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 3be5_1_D DATA FIRST_RESID 19 DATA SEQUENCE EPVQVFTDDL GRKVTVPAHP KRIVSLHDLD ITIPLIELGV PPVASHGRTR DATA SEQUENCE PDGSHFIRSG ALLTGVDFDN SSIAFIGTAD IDIEAIVAAK PDLIITEPTR DATA SEQUENCE NTPIERLEKI APTVSIDHLK GGAPEIYRKL AELTGTQSQL AILERRYQAQ DATA SEQUENCE INALKATLDS QKITVSVIQA NQGKINVXHS YHSLGRVLRD AGFRFPPLIE DATA SEQUENCE SIPEGGRXDV SAERLPELDA DFVFATWRGD TGGKPQDELA TXEKVXPGWc DATA SEQUENCE QFLTAcRSGR YVLISREEAI SNSFASLGLX AAQIQSQIAG RPLP 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.613 176.600 0.021 0.000 1.382 19 E CA 0.000 56.412 56.400 0.020 0.000 0.976 19 E CB 0.000 29.711 29.700 0.018 0.000 0.812 20 P HA 0.257 nan 4.420 nan 0.000 0.267 20 P C -0.312 176.997 177.300 0.014 0.000 1.200 20 P CA -0.113 63.003 63.100 0.026 0.000 0.772 20 P CB 0.792 32.518 31.700 0.043 0.000 0.855 21 V N -0.660 119.258 119.914 0.006 0.000 3.126 21 V HA 0.818 4.938 4.120 0.000 0.000 0.314 21 V C -0.618 175.473 176.094 -0.005 0.000 1.138 21 V CA -0.874 61.425 62.300 -0.001 0.000 1.034 21 V CB 1.690 33.516 31.823 0.006 0.000 1.075 21 V HN 0.835 nan 8.190 nan 0.000 0.442 22 Q N 0.169 119.969 119.800 -0.000 0.000 2.565 22 Q HA 0.818 5.158 4.340 0.000 0.000 0.294 22 Q C -2.081 173.941 176.000 0.036 0.000 1.005 22 Q CA -1.026 54.784 55.803 0.011 0.000 0.771 22 Q CB 2.443 31.180 28.738 -0.001 0.000 1.486 22 Q HN 0.608 nan 8.270 nan 0.000 0.422 23 V N 1.827 121.769 119.914 0.048 0.000 2.384 23 V HA 0.477 4.597 4.120 0.000 0.000 0.287 23 V C -1.288 174.871 176.094 0.108 0.000 1.020 23 V CA -0.517 61.819 62.300 0.060 0.000 0.850 23 V CB 1.024 32.860 31.823 0.021 0.000 0.987 23 V HN 0.705 nan 8.190 nan 0.000 0.436 24 F N 3.692 123.629 119.950 -0.022 0.000 2.411 24 F HA 0.527 5.054 4.527 0.000 0.000 0.352 24 F C 0.656 176.445 175.800 -0.018 0.000 1.123 24 F CA -0.204 57.784 58.000 -0.021 0.000 1.044 24 F CB 1.475 40.461 39.000 -0.023 0.000 1.135 24 F HN 0.472 nan 8.300 nan 0.000 0.461 25 T N 6.167 120.342 114.554 -0.631 0.000 2.723 25 T HA 0.188 4.538 4.350 0.000 0.000 0.297 25 T C -0.219 174.024 174.700 -0.762 0.000 0.925 25 T CA -0.607 61.189 62.100 -0.506 0.000 1.030 25 T CB 0.047 68.715 68.868 -0.332 0.000 0.905 25 T HN 0.623 nan 8.240 nan 0.000 0.502 26 D N 1.806 122.010 120.400 -0.327 0.000 2.447 26 D HA 0.120 4.760 4.640 0.000 0.000 0.265 26 D C 0.533 176.781 176.300 -0.087 0.000 1.250 26 D CA -0.806 53.138 54.000 -0.093 0.000 1.046 26 D CB 0.572 41.485 40.800 0.188 0.000 1.095 26 D HN 0.135 nan 8.370 nan 0.000 0.555 27 