0.003 0.000 0.299 93 H C 2.264 177.551 175.328 -0.069 0.000 1.092 93 H CA 1.485 57.456 56.048 -0.128 0.000 1.302 93 H CB -0.134 29.489 29.762 -0.232 0.000 1.373 93 H HN 0.149 nan 8.280 nan 0.000 0.497 94 M N -0.135 119.495 119.600 0.051 0.000 2.319 94 M HA 0.040 4.518 4.480 -0.003 0.000 0.265 94 M C 2.485 178.794 176.300 0.015 0.000 1.068 94 M CA 0.970 56.295 55.300 0.043 0.000 1.118 94 M CB -0.927 31.692 32.600 0.031 0.000 1.395 94 M HN 0.369 nan 8.290 nan 0.000 0.435 95 A N 0.345 123.143 122.820 -0.037 0.000 1.898 95 A HA -0.063 4.255 4.320 -0.003 0.000 0.216 95 A C 2.289 179.810 177.584 -0.105 0.000 1.181 95 A CA 1.058 53.050 52.037 -0.075 0.000 0.620 95 A CB -0.797 18.136 19.000 -0.111 0.000 0.819 95 A HN 0.455 nan 8.150 nan 0.000 0.442 96 L N -0.547 120.590 121.223 -0.144 0.000 2.131 96 L HA -0.145 4.193 4.340 -0.003 0.000 0.210 96 L C 2.467 179.409 176.870 0.119 0.000 1.092 96 L CA 0.765 55.500 54.840 -0.175 0.000 0.759 96 L CB -0.537 41.344 42.059 -0.296 0.000 0.903 96 L HN 0.230 nan 8.230 nan 0.000 0.435 97 V N -0.412 119.605 119.914 0.172 0.000 2.261 97 V HA -0.322 3.796 4.120 -0.003 0.000 0.246 97 V C 2.495 178.613 176.094 0.040 0.000 1.047 97 V CA 1.980 64.389 62.300 0.183 0.000 1.015 97 V CB -0.411 31.507 31.823 0.159 0.000 0.642 97 V HN 0.431 nan 8.190 nan 0.000 0.446 98 Q N -0.143 119.670 119.800 0.021 0.000 2.084 98 Q HA -0.150 4.188 4.340 -0.003 0.000 0.202 98 Q C 2.046 178.042 176.000 -0.007 0.000 0.978 98 Q CA 1.819 57.622 55.803 -0.000 0.000 0.844 98 Q CB -0.453 28.284 28.738 -0.002 0.000 0.898 98 Q HN 0.614 nan 8.270 nan 0.000 0.426 99 L N 0.454 121.667 121.223 -0.016 0.000 2.042 99 L HA -0.205 4.132 4.340 -0.003 0.000 0.210 99 L C 2.620 179.502 176.870 0.019 0.000 1.076 99 L CA 1.628 56.466 54.840 -0.004 0.000 0.749 99 L CB -0.585 41.442 42.059 -0.053 0.000 0.893 99 L HN 0.377 nan 8.230 nan 0.000 0.432 100 E N 0.701 120.904 120.200 0.004 0.000 2.047 100 E HA -0.195 4.153 4.350 -0.003 0.000 0.191 100 E C 2.288 178.838 176.600 -0.084 0.000 0.987 100 E CA 1.175 57.537 56.400 -0.063 0.000 0.799 100 E CB 0.021 29.549 29.700 -0.287 0.000 0.752 100 E HN 0.383 nan 8.360 nan 0.000 0.449 101 R N 0.211 120.662 120.500 -0.082 0.000 2.105 101 R HA -0.130 4.208 4.340 -0.003 0.000 0.239 101 R C 2.330 178.616 176.300 -0.024 0.000 1.135 101 R CA 1.691 57.754 56.100 -0.061 0.000 0.967 101 R CB -0.338 29.935 30.300 -0.044 0.000 0.861 101 R HN 0.221 nan 8.270 nan 0.000 0.442 102 V N -3.161 116.752 119.914 -0.002 0.000 3.649 102 V HA 0.371 4.489 4.120 -0.003 0.000 0.275 102 V C 1.019 177.133 176.094 0.033 0.000 1.281 102 V CA 0.601 62.914 62.300 0.021 0.000 1.143 102 V CB 0.098 31.943 31.823 0.037 0.000 0.892 102 V HN 0.445 nan 8.190 nan 0.000 0.441 103 G N 0.888 109.702 108.800 0.024 0.000 2.148 103 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.254 103 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.254 103 G C 0.428 175.367 174.900 0.065 0.000 0.981 103 G CA 0.598 45.721 45.100 0.038 0.000 0.670 103 G HN 0.560 nan 8.290 nan 0.000 0.528 104 L N -0.714 120.554 121.223 0.075 0.000 2.591 104 L HA 0.478 4.816 4.340 -0.003 0.000 0.228 104 L C 1.068 178.023 176.870 0.142 0.000 1.133 104 L CA 0.263 55.163 54.840 0.099 0.000 0.880 104 L CB 0.406 42.517 42.059 0.086 0.000 1.033 104 L HN 0.351 nan 8.230 nan 0.000 0.450 105 L N -0.413 120.895 121.223 0.142 0.000 2.372 105 L HA 0.306 4.644 4.340 -0.003 0.000 0.274 105 L C 0.781 177.753 176.870 0.171 0.000 0.988 105 L CA -0.499 54.468 54.840 0.212 0.000 0.833 105 L CB 1.514 43.699 42.059 0.210 0.000 1.236 105 L HN -0.108 nan 8.230 nan 0.000 0.410 106 R N 4.556 125.167 120.500 0.185 0.000 2.066 106 R HA 0.214 4.552 4.340 -0.003 0.000 0.224 106 R C -0.667 175.807 176.300 0.291 0.000 1.122 106 R CA 1.462 57.672 56.100 0.183 0.000 0.974 106 R CB 0.059 30.445 30.300 0.144 0.000 0.871 106 R HN 0.473 nan 8.270 nan 0.000 0.435 107 F N -1.057 118.950 119.950 0.095 0.000 2.631 107 F HA 0.495 5.020 4.527 -0.004 0.000 0.308 107 F C -1.886 173.941 175.800 0.045 0.000 1.097 107 F CA -1.431 56.616 58.000 0.079 0.000 0.952 107 F CB 1.726 40.733 39.000 0.013 0.000 1.307 107 F HN -0.101 nan 8.300 nan 0.000 0.450 108 L N 4.922 125.875 121.223 -0.451 0.000 2.372 108 L HA 0.745 5.083 4.340 -0.003 0.000 0.274 108 L C -1.741 174.825 176.870 -0.506 0.000 0.988 108 L CA -0.609 53.945 54.840 -0.477 0.000 0.833 108 L CB 1.571 43.116 42.059 -0.855 0.000 1.236 108 L HN 0.334 nan 8.230 nan 0.000 0.410 109 V N 3.987 123.715 119.914 -0.309 0.000 2.370 109 V HA 0.663 4.781 4.120 -0.003 0.000 0.283 109 V C 0.087 176.082 176.094 -0.164 0.000 1.023 109 V CA -0.307 61.894 62.300 -0.165 0.000 0.857 109 V CB 1.241 33.014 31.823 -0.085 0.000 0.985 109 V HN 0.840 nan 8.190 nan 0.000 0.443 110 S N 2.893 118.506 115.700 -0.145 0.000 2.526 110 S HA 0.442 4.910 4.470 -0.003 0.000 0.293 110 S C 0.332 174.867 174.600 -0.108 0.000 1.092 110 S CA -0.551 57.601 58.200 -0.081 0.000 0.980 110 S CB 2.119 65.307 63.200 -0.021 0.000 1.048 110 S HN 0.787 nan 8.310 nan 0.000 0.483 111 Q N 1.531 121.272 119.800 -0.098 0.000 2.384 111 Q HA 0.201 4.539 4.340 -0.003 0.000 0.207 111 Q C -0.341 175.680 176.000 0.035 0.000 0.904 111 Q CA -0.009 55.640 55.803 -0.257 0.000 0.933 111 Q CB 0.182 28.860 28.738 -0.101 0.000 1.077 111 Q HN 0.518 nan 8.270 nan 0.000 0.522 112 N N 0.902 119.667 118.700 0.107 0.000 2.513 112 N HA -0.022 4.716 4.740 -0.003 0.000 0.268 112 N C 0.734 176.336 175.510 0.154 0.000 1.180 112 N CA 0.111 53.266 53.050 0.176 0.000 0.948 112 N CB 1.641 40.226 38.487 0.163 0.000 1.083 112 N HN 0.005 nan 8.380 nan 0.000 0.455 113 V N -1.098 118.916 119.914 0.167 0.000 3.644 113 V HA 0.030 4.148 4.120 -0.003 0.000 0.267 113 V C 1.150 177.281 176.094 0.062 0.000 1.277 113 V CA 0.447 62.803 62.300 0.093 0.000 1.096 113 V CB -0.356 31.494 31.823 0.045 0.000 0.828 113 V HN 0.515 nan 8.190 nan 0.000 0.446 114 D N 2.188 122.682 120.400 0.157 0.000 2.311 114 D HA 0.010 4.648 4.640 -0.003 0.000 0.212 114 D C 1.790 178.287 176.300 0.328 0.000 0.972 114 D CA 1.221 55.394 54.000 0.288 0.000 0.887 114 D CB -0.769 40.251 40.800 0.366 0.000 0.915 114 D HN 0.967 nan 8.370 nan 0.000 0.497 115 G N -0.248 108.679 108.800 0.212 0.000 2.179 115 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.257 115 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.257 115 G C 0.816 175.680 174.900 -0.060 0.000 1.010 115 G CA 0.609 45.796 45.100 0.146 0.000 0.736 115 G HN 0.448 nan 8.290 nan 0.000 0.513 116 L N -0.922 120.229 121.223 -0.120 0.000 2.179 116 L HA 0.084 4.422 4.340 -0.003 0.000 0.208 116 L C 2.663 179.361 176.870 -0.287 0.000 1.096 116 L CA 0.886 55.505 54.840 -0.367 0.000 0.779 116 L CB -0.372 41.237 42.059 -0.749 0.000 0.922 116 L