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 2c38_1_R DATA FIRST_RESID 2 DATA SEQUENCE REMLQVERPK LILDDGKRTD GRKPDELRSI KIELGVLKNA DGSAIFEMGN DATA SEQUENCE TKAIAAVYGP KEMHPRHLSL PDRAVLRVRY HMTPFSTDER KNPAPSRREI DATA SEQUENCE ELSKVIREAL ESAVLVELFP RTAIDVFTEI LQADAGSRLV SLMAASLALA DATA SEQUENCE DAGIPMRDLI AGVAVGKADG VIILDLNETE DMWGEADMPI AMMPSLNQVT DATA SEQUENCE LFQLNGSMTP DEFRQAFDLA VKGINIIYNL EREALKSKYV EFKEEGV 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 0.000 0.000 0.893 2 R CA 0.000 56.101 56.100 0.001 0.000 0.921 2 R CB 0.000 30.301 30.300 0.001 0.000 0.687 3 E N -2.188 118.012 120.200 -0.001 0.000 3.557 3 E HA 0.066 4.416 4.350 -0.000 0.000 0.385 3 E C -1.155 175.444 176.600 -0.002 0.000 0.471 3 E CA 1.645 58.044 56.400 -0.001 0.000 1.776 3 E CB -0.850 28.850 29.700 -0.001 0.000 2.005 3 E HN 1.182 nan 8.360 nan 0.000 0.501 4 M N 0.908 120.507 119.600 -0.002 0.000 2.152 4 M HA 0.724 5.204 4.480 -0.000 0.000 0.215 4 M C -1.086 175.211 176.300 -0.004 0.000 0.987 4 M CA -0.360 54.938 55.300 -0.004 0.000 0.933 4 M CB 0.416 33.014 32.600 -0.003 0.000 2.430 4 M HN 0.173 nan 8.290 nan 0.000 0.373 5 L N 0.036 121.256 121.223 -0.005 0.000 2.816 5 L HA 1.016 5.356 4.340 -0.000 0.000 0.245 5 L C -0.371 176.493 176.870 -0.011 0.000 1.687 5 L CA -0.083 54.753 54.840 -0.006 0.000 1.762 5 L CB 1.882 43.939 42.059 -0.003 0.000 2.007 5 L HN 0.911 nan 8.230 nan 0.000 0.558 6 Q N -0.895 118.898 119.800 -0.013 0.000 3.038 6 Q HA 0.354 4.694 4.340 -0.000 0.000 0.204 6 Q C -1.602 174.382 176.000 -0.027 0.000 1.015 6 Q CA 0.112 55.903 55.803 -0.020 0.000 0.975 6 Q CB 0.408 29.131 28.738 -0.025 0.000 2.240 6 Q HN 0.805 nan 8.270 nan 0.000 0.559 7 V N 1.681 121.575 119.914 -0.034 0.000 2.458 7 V HA 0.393 4.513 4.120 -0.000 0.000 0.287 7 V C 0.914 176.960 176.094 -0.080 0.000 1.009 7 V CA 1.756 64.029 62.300 -0.045 0.000 1.091 7 V CB 0.314 32.109 31.823 -0.046 0.000 0.960 7 V HN 0.828 nan 8.190 nan 0.000 0.476 8 E N 5.202 125.358 120.200 -0.074 0.000 2.463 8 E HA 0.153 4.503 4.350 -0.000 0.000 0.191 8 E C 0.807 177.268 176.600 -0.232 0.000 1.083 8 E CA 0.256 56.593 56.400 -0.105 0.000 0.872 8 E CB -0.339 29.334 29.700 -0.044 0.000 0.966 8 E HN 0.877 nan 8.360 nan 0.000 0.491 9 R N 0.914 121.237 120.500 -0.295 0.000 2.346 9 R HA 0.461 4.801 4.340 -0.000 0.000 0.311 9 R C -2.570 173.389 176.300 -0.569 0.000 0.983 9 R CA -2.016 53.707 56.100 -0.628 0.000 0.880 9 R CB 0.977 31.090 30.300 -0.311 0.000 1.100 9 R HN 0.038 nan 8.270 nan 0.000 0.453 10 P HA -0.052 nan 4.420 nan 0.000 0.266 10 P C -0.622 176.501 177.300 -0.295 0.000 1.195 10 P CA 0.016 62.829 63.100 -0.478 0.000 0.768 10 P CB 0.519 31.910 31.700 -0.515 0.000 0.838 11 K N 2.552 122.851 120.400 -0.169 0.000 2.350 11 K HA 0.135 4.455 4.320 -0.000 0.000 0.279 11 K C 0.931 177.497 176.600 -0.056 0.000 1.027 11 K CA 0.168 56.400 56.287 -0.093 0.000 0.969 11 K CB 0.473 32.934 32.500 -0.065 0.000 0.954 11 K HN 0.485 nan 8.250 nan 0.000 0.474 12 L N 2.305 123.515 121.223 -0.021 0.000 2.537 12 L HA 0.183 4.523 4.340 -0.000 0.000 0.224 12 L C 0.469 177.348 176.870 0.015 0.000 1.065 12 L CA 0.184 55.031 54.840 0.013 0.000 0.860 12 L CB 0.350 42.436 42.059 0.045 0.000 1.086 12 L HN 0.401 nan 8.230 nan 0.000 0.482 13 I N 1.527 122.102 120.570 0.009 0.000 2.354 13 I HA 0.294 4.464 4.170 -0.000 0.000 0.286 13 I C 0.187 176.305 176.117 0.001 0.000 1.007 13 I CA -0.047 61.258 61.300 0.009 0.000 1.167 13 I CB 1.084 39.092 38.000 0.012 0.000 1.320 13 I HN 0.057 nan 8.210 nan 0.000 0.458 14 L N 3.331 124.555 121.223 0.001 0.000 2.783 14 L HA 0.491 4.831 4.340 -0.000 0.000 0.205 14 L C 0.342 177.211 176.870 -0.002 0.000 1.985 14 L CA -0.859 53.979 54.840 -0.004 0.000 2.546 14 L CB 0.173 42.230 42.059 -0.004 0.000 2.829 14 L HN 0.345 nan 8.230 nan 0.000 0.614 15 D N -0.097 120.302 120.400 -0.002 0.000 2.382 15 D HA 0.099 4.739 4.640 -0.000 0.000 0.245 15 D C -0.283 176.018 176.300 0.001 0.000 1.120 15 D CA 0.259 54.258 54.000 -0.002 0.000 0.890 15 D CB 0.345 41.143 40.800 -0.003 0.000 1.201 15 D HN 0.395 nan 8.370 nan 0.000 0.433 16 D N 1.441 121.842 120.400 0.001 0.000 3.565 16 D HA -0.186 4.454 4.640 -0.000 0.000 0.257 16 D C 1.023 177.325 176.300 0.004 0.000 1.938 16 D CA 1.226 55.228 54.000 0.002 0.000 1.130 16 D CB -0.755 40.046 40.800 0.002 0.000 0.859 16 D HN 0.576 nan 8.370 nan 0.000 1.039 17 G N -0.020 108.783 108.800 0.006 0.000 2.708 17 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.210 17 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.210 17 G C 0.564 175.471 174.900 0.011 0.000 1.141 17 G CA 0.782 45.887 45.100 0.009 0.000 0.788 17 G HN 0.244 nan 8.290 nan 0.000 0.531 18 K N 0.219 120.624 120.400 0.009 0.000 2.098 18 K HA 0.468 4.787 4.320 -0.000 0.000 0.261 18 K C 0.680 177.287 176.600 0.013 0.000 0.987 18 K CA -0.564 55.729 56.287 0.011 0.000 0.916 18 K CB 1.288 33.793 32.500 0.008 0.000 1.039 18 K HN 0.055 nan 8.250 nan 0.000 0.455 19 R N -0.294 120.217 120.500 0.017 0.000 2.519 19 R HA 0.106 4.446 4.340 -0.000 0.000 0.244 19 R C 1.547 177.859 176.300 0.020 0.000 1.241 19 R CA -0.088 56.025 56.100 0.022 0.000 1.120 19 R CB 0.188 30.506 30.300 0.030 0.000 1.333 19 R HN 0.776 nan 8.270 nan 0.000 0.587 20 T N -1.284 113.286 114.554 0.026 0.000 2.833 20 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 20 T C 1.052 175.766 174.700 0.024 0.000 1.054 20 T CA 1.513 63.627 62.100 0.023 0.000 1.135 20 T CB -0.304 68.584 68.868 0.034 0.000 0.869 20 T HN 0.685 nan 8.240 nan 0.000 0.466 21 D N 0.844 121.261 120.400 0.028 0.000 2.328 21 D HA 0.270 4.910 4.640 -0.000 0.000 0.221 21 D C 1.505 177.816 176.300 0.018 0.000 1.072 21 D CA 0.321 54.336 54.000 0.025 0.000 0.850 21 D CB -0.656 40.163 40.800 0.032 0.000 0.922 21 D HN 0.578 nan 8.370 nan 0.000 0.516 22 G N 0.446 109.255 108.800 0.016 0.000 2.141 22 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.242 22 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.242 22 G C 0.176 175.083 174.900 0.011 0.000 0.982 22 G CA -0.216 44.890 45.100 0.010 0.000 0.662 22 G HN 0.434 nan 8.290 nan 0.000 0.527 23 R N 0.330 120.840 120.500 0.017 0.000 2.459 23 R HA 0.479 4.819 4.340 -0.000 0.000 0.281 23 R C 0.674 176.987 176.300 0.021 0.000 1.050 23 R CA -0.492 55.620 56.100 0.020 0.000 1.055 23 R CB 0.814 31.131 30.300 0.030 0.000 1.045 23 R HN 0.202 nan 8.270 nan 0.000 0.495 24 K N 2.446 122.858 120.400 0.020 0.000 2.219 24 K HA 0.061 4.381 4.320 -0.000 0.000 0.258 24 K C -1.620 174.996 176.600 0.026 0.000 1.008 24 K CA -1.463 54.837 56.287 0.021 0.000 0.928 24 K CB 0.519 33.030 32.500 0.018 0.000 0.983 24 K HN 0.262 nan 8.250 nan 0.000 0.484 25 P HA -0.198 nan 4.420 nan 0.000 0.220 25 P C -0.028 177.290 177.300 0.030 0.000 1.144 25 P CA 1.418 64.535 63.100 0.027 0.000 0.800 25 P CB 0.103 31.818 31.700 0.024 0.000 0.772 26 D N -1.600 118.818 120.400 0.030 0.000 2.643 26 D HA 0.060 4.700 4.640 -0.000 0.000 0.244 26 D C -0.223 176.105 176.300 0.047 0.000 1.257 26 D CA -0.078 53.943 54.000 0.034 0.000 0.831 26 D CB -0.065 40.751 40.800 0.027 0.000 1.043 26 D HN 0.167 nan 8.370 nan 0.000 0.488 27 E N 0.654 120.886 120.200 0.052 0.000 2.187 27 E HA 0.413 4.763 4.350 -0.000 0.000 0.268 27 E C -0.181 176.474 176.600 0.090 0.000 0.896 27 E CA -0.870 55.572 56.400 0.070 0.000 0.766 27 E CB 2.710 32.441 29.700 0.051 0.000 1.142 27 E HN 0.133 nan 8.360 nan 0.000 0.408 28 L N 2.577 123.885 121.223 0.141 0.000 2.418 28 L HA 0.339 4.679 4.340 -0.000 0.000 0.265 28 L C 0.942 177.917 176.870 0.175 0.000 1.143 28 L CA -0.338 54.606 54.840 0.172 0.000 0.809 28 L CB 0.484 42.689 42.059 0.243 0.000 1.124 28 L HN 0.349 nan 8.230 nan 0.000 0.456 29 R N 0.301 120.894 120.500 0.154 0.000 2.649 29 R HA 0.173 4.513 4.340 -0.000 0.000 0.270 29 R C 0.039 176.446 176.300 0.179 0.000 1.105 29 R CA -0.475 55.703 56.100 0.129 0.000 1.193 29 R CB 0.607 30.972 30.300 0.109 0.000 1.120 29 R HN 0.734 nan 8.270 nan 0.000 0.561 30 S N 1.019 116.784 115.700 0.110 0.000 2.498 30 S HA 0.167 4.637 4.470 -0.000 0.000 0.281 30 S C 0.257 174.956 174.600 0.165 0.000 1.265 30 S CA -0.373 57.889 58.200 0.103 0.000 1.071 30 S CB -0.008 63.203 63.200 0.017 0.000 0.894 30 S HN 0.330 nan 8.310 nan 0.000 0.491 31 I N 2.692 123.418 120.570 0.260 0.000 2.412 31 I HA 0.481 4.651 4.170 -0.000 0.000 0.296 31 I C 0.202 176.309 176.117 -0.017 0.000 0.987 31 I CA -0.419 60.958 61.300 0.128 0.000 1.180 31 I CB 1.640 39.703 38.000 0.105 0.000 1.340 31 I HN 0.642 nan 8.210 nan 0.000 0.455 32 K N 7.463 127.767 120.400 -0.159 0.000 2.565 32 K HA 0.631 4.951 4.320 -0.000 0.000 0.249 32 K C -1.761 174.630 176.600 -0.348 0.000 0.958 32 K CA -0.457 55.703 56.287 -0.212 0.000 