D N -0.942 119.457 120.400 -0.002 0.000 2.363 27 D HA 0.014 4.654 4.640 0.000 0.000 0.220 27 D C 1.567 177.846 176.300 -0.035 0.000 0.994 27 D CA 0.363 54.346 54.000 -0.027 0.000 0.890 27 D CB -0.012 40.782 40.800 -0.009 0.000 0.906 27 D HN 0.336 nan 8.370 nan 0.000 0.530 28 L N -0.580 120.628 121.223 -0.026 0.000 2.599 28 L HA 0.154 4.494 4.340 0.000 0.000 0.230 28 L C 1.509 178.355 176.870 -0.039 0.000 1.141 28 L CA 0.338 55.160 54.840 -0.030 0.000 0.877 28 L CB -0.110 41.938 42.059 -0.019 0.000 1.009 28 L HN 0.070 nan 8.230 nan 0.000 0.447 29 G N 0.775 109.541 108.800 -0.057 0.000 2.143 29 G HA2 -0.299 3.661 3.960 0.000 0.000 0.248 29 G HA3 -0.299 3.661 3.960 0.000 0.000 0.248 29 G C 0.238 175.103 174.900 -0.059 0.000 0.991 29 G CA -0.212 44.847 45.100 -0.068 0.000 0.689 29 G HN 0.373 nan 8.290 nan 0.000 0.522 30 R N 0.478 120.951 120.500 -0.046 0.000 2.298 30 R HA 0.384 4.724 4.340 0.000 0.000 0.310 30 R C 0.324 176.601 176.300 -0.037 0.000 1.068 30 R CA -0.197 55.886 56.100 -0.028 0.000 0.957 30 R CB 0.706 31.005 30.300 -0.002 0.000 1.003 30 R HN 0.165 nan 8.270 nan 0.000 0.454 31 K N 2.994 123.375 120.400 -0.033 0.000 2.273 31 K HA 0.184 4.504 4.320 0.000 0.000 0.287 31 K C -0.758 175.846 176.600 0.007 0.000 1.089 31 K CA -0.243 56.025 56.287 -0.031 0.000 0.909 31 K CB 1.050 33.529 32.500 -0.035 0.000 1.123 31 K HN 0.250 nan 8.250 nan 0.000 0.473 32 V N 2.966 122.907 119.914 0.045 0.000 2.384 32 V HA 0.123 4.243 4.120 0.000 0.000 0.287 32 V C 0.215 176.355 176.094 0.076 0.000 1.020 32 V CA -0.894 61.447 62.300 0.069 0.000 0.850 32 V CB 1.579 33.465 31.823 0.106 0.000 0.987 32 V HN 0.657 nan 8.190 nan 0.000 0.436 33 T N 5.646 120.227 114.554 0.044 0.000 2.769 33 T HA 0.458 4.808 4.350 0.000 0.000 0.293 33 T C -0.012 174.706 174.700 0.029 0.000 0.931 33 T CA -0.026 62.094 62.100 0.034 0.000 1.139 33 T CB 0.560 69.440 68.868 0.019 0.000 0.881 33 T HN 0.793 nan 8.240 nan 0.000 0.532 34 V N 2.033 121.963 119.914 0.027 0.000 3.159 34 V HA 0.758 4.878 4.120 0.000 0.000 0.308 34 V C -3.091 172.998 176.094 -0.008 0.000 1.190 34 V CA -3.373 58.930 62.300 0.006 0.000 1.037 34 V CB 1.798 33.619 31.823 -0.004 0.000 1.060 34 V HN 0.393 nan 8.190 nan 0.000 0.437 35 P HA 0.301 nan 4.420 nan 0.000 0.269 35 P C 0.638 177.902 177.300 -0.060 0.000 1.209 35 P CA 0.583 63.670 63.100 -0.020 0.000 0.776 35 P CB 1.017 32.713 31.700 -0.006 0.000 0.876 36 A N 2.920 125.694 122.820 -0.077 0.000 1.969 36 A HA -0.121 4.199 4.320 0.000 0.000 0.218 36 A C 0.567 177.876 177.584 -0.458 0.000 1.169 36 A CA 1.496 53.404 52.037 -0.215 0.000 0.635 36 A CB -0.649 18.259 19.000 -0.153 0.000 0.810 36 A HN 0.591 nan 8.150 nan 0.000 0.445 37 H N -0.677 118.389 119.070 -0.006 0.000 2.808 37 H HA 0.259 4.815 4.556 -0.000 0.000 0.268 37 H C -2.939 172.380 175.328 -0.014 0.000 1.306 37 H CA -1.886 54.156 56.048 -0.010 0.000 1.565 37 H CB 0.734 30.493 29.762 -0.005 0.000 1.632 37 H HN 0.292 nan 8.280 nan 0.000 0.525 38 P HA 0.087 nan 4.420 nan 0.000 0.271 38 P C 0.577 177.896 177.300 0.032 0.000 1.216 38 P CA -0.430 62.683 63.100 0.021 0.000 0.776 38 P CB 1.941 33.631 31.700 -0.017 0.000 0.881 39 K N 1.955 122.368 120.400 0.022 0.000 2.399 39 K HA 0.151 4.471 4.320 0.000 0.000 0.196 39 K C 0.682 177.288 176.600 0.011 0.000 1.103 39 K CA 0.469 56.767 56.287 0.019 0.000 0.986 39 K CB 0.841 33.352 32.500 0.018 0.000 0.952 39 K HN 0.479 nan 8.250 nan 0.000 0.541 40 R N 1.228 121.732 120.500 0.006 0.000 2.547 40 R HA 0.420 4.760 4.340 0.000 0.000 0.280 40 R C -0.634 175.663 176.300 -0.004 0.000 1.630 40 R CA -0.232 55.870 56.100 0.003 0.000 1.470 40 R CB 0.700 31.002 30.300 0.003 0.000 1.178 40 R HN -0.048 nan 8.270 nan 0.000 0.591 41 I N 1.733 122.300 120.570 -0.005 0.000 2.428 41 I HA 0.231 4.401 4.170 0.000 0.000 0.289 41 I C 0.206 176.318 176.117 -0.008 0.000 1.019 41 I CA -0.880 60.411 61.300 -0.015 0.000 1.351 41 I CB 1.652 39.637 38.000 -0.025 0.000 1.412 41 I HN 0.029 nan 8.210 nan 0.000 0.513 42 V N 5.150 125.056 119.914 -0.014 0.000 2.398 42 V HA 0.297 4.417 4.120 0.000 0.000 0.286 42 V C 0.050 176.139 176.094 -0.009 0.000 1.026 42 V CA -0.334 61.961 62.300 -0.008 0.000 0.868 42 V CB 1.693 33.507 31.823 -0.016 0.000 0.982 42 V HN 0.797 nan 8.190 nan 0.000 0.443 43 S N 4.545 120.249 115.700 0.007 0.000 2.451 43 S HA 0.551 5.021 4.470 0.000 0.000 0.301 43 S C 0.033 174.653 174.600 0.035 0.000 1.116 43 S CA -0.556 57.652 58.200 0.013 0.000 1.093 43 S CB 1.161 64.372 63.200 0.018 0.000 1.017 43 S HN 0.521 nan 8.310 nan 0.000 0.482 44 L N 4.828 126.064 121.223 0.022 0.000 2.653 44 L HA 0.433 4.773 4.340 0.000 0.000 0.231 44 L C 0.483 177.348 176.870 -0.008 0.000 1.153 44 L CA 0.369 55.219 54.840 0.016 0.000 0.933 44 L CB -0.317 41.730 42.059 -0.020 0.000 1.175 44 L HN 0.726 nan 8.230 nan 0.000 0.473 45 H N -0.520 118.503 119.070 -0.080 0.000 3.083 45 H HA 0.094 4.650 4.556 0.000 0.000 0.339 45 H C -0.058 175.327 175.328 0.095 0.000 1.020 45 H CA -0.330 55.638 56.048 -0.134 0.000 1.360 45 H CB 1.863 31.506 29.762 -0.198 0.000 1.811 45 H HN 0.143 