HN 0.273 nan 8.230 nan 0.000 0.443 117 H N -0.191 118.867 119.070 -0.020 0.000 2.321 117 H HA -0.139 4.415 4.556 -0.004 0.000 0.300 117 H C 2.380 177.731 175.328 0.039 0.000 1.087 117 H CA 2.111 58.163 56.048 0.006 0.000 1.319 117 H CB -0.385 29.309 29.762 -0.113 0.000 1.379 117 H HN 0.321 nan 8.280 nan 0.000 0.501 118 V N 0.056 120.053 119.914 0.138 0.000 2.295 118 V HA -0.202 3.916 4.120 -0.003 0.000 0.246 118 V C 2.345 178.482 176.094 0.071 0.000 1.049 118 V CA 1.776 64.136 62.300 0.101 0.000 1.024 118 V CB -0.552 31.305 31.823 0.058 0.000 0.648 118 V HN 0.122 nan 8.190 nan 0.000 0.447 119 R N 1.742 122.242 120.500 0.001 0.000 2.152 119 R HA -0.071 4.267 4.340 -0.003 0.000 0.232 119 R C 2.638 179.111 176.300 0.288 0.000 1.117 119 R CA 1.545 57.680 56.100 0.058 0.000 0.981 119 R CB -0.538 29.721 30.300 -0.068 0.000 0.870 119 R HN 0.827 nan 8.270 nan 0.000 0.451 120 S N -0.914 114.877 115.700 0.152 0.000 2.515 120 S HA 0.022 4.489 4.470 -0.003 0.000 0.231 120 S C 1.443 176.223 174.600 0.300 0.000 0.987 120 S CA 0.709 59.034 58.200 0.209 0.000 0.936 120 S CB 0.337 63.558 63.200 0.035 0.000 0.766 120 S HN 0.505 nan 8.310 nan 0.000 0.528 121 G N 0.150 109.084 108.800 0.222 0.000 2.144 121 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.218 121 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.218 121 G C -0.178 174.793 174.900 0.119 0.000 0.988 121 G CA -0.159 45.026 45.100 0.142 0.000 0.659 121 G HN 0.560 nan 8.290 nan 0.000 0.522 122 F N 3.573 123.545 119.950 0.036 0.000 2.538 122 F HA 0.482 5.007 4.527 -0.003 0.000 0.371 122 F C -1.197 174.583 175.800 -0.032 0.000 1.087 122 F CA -1.669 56.327 58.000 -0.006 0.000 1.250 122 F CB 0.769 39.764 39.000 -0.009 0.000 1.110 122 F HN 0.007 nan 8.300 nan 0.000 0.570 123 P HA 0.044 nan 4.420 nan 0.000 0.267 123 P C -0.144 177.139 177.300 -0.030 0.000 1.209 123 P CA 0.130 63.105 63.100 -0.209 0.000 0.763 123 P CB 0.667 32.181 31.700 -0.309 0.000 0.816 124 R N 2.392 122.905 120.500 0.022 0.000 2.152 124 R HA -0.118 4.220 4.340 -0.003 0.000 0.232 124 R C 1.454 177.772 176.300 0.030 0.000 1.117 124 R CA 1.596 57.723 56.100 0.046 0.000 0.981 124 R CB -0.310 30.011 30.300 0.035 0.000 0.870 124 R HN 0.595 nan 8.270 nan 0.000 0.451 125 D N -0.083 120.328 120.400 0.018 0.000 2.347 125 D HA -0.077 4.561 4.640 -0.003 0.000 0.215 125 D C 0.864 177.230 176.300 0.110 0.000 0.976 125 D CA 0.606 54.642 54.000 0.060 0.000 0.884 125 D CB 0.114 40.938 40.800 0.040 0.000 0.915 125 D HN -0.115 nan 8.370 nan 0.000 0.526 126 K N -0.441 119.953 120.400 -0.010 0.000 2.455 126 K HA 0.333 4.651 4.320 -0.003 0.000 0.206 126 K C -0.215 175.987 176.600 -0.663 0.000 1.027 126 K CA -0.508 55.697 56.287 -0.137 0.000 1.113 126 K CB -0.020 32.440 32.500 -0.068 0.000 0.850 126 K HN 0.266 nan 8.250 nan 0.000 0.503 127 L N 0.067 120.994 121.223 -0.493 0.000 2.408 127 L HA 0.799 5.137 4.340 -0.003 0.000 0.268 127 L C -1.247 175.450 176.870 -0.288 0.000 0.986 127 L CA -0.761 53.778 54.840 -0.502 0.000 0.820 127 L CB 1.904 43.875 42.059 -0.146 0.000 1.303 127 L HN 0.046 nan 8.230 nan 0.000 0.411 128 A N 4.002 126.689 122.820 -0.221 0.000 2.285 128 A HA 0.623 4.941 4.320 -0.003 0.000 0.310 128 A C -0.647 176.919 177.584 -0.030 0.000 1.266 128 A CA -0.478 51.584 52.037 0.041 0.000 0.832 128 A CB 0.361 19.515 19.000 0.256 0.000 1.163 128 A HN 0.733 nan 8.150 nan 0.000 0.499 129 E N 3.796 123.992 120.200 -0.007 0.000 2.136 129 E HA 0.202 4.550 4.350 -0.003 0.000 0.246 129 E C 0.391 176.985 176.600 -0.010 0.000 1.017 129 E CA -0.269 56.125 56.400 -0.010 0.000 0.883 129 E CB 0.609 30.325 29.700 0.026 0.000 1.199 129 E HN 0.739 nan 8.360 nan 0.000 0.447 130 L N 0.603 121.780 121.223 -0.077 0.000 2.079 130 L HA -0.196 4.141 4.340 -0.003 0.000 0.210 130 L C 1.507 178.386 176.870 0.015 0.000 1.081 130 L CA 1.452 56.240 54.840 -0.087 0.000 0.752 130 L CB -0.406 41.519 42.059 -0.223 0.000 0.896 130 L HN 0.575 nan 8.230 nan 0.000 0.433 131 H N -1.165 117.906 119.070 0.001 0.000 2.652 131 H HA 0.346 4.900 4.556 -0.004 0.000 0.274 131 H C 1.039 176.353 175.328 -0.025 0.000 1.021 131 H CA -0.066 55.961 56.048 -0.034 0.000 1.187 131 H CB 0.584 30.305 29.762 -0.068 0.000 1.505 131 H HN 0.381 nan 8.280 nan 0.000 0.530 132 G N 1.252 110.109 108.800 0.094 0.000 2.610 132 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.304 132 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.304 132 G C -1.325 173.612 174.900 0.063 0.000 1.309 132 G CA -0.594 44.543 45.100 0.062 0.000 0.906 132 G HN 0.353 nan 8.290 nan 0.000 0.521 133 N N 0.106 118.840 118.700 0.056 0.000 2.454 133 N HA 0.357 5.095 4.740 -0.003 0.000 0.291 133 N C 1.417 176.952 175.510 0.041 0.000 1.079 133 N CA -0.232 52.867 53.050 0.081 0.000 0.893 133 N CB 1.354 39.913 38.487 0.119 0.000 1.512 133 N HN 0.904 nan 8.380 nan 0.000 0.497 134 M N 1.256 120.831 119.600 -0.042 0.000 2.630 134 M HA 0.130 4.608 4.480 -0.003 0.000 0.254 134 M C -0.247 175.895 176.300 -0.262 0.000 1.092 134 M CA 1.059 56.225 55.300 -0.222 0.000 1.087 134 M CB -0.423 31.894 32.600 -0.471 0.000 1.453 134 M HN 0.251 nan 8.290 nan 0.000 0.509 135 F N 0.798 120.721 119.950 -0.045 0.000 2.746 135 F HA 0.277 4.802 4.527 -0.004 0.000 0.297 135 F C 0.593 176.407 175.800 0.024 0.000 1.113 135 F CA -0.203 57.795 58.000 -0.003 0.000 1.367 135 F CB 0.493 39.505 39.000 0.019 0.000 1.111 135 F HN -0.156 nan 8.300 nan 0.000 0.590 136 V N 2.226 122.247 119.914 0.178 0.000 2.370 136 V HA 0.219 4.337 4.120 -0.003 0.000 0.279 136 V C -0.196 175.958 176.094 0.101 0.000 1.029 136 V CA -0.856 61.528 62.300 0.140 0.000 0.870 136 V CB 1.016 32.911 31.823 0.120 0.000 0.984 136 V HN 0.183 nan 8.190 nan 0.000 0.451 137 E N 3.676 123.952 120.200 0.126 0.000 2.195 137 E HA 0.705 5.053 4.350 -0.003 0.000 0.271 137 E C -0.856 175.843 176.600 0.166 0.000 0.923 137 E CA -0.850 55.611 56.400 0.102 0.000 0.790 137 E CB 2.698 32.429 29.700 0.052 0.000 1.155 137 E HN 0.637 nan 8.360 nan 0.000 0.402 138 E N 1.893 122.165 120.200 0.120 0.000 2.212 138 E HA 0.265 4.613 4.350 -0.003 0.000 0.268 138 E C -1.262 175.407 176.600 0.116 0.000 0.902 138 E CA -1.014 55.466 56.400 0.134 0.000 0.779 138 E CB 1.849 31.599 29.700 0.084 0.000 1.172 138 E HN 0.691 nan 8.360 nan 0.000 0.409 139 C N 3.786 123.174 119.300 0.148 0.000 2.585 139 C HA 0.472 4.930 4.460 -0.003 0.000 0.406 139 C C 1.597 176.628 174.990 0.068 0.000 1.312 139 C CA 0.153 59.236 59.018 0.108 0.000 1.924 139 C CB -0.554 27.276 27.740 0.150 0.000 2.578 139 C HN 0.868 nan 8.230 nan 0.000 0.580 140 A N 4.120 126.967 122.820 0.045 0.000 2.066 140 A HA 0.123 4.441 4.320 -0.003 0.000 0.218 140 A C 2.090 179.693 177.584 0.032 0.000 1.157 140 A CA 2.030 54.087 52.037 0.034 0.000 0.670 140 