0.806 32 K CB 1.610 34.061 32.500 -0.081 0.000 1.194 32 K HN 0.529 nan 8.250 nan 0.000 0.434 33 I N 3.481 123.821 120.570 -0.383 0.000 2.545 33 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 33 I C -0.749 175.313 176.117 -0.092 0.000 1.040 33 I CA -0.691 60.404 61.300 -0.342 0.000 1.068 33 I CB 2.186 39.922 38.000 -0.439 0.000 1.251 33 I HN 0.627 nan 8.210 nan 0.000 0.424 34 E N 5.636 125.861 120.200 0.040 0.000 2.343 34 E HA 0.652 5.002 4.350 -0.000 0.000 0.278 34 E C -1.915 174.737 176.600 0.086 0.000 0.910 34 E CA -0.909 55.583 56.400 0.152 0.000 0.757 34 E CB 2.376 32.255 29.700 0.299 0.000 1.218 34 E HN 0.211 nan 8.360 nan 0.000 0.435 35 L N 1.124 122.391 121.223 0.072 0.000 2.365 35 L HA 0.598 4.937 4.340 -0.000 0.000 0.267 35 L C 1.195 178.083 176.870 0.030 0.000 1.033 35 L CA 0.727 55.594 54.840 0.046 0.000 0.802 35 L CB 1.205 43.285 42.059 0.035 0.000 1.267 35 L HN 0.963 nan 8.230 nan 0.000 0.457 36 G N 0.584 109.393 108.800 0.015 0.000 2.356 36 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.296 36 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.296 36 G C 0.676 175.576 174.900 0.000 0.000 1.022 36 G CA 0.650 45.750 45.100 0.000 0.000 0.961 36 G HN 0.550 nan 8.290 nan 0.000 0.510 37 V N -0.730 119.189 119.914 0.008 0.000 3.052 37 V HA 0.372 4.492 4.120 -0.000 0.000 0.254 37 V C 1.314 177.412 176.094 0.007 0.000 1.100 37 V CA 1.106 63.410 62.300 0.008 0.000 1.112 37 V CB 0.013 31.849 31.823 0.021 0.000 0.738 37 V HN 0.411 nan 8.190 nan 0.000 0.469 38 L N 0.581 121.807 121.223 0.005 0.000 2.282 38 L HA 0.413 4.753 4.340 -0.000 0.000 0.288 38 L C 1.126 177.995 176.870 -0.002 0.000 1.033 38 L CA -0.543 54.301 54.840 0.007 0.000 0.807 38 L CB 1.435 43.502 42.059 0.013 0.000 1.209 38 L HN -0.059 nan 8.230 nan 0.000 0.423 39 K N 1.361 121.765 120.400 0.007 0.000 2.032 39 K HA -0.099 4.220 4.320 -0.000 0.000 0.209 39 K C 1.537 178.146 176.600 0.014 0.000 1.048 39 K CA 1.576 57.868 56.287 0.008 0.000 0.927 39 K CB -0.025 32.482 32.500 0.013 0.000 0.712 39 K HN 0.495 nan 8.250 nan 0.000 0.441 40 N N 0.035 118.760 118.700 0.040 0.000 2.416 40 N HA 0.036 4.776 4.740 -0.000 0.000 0.177 40 N C 0.198 175.764 175.510 0.094 0.000 1.036 40 N CA 0.392 53.495 53.050 0.089 0.000 0.901 40 N CB 0.141 38.705 38.487 0.128 0.000 0.976 40 N HN 0.117 nan 8.380 nan 0.000 0.444 41 A N 0.965 123.750 122.820 -0.059 0.000 2.366 41 A HA 0.084 4.404 4.320 -0.000 0.000 0.249 41 A C 0.767 178.152 177.584 -0.331 0.000 1.084 41 A CA -0.071 51.684 52.037 -0.471 0.000 0.794 41 A CB 0.460 19.223 19.000 -0.396 0.000 1.034 41 A HN 0.030 nan 8.150 nan 0.000 0.491 42 D N 0.020 120.152 120.400 -0.447 0.000 2.289 42 D HA 0.189 4.829 4.640 -0.000 0.000 0.207 42 D C 0.755 176.959 176.300 -0.160 0.000 0.966 42 D CA 1.689 55.564 54.000 -0.209 0.000 0.868 42 D CB 0.309 41.012 40.800 -0.162 0.000 0.943 42 D HN 0.704 nan 8.370 nan 0.000 0.514 43 G N -0.449 108.234 108.800 -0.195 0.000 2.766 43 G HA2 0.495 4.455 3.960 -0.000 0.000 0.297 43 G HA3 0.495 4.455 3.960 -0.000 0.000 0.297 43 G C -1.124 173.719 174.900 -0.095 0.000 1.431 43 G CA -0.448 44.587 45.100 -0.109 0.000 1.042 43 G HN 0.020 nan 8.290 nan 0.000 0.542 44 S N -0.664 115.010 115.700 -0.043 0.000 2.588 44 S HA 0.958 5.427 4.470 -0.000 0.000 0.275 44 S C -0.532 174.083 174.600 0.026 0.000 1.130 44 S CA -0.459 57.735 58.200 -0.009 0.000 0.855 44 S CB 2.182 65.376 63.200 -0.010 0.000 1.116 44 S HN 2.299 nan 8.310 nan 0.000 0.472 45 A N 1.095 123.948 122.820 0.055 0.000 2.555 45 A HA 0.720 5.040 4.320 -0.000 0.000 0.297 45 A C -1.444 176.206 177.584 0.109 0.000 1.060 45 A CA -0.724 51.363 52.037 0.083 0.000 0.710 45 A CB 0.820 19.884 19.000 0.106 0.000 1.282 45 A HN 0.825 nan 8.150 nan 0.000 0.399 46 I N 1.618 122.254 120.570 0.110 0.000 2.354 46 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 46 I C -0.890 175.320 176.117 0.155 0.000 0.989 46 I CA -0.357 61.022 61.300 0.131 0.000 1.188 46 I CB 1.557 39.619 38.000 0.102 0.000 1.342 46 I HN 0.664 nan 8.210 nan 0.000 0.457 47 F N 5.240 125.223 119.950 0.055 0.000 2.507 47 F HA 0.468 4.995 4.527 -0.000 0.000 0.325 47 F C -0.479 175.353 175.800 0.052 0.000 1.116 47 F CA -0.364 57.666 58.000 0.049 0.000 0.930 47 F CB 1.501 40.528 39.000 0.044 0.000 1.146 47 F HN 0.416 nan 8.300 nan 0.000 0.447 48 E N 7.079 127.434 120.200 0.258 0.000 2.241 48 E HA 0.346 4.696 4.350 -0.000 0.000 0.263 48 E C -1.039 175.728 176.600 0.278 0.000 0.882 48 E CA -0.725 55.820 56.400 0.242 0.000 0.769 48 E CB 2.473 32.238 29.700 0.108 0.000 1.185 48 E HN 0.535 nan 8.360 nan 0.000 0.415 49 M N 2.460 122.243 119.600 0.305 0.000 2.114 49 M HA 0.305 4.785 4.480 -0.000 0.000 0.332 49 M C 0.838 177.229 176.300 0.151 0.000 1.014 49 M CA -0.066 55.378 55.300 0.240 0.000 0.956 49 M CB 1.473 34.216 32.600 0.238 0.000 1.551 49 M HN 0.900 nan 8.290 nan 0.000 0.427 50 G N 3.846 112.721 108.800 0.125 0.000 2.665 50 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.326 50 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.326 50 G C 0.545 175.496 174.900 0.084 0.000 1.231 50 G CA 0.783 45.937 45.100 0.090 0.000 0.992 50 G HN 0.727 nan 8.290 nan 0.000 0.549 51 N N 1.274 120.020 118.700 0.077 0.000 2.236 51 N HA 0.169 4.909 4.740 -0.000 0.000 0.196 51 N C 0.308 175.866 175.510 0.079 0.000 1.114 51 N CA 0.904 53.997 53.050 0.072 0.000 0.859 51 N CB 0.460 38.983 38.487 0.060 0.000 0.982 51 N HN 0.516 nan 8.380 nan 0.000 0.493 52 T N 1.427 116.034 114.554 0.089 0.000 2.761 52 T HA 0.287 4.637 4.350 -0.000 0.000 0.296 52 T C 0.217 174.987 174.700 0.117 0.000 0.934 52 T CA -0.026 62.128 62.100 0.089 0.000 1.091 52 T CB 0.927 69.844 68.868 0.081 0.000 0.896 52 T HN -0.075 nan 8.240 nan 0.000 0.515 53 K N 2.208 122.669 120.400 0.103 0.000 2.604 53 K HA 0.633 4.953 4.320 -0.000 0.000 0.247 53 K C -0.793 175.868 176.600 0.101 0.000 0.956 53 K CA -0.550 55.809 56.287 0.120 0.000 0.896 53 K CB 1.944 34.508 32.500 0.106 0.000 1.131 53 K HN 0.663 nan 8.250 nan 0.000 0.440 54 A N 3.464 126.358 122.820 0.124 0.000 2.340 54 A HA 0.729 5.049 4.320 -0.000 0.000 0.331 54 A C -1.065 176.587 177.584 0.115 0.000 1.140 54 A CA -0.789 51.302 52.037 0.091 0.000 0.801 54 A CB 0.826 19.868 19.000 0.070 0.000 1.234 54 A HN 0.810 nan 8.150 nan 0.000 0.469 55 I N 1.183 121.807 120.570 0.089 0.000 2.465 55 I HA 0.691 4.861 4.170 -0.000 0.000 0.291 55 I C -0.140 176.035 176.117 0.097 0.000 1.014 55 I CA -0.536 60.822 61.300 0.098 0.000 1.093 55 I CB 1.632 39.686 38.000 0.089 0.000 1.267 55 I HN 0.754 nan 8.210 nan 0.000 0.431 56 A N 6.152 129.032 122.820 0.100 0.000 2.355 56 A HA 0.921 5.241 4.320 -0.000 0.000 0.317 56 A C -1.016 176.621 177.584 0.088 0.000 1.094 56 A CA -0.453 51.644 52.037 0.101 0.000 0.764 56 A CB 1.471 20.523 19.000 0.087 0.000 1.230 56 A HN 0.861 nan 8.150 nan 0.000 0.448 57 A N 1.670 124.563 122.820 0.122 0.000 2.365 57 A HA 0.737 5.057 4.320 -0.000 0.000 0.318 57 A C -0.925 176.695 177.584 0.060 0.000 1.091 57 A CA -0.486 51.593 52.037 0.069 0.000 0.763 57 A CB 1.370 20.451 19.000 0.136 0.000 1.248 57 A HN 1.135 nan 8.150 nan 0.000 0.442 58 V N 2.012 121.848 119.914 -0.130 0.000 2.555 58 V HA 0.381 4.501 4.120 -0.000 0.000 0.302 58 V C -1.428 174.442 176.094 -0.374 0.000 1.038 58 V CA -0.320 61.904 62.300 -0.127 0.000 0.887 58 V CB 1.474 33.239 31.823 -0.097 0.000 0.991 58 V HN 0.785 nan 8.190 nan 0.000 0.434 59 Y N 2.773 123.105 120.300 0.053 0.000 2.478 59 Y HA 0.576 5.126 4.550 -0.000 0.000 0.329 59 Y C 1.098 176.985 175.900 -0.022 0.000 0.967 59 Y CA -0.360 57.765 58.100 0.042 0.000 1.255 59 Y CB 1.446 39.970 38.460 0.107 0.000 1.103 59 Y HN 0.789 nan 8.280 nan 0.000 0.497 60 G N 3.869 112.671 108.800 0.004 0.000 2.771 60 G HA2 0.104 4.064 3.960 -0.000 0.000 0.242 60 G HA3 0.104 4.064 3.960 -0.000 0.000 0.242 60 G C -2.575 172.263 174.900 -0.103 0.000 1.233 60 G CA -1.092 43.956 45.100 -0.087 0.000 0.858 60 G HN 0.341 nan 8.290 nan 0.000 0.591 61 P HA 0.121 nan 4.420 nan 0.000 0.258 61 P C -0.340 176.909 177.300 -0.084 0.000 1.187 61 P CA 0.703 63.649 63.100 -0.256 0.000 0.767 61 P CB 0.179 31.506 31.700 -0.621 0.000 0.770 62 K N 1.656 122.040 120.400 -0.026 0.000 2.477 62 K HA 0.482 4.802 4.320 -0.000 0.000 0.255 62 K C -0.606 176.006 176.600 0.020 0.000 0.952 62 K CA -1.061 55.233 56.287 0.012 0.000 0.826 62 K CB 2.025 34.541 32.500 0.027 0.000 1.331 62 K HN 0.194 nan 8.250 nan 0.000 0.437 63 E N 1.110 121.325 120.200 0.026 0.000 2.428 63 E HA 0.024 4.374 4.350 -0.000 0.000 0.257 63 E C -0.577 176.032 176.600 0.015 0.000 1.197 63 E CA -0.047 56.368 56.400 0.025 0.000 0.974 63 E CB 0.523 30.238 29.700 0.025 0.000 0.976 63 E HN 0.372 nan 8.360 nan 0.000 0.463 64 