A CB -0.426 18.588 19.000 0.023 0.000 0.804 140 A HN 1.118 nan 8.150 nan 0.000 0.453 141 K N -0.837 119.584 120.400 0.036 0.000 2.121 141 K HA 0.016 4.334 4.320 -0.003 0.000 0.203 141 K C 1.996 178.617 176.600 0.035 0.000 1.041 141 K CA 1.359 57.665 56.287 0.032 0.000 0.969 141 K CB -1.490 31.028 32.500 0.029 0.000 0.799 141 K HN 1.079 nan 8.250 nan 0.000 0.456 142 C N -2.101 117.226 119.300 0.045 0.000 2.906 142 C HA 0.658 5.116 4.460 -0.003 0.000 0.274 142 C C 1.698 176.712 174.990 0.040 0.000 1.257 142 C CA 0.783 59.825 59.018 0.041 0.000 1.695 142 C CB -0.100 27.667 27.740 0.044 0.000 1.958 142 C HN 1.041 nan 8.230 nan 0.000 0.619 143 K N -0.384 120.045 120.400 0.049 0.000 3.407 143 K HA -0.207 4.111 4.320 -0.003 0.000 0.312 143 K C 0.082 176.708 176.600 0.043 0.000 1.302 143 K CA 1.720 58.035 56.287 0.047 0.000 0.931 143 K CB -3.312 29.207 32.500 0.033 0.000 1.257 143 K HN 0.796 nan 8.250 nan 0.000 0.454 144 T N 2.008 116.591 114.554 0.048 0.000 2.834 144 T HA 0.337 4.685 4.350 -0.003 0.000 0.298 144 T C 0.429 175.124 174.700 -0.008 0.000 0.966 144 T CA -0.109 61.981 62.100 -0.018 0.000 1.141 144 T CB 0.763 69.602 68.868 -0.048 0.000 0.905 144 T HN 0.559 nan 8.240 nan 0.000 0.535 145 Q N 1.874 121.620 119.800 -0.090 0.000 2.235 145 Q HA 0.374 4.712 4.340 -0.003 0.000 0.250 145 Q C -1.203 174.686 176.000 -0.184 0.000 0.909 145 Q CA -0.536 55.255 55.803 -0.020 0.000 0.910 145 Q CB 1.209 29.953 28.738 0.010 0.000 1.223 145 Q HN 0.635 nan 8.270 nan 0.000 0.432 146 Y N 0.330 120.651 120.300 0.035 0.000 2.326 146 Y HA 0.274 4.822 4.550 -0.004 0.000 0.331 146 Y C -0.426 175.507 175.900 0.054 0.000 0.962 146 Y CA -0.872 57.251 58.100 0.038 0.000 1.167 146 Y CB 1.379 39.859 38.460 0.032 0.000 1.148 146 Y HN 0.290 nan 8.280 nan 0.000 0.463 147 V N 5.684 125.687 119.914 0.149 0.000 2.372 147 V HA 0.357 4.475 4.120 -0.003 0.000 0.261 147 V C 0.217 176.405 176.094 0.157 0.000 1.055 147 V CA -0.829 61.553 62.300 0.137 0.000 0.930 147 V CB -0.157 31.711 31.823 0.076 0.000 1.031 147 V HN 0.610 nan 8.190 nan 0.000 0.479 148 R N 3.101 123.725 120.500 0.206 0.000 2.500 148 R HA 0.255 4.593 4.340 -0.003 0.000 0.277 148 R C 0.884 177.343 176.300 0.264 0.000 1.026 148 R CA -0.567 55.656 56.100 0.204 0.000 1.058 148 R CB 1.021 31.425 30.300 0.173 0.000 1.078 148 R HN 0.797 nan 8.270 nan 0.000 0.509 149 D N -0.851 119.670 120.400 0.201 0.000 2.317 149 D HA -0.082 4.556 4.640 -0.003 0.000 0.211 149 D C 0.294 176.805 176.300 0.350 0.000 0.966 149 D CA 0.519 54.636 54.000 0.194 0.000 0.876 149 D CB 0.088 40.952 40.800 0.107 0.000 0.927 149 D HN 0.509 nan 8.370 nan 0.000 0.519 150 T N -1.854 112.897 114.554 0.328 0.000 2.924 150 T HA 0.550 4.898 4.350 -0.003 0.000 0.291 150 T C 0.288 174.972 174.700 -0.026 0.000 1.045 150 T CA -0.770 61.456 62.100 0.211 0.000 1.015 150 T CB 2.129 71.049 68.868 0.087 0.000 1.103 150 T HN 0.118 nan 8.240 nan 0.000 0.496 151 V N 0.420 120.107 119.914 -0.379 0.000 2.655 151 V HA 0.424 4.542 4.120 -0.003 0.000 0.300 151 V C 0.440 176.364 176.094 -0.284 0.000 1.044 151 V CA -0.844 61.079 62.300 -0.629 0.000 1.095 151 V CB 0.125 31.565 31.823 -0.639 0.000 0.952 151 V HN 0.774 nan 8.190 nan 0.000 0.485 152 V N 5.503 125.270 119.914 -0.245 0.000 2.479 152 V HA 0.265 4.383 4.120 -0.003 0.000 0.281 152 V C 1.790 177.803 176.094 -0.135 0.000 1.031 152 V CA 1.018 63.239 62.300 -0.131 0.000 1.038 152 V CB 0.566 32.337 31.823 -0.086 0.000 0.981 152 V HN 1.207 nan 8.190 nan 0.000 0.478 153 G N 4.213 112.956 108.800 -0.094 0.000 2.498 153 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.219 153 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.219 153 G C 0.727 175.587 174.900 -0.067 0.000 1.119 153 G CA 0.961 46.014 45.100 -0.079 0.000 0.766 153 G HN 0.748 nan 8.290 nan 0.000 0.552 154 T N -2.547 111.970 114.554 -0.062 0.000 2.945 154 T HA 0.758 5.106 4.350 -0.003 0.000 0.286 154 T C -0.487 174.181 174.700 -0.052 0.000 1.025 154 T CA -0.876 61.197 62.100 -0.045 0.000 1.039 154 T CB 2.370 71.219 68.868 -0.031 0.000 1.068 154 T HN -0.055 nan 8.240 nan 0.000 0.497 155 M N 0.909 120.488 119.600 -0.035 0.000 2.433 155 M HA 0.568 5.046 4.480 -0.003 0.000 0.290 155 M C 0.466 176.758 176.300 -0.014 0.000 1.173 155 M CA -0.418 54.862 55.300 -0.033 0.000 0.905 155 M CB 2.523 35.105 32.600 -0.030 0.000 1.692 155 M HN 1.245 nan 8.290 nan 0.000 0.462 156 G N 2.146 110.936 108.800 -0.016 0.000 2.167 156 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.194 156 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.194 156 G C 0.064 174.964 174.900 -0.001 0.000 1.027 156 G CA -0.192 44.905 45.100 -0.005 0.000 0.717 156 G HN 0.911 nan 8.290 nan 0.000 0.501 157 L N -3.355 117.866 121.223 -0.004 0.000 3.717 157 L HA -0.183 4.155 4.340 -0.003 0.000 0.414 157 L C 1.197 178.069 176.870 0.003 0.000 1.228 157 L CA 1.434 56.276 54.840 0.003 0.000 0.918 157 L CB -2.383 39.681 42.059 0.009 0.000 1.865 157 L HN 1.147 nan 8.230 nan 0.000 0.922 158 K N 0.383 120.782 120.400 -0.002 0.000 2.087 158 K HA 0.872 5.190 4.320 -0.003 0.000 0.255 158 K C 0.683 177.279 176.600 -0.007 0.000 0.988 158 K CA 0.092 56.377 56.287 -0.002 0.000 0.915 158 K CB 1.038 33.536 32.500 -0.003 0.000 1.043 158 K HN 0.535 nan 8.250 nan 0.000 0.457 159 A N 1.244 124.060 122.820 -0.007 0.000 2.520 159 A HA 0.341 4.658 4.320 -0.003 0.000 0.245 159 A C 1.442 179.015 177.584 -0.018 0.000 1.072 159 A CA 0.662 52.692 52.037 -0.012 0.000 0.761 159 A CB -0.544 18.451 19.000 -0.010 0.000 1.004 159 A HN 1.271 nan 8.150 nan 0.000 0.499 160 T N -0.196 114.343 114.554 -0.026 0.000 3.035 160 T HA 0.403 4.751 4.350 -0.003 0.000 0.259 160 T C 1.418 176.097 174.700 -0.034 0.000 1.078 160 T CA 1.243 63.323 62.100 -0.033 0.000 1.132 160 T CB 0.093 68.937 68.868 -0.040 0.000 0.900 160 T HN 2.259 nan 8.240 nan 0.000 0.480 161 G N 1.274 110.052 108.800 -0.035 0.000 2.391 161 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.204 161 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.204 161 G C 0.254 175.127 174.900 -0.045 0.000 1.012 161 G CA -0.365 44.714 45.100 -0.034 0.000 0.651 161 G HN 0.647 nan 8.290 nan 0.000 0.494 162 R N 0.618 121.080 120.500 -0.063 0.000 2.582 162 R HA 0.708 5.046 4.340 -0.003 0.000 0.271 162 R C 0.582 176.820 176.300 -0.103 0.000 1.078 162 R CA 0.541 56.587 56.100 -0.090 0.000 1.127 162 R CB 0.704 30.931 30.300 -0.122 0.000 1.038 162 R HN 0.791 nan 8.270 nan 0.000 0.500 163 L N 1.022 122.179 121.223 -0.110 0.000 2.313 163 L HA 0.413 4.750 4.340 -0.003 0.000 0.268 163 L C 0.216 176.999 176.870 -0.145 0.000 1.010 163 L CA -1.065 53.717 54.840 -0.096 0.000 0.814 163 L CB 1.350 43.377 42.059 -0.053 0.000 1.304 163 L HN 0.944 nan 8.230 nan 0.000 0.441 164 C N 0.628 119.876 119.300 -0.086 0.000 2.676 164 C HA 0.461 4.919 4.460 -0.003 0.000 0.416 164 C C 2.041 177.040 174.990 0.015 0.000 1.299 164 C CA 0.779 59.779 59.018 -0.031 0.000 2.048 164 C CB 0.358 28.146 27.740 0.081 0.000 2.713 164 C HN 1.135 nan 8.230 nan 0.000 0.624 165 T N 1.487 116.108 114.554 0.111 0.000 3.044 165 T HA 0.306 4.654 4.350 -0.003 0.000 0.260 165 T C 0.557 175.332 174.700 0.125 0.000 1.019 165 T CA 0.621 62.785 62.100 0.107 0.000 0.921 165 T CB -0.820 68.117 68.868 0.115 0.000 1.053 165 T HN 0.930 nan 8.240 nan 0.000 0.533 175 C N 0.660 119.980 119.300 0.033 0.000 2.508 175 C HA 0.388 4.846 4.460 -0.003 0.000 0.280 175 C C 2.459 177.465 174.990 0.027 0.000 1.262 175 C CA 3.163 62.202 59.018 0.034 0.000 1.706 175 C CB -1.001 26.769 27.740 0.051 0.000 2.078 175 C HN 2.651 nan 8.230 nan 0.000 0.480 176 R N -0.682 119.833 120.500 0.026 0.000 3.863 176 R HA -0.095 4.243 4.340 -0.003 0.000 0.313 176 R C 0.534 176.837 176.300 0.005 0.000 1.202 176 R CA 1.962 58.068 56.100 0.010 0.000 0.852 176 R CB -3.047 27.256 30.300 0.005 0.000 1.292 176 R HN 1.541 nan 8.270 nan 0.000 0.519 177 G N -0.649 108.161 108.800 0.016 0.000 2.544 177 G HA2 0.395 4.353 3.960 -0.003 0.000 0.242 177 G HA3 0.395 4.353 3.960 -0.003 0.000 0.242 177 G C 0.041 174.942 174.900 0.001 0.000 1.247 177 G CA 0.184 45.293 45.100 0.016 0.000 0.840 177 G HN 0.805 nan 8.290 nan 0.000 0.578 178 E N 0.493 120.694 120.200 0.000 0.000 2.351 178 E HA 0.110 4.458 4.350 -0.003 0.000 0.266 178 E C 0.005 176.600 176.600 -0.008 0.000 1.031 178 E CA -0.228 56.166 56.400 -0.010 0.000 0.911 178 E CB 0.253 29.951 29.700 -0.004 0.000 0.986 178 E HN 0.257 nan 8.360 nan 0.000 0.446 179 L N 5.680 126.882 121.223 -0.033 0.000 2.281 179 L HA 0.386 4.724 4.340 -0.003 0.000 0.285 179 L C 0.495 177.355 176.870 -0.016 0.000 1.074 179 L CA -0.178 54.643 54.840 -0.032 0.000 0.817 179 L CB 0.829 42.825 42.059 -0.106 0.000 1.168 179 L HN 0.482 nan 8.230 nan 0.000 0.434 180 R N 0.938 121.442 120.500 0.007 0.000 2.778 180 R HA 0.312 4.650 4.340 -0.003 0.000 0.277 180 R C -0.760 175.547 176.300 0.013 0.000 0.977 180 R CA -0.933 55.171 56.100 0.006 0.000 0.950 180 R CB 1.904 32.211 30.300 0.012 0.000 1.165 180 R HN 0.706 nan 8.270 nan 0.000 0.474 181 D N -0.832 119.568 120.400 0.000 0.000 2.363 181 D HA -0.032 4.606 4.640 -0.003 0.000 0.240 181 D C 0.670 176.976 176.300 0.010 0.000 1.236 181 D CA -0.280 53.719 54.000 -0.003 0.000 0.927 181 D CB 0.720 41.504 40.800 -0.026 0.000 1.150 181 D HN 0.575 nan 8.370 nan 0.000 0.458 182 T N -2.439 112.121 114.554 0.011 0.000 3.054 182 T HA 0.181 4.529 4.350 -0.003 0.000 0.255 182 T C 0.796 175.502 174.700 0.011 0.000 1.035 182 T CA -0.535 61.578 62.100 0.022 0.000 0.941 182 T CB -0.041 68.851 68.868 0.040 0.000 1.026 182 T HN 0.280 nan 8.240 nan 0.000 0.533 183 I N 3.233 123.795 120.570 -0.012 0.000 2.587 183 I HA 0.222 4.390 4.170 -0.003 0.000 0.284 183 I C 0.382 176.479 176.117 -0.033 0.000 1.134 183 I CA -1.076 60.207 61.300 -0.029 0.000 1.410 183 I CB -0.227 37.740 38.000 -0.055 0.000 1.392 183 I HN 0.301 nan 8.210 nan 0.000 0.545 184 L N 5.868 127.063 121.223 -0.048 0.000 2.292 184 L HA 0.312 4.649 4.340 -0.003 0.000 0.284 184 L C 0.806 177.591 176.870 -0.142 0.000 1.065 184 L CA -0.357 54.442 54.840 -0.069 0.000 0.806 184 L CB 0.995 43.020 42.059 -0.057 0.000 1.175 184 L HN 0.557 nan 8.230 nan 0.000 0.431 185 D N 1.493 121.837 120.400 -0.094 0.000 2.433 185 D HA -0.001 4.636 4.640 -0.003 0.000 0.255 185 D C 0.549 176.776 176.300 -0.122 0.000 1.226 185 D CA -0.177 53.764 54.000 -0.097 0.000 1.015 185 D CB 0.996 41.806 40.800 0.017 0.000 1.091 185 D HN 0.409 nan 8.370 nan 0.000 0.527 186 W N 0.147 121.429 121.300 -0.030 0.000 2.342 186 W HA -0.145 4.513 4.660 -0.004 0.000 0.297 186 W C 2.381 178.873 176.519 -0.046 0.000 1.213 186 W CA 0.871 58.182 57.345 -0.057 0.000 1.251 186 W CB 0.006 29.423 29.460 -0.071 0.000 1.136 186 W HN 0.540 nan 8.180 nan 0.000 0.526 187 E N -0.463 119.845 120.200 0.181 0.000 2.299 187 E HA -0.059 4.289 4.350 -0.003 0.000 0.193 187 E C 0.025 176.662 176.600 0.060 0.000 0.998 187 E CA 0.686 57.148 56.400 0.103 0.000 0.851 187 E CB -0.620 29.128 29.700 0.080 0.000 0.795 187 E HN 0.122 nan 8.360 nan 0.000 0.492 188 D N 1.916 122.340 120.400 0.039 0.000 2.399 188 D HA 0.073 4.711 4.640 -0.003 0.000 0.241 188 D C -0.430 175.884 176.300 0.023 0.000 1.133 188 D CA 0.202 54.215 54.000 0.022 0.000 0.890 188 D CB 1.483 42.287 40.800 0.006 0.000 1.201 188 D HN -0.039 nan 8.370 nan 0.000 0.432 189 S N 0.035 115.752 115.700 0.028 0.000 2.586 189 S HA 0.469 4.937 4.470 -0.003 0.000 0.274 189 S C 0.291 174.914 174.600 0.039 0.000 1.281 189 S CA -0.895 57.325 58.200 0.034 0.000 1.035 189 S CB 0.616 63.835 63.200 0.031 0.000 0.962 189 S HN 0.403 nan 8.310 nan 0.000 0.512 190 L N 5.164 126.419 121.223 0.052 0.000 2.485 190 L HA 0.513 4.851 4.340 -0.003 0.000 0.275 190 L C -1.774 175.127 176.870 0.052 0.000 1.207 190 L CA -1.387 53.492 54.840 0.066 0.000 0.855 190 L CB -1.186 40.921 42.059 0.080 0.000 1.114 190 L HN 0.682 nan 8.230 nan 0.000 0.485 191 P HA 0.119 nan 4.420 nan 0.000 0.264 191 P C -0.286 177.038 177.300 0.041 0.000 1.193 191 P CA -0.109 63.017 63.100 0.044 0.000 0.763 191 P CB 0.734 32.462 31.700 0.047 0.000 0.810 192 D N 2.613 123.034 120.400 0.034 0.000 2.092 192 D HA -0.180 4.458 4.640 -0.003 0.000 0.193 192 D C 1.904 178.221 176.300 0.028 0.000 0.994 192 D CA 1.457 55.473 54.000 0.028 0.000 0.828 192 D CB -0.297 40.517 40.800 0.023 0.000 0.963 192 D HN 0.476 nan 8.370 nan 0.000 0.450 193 R N 0.561 121.081 120.500 0.032 0.000 2.070 193 R HA -0.156 4.182 4.340 -0.003 0.000 0.233 193 R C 1.551 177.881 176.300 0.050 0.000 1.137 193 R CA 1.926 58.047 56.100 0.036 0.000 0.945 193 R CB -0.153 30.171 30.300 0.039 0.000 0.845 193 R HN 0.108 nan 8.270 nan 0.000 0.430 194 D N 0.376 120.814 120.400 0.063 0.000 2.097 194 D HA -0.193 4.445 4.640 -0.003 0.000 0.195 194 D C 1.768 178.115 176.300 0.079 0.000 0.989 194 D CA 1.166 55.219 54.000 0.089 0.000 0.827 194 D CB -0.097 40.747 40.800 0.073 0.000 0.966 194 D HN 0.120 nan 8.370 nan 0.000 0.456 195 L N 0.580 121.834 121.223 0.052 0.000 2.056 195 L HA -0.018 4.319 4.340 -0.003 0.000 0.207 195 L C 2.035 178.915 176.870 0.018 0.000 1.078 195 L CA 1.527 56.391 54.840 0.041 0.000 0.749 195 L CB -0.741 41.341 42.059 0.038 0.000 0.901 195 L HN 0.029 nan 8.230 nan 0.000 0.433 196 A N -0.675 122.149 122.820 0.007 0.000 1.902 196 A HA -0.160 4.158 4.320 -0.003 0.000 0.217 196 A C 2.249 179.797 177.584 -0.059 0.000 1.181 196 A CA 1.966 53.992 52.037 -0.018 0.000 0.623 196 A CB -0.847 18.146 19.000 -0.012 0.000 0.818 196 A HN 0.483 nan 8.150 nan 0.000 0.443 197 L N -0.933 120.253 