M N 0.985 120.591 119.600 0.009 0.000 2.157 64 M HA 0.136 4.616 4.480 -0.000 0.000 0.354 64 M C 1.238 177.535 176.300 -0.004 0.000 1.170 64 M CA 0.199 55.497 55.300 -0.004 0.000 1.060 64 M CB 1.097 33.685 32.600 -0.020 0.000 1.615 64 M HN 0.849 nan 8.290 nan 0.000 0.460 65 H N 2.632 121.700 119.070 -0.005 0.000 2.353 65 H HA 0.049 4.605 4.556 -0.000 0.000 0.300 65 H C -1.404 173.925 175.328 0.002 0.000 1.090 65 H CA 1.020 57.068 56.048 -0.000 0.000 1.327 65 H CB -2.195 27.566 29.762 -0.001 0.000 1.383 65 H HN 0.578 nan 8.280 nan 0.000 0.508 66 P HA 0.279 nan 4.420 nan 0.000 0.288 66 P C 0.453 177.718 177.300 -0.058 0.000 1.363 66 P CA -0.471 62.614 63.100 -0.025 0.000 0.837 66 P CB 1.366 33.020 31.700 -0.077 0.000 0.981 67 R N 2.296 122.811 120.500 0.024 0.000 2.094 67 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 67 R C 2.067 178.377 176.300 0.016 0.000 1.137 67 R CA 1.920 58.039 56.100 0.032 0.000 0.943 67 R CB -0.645 29.696 30.300 0.068 0.000 0.850 67 R HN 0.693 nan 8.270 nan 0.000 0.433 68 H N -0.304 118.772 119.070 0.010 0.000 2.518 68 H HA -0.064 4.492 4.556 -0.000 0.000 0.289 68 H C 1.831 177.165 175.328 0.010 0.000 1.051 68 H CA 0.859 56.913 56.048 0.009 0.000 1.280 68 H CB -0.370 29.397 29.762 0.007 0.000 1.380 68 H HN 0.224 nan 8.280 nan 0.000 0.566 69 L N 1.935 122.834 121.223 -0.540 0.000 2.492 69 L HA -0.009 4.331 4.340 -0.000 0.000 0.223 69 L C 1.231 178.015 176.870 -0.144 0.000 1.132 69 L CA 0.176 54.794 54.840 -0.370 0.000 0.850 69 L CB 0.012 41.838 42.059 -0.388 0.000 0.966 69 L HN 0.262 nan 8.230 nan 0.000 0.454 70 S N -0.325 115.320 115.700 -0.092 0.000 2.617 70 S HA 0.347 4.817 4.470 -0.000 0.000 0.255 70 S C -0.226 174.366 174.600 -0.013 0.000 1.318 70 S CA -0.464 57.715 58.200 -0.035 0.000 0.978 70 S CB 0.799 63.992 63.200 -0.012 0.000 0.961 70 S HN 0.095 nan 8.310 nan 0.000 0.582 71 L N 1.066 122.292 121.223 0.004 0.000 2.365 71 L HA 0.409 4.749 4.340 -0.000 0.000 0.273 71 L C -1.586 175.295 176.870 0.019 0.000 1.000 71 L CA -2.412 52.435 54.840 0.012 0.000 0.819 71 L CB 2.591 44.658 42.059 0.013 0.000 1.284 71 L HN 0.512 nan 8.230 nan 0.000 0.418 72 P HA -0.125 nan 4.420 nan 0.000 0.223 72 P C 0.141 177.450 177.300 0.015 0.000 1.151 72 P CA 1.251 64.362 63.100 0.017 0.000 0.787 72 P CB 0.302 32.011 31.700 0.015 0.000 0.788 73 D N -3.006 117.403 120.400 0.015 0.000 2.497 73 D HA 0.076 4.716 4.640 -0.000 0.000 0.256 73 D C 0.532 176.840 176.300 0.014 0.000 1.273 73 D CA -0.078 53.927 54.000 0.008 0.000 0.812 73 D CB 0.458 41.259 40.800 0.002 0.000 1.190 73 D HN 0.083 nan 8.370 nan 0.000 0.524 74 R N 0.341 120.858 120.500 0.028 0.000 2.854 74 R HA 0.754 5.094 4.340 -0.000 0.000 0.271 74 R C -0.691 175.651 176.300 0.069 0.000 0.994 74 R CA -0.856 55.270 56.100 0.044 0.000 0.945 74 R CB 2.180 32.499 30.300 0.032 0.000 1.194 74 R HN 0.035 nan 8.270 nan 0.000 0.476 75 A N 1.305 124.188 122.820 0.105 0.000 2.340 75 A HA 0.404 4.724 4.320 -0.000 0.000 0.268 75 A C -0.185 177.429 177.584 0.049 0.000 1.100 75 A CA -0.438 51.659 52.037 0.101 0.000 0.803 75 A CB 0.726 19.815 19.000 0.149 0.000 1.043 75 A HN 0.369 nan 8.150 nan 0.000 0.488 76 V N 3.825 123.753 119.914 0.024 0.000 2.364 76 V HA 0.187 4.307 4.120 -0.000 0.000 0.272 76 V C 0.194 176.280 176.094 -0.014 0.000 1.036 76 V CA -0.178 62.122 62.300 0.001 0.000 0.880 76 V CB 0.825 32.641 31.823 -0.011 0.000 0.991 76 V HN 0.718 nan 8.190 nan 0.000 0.460 77 L N 6.314 127.525 121.223 -0.019 0.000 2.319 77 L HA 0.443 4.783 4.340 -0.000 0.000 0.280 77 L C 0.414 177.246 176.870 -0.064 0.000 1.099 77 L CA -0.085 54.731 54.840 -0.041 0.000 0.828 77 L CB 0.685 42.726 42.059 -0.031 0.000 1.150 77 L HN 0.580 nan 8.230 nan 0.000 0.442 78 R N 2.904 123.339 120.500 -0.109 0.000 2.337 78 R HA 0.543 4.883 4.340 -0.000 0.000 0.319 78 R C -1.189 174.957 176.300 -0.256 0.000 0.954 78 R CA -0.406 55.604 56.100 -0.150 0.000 0.840 78 R CB 1.891 32.102 30.300 -0.147 0.000 1.164 78 R HN 0.308 nan 8.270 nan 0.000 0.472 79 V N 3.234 123.042 119.914 -0.177 0.000 2.628 79 V HA 0.551 4.671 4.120 -0.000 0.000 0.306 79 V C -0.367 175.669 176.094 -0.097 0.000 1.045 79 V CA -0.849 61.350 62.300 -0.167 0.000 0.905 79 V CB 2.049 33.828 31.823 -0.074 0.000 0.997 79 V HN 0.634 nan 8.190 nan 0.000 0.436 80 R N 3.079 123.547 120.500 -0.053 0.000 2.510 80 R HA 0.392 4.732 4.340 -0.000 0.000 0.294 80 R C -2.005 174.409 176.300 0.190 0.000 1.056 80 R CA -0.599 55.565 56.100 0.107 0.000 0.918 80 R CB 1.332 31.761 30.300 0.215 0.000 1.187 80 R HN 0.768 nan 8.270 nan 0.000 0.437 81 Y N 4.913 125.260 120.300 0.078 0.000 2.341 81 Y HA 0.376 4.926 4.550 -0.000 0.000 0.340 81 Y C -1.221 174.763 175.900 0.141 0.000 0.997 81 Y CA -0.212 57.938 58.100 0.082 0.000 1.149 81 Y CB 0.689 39.167 38.460 0.032 0.000 1.171 81 Y HN 0.586 nan 8.280 nan 0.000 0.494 82 H N 7.669 126.512 119.070 -0.379 0.000 2.865 82 H HA 0.388 4.943 4.556 -0.000 0.000 0.362 82 H C -1.577 173.509 175.328 -0.403 0.000 1.114 82 H CA -0.925 54.958 56.048 -0.274 0.000 1.208 82 H CB 1.576 31.279 29.762 -0.098 0.000 1.727 82 H HN 0.812 nan 8.280 nan 0.000 0.534 83 M N 4.061 123.125 119.600 -0.894 0.000 2.129 83 M HA 0.135 4.615 4.480 -0.000 0.000 0.348 83 M C 0.450 176.322 176.300 -0.713 0.000 1.116 83 M CA -0.887 54.026 55.300 -0.644 0.000 1.022 83 M CB 1.434 33.795 32.600 -0.398 0.000 1.599 83 M HN 0.657 nan 8.290 nan 0.000 0.449 84 T N 0.487 114.751 114.554 -0.484 0.000 2.932 84 T HA 0.144 4.494 4.350 -0.000 0.000 0.312 84 T C -2.069 172.283 174.700 -0.580 0.000 1.071 84 T CA -1.188 60.580 62.100 -0.553 0.000 1.128 84 T CB 0.269 68.668 68.868 -0.782 0.000 0.984 84 T HN 0.406 nan 8.240 nan 0.000 0.549 85 P HA 0.006 nan 4.420 nan 0.000 0.223 85 P C 0.495 177.685 177.300 -0.183 0.000 1.144 85 P CA 0.723 63.650 63.100 -0.288 0.000 0.783 85 P CB -0.210 31.401 31.700 -0.149 0.000 0.771 86 F N -2.541 117.401 119.950 -0.014 0.000 2.850 86 F HA 0.428 4.955 4.527 -0.000 0.000 0.306 86 F C 1.125 176.918 175.800 -0.011 0.000 1.162 86 F CA -0.720 57.275 58.000 -0.008 0.000 1.327 86 F CB -1.303 37.697 39.000 0.000 0.000 0.953 86 F HN -0.189 nan 8.300 nan 0.000 0.507 87 S N -1.385 114.322 115.700 0.012 0.000 2.524 87 S HA 0.165 4.635 4.470 -0.000 0.000 0.216 87 S C 0.804 175.425 174.600 0.035 0.000 0.987 87 S CA 0.508 58.725 58.200 0.030 0.000 0.909 87 S CB -0.674 62.475 63.200 -0.085 0.000 0.781 87 S HN 0.467 nan 8.310 nan 0.000 0.521 88 T N -1.636 112.935 114.554 0.027 0.000 2.888 88 T HA 0.451 4.801 4.350 -0.000 0.000 0.288 88 T C -0.051 174.673 174.700 0.040 0.000 1.063 88 T CA -0.706 61.408 62.100 0.023 0.000 1.010 88 T CB 1.228 70.094 68.868 -0.003 0.000 1.214 88 T HN -0.139 nan 8.240 nan 0.000 0.533 89 D N 0.381 120.801 120.400 0.033 0.000 2.219 89 D HA 0.010 4.649 4.640 -0.000 0.000 0.205 89 D C 0.262 176.582 176.300 0.035 0.000 0.970 89 D CA 1.217 55.239 54.000 0.037 0.000 0.851 89 D CB 0.462 41.282 40.800 0.034 0.000 0.943 89 D HN 0.581 nan 8.370 nan 0.000 0.488 90 E N 0.455 120.670 120.200 0.026 0.000 2.248 90 E HA 0.226 4.576 4.350 -0.000 0.000 0.267 90 E C -0.476 176.135 176.600 0.018 0.000 0.877 90 E CA -0.756 55.658 56.400 0.024 0.000 0.759 90 E CB 2.537 32.247 29.700 0.017 0.000 1.182 90 E HN -0.116 nan 8.360 nan 0.000 0.418 91 R N 2.117 122.632 120.500 0.026 0.000 2.638 91 R HA -0.063 4.277 4.340 -0.000 0.000 0.351 91 R C -0.199 176.096 176.300 -0.008 0.000 0.871 91 R CA 0.439 56.551 56.100 0.020 0.000 1.091 91 R CB -0.304 30.015 30.300 0.032 0.000 0.900 91 R HN 0.467 nan 8.270 nan 0.000 0.405 92 K N 4.260 124.638 120.400 -0.036 0.000 2.401 92 K HA -0.036 4.284 4.320 -0.000 0.000 0.278 92 K C 0.176 176.740 176.600 -0.060 0.000 1.018 92 K CA -0.168 56.083 56.287 -0.060 0.000 0.981 92 K CB 0.205 32.642 32.500 -0.105 0.000 0.933 92 K HN 0.770 nan 8.250 nan 0.000 0.477 93 N N 3.489 122.166 118.700 -0.039 0.000 2.497 93 N HA 0.055 4.795 4.740 -0.000 0.000 0.268 93 N C -1.394 174.105 175.510 -0.017 0.000 1.171 93 N CA -1.716 51.322 53.050 -0.019 0.000 0.948 93 N CB 1.415 39.901 38.487 -0.002 0.000 1.069 93 N HN 0.417 nan 8.380 nan 0.000 0.460 94 P HA -0.081 nan 4.420 nan 0.000 0.216 94 P C -0.043 177.380 177.300 0.204 0.000 1.153 94 P CA 0.745 63.915 63.100 0.117 0.000 0.848 94 P CB -0.087 31.663 31.700 0.084 0.000 0.787 95 A N 1.828 124.705 122.820 0.095 0.000 2.548 95 A HA 0.248 4.568 4.320 -0.000 0.000 0.247 95 A C -2.035 175.604 177.584 0.091 0.000 1.067 95 A CA -0.762 51.322 52.037 0.078 0.000 0.757 95 A CB -1.293 17.731 19.000 0.040 0.000 0.996 95 A HN 0.141 nan 8.150 nan 0.000 0.504 96 P HA 0.132 nan 4.420 nan 0.000 0.267 96 P C 0.142 177.485 177.300 0.072 0.000 1.205 96 P CA 0.151 63.325 63.100 0.122 0.000 0.765 96 P CB 0.743 32.519 31.700 0.126 0.000 0.828 97 S N 3.023 118.759 115.700 0.061 0.000 2.669 97 S HA 0.325 4.795 4.470 -0.000 0.000 0.270 97 S C 1.253 175.874 174.600 0.035 0.000 1.225 97 S CA -0.645 57.577 58.200 0.037 0.000 0.991 97 S CB 1.146 64.360 63.200 0.023 0.000 0.987 97 S HN 0.287 nan 8.310 nan 0.000 0.552 98 R N 0.353 120.864 120.500 0.018 0.000 2.091 98 R HA -0.083 4.257 4.340 -0.000 0.000 0.238 98 R C 2.613 178.913 176.300 0.002 0.000 1.136 98 R CA 1.560 57.666 56.100 0.009 0.000 0.959 98 R CB -0.434 29.865 30.300 -0.001 0.000 0.856 98 R HN 0.709 nan 8.270 nan 0.000 0.437 99 R N 1.524 122.023 120.500 -0.002 0.000 2.096 99 R HA -0.211 4.129 4.340 -0.000 0.000 0.240 99 R C 1.741 178.032 176.300 -0.014 0.000 1.139 99 R CA 1.965 58.054 56.100 -0.018 0.000 0.952 99 R CB -0.117 30.177 30.300 -0.011 0.000 0.854 99 R HN 0.337 nan 8.270 nan 0.000 0.436 100 E N 0.043 120.279 120.200 0.060 0.000 2.110 100 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 100 E C 2.082 178.744 176.600 0.104 0.000 0.988 100 E CA 1.467 57.964 56.400 0.162 0.000 0.804 100 E CB -0.086 29.738 29.700 0.206 0.000 0.745 100 E HN 0.439 nan 8.360 nan 0.000 0.458 101 I N 0.951 121.555 120.570 0.056 0.000 2.163 101 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 101 I C 2.694 178.809 176.117 -0.003 0.000 1.081 101 I CA 1.074 62.396 61.300 0.037 0.000 1.353 101 I CB -0.229 37.788 38.000 0.028 0.000 1.054 101 I HN 0.127 nan 8.210 nan 0.000 0.407 102 E N 1.419 121.602 120.200 -0.028 0.000 2.058 102 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 102 E C 2.387 178.932 176.600 -0.092 0.000 0.997 102 E CA 1.443 57.811 56.400 -0.053 0.000 0.801 102 E CB -0.080 29.585 29.700 -0.058 0.000 0.746 102 E HN 0.443 nan 8.360 nan 0.000 0.450 103 L N 0.518 121.644 121.223 -0.163 0.000 2.042 103 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 103 L C 2.759 179.507 176.870 -0.203 0.000 1.076 103 L CA 1.185 55.843 54.840 -0.303 0.000 0.749 103 L CB -0.386 41.247 42.059 -0.710 0.000 0.893 103 L HN 0.127 nan 8.230 nan 0.000 0.432 104 S N -0.541 115.113 115.700 -0.075 0.000 2.370 104 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 104 S C 1.990 176.583 174.600 -0.012 0.000 1.033 104 S CA 1.399 59.610 58.200 0.019 0.000 1.011 104 S CB -0.149 63.096 63.200 0.076 0.000 0.852 104 S HN 0.320 nan 8.310 nan 0.000 0.457 105 K N 1.132 121.517 120.400 -0.025 0.000 2.001 105 K HA -0.055 4.265 4.320 -0.000 0.000 0.208 105 K C 2.015 178.596 176.600 -0.032 0.000 1.048 105 K CA 1.320 57.593 56.287 -0.024 0.000 0.932 105 K CB -0.405 32.082 32.500 -0.022 0.000 0.715 105 K HN 0.206 nan 8.250 nan 0.000 0.437 106 V N 1.986 121.870 119.914 -0.050 0.000 2.380 106 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 106 V C 2.370 178.438 176.094 -0.044 0.000 1.063 106 V CA 1.782 64.052 62.300 -0.050 0.000 1.055 106 V CB -0.356 31.422 31.823 -0.074 0.000 0.657 106 V HN 0.311 nan 8.190 nan 0.000 0.455 107 I N -0.793 119.744 120.570 -0.054 0.000 2.202 107 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 107 I C 2.744 178.850 176.117 -0.017 0.000 1.091 107 I CA 1.505 62.785 61.300 -0.033 0.000 1.368 107 I CB -0.458 37.532 38.000 -0.016 0.000 1.058 107 I HN 0.183 nan 8.210 nan 0.000 0.410 108 R N 1.201 121.690 120.500 -0.018 0.000 2.097 108 R HA -0.236 4.104 4.340 -0.000 0.000 0.236 108 R C 2.195 178.488 176.300 -0.013 0.000 1.135 108 R CA 2.077 58.165 56.100 -0.019 0.000 0.934 108 R CB -0.248 30.039 30.300 -0.022 0.000 0.846 108 R HN 0.388 nan 8.270 nan 0.000 0.431 109 E N -0.312 119.881 120.200 -0.011 0.000 2.097 109 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 109 E C 1.955 178.555 176.600 -0.000 0.000 1.000 109 E CA 1.251 57.648 56.400 -0.005 0.000 0.804 109 E CB -0.173 29.523 29.700 -0.006 0.000 0.740 109 E HN 0.483 nan 8.360 nan 0.000 0.454 110 A N 1.262 124.081 122.820 -0.002 0.000 1.873 110 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 110 A C 2.211 179.799 177.584 0.006 0.000 1.193 110 A CA 1.428 53.467 52.037 0.004 0.000 0.629 110 A CB -0.779 18.219 19.000 -0.003 0.000 0.826 110 A HN 0.161 nan 8.150 nan 0.000 0.447 111 L N -0.674 120.550 121.223 0.002 0.000 2.141 111 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 111 L C 2.500 179.376 176.870 0.011 0.000 1.094 111 L CA 1.221 56.065 54.840 0.006 0.000 0.763 111 L CB -0.592 41.466 42.059 -0.002 0.000 0.908 111 L HN 0.458 nan 8.230 nan 0.000 0.437 112 E N 0.075 120.280 120.200 0.007 0.000 2.204 112 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 112 E C 2.229 178.839 176.600 0.017 0.000 0.990 112 E CA 1.562 57.970 56.400 0.012 0.000 0.821 112 E CB -0.084 29.621 29.700 0.007 0.000 0.750 112 E HN 0.585 nan 8.360 nan 0.000 0.477 113 S N 0.016 115.725 115.700 0.015 0.000 2.489 113 S HA 0.138 4.608 4.470 -0.000 0.000 0.228 113 S C 1.883 176.494 174.600 0.019 0.000 0.995 113 S CA 0.516 58.725 58.200 0.015 0.000 0.934 113 S CB 0.427 63.636 63.200 0.014 0.000 0.771 113 S HN 0.254 nan 8.310 nan 0.000 0.522 114 A N 1.405 124.239 122.820 0.023 0.000 1.944 114 A HA 0.527 4.847 4.320 -0.000 0.000 0.207 114 A C 0.896 178.505 177.584 0.040 0.000 1.265 114 A CA 0.184 52.239 52.037 0.030 0.000 0.712 114 A CB -0.440 18.578 19.000 0.031 0.000 0.915 114 A HN 0.341 nan 8.150 nan 0.000 0.470 115 V N 1.661 121.601 119.914 0.044 0.000 2.655 115 V HA 0.083 4.203 4.120 -0.000 0.000 0.300 115 V C 0.223 176.363 176.094 0.077 0.000 1.044 115 V CA 0.136 62.475 62.300 0.064 0.000 1.095 115 V CB 0.839 32.696 31.823 0.057 0.000 0.952 115 V HN 0.415 nan 8.190 nan 0.000 0.485 116 L N 5.673 126.961 121.223 0.108 0.000 2.423 116 L HA 0.109 4.449 4.340 -0.000 0.000 0.249 116 L C 1.332 178.281 176.870 0.133 0.000 1.276 116 L CA -0.268 54.625 54.840 0.089 0.000 1.199 116 L CB 0.256 42.350 42.059 0.059 0.000 1.407 116 L HN 0.780 nan 8.230 nan 0.000 0.410 117 V N -2.075 117.912 119.914 0.121 0.000 2.867 117 V HA -0.184 3.936 4.120 -0.000 0.000 0.260 117 V C 1.856 178.014 176.094 0.107 0.000 1.099 117 V CA 1.220 63.614 62.300 0.157 0.000 1.122 117 V CB -0.484 31.396 31.823 0.095 0.000 0.708 117 V HN 0.565 nan 8.190 nan 0.000 0.490 118 E N 0.918 121.131 120.200 0.022 0.000 2.204 118 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 118 E C 1.821 178.348 176.600 -0.120 0.000 0.989 118 E CA 0.827 57.209 56.400 -0.030 0.000 0.824 118 E CB -0.509 29.168 29.700 -0.038 0.000 0.756 118 E HN 0.493 nan 8.360 nan 0.000 0.477 119 L N -0.642 120.421 121.223 -0.267 0.000 2.265 119 L HA -0.069 4.270 4.340 -0.000 0.000 0.215 119 L C 0.213 176.586 176.870 -0.829 0.000 1.117 119 L CA 1.272 55.718 54.840 -0.656 0.000 0.782 119 L CB -0.230 41.212 42.059 -1.028 0.000 0.914 119 L HN 0.063 nan 8.230 nan 0.000 0.441 120 F N -0.699 119.254 119.950 0.006 0.000 2.550 120 F HA 0.401 4.928 4.527 -0.000 0.000 0.348 120 F C -2.225 173.578 175.800 0.005 0.000 1.219 120 F CA -2.547 55.457 58.000 0.007 0.000 1.203 120 F CB 0.072 39.078 39.000 0.009 0.000 1.436 120 F HN -0.171 nan 8.300 nan 0.000 0.541 121 P HA 0.211 nan 4.420 nan 0.000 0.272 121 P C 0.405 177.752 177.300 0.077 0.000 1.230 121 P CA -0.067 63.074 63.100 0.068 0.000 0.788 121 P CB 0.691 32.409 31.700 0.030 0.000 0.949 122 R N -2.593 117.940 120.500 0.055 0.000 3.977 122 R HA -0.122 4.218 4.340 -0.000 0.000 0.428 122 R C 0.326 176.654 176.300 0.047 0.000 1.079 122 R CA 1.687 57.813 56.100 0.043 0.000 1.269 122 R CB -3.257 27.067 30.300 0.040 0.000 1.856 122 R HN 0.747 nan 8.270 nan 0.000 0.551 123 T N -2.282 112.313 114.554 0.069 0.000 2.925 123 T HA 0.830 5.180 4.350 -0.000 0.000 0.285 123 T C 0.063 174.783 174.700 0.033 0.000 1.021 123 T CA -0.178 61.956 62.100 0.058 0.000 1.042 123 T CB 2.683 71.603 68.868 0.087 0.000 1.037 123 T HN 0.348 nan 8.240 nan 0.000 0.481 124 A N 2.657 125.482 122.820 0.010 0.000 2.317 124 A HA 0.761 5.081 4.320 -0.000 0.000 0.327 124 A C -0.333 177.238 177.584 -0.022 0.000 1.178 124 A CA -1.042 50.992 52.037 -0.005 0.000 0.817 124 A CB 0.373 19.371 19.000 -0.003 0.000 1.189 124 A HN 0.910 nan 8.150 nan 0.000 0.489 125 I N 2.496 123.042 120.570 -0.040 0.000 2.382 125 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 125 I C -0.983 175.094 176.117 -0.066 0.000 1.002 125 I CA -0.625 60.640 61.300 -0.059 0.000 1.135 125 I CB 1.717 39.661 38.000 -0.093 0.000 1.288 125 I HN 0.515 nan 8.210 nan 0.000 0.448 126 D N 6.383 126.768 120.400 -0.025 0.000 2.225 126 D HA 0.345 4.985 4.640 -0.000 0.000 0.248 126 D C -0.477 175.709 176.300 -0.189 0.000 1.096 126 D CA -0.031 53.886 54.000 -0.138 0.000 0.863 126 D CB 2.353 43.228 40.800 0.125 0.000 1.156 126 D HN 0.043 nan 8.370 nan 0.000 0.450 127 V N 3.782 123.438 119.914 -0.429 0.000 2.409 127 V HA 