121.223 -0.062 0.000 2.093 197 L HA -0.132 4.206 4.340 -0.003 0.000 0.208 197 L C 3.065 179.725 176.870 -0.351 0.000 1.085 197 L CA 0.931 55.657 54.840 -0.190 0.000 0.755 197 L CB -0.462 41.554 42.059 -0.072 0.000 0.904 197 L HN 0.425 nan 8.230 nan 0.000 0.435 198 A N -0.171 122.590 122.820 -0.099 0.000 1.898 198 A HA -0.273 4.045 4.320 -0.003 0.000 0.216 198 A C 1.957 179.511 177.584 -0.050 0.000 1.181 198 A CA 2.094 54.127 52.037 -0.008 0.000 0.620 198 A CB -0.594 18.478 19.000 0.120 0.000 0.819 198 A HN 0.419 nan 8.150 nan 0.000 0.442 199 D N -0.824 119.550 120.400 -0.044 0.000 2.117 199 D HA -0.042 4.595 4.640 -0.003 0.000 0.198 199 D C 2.221 178.478 176.300 -0.072 0.000 0.982 199 D CA 2.009 55.988 54.000 -0.035 0.000 0.828 199 D CB -0.092 40.694 40.800 -0.024 0.000 0.967 199 D HN 0.453 nan 8.370 nan 0.000 0.464 200 E N 0.416 120.545 120.200 -0.119 0.000 2.038 200 E HA -0.105 4.243 4.350 -0.003 0.000 0.195 200 E C 2.163 178.667 176.600 -0.160 0.000 1.000 200 E CA 1.810 58.130 56.400 -0.133 0.000 0.803 200 E CB -1.313 28.294 29.700 -0.155 0.000 0.750 200 E HN 0.425 nan 8.360 nan 0.000 0.448 201 A N 0.680 123.335 122.820 -0.275 0.000 1.902 201 A HA -0.080 4.238 4.320 -0.003 0.000 0.217 201 A C 2.725 180.258 177.584 -0.086 0.000 1.181 201 A CA 2.276 54.157 52.037 -0.261 0.000 0.623 201 A CB -0.515 18.150 19.000 -0.558 0.000 0.818 201 A HN 0.432 nan 8.150 nan 0.000 0.443 202 S N -0.570 115.111 115.700 -0.033 0.000 2.368 202 S HA -0.137 4.331 4.470 -0.003 0.000 0.224 202 S C 2.069 176.675 174.600 0.011 0.000 1.029 202 S CA 1.382 59.617 58.200 0.058 0.000 0.988 202 S CB -0.290 62.986 63.200 0.126 0.000 0.838 202 S HN 0.594 nan 8.310 nan 0.000 0.462 203 R N 1.524 122.011 120.500 -0.022 0.000 2.081 203 R HA 0.081 4.419 4.340 -0.003 0.000 0.235 203 R C 1.505 177.788 176.300 -0.028 0.000 1.131 203 R CA 1.236 57.318 56.100 -0.031 0.000 0.960 203 R CB -0.185 30.091 30.300 -0.039 0.000 0.856 203 R HN 0.335 nan 8.270 nan 0.000 0.436 204 N N 0.175 118.855 118.700 -0.033 0.000 2.398 204 N HA 0.054 4.792 4.740 -0.003 0.000 0.188 204 N C -0.280 175.222 175.510 -0.012 0.000 1.122 204 N CA 0.201 53.235 53.050 -0.026 0.000 0.866 204 N CB 0.584 39.048 38.487 -0.037 0.000 0.970 204 N HN 0.120 nan 8.380 nan 0.000 0.462 205 A N 1.389 124.207 122.820 -0.005 0.000 2.388 205 A HA 0.165 4.483 4.320 -0.003 0.000 0.257 205 A C 0.741 178.326 177.584 0.003 0.000 1.095 205 A CA -0.401 51.641 52.037 0.008 0.000 0.791 205 A CB 0.411 19.426 19.000 0.025 0.000 1.029 205 A HN 0.178 nan 8.150 nan 0.000 0.489 206 D N 0.406 120.809 120.400 0.004 0.000 2.369 206 D HA 0.218 4.856 4.640 -0.003 0.000 0.211 206 D C -0.212 176.085 176.300 -0.006 0.000 1.077 206 D CA 0.115 54.117 54.000 0.002 0.000 0.842 206 D CB 0.148 40.954 40.800 0.011 0.000 0.947 206 D HN 0.242 nan 8.370 nan 0.000 0.509 207 L N 0.032 121.245 121.223 -0.017 0.000 2.562 207 L HA 0.488 4.826 4.340 -0.003 0.000 0.266 207 L C -1.734 175.095 176.870 -0.068 0.000 0.949 207 L CA -0.244 54.568 54.840 -0.048 0.000 0.879 207 L CB 2.404 44.425 42.059 -0.063 0.000 1.278 207 L HN -0.213 nan 8.230 nan 0.000 0.404 208 S N 5.601 121.262 115.700 -0.064 0.000 2.552 208 S HA 0.735 5.203 4.470 -0.003 0.000 0.314 208 S C -0.631 173.907 174.600 -0.104 0.000 1.099 208 S CA -0.325 57.862 58.200 -0.021 0.000 1.070 208 S CB 0.903 64.143 63.200 0.066 0.000 0.998 208 S HN 0.480 nan 8.310 nan 0.000 0.474 209 I N 3.282 123.720 120.570 -0.221 0.000 2.362 209 I HA 0.332 4.500 4.170 -0.003 0.000 0.289 209 I C 0.499 176.593 176.117 -0.039 0.000 0.994 209 I CA -0.525 60.608 61.300 -0.279 0.000 1.158 209 I CB 1.884 39.466 38.000 -0.697 0.000 1.315 209 I HN 0.523 nan 8.210 nan 0.000 0.451 210 T N 5.898 120.459 114.554 0.011 0.000 2.799 210 T HA 0.722 5.070 4.350 -0.003 0.000 0.286 210 T C -0.630 174.113 174.700 0.070 0.000 0.973 210 T CA -0.609 61.538 62.100 0.077 0.000 1.035 210 T CB 0.755 69.632 68.868 0.016 0.000 0.932 210 T HN 0.394 nan 8.240 nan 0.000 0.469 211 L N 3.397 124.683 121.223 0.106 0.000 2.376 211 L HA 0.629 4.967 4.340 -0.003 0.000 0.275 211 L C 1.167 178.060 176.870 0.038 0.000 0.987 211 L CA -0.973 53.908 54.840 0.068 0.000 0.828 211 L CB 1.661 43.774 42.059 0.091 0.000 1.249 211 L HN 1.085 nan 8.230 nan 0.000 0.409 212 G N 1.471 110.278 108.800 0.012 0.000 2.283 212 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.280 212 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.280 212 G C 0.148 175.075 174.900 0.044 0.000 1.029 212 G CA 0.882 45.990 45.100 0.014 0.000 0.840 212 G HN 0.645 nan 8.290 nan 0.000 0.505 213 T N -1.291 113.290 114.554 0.045 0.000 2.861 213 T HA 0.619 4.967 4.350 -0.003 0.000 0.287 213 T C 1.529 176.257 174.700 0.047 0.000 1.003 213 T CA 0.669 62.810 62.100 0.069 0.000 0.977 213 T CB 1.274 70.194 68.868 0.086 0.000 0.996 213 T HN 0.925 nan 8.240 nan 0.000 0.448 214 S N 4.251 119.989 115.700 0.062 0.000 2.489 214 S HA 0.064 4.532 4.470 -0.003 0.000 0.228 214 S C 1.343 175.948 174.600 0.008 0.000 0.995 214 S CA 0.452 58.675 58.200 0.037 0.000 0.934 214 S CB -0.933 62.307 63.200 0.066 0.000 0.771 214 S HN 0.934 nan 8.310 nan 0.000 0.522 215 L N -0.832 120.411 121.223 0.033 0.000 3.843 215 L HA -0.306 4.032 4.340 -0.003 0.000 0.411 215 L C 1.927 178.785 176.870 -0.020 0.000 1.205 215 L CA 0.629 55.485 54.840 0.027 0.000 0.945 215 L CB -2.554 39.524 42.059 0.032 0.000 1.929 215 L HN 0.584 nan 8.230 nan 0.000 0.934 216 Q N -0.570 119.241 119.800 0.019 0.000 2.354 216 Q HA 0.226 4.564 4.340 -0.003 0.000 0.203 216 Q C 0.917 176.958 176.000 0.069 0.000 0.933 216 Q CA 1.028 56.842 55.803 0.019 0.000 0.901 216 Q CB 0.410 29.174 28.738 0.042 0.000 1.007 216 Q HN 0.463 nan 8.270 nan 0.000 0.495 217 I N 2.117 122.751 120.570 0.107 0.000 2.325 217 I HA 0.506 4.674 4.170 -0.003 0.000 0.291 217 I C 0.691 176.890 176.117 0.136 0.000 1.019 217 I CA -0.791 60.587 61.300 0.130 0.000 1.302 217 I CB 0.593 38.673 38.000 0.133 0.000 1.401 217 I HN 0.495 nan 8.210 nan 0.000 0.485 218 R N 8.192 128.764 120.500 0.120 0.000 2.457 218 R HA 0.584 4.922 4.340 -0.003 0.000 0.284 218 R C -1.798 174.568 176.300 0.111 0.000 1.024 218 R CA -1.189 54.978 56.100 0.111 0.000 1.025 218 R CB -0.766 29.587 30.300 0.090 0.000 1.063 218 R HN 0.636 nan 8.270 nan 0.000 0.493 219 P HA 0.045 nan 4.420 nan 0.000 0.245 219 P C 0.619 177.969 177.300 0.083 0.000 1.206 219 P CA 0.528 63.674 63.100 0.077 0.000 0.781 219 P CB 0.521 32.256 31.700 0.057 0.000 0.994 220 S N 0.946 116.714 115.700 0.112 0.000 2.365 220 S HA -0.124 4.344 4.470 -0.003 0.000 0.225 220 S C 2.219 176.875 174.600 0.094 0.000 1.039 220 S CA 1.784 60.044 58.200 0.099 0.000 1.033 220 S CB -1.260 62.007 63.200 0.111 0.000 0.887 220 S HN 0.412 nan 8.310 nan 0.000 0.447 221 