0.366 4.485 4.120 -0.000 0.000 0.290 127 V C -0.632 175.216 176.094 -0.409 0.000 1.017 127 V CA -0.726 61.417 62.300 -0.262 0.000 0.841 127 V CB 0.528 32.266 31.823 -0.142 0.000 1.003 127 V HN 0.337 nan 8.190 nan 0.000 0.426 128 F N 2.108 122.111 119.950 0.088 0.000 2.458 128 F HA 0.677 5.204 4.527 -0.000 0.000 0.336 128 F C 0.602 176.439 175.800 0.063 0.000 1.114 128 F CA -0.408 57.640 58.000 0.079 0.000 0.987 128 F CB 2.343 41.402 39.000 0.099 0.000 1.130 128 F HN 0.289 nan 8.300 nan 0.000 0.458 129 T N 3.083 117.772 114.554 0.225 0.000 2.881 129 T HA 0.402 4.752 4.350 -0.000 0.000 0.290 129 T C -1.086 173.651 174.700 0.062 0.000 1.000 129 T CA -0.716 61.456 62.100 0.121 0.000 0.978 129 T CB 1.294 70.222 68.868 0.099 0.000 0.997 129 T HN 0.369 nan 8.240 nan 0.000 0.443 130 E N 2.766 122.982 120.200 0.026 0.000 2.241 130 E HA 0.374 4.724 4.350 -0.000 0.000 0.263 130 E C -0.963 175.593 176.600 -0.073 0.000 0.882 130 E CA -0.718 55.670 56.400 -0.020 0.000 0.769 130 E CB 2.254 31.980 29.700 0.042 0.000 1.185 130 E HN 0.408 nan 8.360 nan 0.000 0.415 131 I N 3.503 123.960 120.570 -0.188 0.000 2.352 131 I HA 0.061 4.231 4.170 -0.000 0.000 0.290 131 I C 1.340 177.405 176.117 -0.087 0.000 1.036 131 I CA 0.277 61.492 61.300 -0.142 0.000 1.336 131 I CB 0.647 38.516 38.000 -0.219 0.000 1.407 131 I HN 0.510 nan 8.210 nan 0.000 0.497 132 L N 5.090 126.318 121.223 0.009 0.000 2.408 132 L HA 0.239 4.579 4.340 -0.000 0.000 0.215 132 L C 0.246 177.184 176.870 0.114 0.000 1.081 132 L CA 0.347 55.241 54.840 0.089 0.000 0.840 132 L CB -0.167 41.974 42.059 0.137 0.000 1.002 132 L HN 0.556 nan 8.230 nan 0.000 0.468 133 Q N -0.134 119.710 119.800 0.073 0.000 2.271 133 Q HA 0.632 4.972 4.340 -0.000 0.000 0.268 133 Q C -1.093 174.934 176.000 0.045 0.000 1.021 133 Q CA -0.366 55.479 55.803 0.070 0.000 0.802 133 Q CB 2.779 31.566 28.738 0.080 0.000 1.282 133 Q HN 0.146 nan 8.270 nan 0.000 0.431 134 A N 1.578 124.417 122.820 0.032 0.000 2.290 134 A HA 0.555 4.875 4.320 -0.000 0.000 0.310 134 A C -0.523 177.085 177.584 0.039 0.000 1.202 134 A CA -0.187 51.869 52.037 0.031 0.000 0.837 134 A CB 0.559 19.569 19.000 0.016 0.000 1.139 134 A HN 0.769 nan 8.150 nan 0.000 0.509 135 D N 0.656 121.083 120.400 0.045 0.000 3.007 135 D HA 0.468 5.108 4.640 -0.000 0.000 0.363 135 D C -0.114 176.210 176.300 0.040 0.000 1.474 135 D CA 1.111 55.138 54.000 0.045 0.000 0.767 135 D CB 0.177 41.009 40.800 0.053 0.000 1.227 135 D HN 1.468 nan 8.370 nan 0.000 0.471 136 A N -0.663 122.177 122.820 0.032 0.000 2.435 136 A HA 0.354 4.674 4.320 -0.000 0.000 0.686 136 A C 1.290 178.889 177.584 0.024 0.000 0.138 136 A CA 0.600 52.650 52.037 0.021 0.000 0.024 136 A CB -1.274 17.735 19.000 0.016 0.000 3.974 136 A HN 1.413 nan 8.150 nan 0.000 0.548 137 G N 0.826 109.631 108.800 0.008 0.000 2.221 137 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.265 137 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.265 137 G C 1.133 176.043 174.900 0.017 0.000 1.041 137 G CA 1.319 46.417 45.100 -0.003 0.000 0.807 137 G HN 2.334 nan 8.290 nan 0.000 0.502 138 S N 0.126 115.860 115.700 0.058 0.000 2.382 138 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 138 S C 2.296 177.015 174.600 0.199 0.000 1.027 138 S CA 1.440 59.717 58.200 0.128 0.000 0.991 138 S CB -0.239 63.075 63.200 0.190 0.000 0.823 138 S HN 0.962 nan 8.310 nan 0.000 0.469 139 R N 1.501 122.067 120.500 0.110 0.000 2.148 139 R HA 0.054 4.394 4.340 -0.000 0.000 0.227 139 R C 1.818 178.108 176.300 -0.016 0.000 1.103 139 R CA 1.111 57.213 56.100 0.002 0.000 0.983 139 R CB -0.588 29.583 30.300 -0.214 0.000 0.874 139 R HN 0.371 nan 8.270 nan 0.000 0.451 140 L N 0.607 121.802 121.223 -0.048 0.000 2.202 140 L HA 0.016 4.356 4.340 -0.000 0.000 0.205 140 L C 2.444 179.199 176.870 -0.192 0.000 1.083 140 L CA 0.214 54.990 54.840 -0.106 0.000 0.790 140 L CB -0.064 41.931 42.059 -0.107 0.000 0.942 140 L HN -0.064 nan 8.230 nan 0.000 0.452 141 V N -0.747 119.063 119.914 -0.173 0.000 2.343 141 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 141 V C 2.736 178.719 176.094 -0.185 0.000 1.051 141 V CA 2.007 64.132 62.300 -0.293 0.000 1.036 141 V CB -0.484 31.295 31.823 -0.073 0.000 0.654 141 V HN 0.545 nan 8.190 nan 0.000 0.451 142 S N 0.232 115.922 115.700 -0.017 0.000 2.353 142 S HA -0.246 4.224 4.470 -0.000 0.000 0.222 142 S C 2.026 176.636 174.600 0.017 0.000 1.035 142 S CA 2.248 60.483 58.200 0.059 0.000 1.025 142 S CB -0.442 62.897 63.200 0.232 0.000 0.902 142 S HN 0.429 nan 8.310 nan 0.000 0.440 143 L N 1.218 122.430 121.223 -0.018 0.000 2.017 143 L HA 0.055 4.395 4.340 -0.000 0.000 0.208 143 L C 2.474 179.311 176.870 -0.056 0.000 1.073 143 L CA 2.108 56.929 54.840 -0.030 0.000 0.745 143 L CB -0.683 41.350 42.059 -0.044 0.000 0.894 143 L HN 0.424 nan 8.230 nan 0.000 0.432 144 M N -0.996 118.510 119.600 -0.157 0.000 2.132 144 M HA -0.156 4.323 4.480 -0.000 0.000 0.263 144 M C 2.338 178.637 176.300 -0.002 0.000 1.065 144 M CA 1.642 56.848 55.300 -0.157 0.000 1.122 144 M CB -0.635 31.666 32.600 -0.497 0.000 1.365 144 M HN 0.456 nan 8.290 nan 0.000 0.411 145 A N 0.790 123.610 122.820 -0.001 0.000 1.892 145 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 145 A C 2.387 180.029 177.584 0.098 0.000 1.188 145 A CA 2.377 54.502 52.037 0.148 0.000 0.631 145 A CB -1.128 17.953 19.000 0.136 0.000 0.822 145 A HN 0.520 nan 8.150 nan 0.000 0.447 146 A N -1.003 121.850 122.820 0.055 0.000 1.865 146 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 146 A C 2.509 180.116 177.584 0.037 0.000 1.191 146 A CA 2.427 54.488 52.037 0.040 0.000 0.623 146 A CB -1.228 17.787 19.000 0.025 0.000 0.826 146 A HN 0.638 nan 8.150 nan 0.000 0.444 147 S N -0.604 115.120 115.700 0.039 0.000 2.374 147 S HA -0.158 4.312 4.470 -0.000 0.000 0.227 147 S C 1.919 176.556 174.600 0.061 0.000 1.037 147 S CA 1.762 59.991 58.200 0.048 0.000 1.024 147 S CB -0.507 62.726 63.200 0.055 0.000 0.861 147 S HN 0.459 nan 8.310 nan 0.000 0.456 148 L N 0.816 122.091 121.223 0.085 0.000 2.072 148 L HA 0.040 4.380 4.340 -0.000 0.000 0.205 148 L C 2.913 179.817 176.870 0.055 0.000 1.079 148 L CA 1.047 55.938 54.840 0.085 0.000 0.752 148 L CB -0.653 41.483 42.059 0.130 0.000 0.906 148 L HN 0.380 nan 8.230 nan 0.000 0.436 149 A N 0.156 123.007 122.820 0.052 0.000 1.940 149 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 149 A C 2.279 179.860 177.584 -0.005 0.000 1.176 149 A CA 1.523 53.572 52.037 0.021 0.000 0.631 149 A CB -0.710 18.304 19.000 0.023 0.000 0.814 149 A HN 0.353 nan 8.150 nan 0.000 0.446 150 L N -0.989 120.235 121.223 0.002 0.000 2.056 150 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 150 L C 3.106 179.975 176.870 -0.001 0.000 1.078 150 L CA 1.063 55.897 54.840 -0.011 0.000 0.749 150 L CB -0.468 41.591 42.059 0.000 0.000 0.901 150 L HN 0.445 nan 8.230 nan 0.000 0.433 151 A N -0.335 122.496 122.820 0.018 0.000 1.930 151 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 151 A C 1.942 179.533 177.584 0.012 0.000 1.175 151 A CA 2.058 54.109 52.037 0.023 0.000 0.627 151 A CB -0.615 18.406 19.000 0.035 0.000 0.815 151 A HN 0.441 nan 8.150 nan 0.000 0.443 152 D N -0.108 120.296 120.400 0.007 0.000 2.144 152 D HA -0.017 4.622 4.640 -0.000 0.000 0.199 152 D C 1.863 178.152 176.300 -0.018 0.000 0.984 152 D CA 1.390 55.389 54.000 -0.002 0.000 0.834 152 D CB -0.179 40.620 40.800 -0.002 0.000 0.955 152 D HN 0.338 nan 8.370 nan 0.000 0.465 153 A N -0.764 122.036 122.820 -0.033 0.000 2.216 153 A HA 0.296 4.616 4.320 -0.000 0.000 0.214 153 A C 1.949 179.511 177.584 -0.037 0.000 1.160 153 A CA 1.345 53.351 52.037 -0.053 0.000 0.725 153 A CB -0.757 18.194 19.000 -0.082 0.000 0.784 153 A HN 0.516 nan 8.150 nan 0.000 0.472 154 G N -1.288 107.505 108.800 -0.012 0.000 2.143 154 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.249 154 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.249 154 G C 0.131 175.046 174.900 0.025 0.000 0.981 154 G CA 0.254 45.360 45.100 0.009 0.000 0.665 154 G HN 0.493 nan 8.290 nan 0.000 0.528 155 I N 2.576 123.147 120.570 0.003 0.000 2.471 155 I HA 0.276 4.446 4.170 -0.000 0.000 0.286 155 I C -1.608 174.559 176.117 0.084 0.000 1.079 155 I CA -1.886 59.426 61.300 0.021 0.000 1.398 155 I CB 0.953 38.918 38.000 -0.058 0.000 1.403 155 I HN -0.080 nan 8.210 nan 0.000 0.530 156 P HA 0.338 nan 4.420 nan 0.000 0.281 156 P C -0.938 176.428 177.300 0.110 0.000 1.252 156 P CA -0.265 62.909 63.100 0.123 0.000 0.778 156 P CB 0.806 32.584 31.700 0.129 0.000 0.895 157 M N 1.795 121.443 119.600 0.079 0.000 2.761 157 M HA 0.459 4.939 4.480 -0.000 0.000 0.305 157 M C 1.559 177.894 176.300 0.057 0.000 1.235 157 M CA -0.772 54.569 55.300 0.068 0.000 0.850 157 M CB 2.132 34.769 32.600 0.062 0.000 1.744 157 M HN 0.126 nan 8.290 nan 0.000 0.480 158 R N 0.093 120.621 120.500 0.048 0.000 2.092 158 R HA 0.010 4.350 4.340 -0.000 0.000 0.231 158 R C -0.149 176.180 176.300 0.048 0.000 1.119 158 R CA 1.125 57.249 56.100 0.039 0.000 0.970 158 R CB 0.002 30.319 30.300 0.027 0.000 0.864 158 R HN 0.580 nan 8.270 nan 0.000 0.440 159 D N -2.226 118.208 120.400 0.057 0.000 2.671 159 D HA 0.241 4.880 4.640 -0.000 0.000 0.273 159 D C -1.285 175.079 176.300 0.107 0.000 1.264 159 D CA -0.611 53.441 54.000 0.086 0.000 0.788 159 D CB 1.029 41.854 40.800 0.041 0.000 1.324 159 D HN -0.180 nan 8.370 nan 0.000 0.424 160 L N 1.066 122.405 121.223 0.193 0.000 2.452 160 L HA 0.422 4.762 4.340 -0.000 0.000 0.267 160 L C 0.233 177.192 176.870 0.148 0.000 1.188 160 L CA -0.415 54.543 54.840 0.196 0.000 0.821 160 L CB 0.513 42.741 42.059 0.282 0.000 1.102 160 L HN 0.336 nan 8.230 nan 0.000 0.470 161 I N 1.789 122.422 120.570 0.106 0.000 2.354 161 I HA 0.505 4.675 4.170 -0.000 0.000 0.292 161 I C -0.039 176.119 176.117 0.068 0.000 0.989 161 I CA -0.192 61.141 61.300 0.054 0.000 1.188 161 I CB 1.659 39.673 38.000 0.024 0.000 1.342 161 I HN 0.592 nan 8.210 nan 0.000 0.457 162 A N 4.513 127.359 122.820 0.044 0.000 2.401 162 A HA 0.969 5.289 4.320 -0.000 0.000 0.310 162 A C -0.394 177.187 177.584 -0.005 0.000 1.075 162 A CA -0.561 51.506 52.037 0.049 0.000 0.746 162 A CB 1.810 20.885 19.000 0.124 0.000 1.277 162 A HN 0.829 nan 8.150 nan 0.000 0.425 163 G N -0.395 108.387 108.800 -0.030 0.000 2.720 163 G HA2 0.702 4.662 3.960 -0.000 0.000 0.295 163 G HA3 0.702 4.662 3.960 -0.000 0.000 0.295 163 G C -1.185 173.689 174.900 -0.043 0.000 1.437 163 G CA 0.110 45.185 45.100 -0.041 0.000 0.886 163 G HN 1.800 nan 8.290 nan 0.000 0.509 164 V N -1.401 118.493 119.914 -0.032 0.000 2.962 164 V HA 0.926 5.046 4.120 -0.000 0.000 0.313 164 V C 0.337 176.406 176.094 -0.042 0.000 1.099 164 V CA -1.050 61.236 62.300 -0.024 0.000 0.971 164 V CB 1.424 33.246 31.823 -0.001 0.000 1.028 164 V HN 1.705 nan 8.190 nan 0.000 0.430 165 A N 2.225 125.025 122.820 -0.033 0.000 2.320 165 A HA 0.758 5.078 4.320 -0.000 0.000 0.287 165 A C -0.346 177.223 177.584 -0.024 0.000 1.181 165 A CA -0.438 51.573 52.037 -0.043 0.000 0.831 165 A CB 0.962 19.943 19.000 -0.032 0.000 1.102 165 A HN 1.406 nan 8.150 nan 0.000 0.513 166 V N 2.428 122.321 119.914 -0.034 0.000 2.815 166 V HA 0.923 5.043 4.120 -0.000 0.000 0.314 166 V C 0.469 176.561 176.094 -0.003 0.000 1.064 166 V CA 0.654 62.949 62.300 -0.007 0.000 0.952 166 V CB 2.105 33.931 31.823 0.005 0.000 1.020 166 V HN 1.438 nan 8.190 nan 0.000 0.439 167 G N 3.624 112.434 108.800 0.016 0.000 2.663 167 G HA2 0.513 4.473 3.960 -0.000 0.000 0.299 167 G HA3 0.513 4.473 3.960 -0.000 0.000 0.299 167 G C -1.825 173.097 174.900 0.037 0.000 1.372 167 G CA -0.735 44.379 45.100 0.024 0.000 0.781 167 G HN 0.691 nan 8.290 nan 0.000 0.491 168 K N -0.102 120.323 120.400 0.042 0.000 2.413 168 K HA 0.666 4.986 4.320 -0.000 0.000 0.257 168 K C 0.543 177.173 176.600 0.051 0.000 0.946 168 K CA -0.320 55.995 56.287 0.047 0.000 0.823 168 K CB 1.734 34.264 32.500 0.050 0.000 1.109 168 K HN 0.581 nan 8.250 nan 0.000 0.427 169 A N 3.107 125.957 122.820 0.050 0.000 2.901 169 A HA 0.133 4.453 4.320 -0.000 0.000 0.212 169 A C 0.089 177.707 177.584 0.057 0.000 2.026 169 A CA 0.471 52.544 52.037 0.059 0.000 0.806 169 A CB -0.126 18.905 19.000 0.052 0.000 1.353 169 A HN 0.714 nan 8.150 nan 0.000 0.496 170 D N -0.381 120.045 120.400 0.043 0.000 3.139 170 D HA 0.420 5.060 4.640 -0.000 0.000 0.268 170 D C 0.766 177.084 176.300 0.031 0.000 1.322 170 D CA 0.921 54.942 54.000 0.035 0.000 0.940 170 D CB -0.045 40.768 40.800 0.022 0.000 1.050 170 D HN 0.779 nan 8.370 nan 0.000 0.503 171 G N -0.339 108.483 108.800 0.037 0.000 2.184 171 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.264 171 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.264 171 G C 0.422 175.342 174.900 0.033 0.000 0.975 171 G CA 0.163 45.283 45.100 0.034 0.000 0.642 171 G HN 0.375 nan 8.290 nan 0.000 0.536 172 V N 1.569 121.503 119.914 0.033 0.000 2.427 172 V HA 0.550 4.670 4.120 -0.000 0.000 0.286 172 V C 0.905 177.020 176.094 0.035 0.000 1.034 172 V CA -0.772 61.547 62.300 0.031 0.000 0.893 172 V CB 1.709 33.549 31.823 0.027 0.000 0.982 172 V HN 0.299 nan 8.190 nan 0.000 0.452 173 I N 6.297 126.888 120.570 0.034 0.000 2.471 173 I HA 0.330 4.500 4.170 -0.000 0.000 0.286 173 I C 0.055 176.191 176.117 0.032 0.000 1.079 173 I CA 0.376 61.698 61.300 0.036 0.000 1.398 173 I CB 0.493 38.515 38.000 0.037 0.000 1.403 173 I HN 0.587 nan 8.210 nan 0.000 0.530 174 I N 4.638 125.227 120.570 0.033 0.000 2.785 174 I HA 0.619 4.789 4.170 -0.000 0.000 0.302 174 I C -1.224 174.911 176.117 0.030 0.000 1.069 174 I CA -1.160 60.159 61.300 0.032 0.000 1.045 174 I CB 2.072 40.094 38.000 0.036 0.000 1.236 174 I HN 0.329 nan 8.210 nan 0.000 0.429 175 L N 3.747 124.990 121.223 0.032 0.000 2.317 175 L HA 0.575 4.915 4.340 -0.000 0.000 0.281 175 L C -0.727 176.166 176.870 0.038 0.000 1.024 175 L CA 0.376 55.235 54.840 0.032 0.000 0.810 175 L CB 1.140 43.219 42.059 0.034 0.000 1.240 175 L HN 0.829 nan 8.230 nan 0.000 0.427 176 D N 3.484 123.904 120.400 0.033 0.000 4.621 176 D HA -0.178 4.462 4.640 -0.000 0.000 0.241 176 D C -1.154 175.170 176.300 0.040 0.000 1.065 176 D CA 0.697 54.720 54.000 0.039 0.000 1.247 176 D CB -0.184 40.652 40.800 0.059 0.000 0.793 176 D HN 0.519 nan 8.370 nan 0.000 0.391 177 L N 2.761 124.003 121.223 0.030 0.000 2.418 177 L HA 0.326 4.666 4.340 -0.000 0.000 0.265 177 L C 1.543 178.438 176.870 0.041 0.000 1.143 177 L CA -0.474 54.386 54.840 0.034 0.000 0.809 177 L CB 0.647 42.719 42.059 0.022 0.000 1.124 177 L HN 0.389 nan 8.230 nan 0.000 0.456 178 N N 0.716 119.445 118.700 0.049 0.000 2.424 178 N HA -0.028 4.712 4.740 -0.000 0.000 0.257 178 N C 0.894 176.434 175.510 0.049 0.000 1.250 178 N CA -0.616 52.467 53.050 0.055 0.000 0.946 178 N CB 1.114 39.641 38.487 0.067 0.000 1.175 178 N HN 0.578 nan 8.380 nan 0.000 0.477 179 E N 0.549 120.778 120.200 0.049 0.000 2.070 179 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 179 E C 1.378 178.009 176.600 0.052 0.000 1.004 179 E CA 1.788 58.212 56.400 0.040 0.000 0.805 179 E CB -0.266 29.461 29.700 0.045 0.000 0.744 179 E HN 0.611 nan 8.360 nan 0.000 0.451 180 T N 0.814 115.428 114.554 0.100 0.000 2.708 180 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 180 T C 1.764 176.587 174.700 0.205 0.000 1.037 180 T CA 1.511 63.726 62.100 0.192 0.000 1.146 180 T CB -0.187 68.797 68.868 0.194 0.000 0.865 180 T HN 0.269 nan 8.240 nan 0.000 0.435 181 E N 0.652 120.930 120.200 0.130 0.000 2.150 181 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 181 E C 2.083 178.726 176.600 0.072 0.000 0.985 181 E CA 0.637 57.106 56.400 0.115 0.000 0.814 181 E CB -0.041 29.707 29.700 0.080 0.000 0.752 181 E HN 0.337 nan 8.360 nan 0.000 0.466 182 D N 0.388 120.805 120.400 0.030 0.000 2.144 182 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 182 D C 1.890 178.148 176.300 -0.070 0.000 0.984 182 D CA 0.943 54.933 54.000 -0.016 0.000 0.834 182 D CB 0.111 40.895 40.800 -0.027 0.000 0.955 182 D HN 0.153 nan 8.370 nan 0.000 0.465 183 M N -1.577 117.948 119.600 -0.126 0.000 2.236 183 M HA -0.080 4.400 4.480 -0.000 0.000 0.266 183 M C 1.124 177.121 176.300 -0.504 0.000 1.070 183 M CA 1.405 56.476 55.300 -0.381 0.000 1.137 183 M CB 0.135 32.408 32.600 -0.544 0.000 1.378 183 M HN 0.028 nan 8.290 nan 0.000 0.426 184 W N -0.653 120.651 121.300 0.006 0.000 2.940 184 W HA 0.387 5.047 4.660 -0.000 0.000 0.297 184 W C 1.111 177.635 176.519 0.007 0.000 1.149 184 W CA -0.365 56.984 57.345 0.006 0.000 1.564 184 W CB -0.217 29.248 29.460 0.007 0.000 1.010 184 W HN 0.099 nan 8.180 nan 0.000 0.578 185 G N 0.795 109.707 108.800 0.186 0.000 2.569 185 G HA2 0.107 4.067 3.960 -0.000 0.000 0.249 185 G HA3 0.107 4.067 3.960 -0.000 0.000 0.249 185 G C 0.316 175.263 174.900 0.077 0.000 1.216 185 G CA -0.264 44.907 45.100 0.119 0.000 0.845 185 G HN 0.119 nan 8.290 nan 0.000 0.568 186 E N -0.002 120.238 120.200 0.067 0.000 2.204 186 E HA 0.194 4.544 4.350 -0.000 0.000 0.195 186 E C 1.136 177.755 176.600 0.032 0.000 0.990 186 E CA 1.371 57.800 56.400 0.049 0.000 0.821 186 E CB 0.142 29.870 29.700 0.048 0.000 0.750 186 E HN 0.588 nan 8.360 nan 0.000 0.477 187 A N 0.456 123.294 122.820 0.031 0.000 2.520 187 A HA 0.532 4.852 4.320 -0.000 0.000 0.298 187 A C -1.735 175.854 177.584 0.009 0.000 1.051 187 A CA -0.771 51.278 52.037 0.020 0.000 0.690 187 A CB 1.618 20.638 19.000 0.035 0.000 1.281 187 A HN -0.024 nan 8.150 nan 0.000 