G N 1.766 110.638 108.800 0.119 0.000 2.471 221 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.219 221 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.219 221 G C 1.228 176.229 174.900 0.168 0.000 1.125 221 G CA 0.432 45.621 45.100 0.149 0.000 0.775 221 G HN 0.419 nan 8.290 nan 0.000 0.548 222 N N 0.148 118.895 118.700 0.079 0.000 2.424 222 N HA 0.101 4.839 4.740 -0.003 0.000 0.178 222 N C 2.142 177.579 175.510 -0.122 0.000 1.060 222 N CA 0.049 53.056 53.050 -0.070 0.000 0.901 222 N CB 0.053 38.521 38.487 -0.031 0.000 0.979 222 N HN 0.268 nan 8.380 nan 0.000 0.451 223 L N 1.097 122.283 121.223 -0.062 0.000 2.042 223 L HA -0.111 4.227 4.340 -0.003 0.000 0.210 223 L C -0.651 176.124 176.870 -0.159 0.000 1.076 223 L CA 1.465 56.281 54.840 -0.040 0.000 0.749 223 L CB -1.482 40.636 42.059 0.099 0.000 0.893 223 L HN 0.075 nan 8.230 nan 0.000 0.432 224 P HA -0.122 nan 4.420 nan 0.000 0.226 224 P C 1.702 178.850 177.300 -0.253 0.000 1.153 224 P CA 1.112 63.916 63.100 -0.492 0.000 0.777 224 P CB 0.076 31.412 31.700 -0.607 0.000 0.794 225 L N -1.262 119.805 121.223 -0.260 0.000 2.240 225 L HA -0.011 4.327 4.340 -0.003 0.000 0.211 225 L C 2.363 179.118 176.870 -0.192 0.000 1.106 225 L CA 0.905 55.584 54.840 -0.268 0.000 0.793 225 L CB -0.953 40.871 42.059 -0.392 0.000 0.927 225 L HN -0.044 nan 8.230 nan 0.000 0.446 226 A N -0.204 122.532 122.820 -0.140 0.000 2.019 226 A HA -0.168 4.150 4.320 -0.003 0.000 0.219 226 A C 2.329 179.871 177.584 -0.071 0.000 1.164 226 A CA 2.119 54.102 52.037 -0.091 0.000 0.644 226 A CB -0.665 18.301 19.000 -0.058 0.000 0.805 226 A HN 0.363 nan 8.150 nan 0.000 0.449 227 T N -0.485 114.029 114.554 -0.066 0.000 2.770 227 T HA -0.086 4.262 4.350 -0.003 0.000 0.263 227 T C 2.033 176.701 174.700 -0.053 0.000 1.039 227 T CA 1.675 63.749 62.100 -0.043 0.000 1.142 227 T CB -0.149 68.704 68.868 -0.026 0.000 0.868 227 T HN 0.446 nan 8.240 nan 0.000 0.435 228 K N 1.135 121.487 120.400 -0.080 0.000 2.147 228 K HA 0.041 4.359 4.320 -0.003 0.000 0.205 228 K C 2.292 178.843 176.600 -0.080 0.000 1.049 228 K CA 1.069 57.310 56.287 -0.076 0.000 0.936 228 K CB -0.130 32.298 32.500 -0.119 0.000 0.722 228 K HN 0.061 nan 8.250 nan 0.000 0.446 229 R N -0.325 120.114 120.500 -0.101 0.000 2.152 229 R HA 0.062 4.400 4.340 -0.003 0.000 0.232 229 R C 0.984 177.256 176.300 -0.047 0.000 1.117 229 R CA 1.234 57.284 56.100 -0.084 0.000 0.981 229 R CB 0.095 30.342 30.300 -0.089 0.000 0.870 229 R HN 0.029 nan 8.270 nan 0.000 0.451 230 R N -1.061 119.417 120.500 -0.037 0.000 2.609 230 R HA 0.193 4.531 4.340 -0.003 0.000 0.326 230 R C 0.267 176.560 176.300 -0.012 0.000 1.090 230 R CA 0.469 56.556 56.100 -0.022 0.000 1.072 230 R CB 1.037 31.324 30.300 -0.022 0.000 1.330 230 R HN 0.353 nan 8.270 nan 0.000 0.572 231 G N 0.128 108.923 108.800 -0.009 0.000 2.184 231 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.264 231 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.264 231 G C 0.468 175.370 174.900 0.002 0.000 0.975 231 G CA -0.009 45.092 45.100 0.002 0.000 0.642 231 G HN 0.542 nan 8.290 nan 0.000 0.536 232 G N -0.442 108.355 108.800 -0.006 0.000 2.527 232 G HA2 0.525 4.483 3.960 -0.003 0.000 0.248 232 G HA3 0.525 4.483 3.960 -0.003 0.000 0.248 232 G C 0.288 175.184 174.900 -0.006 0.000 1.231 232 G CA -0.525 44.571 45.100 -0.007 0.000 0.838 232 G HN 0.360 nan 8.290 nan 0.000 0.570 233 R N -0.328 120.168 120.500 -0.007 0.000 2.500 233 R HA 0.437 4.775 4.340 -0.003 0.000 0.277 233 R C -0.915 175.370 176.300 -0.025 0.000 1.026 233 R CA -0.840 55.255 56.100 -0.008 0.000 1.058 233 R CB 1.615 31.912 30.300 -0.005 0.000 1.078 233 R HN 0.345 nan 8.270 nan 0.000 0.509 234 L N 1.654 122.864 121.223 -0.020 0.000 2.381 234 L HA 0.415 4.753 4.340 -0.003 0.000 0.274 234 L C -1.261 175.587 176.870 -0.037 0.000 0.988 234 L CA -0.639 54.179 54.840 -0.036 0.000 0.824 234 L CB 2.114 44.157 42.059 -0.027 0.000 1.263 234 L HN 0.275 nan 8.230 nan 0.000 0.410 235 V N 6.599 126.475 119.914 -0.062 0.000 2.448 235 V HA 0.521 4.639 4.120 -0.003 0.000 0.295 235 V C -0.109 175.945 176.094 -0.065 0.000 1.025 235 V CA -0.409 61.853 62.300 -0.063 0.000 0.859 235 V CB 1.635 33.409 31.823 -0.081 0.000 0.988 235 V HN 0.614 nan 8.190 nan 0.000 0.431 236 I N 4.983 125.515 120.570 -0.064 0.000 2.389 236 I HA 0.464 4.632 4.170 -0.003 0.000 0.288 236 I C -0.697 175.347 176.117 -0.120 0.000 0.999 236 I CA -0.735 60.519 61.300 -0.077 0.000 1.129 236 I CB 2.045 40.005 38.000 -0.067 0.000 1.288 236 I HN 0.291 nan 8.210 nan 0.000 0.444 237 V N 5.797 125.653 119.914 -0.096 0.000 2.313 237 V HA 0.500 4.618 4.120 -0.003 0.000 0.278 237 V C -0.504 175.515 176.094 -0.125 0.000 1.017 237 V CA -0.462 61.770 62.300 -0.113 0.000 0.823 237 V CB 1.089 32.885 31.823 -0.045 0.000 1.010 237 V HN 0.758 nan 8.190 nan 0.000 0.443 238 N N 2.681 121.251 118.700 -0.217 0.000 2.504 238 N HA 0.487 5.225 4.740 -0.003 0.000 0.268 238 N C 0.256 175.638 175.510 -0.214 0.000 1.184 238 N CA -0.707 52.236 53.050 -0.178 0.000 0.875 238 N CB 2.059 40.466 38.487 -0.132 0.000 1.630 238 N HN 0.332 nan 8.380 nan 0.000 0.486 239 L N 0.503 121.614 121.223 -0.186 0.000 2.044 239 L HA 0.106 4.444 4.340 -0.003 0.000 0.205 239 L C 0.833 177.619 176.870 -0.140 0.000 1.075 239 L CA 1.047 55.721 54.840 -0.276 0.000 0.747 239 L CB -0.152 41.658 42.059 -0.414 0.000 0.903 239 L HN 0.505 nan 8.230 nan 0.000 0.435 240 Q N -0.287 119.460 119.800 -0.088 0.000 2.256 240 Q HA 0.260 4.598 4.340 -0.003 0.000 0.232 240 Q C -2.210 173.817 176.000 0.044 0.000 0.965 240 Q CA -2.035 53.746 55.803 -0.036 0.000 0.908 240 Q CB 0.750 29.470 28.738 -0.029 0.000 1.209 240 Q HN -0.044 nan 8.270 nan 0.000 0.489 241 P HA 0.023 nan 4.420 nan 0.000 0.274 241 P C -0.833 176.480 177.300 0.022 0.000 1.231 241 P CA -0.162 62.985 63.100 0.079 0.000 0.790 241 P CB 0.702 32.423 31.700 0.036 0.000 0.951 242 T N -2.862 111.695 114.554 0.005 0.000 2.949 242 T HA 0.588 4.936 4.350 -0.003 0.000 0.287 242 T C 1.373 176.023 174.700 -0.083 0.000 1.034 242 T CA -0.340 61.737 62.100 -0.038 0.000 1.018 242 T CB 0.863 69.709 68.868 -0.037 0.000 1.135 242 T HN 0.250 nan 8.240 nan 0.000 0.532 243 K N -0.297 119.985 120.400 -0.197 0.000 2.103 243 K HA -0.101 4.217 4.320 -0.003 0.000 0.207 243 K C 1.502 177.883 176.600 -0.364 0.000 1.048 243 K CA 1.723 57.803 56.287 -0.346 0.000 0.930 243 K CB -1.256 30.902 32.500 -0.570 0.000 0.716 243 K HN 0.897 nan 8.250 nan 0.000 0.444 244 H N -0.087 118.996 119.070 0.021 0.000 2.490 244 H HA 0.214 4.768 4.556 -0.003 0.000 0.285 244 H C 0.219 175.570 175.328 0.037 0.000 1.127 244 H CA -0.456 55.613 56.048 0.035 0.000 0.993 244 H CB 0.462 30.233 29.762 0.015 0.000 1.653 244 H HN 0.423 nan 8.280 nan 0.000 0.557 245 