0.402 188 D N 1.338 121.733 120.400 -0.010 0.000 2.686 188 D HA 0.481 5.121 4.640 -0.000 0.000 0.249 188 D C -0.940 175.328 176.300 -0.053 0.000 1.260 188 D CA -0.001 53.983 54.000 -0.027 0.000 0.910 188 D CB 1.045 41.825 40.800 -0.033 0.000 1.323 188 D HN 0.480 nan 8.370 nan 0.000 0.561 189 M N 5.733 125.290 119.600 -0.073 0.000 1.986 189 M HA 0.377 4.857 4.480 -0.000 0.000 0.247 189 M C -2.729 173.447 176.300 -0.206 0.000 0.851 189 M CA -1.823 53.388 55.300 -0.148 0.000 0.785 189 M CB 1.645 34.167 32.600 -0.129 0.000 1.554 189 M HN 0.092 nan 8.290 nan 0.000 0.361 190 P HA 0.189 nan 4.420 nan 0.000 0.267 190 P C -1.078 176.043 177.300 -0.298 0.000 1.205 190 P CA 0.437 63.423 63.100 -0.188 0.000 0.765 190 P CB 0.640 32.255 31.700 -0.141 0.000 0.828 191 I N 1.915 122.358 120.570 -0.212 0.000 2.571 191 I HA 0.564 4.734 4.170 -0.000 0.000 0.289 191 I C -0.352 175.745 176.117 -0.033 0.000 1.115 191 I CA -0.862 60.339 61.300 -0.164 0.000 1.045 191 I CB 2.297 40.230 38.000 -0.111 0.000 1.238 191 I HN 0.291 nan 8.210 nan 0.000 0.424 192 A N 7.555 130.386 122.820 0.019 0.000 2.401 192 A HA 0.984 5.304 4.320 -0.000 0.000 0.310 192 A C -0.807 176.805 177.584 0.047 0.000 1.075 192 A CA -0.607 51.440 52.037 0.016 0.000 0.746 192 A CB 1.968 20.965 19.000 -0.005 0.000 1.277 192 A HN 0.696 nan 8.150 nan 0.000 0.425 193 M N 1.587 121.193 119.600 0.010 0.000 2.550 193 M HA 0.413 4.893 4.480 -0.000 0.000 0.292 193 M C -0.983 175.281 176.300 -0.060 0.000 1.221 193 M CA -0.250 55.043 55.300 -0.012 0.000 0.873 193 M CB 2.342 34.919 32.600 -0.040 0.000 1.727 193 M HN 0.691 nan 8.290 nan 0.000 0.459 194 M N 2.892 122.451 119.600 -0.070 0.000 2.435 194 M HA 0.213 4.693 4.480 -0.000 0.000 0.344 194 M C -1.869 174.298 176.300 -0.221 0.000 1.329 194 M CA -1.557 53.671 55.300 -0.119 0.000 1.320 194 M CB 0.365 32.932 32.600 -0.055 0.000 1.309 194 M HN 0.222 nan 8.290 nan 0.000 0.451 195 P HA -0.069 nan 4.420 nan 0.000 0.217 195 P C 1.127 178.205 177.300 -0.371 0.000 1.150 195 P CA 1.187 64.004 63.100 -0.471 0.000 0.832 195 P CB 0.272 31.483 31.700 -0.815 0.000 0.787 196 S N -0.655 114.804 115.700 -0.401 0.000 2.399 196 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 196 S C 1.586 176.136 174.600 -0.083 0.000 1.022 196 S CA 1.045 59.160 58.200 -0.142 0.000 0.983 196 S CB -0.885 62.311 63.200 -0.006 0.000 0.803 196 S HN 0.139 nan 8.310 nan 0.000 0.480 197 L N 0.853 122.022 121.223 -0.089 0.000 2.592 197 L HA 0.238 4.578 4.340 -0.000 0.000 0.227 197 L C -0.022 176.817 176.870 -0.051 0.000 1.127 197 L CA -0.041 54.769 54.840 -0.050 0.000 0.884 197 L CB -0.658 41.381 42.059 -0.032 0.000 1.065 197 L HN 0.268 nan 8.230 nan 0.000 0.457 198 N N 0.779 119.432 118.700 -0.077 0.000 2.725 198 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 198 N C -0.470 175.023 175.510 -0.027 0.000 1.031 198 N CA 0.168 53.181 53.050 -0.063 0.000 0.720 198 N CB -0.469 37.985 38.487 -0.056 0.000 0.930 198 N HN 0.297 nan 8.380 nan 0.000 0.543 199 Q N 0.583 120.368 119.800 -0.025 0.000 2.333 199 Q HA 0.389 4.729 4.340 -0.000 0.000 0.268 199 Q C -0.478 175.542 176.000 0.033 0.000 1.007 199 Q CA -0.572 55.235 55.803 0.006 0.000 0.810 199 Q CB 2.164 30.900 28.738 -0.004 0.000 1.264 199 Q HN 0.097 nan 8.270 nan 0.000 0.452 200 V N 2.646 122.605 119.914 0.076 0.000 2.488 200 V HA 0.163 4.283 4.120 -0.000 0.000 0.277 200 V C 1.054 177.202 176.094 0.091 0.000 1.046 200 V CA 0.240 62.617 62.300 0.128 0.000 0.986 200 V CB 1.162 33.114 31.823 0.216 0.000 0.989 200 V HN 0.829 nan 8.190 nan 0.000 0.475 201 T N 4.322 118.928 114.554 0.086 0.000 3.056 201 T HA 0.305 4.654 4.350 -0.000 0.000 0.241 201 T C 0.171 174.908 174.700 0.060 0.000 1.006 201 T CA 0.379 62.511 62.100 0.053 0.000 1.115 201 T CB 0.174 69.061 68.868 0.031 0.000 0.939 201 T HN 0.414 nan 8.240 nan 0.000 0.462 202 L N 0.868 122.140 121.223 0.081 0.000 2.408 202 L HA 0.709 5.049 4.340 -0.000 0.000 0.268 202 L C -2.102 174.858 176.870 0.150 0.000 0.986 202 L CA -1.079 53.806 54.840 0.075 0.000 0.820 202 L CB 2.321 44.386 42.059 0.009 0.000 1.303 202 L HN 0.169 nan 8.230 nan 0.000 0.411 203 F N 3.680 123.619 119.950 -0.019 0.000 2.689 203 F HA 0.483 5.010 4.527 -0.000 0.000 0.332 203 F C -1.183 174.596 175.800 -0.034 0.000 1.209 203 F CA -0.094 57.895 58.000 -0.019 0.000 1.028 203 F CB 1.627 40.612 39.000 -0.024 0.000 1.291 203 F HN 0.478 nan 8.300 nan 0.000 0.500 204 Q N 5.457 125.173 119.800 -0.140 0.000 2.345 204 Q HA 0.625 4.965 4.340 -0.000 0.000 0.275 204 Q C -2.006 173.916 176.000 -0.130 0.000 1.063 204 Q CA -1.191 54.587 55.803 -0.041 0.000 0.819 204 Q CB 3.560 32.260 28.738 -0.064 0.000 1.356 204 Q HN 0.652 nan 8.270 nan 0.000 0.418 205 L N 2.159 123.368 121.223 -0.024 0.000 2.381 205 L HA 0.564 4.904 4.340 -0.000 0.000 0.274 205 L C -1.747 175.107 176.870 -0.026 0.000 0.988 205 L CA -0.112 54.708 54.840 -0.033 0.000 0.824 205 L CB 1.776 43.849 42.059 0.023 0.000 1.263 205 L HN 0.748 nan 8.230 nan 0.000 0.410 206 N N 3.647 122.326 118.700 -0.035 0.000 2.354 206 N HA 0.937 5.676 4.740 -0.000 0.000 0.287 206 N C -0.097 175.399 175.510 -0.022 0.000 1.016 206 N CA -0.132 52.900 53.050 -0.031 0.000 0.871 206 N CB 2.181 40.644 38.487 -0.041 0.000 1.299 206 N HN 1.024 nan 8.380 nan 0.000 0.482 207 G N 0.191 108.980 108.800 -0.017 0.000 2.297 207 G HA2 0.127 4.087 3.960 -0.000 0.000 0.209 207 G HA3 0.127 4.087 3.960 -0.000 0.000 0.209 207 G C -1.468 173.432 174.900 -0.000 0.000 1.267 207 G CA -0.591 44.505 45.100 -0.006 0.000 1.127 207 G HN 0.766 nan 8.290 nan 0.000 0.498 208 S N -0.408 115.299 115.700 0.012 0.000 2.547 208 S HA 0.840 5.310 4.470 -0.000 0.000 0.281 208 S C -0.502 174.116 174.600 0.031 0.000 1.118 208 S CA -0.346 57.863 58.200 0.014 0.000 0.947 208 S CB 1.091 64.300 63.200 0.014 0.000 1.053 208 S HN 0.705 nan 8.310 nan 0.000 0.482 209 M N 2.590 122.210 119.600 0.034 0.000 2.413 209 M HA 0.273 4.753 4.480 -0.000 0.000 0.287 209 M C -0.472 175.864 176.300 0.060 0.000 1.186 209 M CA -0.608 54.731 55.300 0.065 0.000 0.927 209 M CB 2.498 35.166 32.600 0.115 0.000 1.715 209 M HN 0.740 nan 8.290 nan 0.000 0.478 210 T N -0.760 113.838 114.554 0.074 0.000 2.913 210 T HA 0.332 4.682 4.350 -0.000 0.000 0.297 210 T C -2.175 172.600 174.700 0.124 0.000 1.029 210 T CA -1.323 60.820 62.100 0.071 0.000 1.104 210 T CB 0.747 69.652 68.868 0.062 0.000 0.964 210 T HN 0.356 nan 8.240 nan 0.000 0.532 211 P HA -0.150 nan 4.420 nan 0.000 0.218 211 P C 0.932 178.392 177.300 0.266 0.000 1.152 211 P CA 1.224 64.439 63.100 0.192 0.000 0.857 211 P CB 0.038 31.805 31.700 0.112 0.000 0.787 212 D N -0.490 120.004 120.400 0.157 0.000 2.078 212 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 212 D C 1.909 178.281 176.300 0.120 0.000 0.990 212 D CA 1.184 55.256 54.000 0.120 0.000 0.827 212 D CB -0.826 40.021 40.800 0.078 0.000 0.975 212 D HN 0.312 nan 8.370 nan 0.000 0.451 213 E N -0.135 120.138 120.200 0.123 0.000 2.130 213 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 213 E C 1.952 178.642 176.600 0.150 0.000 0.998 213 E CA 0.648 57.115 56.400 0.113 0.000 0.806 213 E CB -0.298 29.465 29.700 0.104 0.000 0.738 213 E HN 0.277 nan 8.360 nan 0.000 0.459 214 F N 1.781 121.769 119.950 0.062 0.000 2.069 214 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 214 F C 2.194 178.076 175.800 0.137 0.000 1.113 214 F CA 1.638 59.683 58.000 0.076 0.000 1.214 214 F CB -0.132 38.895 39.000 0.045 0.000 0.978 214 F HN -0.242 nan 8.300 nan 0.000 0.474 215 R N -0.180 120.170 120.500 -0.250 0.000 2.115 215 R HA -0.119 4.220 4.340 -0.000 0.000 0.230 215 R C 2.332 178.590 176.300 -0.070 0.000 1.111 215 R CA 1.589 57.530 56.100 -0.264 0.000 0.976 215 R CB -0.263 30.005 30.300 -0.054 0.000 0.870 215 R HN 0.490 nan 8.270 nan 0.000 0.445 216 Q N -0.387 119.403 119.800 -0.016 0.000 2.016 216 Q HA -0.083 4.256 4.340 -0.000 0.000 0.200 216 Q C 2.212 178.220 176.000 0.012 0.000 0.978 216 Q CA 1.602 57.407 55.803 0.003 0.000 0.833 216 Q CB -0.160 28.591 28.738 0.021 0.000 0.895 216 Q HN 0.334 nan 8.270 nan 0.000 0.427 217 A N 0.681 123.520 122.820 0.032 0.000 1.948 217 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 217 A C 1.899 179.538 177.584 0.091 0.000 1.177 217 A CA 1.393 53.461 52.037 0.052 0.000 0.636 217 A CB -0.849 18.191 19.000 0.067 0.000 0.815 217 A HN 0.443 nan 8.150 nan 0.000 0.449 218 F N 1.419 121.277 119.950 -0.154 0.000 2.095 218 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 218 F C 1.793 177.537 175.800 -0.093 0.000 1.104 218 F CA 1.807 59.718 58.000 -0.150 0.000 1.232 218 F CB -0.577 38.219 39.000 -0.340 0.000 0.987 218 F HN 0.279 nan 8.300 nan 0.000 0.475 219 D N 0.104 120.427 120.400 -0.128 0.000 2.117 