D N 1.343 121.791 120.400 0.081 0.000 2.149 245 D HA -0.155 4.483 4.640 -0.003 0.000 0.198 245 D C 2.348 178.681 176.300 0.056 0.000 0.990 245 D CA 0.969 55.003 54.000 0.058 0.000 0.839 245 D CB 0.179 41.007 40.800 0.046 0.000 0.948 245 D HN 0.566 nan 8.370 nan 0.000 0.460 246 R N -0.352 120.179 120.500 0.053 0.000 2.148 246 R HA -0.090 4.248 4.340 -0.003 0.000 0.227 246 R C 1.408 177.669 176.300 -0.064 0.000 1.103 246 R CA 1.141 57.237 56.100 -0.007 0.000 0.983 246 R CB -0.503 29.785 30.300 -0.021 0.000 0.874 246 R HN 0.263 nan 8.270 nan 0.000 0.451 247 H N 0.428 119.519 119.070 0.034 0.000 2.517 247 H HA 0.370 4.926 4.556 -0.001 0.000 0.282 247 H C -0.153 175.175 175.328 -0.001 0.000 1.023 247 H CA 0.271 56.325 56.048 0.011 0.000 1.169 247 H CB 0.518 30.278 29.762 -0.004 0.000 1.454 247 H HN 0.316 nan 8.280 nan 0.000 0.556 248 A N 0.378 123.247 122.820 0.082 0.000 2.331 248 A HA 0.157 4.475 4.320 -0.003 0.000 0.283 248 A C 0.541 178.139 177.584 0.023 0.000 1.142 248 A CA -0.448 51.614 52.037 0.041 0.000 0.812 248 A CB 0.484 19.495 19.000 0.019 0.000 1.074 248 A HN 0.210 nan 8.150 nan 0.000 0.497 249 D N 0.055 120.465 120.400 0.017 0.000 2.234 249 D HA 0.163 4.801 4.640 -0.003 0.000 0.205 249 D C -0.133 176.174 176.300 0.011 0.000 0.962 249 D CA 0.983 54.991 54.000 0.014 0.000 0.855 249 D CB 0.150 40.958 40.800 0.014 0.000 0.951 249 D HN 0.307 nan 8.370 nan 0.000 0.500 250 L N -0.115 121.110 121.223 0.003 0.000 2.470 250 L HA 0.425 4.763 4.340 -0.003 0.000 0.268 250 L C -1.407 175.453 176.870 -0.016 0.000 0.964 250 L CA -0.571 54.270 54.840 0.003 0.000 0.839 250 L CB 2.064 44.125 42.059 0.002 0.000 1.276 250 L HN -0.464 nan 8.230 nan 0.000 0.403 251 R N 5.470 125.963 120.500 -0.011 0.000 2.320 251 R HA 0.684 5.022 4.340 -0.003 0.000 0.319 251 R C -0.601 175.651 176.300 -0.079 0.000 0.969 251 R CA -0.372 55.693 56.100 -0.059 0.000 0.857 251 R CB 0.826 31.125 30.300 -0.002 0.000 1.160 251 R HN 0.615 nan 8.270 nan 0.000 0.491 252 I N 2.561 123.036 120.570 -0.158 0.000 2.321 252 I HA 0.370 4.538 4.170 -0.003 0.000 0.291 252 I C -0.034 175.923 176.117 -0.266 0.000 0.998 252 I CA -0.705 60.525 61.300 -0.116 0.000 1.227 252 I CB 1.203 39.170 38.000 -0.055 0.000 1.368 252 I HN 0.619 nan 8.210 nan 0.000 0.466 253 H N 4.798 123.837 119.070 -0.051 0.000 2.690 253 H HA 0.692 5.249 4.556 0.002 0.000 0.280 253 H C 0.292 175.551 175.328 -0.114 0.000 1.138 253 H CA -0.151 55.827 56.048 -0.117 0.000 1.241 253 H CB 1.107 30.791 29.762 -0.130 0.000 1.394 253 H HN 0.833 nan 8.280 nan 0.000 0.489 254 G N 0.997 109.745 108.800 -0.086 0.000 2.441 254 G HA2 0.139 4.097 3.960 -0.003 0.000 0.294 254 G HA3 0.139 4.097 3.960 -0.003 0.000 0.294 254 G C -1.794 173.021 174.900 -0.141 0.000 1.393 254 G CA -0.984 44.070 45.100 -0.077 0.000 0.796 254 G HN 0.234 nan 8.290 nan 0.000 0.494 255 Y N 0.985 121.328 120.300 0.072 0.000 2.465 255 Y HA 0.241 4.790 4.550 -0.001 0.000 0.331 255 Y C 2.153 178.054 175.900 0.002 0.000 1.102 255 Y CA 0.403 58.525 58.100 0.036 0.000 1.358 255 Y CB 1.314 39.803 38.460 0.048 0.000 1.213 255 Y HN 0.462 nan 8.280 nan 0.000 0.525 256 V N -0.682 119.301 119.914 0.115 0.000 2.392 256 V HA -0.274 3.844 4.120 -0.003 0.000 0.249 256 V C 1.384 177.496 176.094 0.029 0.000 1.059 256 V CA 2.204 64.529 62.300 0.042 0.000 1.051 256 V CB -0.199 31.628 31.823 0.006 0.000 0.658 256 V HN 0.679 nan 8.190 nan 0.000 0.455 257 D N 0.142 120.569 120.400 0.045 0.000 2.117 257 D HA -0.136 4.502 4.640 -0.003 0.000 0.197 257 D C 2.240 178.542 176.300 0.003 0.000 0.987 257 D CA 1.695 55.697 54.000 0.004 0.000 0.829 257 D CB -0.220 40.573 40.800 -0.011 0.000 0.961 257 D HN 0.693 nan 8.370 nan 0.000 0.460 258 E N 0.237 120.466 120.200 0.049 0.000 2.072 258 E HA -0.113 4.235 4.350 -0.003 0.000 0.191 258 E C 2.071 178.674 176.600 0.005 0.000 0.985 258 E CA 0.543 56.966 56.400 0.038 0.000 0.801 258 E CB 0.267 30.030 29.700 0.105 0.000 0.750 258 E HN 0.033 nan 8.360 nan 0.000 0.452 259 V N 1.199 121.123 119.914 0.016 0.000 2.307 259 V HA -0.275 3.843 4.120 -0.003 0.000 0.245 259 V C 2.467 178.526 176.094 -0.058 0.000 1.045 259 V CA 1.412 63.704 62.300 -0.014 0.000 1.024 259 V CB -0.362 31.464 31.823 0.004 0.000 0.651 259 V HN 0.366 nan 8.190 nan 0.000 0.449 260 M N 0.638 120.208 119.600 -0.050 0.000 2.175 260 M HA -0.101 4.377 4.480 -0.003 0.000 0.264 260 M C 2.486 178.720 176.300 -0.109 0.000 1.063 260 M CA 2.247 57.502 55.300 -0.076 0.000 1.119 260 M CB -1.787 30.768 32.600 -0.075 0.000 1.377 260 M HN 0.697 nan 8.290 nan 0.000 0.415 261 T N -1.124 113.371 114.554 -0.098 0.000 2.708 261 T HA -0.144 4.204 4.350 -0.003 0.000 0.266 261 T C 2.176 176.765 174.700 -0.185 0.000 1.037 261 T CA 2.148 64.181 62.100 -0.111 0.000 1.146 261 T CB -0.887 67.935 68.868 -0.077 0.000 0.865 261 T HN 0.437 nan 8.240 nan 0.000 0.435 262 R N 0.707 121.073 120.500 -0.223 0.000 2.115 262 R HA 0.303 4.641 4.340 -0.003 0.000 0.230 262 R C 2.431 178.331 176.300 -0.666 0.000 1.111 262 R CA 1.479 57.330 56.100 -0.415 0.000 0.976 262 R CB -1.550 28.578 30.300 -0.287 0.000 0.870 262 R HN 0.503 nan 8.270 nan 0.000 0.445 263 L N -0.026 120.964 121.223 -0.388 0.000 2.027 263 L HA -0.056 4.282 4.340 -0.003 0.000 0.206 263 L C 2.366 179.050 176.870 -0.310 0.000 1.074 263 L CA 1.946 56.584 54.840 -0.338 0.000 0.745 263 L CB -0.293 41.658 42.059 -0.181 0.000 0.898 263 L HN 0.296 nan 8.230 nan 0.000 0.433 264 M N -0.717 118.750 119.600 -0.222 0.000 2.159 264 M HA -0.183 4.295 4.480 -0.003 0.000 0.263 264 M C 2.397 178.616 176.300 -0.135 0.000 1.063 264 M CA 1.689 56.902 55.300 -0.145 0.000 1.110 264 M CB -1.499 31.040 32.600 -0.102 0.000 1.374 264 M HN 0.433 nan 8.290 nan 0.000 0.411 265 E N -0.426 119.643 120.200 -0.219 0.000 2.072 265 E HA -0.183 4.165 4.350 -0.003 0.000 0.191 265 E C 1.932 178.479 176.600 -0.089 0.000 0.985 265 E CA 1.358 57.658 56.400 -0.166 0.000 0.801 265 E CB -0.362 29.202 29.700 -0.226 0.000 0.750 265 E HN 0.593 nan 8.360 nan 0.000 0.452 266 H N -0.024 118.900 119.070 -0.243 0.000 2.389 266 H HA 0.124 4.677 4.556 -0.004 0.000 0.299 266 H C 2.184 177.529 175.328 0.028 0.000 1.081 266 H CA 1.351 57.189 56.048 -0.349 0.000 1.345 266 H CB -0.410 28.760 29.762 -0.987 0.000 1.393 266 H HN 0.291 nan 8.280 nan 0.000 0.520 267 L N -0.549 120.704 121.223 0.049 0.000 2.478 267 L HA 0.095 4.433 4.340 -0.003 0.000 0.223 267 L C 1.382 178.405 176.870 0.255 0.000 1.140 267 L CA 0.600 55.552 54.840 0.188 0.000 0.842 267 L CB -0.124 41.905 42.059 -0.049 0.000 0.953 267 L HN 0.393 nan 8.230 nan 0.000 0.452 268 G N 0.812 109.713 108.800 0.169 0.000 2.176 268 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.252 268 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.252 268 G C -0.072 174.879 174.900 0.084 0.000 1.024 268 G CA -0.064 45.116 45.100 0.134 0.000 0.755 268 G HN 0.240 nan 8.290 nan 0.000 0.507 269 L N -0.367 120.885 121.223 0.049 0.000 2.334 269 L HA 0.823 5.161 4.340 -0.003 0.000 0.276 269 L C 0.608 177.482 176.870 0.005 0.000 1.014 269 L CA -0.444 54.412 54.840 0.027 0.000 0.815 269 L CB 1.596 43.665 42.059 0.017 0.000 1.268 269 L HN 0.331 nan 8.230 nan 0.000 0.428 270 E N 2.869 123.075 120.200 0.009 0.000 2.231 270 E HA 0.559 4.907 4.350 -0.003 0.000 0.277 270 E C -0.528 176.071 176.600 -0.001 0.000 0.999 270 E CA -0.704 55.698 56.400 0.003 0.000 0.827 270 E CB 1.432 31.139 29.700 0.010 0.000 1.101 270 E HN 0.559 nan 8.360 nan 0.000 0.393 271 I N 3.899 124.466 120.570 -0.006 0.000 2.379 271 I HA 0.229 4.397 4.170 -0.003 0.000 0.290 271 I C -1.675 174.452 176.117 0.016 0.000 1.063 271 I CA -1.453 59.846 61.300 -0.003 0.000 1.351 271 I CB 1.210 39.201 38.000 -0.014 0.000 1.410 271 I HN 0.527 nan 8.210 nan 0.000 0.505 272 P HA 0.206 nan 4.420 nan 0.000 0.274 272 P C -0.597 176.745 177.300 0.070 0.000 1.237 272 P CA -0.484 62.642 63.100 0.043 0.000 0.793 272 P CB 0.869 32.596 31.700 0.046 0.000 0.977 273 A N 1.766 124.627 122.820 0.069 0.000 2.371 273 A HA 0.251 4.569 4.320 -0.003 0.000 0.257 273 A C -0.871 176.809 177.584 0.159 0.000 1.089 273 A CA -0.404 51.691 52.037 0.096 0.000 0.794 273 A CB -0.127 18.905 19.000 0.053 0.000 1.029 273 A HN 0.692 nan 8.150 nan 0.000 0.488 274 W N 1.147 122.435 121.300 -0.019 0.000 2.294 274 W HA 0.505 5.164 4.660 -0.002 0.000 0.314 274 W C 0.097 176.600 176.519 -0.026 0.000 1.044 274 W CA 0.092 57.423 57.345 -0.025 0.000 1.284 274 W CB 0.836 30.277 29.460 -0.033 0.000 1.231 274 W HN 0.761 nan 8.180 nan 0.000 0.419 275 D N 4.912 125.062 120.400 -0.416 0.000 3.071 275 D HA 0.482 5.120 4.640 -0.003 0.000 0.259 275 D C 0.769 176.629 176.300 -0.735 0.000 1.331 275 D CA 0.420 54.159 54.000 -0.435 0.000 0.861 275 D CB -0.246 40.411 40.800 -0.238 0.000 1.059 275 D HN 1.055 nan 8.370 nan 0.000 0.486 276 G N 0.650 108.556 108.800 -1.491 0.000 2.712 276 G HA2 -0.003 3.954 3.960 -0.003 0.000 0.683 276 G HA3 -0.003 3.954 3.960 -0.003 0.000 0.683 276 G C -2.884 171.282 174.900 -1.223 0.000 1.320 276 G CA -0.657 43.535 45.100 -1.514 0.000 0.847 276 G HN 0.403 nan 8.290 nan 0.000 0.553 277 P HA 0.539 nan 4.420 nan 0.000 0.267 277 P C 0.141 177.387 177.300 -0.090 0.000 1.209 277 P CA 0.979 64.066 63.100 -0.023 0.000 0.763 277 P CB 0.467 32.184 31.700 0.028 0.000 0.816 278 R N 1.957 122.452 120.500 -0.008 0.000 2.604 278 R HA 0.603 4.941 4.340 -0.003 0.000 0.281 278 R C -1.332 174.980 176.300 0.020 0.000 1.020 278 R CA -0.673 55.413 56.100 -0.023 0.000 0.899 278 R CB 0.587 30.855 30.300 -0.054 0.000 1.205 278 R HN 0.326 nan 8.270 nan 0.000 0.450 279 V N 2.821 122.737 119.914 0.004 0.000 2.370 279 V HA 0.621 4.739 4.120 -0.003 0.000 0.283 279 V C -0.570 175.526 176.094 0.003 0.000 1.023 279 V CA -0.918 61.390 62.300 0.013 0.000 0.857 279 V CB 1.301 33.129 31.823 0.008 0.000 0.985 279 V HN 0.760 nan 8.190 nan 0.000 0.443 280 L N 4.257 125.484 121.223 0.007 0.000 2.316 280 L HA 0.560 4.898 4.340 -0.003 0.000 0.280 280 L C 1.088 177.948 176.870 -0.016 0.000 1.006 280 L CA 0.400 55.232 54.840 -0.015 0.000 0.836 280 L CB 1.384 43.424 42.059 -0.033 0.000 1.221 280 L HN 0.562 nan 8.230 nan 0.000 0.418 281 E N 3.688 123.876 120.200 -0.019 0.000 2.046 281 E HA 0.050 4.398 4.350 -0.003 0.000 0.190 281 E C 0.071 176.658 176.600 -0.023 0.000 0.982 281 E CA 1.019 57.410 56.400 -0.016 0.000 0.800 281 E CB 0.204 29.892 29.700 -0.020 0.000 0.756 281 E HN 0.556 nan 8.360 nan 0.000 0.449 282 R N -0.267 120.213 120.500 -0.034 0.000 2.670 282 R HA 0.573 4.911 4.340 -0.003 0.000 0.289 282 R C -0.627 175.635 176.300 -0.064 0.000 0.965 282 R CA -0.558 55.520 56.100 -0.038 0.000 0.899 282 R CB 2.084 32.370 30.300 -0.024 0.000 1.173 282 R HN -0.027 nan 8.270 nan 0.000 0.456 283 A N 3.519 126.292 122.820 -0.077 0.000 2.477 283 A HA 0.300 4.618 4.320 -0.003 0.000 0.246 283 A C 0.007 177.550 177.584 -0.069 0.000 1.078 283 A CA -0.193 51.781 52.037 -0.105 0.000 0.770 283 A CB 0.222 19.154 19.000 -0.113 0.000 1.011 283 A HN 0.581 nan 8.150 nan 0.000 0.494 284 L N 2.446 123.626 121.223 -0.072 0.000 2.416 284 L HA 0.397 4.735 4.340 -0.003 0.000 0.262 284 L C -1.785 175.061 176.870 -0.039 0.000 1.093 284 L CA -1.894 52.917 54.840 -0.048 0.000 0.801 284 L CB 0.455 42.486 42.059 -0.047 0.000 1.191 284 L HN 0.494 nan 8.230 nan 0.000 0.459 285 P HA 0.097 nan 4.420 nan 0.000 0.267 285 P C -2.467 174.824 177.300 -0.016 0.000 1.200 285 P CA -0.783 62.308 63.100 -0.016 0.000 0.772 285 P CB -0.408 31.287 31.700 -0.009 0.000 0.855 286 P HA 0.030 nan 4.420 nan 0.000 0.265 286 P C -0.245 177.055 177.300 0.000 0.000 1.193 286 P CA 0.368 63.466 63.100 -0.004 0.000 0.765 286 P CB 0.544 32.250 31.700 0.010 0.000 0.823 287 L N 4.868 126.090 121.223 -0.001 0.000 2.466 287 L HA 0.269 4.607 4.340 -0.003 0.000 0.257 287 L C -1.702 175.177 176.870 0.015 0.000 1.189 287 L CA -1.982 52.860 54.840 0.004 0.000 0.813 287 L CB -0.307 41.752 42.059 -0.000 0.000 1.118 287 L HN 0.254 nan 8.230 nan 0.000 0.471 288 P HA 0.231 nan 4.420 nan 0.000 0.268 288 P C -0.744 176.577 177.300 0.035 0.000 1.205 288 P CA 0.043 63.158 63.100 0.025 0.000 0.771 288 P CB 0.540 32.253 31.700 0.021 0.000 0.858 289 R N 2.609 123.138 120.500 0.047 0.000 2.807 289 R HA 0.695 5.033 4.340 -0.003 0.000 0.276 289 R C -2.707 173.638 176.300 0.075 0.000 0.979 289 R CA -1.704 54.437 56.100 0.068 0.000 0.928 289 R CB -1.252 29.099 30.300 0.085 0.000 1.191 289 R HN 0.393 nan 8.270 nan 0.000 0.471 290 P HA 0.254 nan 4.420 nan 0.000 0.269 290 P C -2.268 175.077 177.300 0.075 0.000 1.209 290 P CA -0.773 62.379 63.100 0.087 0.000 0.776 290 P CB 0.105 31.875 31.700 0.116 0.000 0.876 291 P HA 0.034 nan 4.420 nan 0.000 0.269 291 P C -0.509 176.747 177.300 -0.074 0.000 1.209 291 P CA 0.022 63.118 63.100 -0.006 0.000 0.776 291 P CB 0.221 31.909 31.700 -0.019 0.000 0.876 292 T N 4.007 118.490 114.554 -0.119 0.000 2.870 292 T HA 0.266 4.614 4.350 -0.003 0.000 0.300 292 T C -1.803 172.653 174.700 -0.406 0.000 0.989 292 T CA -0.457 61.448 62.100 -0.324 0.000 1.139 292 T CB -0.550 68.224 68.868 -0.156 0.000 0.920 292 T HN 0.389 nan 8.240 nan 0.000 0.537 293 P HA 0.289 nan 4.420 nan 0.000 0.272 293 P C 0.232 177.357 177.300 -0.292 0.000 1.230 293 P CA -0.667 62.152 63.100 -0.470 0.000 0.788 293 P CB 0.520 31.841 31.700 -0.632 0.000 0.949 294 K N 0.000 120.293 120.400 -0.178 0.000 2.780 294 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 294 K CA 0.000 56.223 56.287 -0.106 0.000 0.838 294 K CB 0.000 32.453 32.500 -0.078 0.000 1.064 294 K HN 0.000 nan 8.250 nan 0.000 0.543