219 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 219 D C 2.330 178.555 176.300 -0.124 0.000 0.987 219 D CA 1.223 55.106 54.000 -0.195 0.000 0.829 219 D CB -0.625 40.105 40.800 -0.116 0.000 0.961 219 D HN 0.320 nan 8.370 nan 0.000 0.460 220 L N 0.951 122.142 121.223 -0.054 0.000 2.056 220 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 220 L C 2.168 179.024 176.870 -0.024 0.000 1.078 220 L CA 1.667 56.491 54.840 -0.027 0.000 0.749 220 L CB -0.778 41.281 42.059 -0.001 0.000 0.901 220 L HN -0.034 nan 8.230 nan 0.000 0.433 221 A N -0.905 121.910 122.820 -0.007 0.000 1.917 221 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 221 A C 2.259 179.826 177.584 -0.028 0.000 1.182 221 A CA 2.317 54.358 52.037 0.006 0.000 0.633 221 A CB -1.248 17.793 19.000 0.068 0.000 0.819 221 A HN 0.333 nan 8.150 nan 0.000 0.448 222 V N -0.057 119.803 119.914 -0.090 0.000 2.255 222 V HA -0.321 3.798 4.120 -0.000 0.000 0.247 222 V C 2.457 178.508 176.094 -0.072 0.000 1.051 222 V CA 2.491 64.722 62.300 -0.115 0.000 1.018 222 V CB -0.787 30.912 31.823 -0.207 0.000 0.641 222 V HN 0.569 nan 8.190 nan 0.000 0.445 223 K N 0.156 120.518 120.400 -0.064 0.000 2.074 223 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 223 K C 2.228 178.818 176.600 -0.017 0.000 1.048 223 K CA 1.662 57.928 56.287 -0.036 0.000 0.926 223 K CB -0.766 31.717 32.500 -0.028 0.000 0.713 223 K HN 0.582 nan 8.250 nan 0.000 0.444 224 G N 1.394 110.187 108.800 -0.011 0.000 2.453 224 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.215 224 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.215 224 G C 1.502 176.400 174.900 -0.004 0.000 1.201 224 G CA 0.918 46.018 45.100 0.001 0.000 0.784 224 G HN 0.165 nan 8.290 nan 0.000 0.545 225 I N 1.296 121.863 120.570 -0.005 0.000 2.185 225 I HA -0.263 3.907 4.170 -0.000 0.000 0.246 225 I C 2.527 178.662 176.117 0.031 0.000 1.088 225 I CA 1.115 62.418 61.300 0.004 0.000 1.347 225 I CB -0.186 37.803 38.000 -0.019 0.000 1.041 225 I HN 0.114 nan 8.210 nan 0.000 0.415 226 N N 0.792 119.500 118.700 0.014 0.000 2.142 226 N HA -0.115 4.624 4.740 -0.000 0.000 0.186 226 N C 1.894 177.440 175.510 0.060 0.000 1.023 226 N CA 1.413 54.496 53.050 0.055 0.000 0.852 226 N CB -0.318 38.181 38.487 0.019 0.000 0.998 226 N HN 0.371 nan 8.380 nan 0.000 0.424 227 I N 1.057 121.621 120.570 -0.009 0.000 2.226 227 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 227 I C 1.994 178.023 176.117 -0.147 0.000 1.100 227 I CA 0.899 62.144 61.300 -0.092 0.000 1.374 227 I CB -0.223 37.702 38.000 -0.125 0.000 1.057 227 I HN 0.023 nan 8.210 nan 0.000 0.413 228 I N -0.378 120.146 120.570 -0.077 0.000 2.226 228 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 228 I C 2.623 178.771 176.117 0.052 0.000 1.100 228 I CA 1.451 62.735 61.300 -0.027 0.000 1.374 228 I CB -0.547 37.494 38.000 0.068 0.000 1.057 228 I HN 0.203 nan 8.210 nan 0.000 0.413 229 Y N 2.350 122.628 120.300 -0.037 0.000 2.207 229 Y HA -0.271 4.279 4.550 -0.000 0.000 0.287 229 Y C 2.362 178.242 175.900 -0.032 0.000 1.156 229 Y CA 1.538 59.628 58.100 -0.018 0.000 1.182 229 Y CB -0.498 37.952 38.460 -0.017 0.000 0.979 229 Y HN 0.213 nan 8.280 nan 0.000 0.521 230 N N 0.182 118.810 118.700 -0.121 0.000 2.244 230 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 230 N C 1.866 177.260 175.510 -0.194 0.000 1.016 230 N CA 1.549 54.480 53.050 -0.198 0.000 0.866 230 N CB -0.340 38.079 38.487 -0.113 0.000 0.980 230 N HN 0.419 nan 8.380 nan 0.000 0.430 231 L N 1.197 122.314 121.223 -0.177 0.000 2.156 231 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 231 L C 2.139 178.921 176.870 -0.147 0.000 1.095 231 L CA 0.883 55.618 54.840 -0.175 0.000 0.770 231 L CB -0.320 41.604 42.059 -0.225 0.000 0.914 231 L HN 0.108 nan 8.230 nan 0.000 0.439 232 E N 0.088 120.220 120.200 -0.113 0.000 2.051 232 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 232 E C 2.371 178.893 176.600 -0.131 0.000 0.991 232 E CA 0.839 57.197 56.400 -0.069 0.000 0.799 232 E CB -0.049 29.664 29.700 0.023 0.000 0.748 232 E HN 0.335 nan 8.360 nan 0.000 0.449 233 R N 0.674 121.025 120.500 -0.248 0.000 2.091 233 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 233 R C 2.298 178.516 176.300 -0.136 0.000 1.136 233 R CA 1.363 57.326 56.100 -0.228 0.000 0.959 233 R CB -0.191 29.919 30.300 -0.317 0.000 0.856 233 R HN 0.098 nan 8.270 nan 0.000 0.437 234 E N 0.636 120.758 120.200 -0.131 0.000 2.047 234 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 234 E C 1.718 178.274 176.600 -0.073 0.000 0.987 234 E CA 1.594 57.938 56.400 -0.093 0.000 0.799 234 E CB -0.226 29.416 29.700 -0.097 0.000 0.752 234 E HN 0.283 nan 8.360 nan 0.000 0.449 235 A N 0.167 122.937 122.820 -0.084 0.000 2.024 235 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 235 A C 2.125 179.694 177.584 -0.025 0.000 1.164 235 A CA 1.335 53.336 52.037 -0.060 0.000 0.643 235 A CB -0.595 18.358 19.000 -0.079 0.000 0.806 235 A HN 0.343 nan 8.150 nan 0.000 0.451 236 L N -0.682 120.521 121.223 -0.034 0.000 2.044 236 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 236 L C 2.352 179.215 176.870 -0.013 0.000 1.075 236 L CA 2.098 56.927 54.840 -0.018 0.000 0.747 236 L CB -0.474 41.568 42.059 -0.028 0.000 0.903 236 L HN 0.300 nan 8.230 nan 0.000 0.435 237 K N -1.040 119.347 120.400 -0.022 0.000 2.001 237 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 237 K C 1.876 178.475 176.600 -0.001 0.000 1.048 237 K CA 1.625 57.904 56.287 -0.014 0.000 0.932 237 K CB -0.195 32.291 32.500 -0.022 0.000 0.715 237 K HN 0.402 nan 8.250 nan 0.000 0.437 238 S N -0.426 115.275 115.700 0.002 0.000 2.540 238 S HA 0.205 4.675 4.470 -0.000 0.000 0.218 238 S C 0.518 175.150 174.600 0.053 0.000 0.977 238 S CA -0.045 58.169 58.200 0.024 0.000 0.918 238 S CB 0.400 63.614 63.200 0.024 0.000 0.806 238 S HN 0.156 nan 8.310 nan 0.000 0.496 239 K N -1.003 119.424 120.400 0.044 0.000 3.548 239 K HA -0.211 4.108 4.320 -0.000 0.000 0.310 239 K C -0.715 175.977 176.600 0.154 0.000 1.282 239 K CA 1.709 58.037 56.287 0.068 0.000 1.008 239 K CB -1.717 30.813 32.500 0.051 0.000 1.265 239 K HN 0.722 nan 8.250 nan 0.000 0.430 240 Y N -1.087 119.193 120.300 -0.034 0.000 2.399 240 Y HA 0.533 5.083 4.550 -0.000 0.000 0.327 240 Y C -1.514 174.361 175.900 -0.042 0.000 1.111 240 Y CA -1.142 56.935 58.100 -0.038 0.000 1.047 240 Y CB 1.740 40.183 38.460 -0.027 0.000 1.259 240 Y HN -0.233 nan 8.280 nan 0.000 0.434 241 V N 5.888 125.434 119.914 -0.612 0.000 2.733 241 V HA 0.490 4.610 4.120 -0.000 0.000 0.306 241 V C -1.072 174.681 176.094 -0.569 0.000 1.084 241 V CA -0.802 61.210 62.300 -0.480 0.000 0.905 241 V CB 2.155 33.818 31.823 -0.267 0.000 1.010 241 V HN 0.772 nan 8.190 nan 0.000 0.424 242 E N 3.240 123.204 120.200 -0.393 0.000 2.256 242 E HA 0.674 5.024 4.350 -0.000 0.000 0.267 242 E C -1.697 174.901 176.600 -0.004 0.000 0.892 242 E CA -0.633 55.638 56.400 -0.215 0.000 0.775 242 E CB 3.022 32.603 29.700 -0.199 0.000 1.207 242 E HN 0.526 nan 8.360 nan 0.000 0.420 243 F N 1.321 121.188 119.950 -0.138 0.000 2.831 243 F HA 0.435 4.962 4.527 -0.000 0.000 0.346 243 F C -0.562 175.206 175.800 -0.055 0.000 1.224 243 F CA -0.608 57.339 58.000 -0.088 0.000 1.048 243 F CB 0.443 39.393 39.000 -0.083 0.000 1.339 243 F HN 0.392 nan 8.300 nan 0.000 0.514 244 K N 4.567 124.651 120.400 -0.526 0.000 2.401 244 K HA 0.264 4.584 4.320 -0.000 0.000 0.278 244 K C 0.155 176.224 176.600 -0.885 0.000 1.018 244 K CA -0.250 55.738 56.287 -0.498 0.000 0.981 244 K CB -0.027 32.288 32.500 -0.308 0.000 0.933 244 K HN 0.800 nan 8.250 nan 0.000 0.477 245 E N 1.389 121.304 120.200 -0.475 0.000 2.568 245 E HA 0.070 4.420 4.350 -0.000 0.000 0.262 245 E C 0.131 176.537 176.600 -0.323 0.000 0.961 245 E CA 1.031 57.241 56.400 -0.318 0.000 0.945 245 E CB 0.129 29.770 29.700 -0.098 0.000 0.924 245 E HN 0.772 nan 8.360 nan 0.000 0.467 246 E N 0.401 120.530 120.200 -0.118 0.000 2.422 246 E HA 0.456 4.806 4.350 -0.000 0.000 0.280 246 E C -0.590 176.087 176.600 0.129 0.000 1.091 246 E CA -1.039 55.364 56.400 0.005 0.000 0.849 246 E CB 0.347 30.021 29.700 -0.045 0.000 1.353 246 E HN 0.407 nan 8.360 nan 0.000 0.449 247 G N 0.370 109.218 108.800 0.080 0.000 2.634 247 G HA2 0.423 4.383 3.960 -0.000 0.000 0.255 247 G HA3 0.423 4.383 3.960 -0.000 0.000 0.255 247 G C 0.214 175.164 174.900 0.084 0.000 1.205 247 G CA -0.398 44.746 45.100 0.075 0.000 0.884 247 G HN 0.329 nan 8.290 nan 0.000 0.549 248 V N 0.000 119.951 119.914 0.061 0.000 2.409 248 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 248 V CA 0.000 62.326 62.300 0.044 0.000 1.235 248 V CB 0.000 31.839 31.823 0.027 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556