nan 8.280 nan 0.000 0.493 46 D N 4.475 124.848 120.400 -0.045 0.000 2.087 46 D HA -0.185 4.455 4.640 0.000 0.000 0.192 46 D C 1.882 178.129 176.300 -0.088 0.000 0.993 46 D CA 0.869 54.822 54.000 -0.077 0.000 0.828 46 D CB -0.070 40.654 40.800 -0.126 0.000 0.968 46 D HN 0.491 nan 8.370 nan 0.000 0.448 47 L N -0.051 121.095 121.223 -0.128 0.000 2.027 47 L HA -0.103 4.237 4.340 0.000 0.000 0.206 47 L C 1.982 178.921 176.870 0.116 0.000 1.074 47 L CA 1.586 56.448 54.840 0.037 0.000 0.745 47 L CB -0.290 41.826 42.059 0.095 0.000 0.898 47 L HN -0.059 nan 8.230 nan 0.000 0.433 48 D N -0.747 119.853 120.400 0.333 0.000 2.289 48 D HA 0.014 4.654 4.640 0.000 0.000 0.207 48 D C 1.931 178.243 176.300 0.021 0.000 0.966 48 D CA 1.074 55.151 54.000 0.128 0.000 0.868 48 D CB 0.525 41.349 40.800 0.041 0.000 0.943 48 D HN 0.344 nan 8.370 nan 0.000 0.514 49 I N -1.037 119.556 120.570 0.040 0.000 3.739 49 I HA -0.065 4.105 4.170 0.000 0.000 0.272 49 I C 1.912 177.996 176.117 -0.055 0.000 1.167 49 I CA 0.283 61.562 61.300 -0.035 0.000 1.386 49 I CB -0.023 37.974 38.000 -0.006 0.000 1.490 49 I HN -0.239 nan 8.210 nan 0.000 0.452 50 T N 2.257 116.798 114.554 -0.021 0.000 2.720 50 T HA -0.085 4.265 4.350 0.000 0.000 0.268 50 T C 1.979 176.654 174.700 -0.041 0.000 1.037 50 T CA 1.324 63.404 62.100 -0.033 0.000 1.144 50 T CB -0.057 68.791 68.868 -0.034 0.000 0.864 50 T HN 0.071 nan 8.240 nan 0.000 0.444 51 I N 1.466 122.016 120.570 -0.034 0.000 2.142 51 I HA -0.060 4.110 4.170 0.000 0.000 0.240 51 I C -0.621 175.503 176.117 0.012 0.000 1.078 51 I CA 1.177 62.474 61.300 -0.004 0.000 1.343 51 I CB -2.565 35.444 38.000 0.015 0.000 1.046 51 I HN 0.155 nan 8.210 nan 0.000 0.405 52 P HA -0.175 nan 4.420 nan 0.000 0.216 52 P C 2.317 179.556 177.300 -0.102 0.000 1.157 52 P CA 1.503 64.439 63.100 -0.273 0.000 0.880 52 P CB -0.077 31.178 31.700 -0.742 0.000 0.791 53 L N -1.576 119.590 121.223 -0.094 0.000 2.012 53 L HA -0.207 4.133 4.340 0.000 0.000 0.210 53 L C 2.484 179.355 176.870 0.003 0.000 1.073 53 L CA 1.554 56.368 54.840 -0.043 0.000 0.748 53 L CB -0.870 41.162 42.059 -0.045 0.000 0.891 53 L HN -0.052 nan 8.230 nan 0.000 0.431 54 I N -0.489 120.086 120.570 0.009 0.000 2.179 54 I HA -0.274 3.896 4.170 0.000 0.000 0.242 54 I C 2.533 178.682 176.117 0.054 0.000 1.088 54 I CA 1.317 62.630 61.300 0.022 0.000 1.357 54 I CB -0.358 37.647 38.000 0.008 0.000 1.051 54 I HN 0.269 nan 8.210 nan 0.000 0.409 55 E N 0.668 120.930 120.200 0.102 0.000 2.118 55 E HA -0.214 4.136 4.350 0.000 0.000 0.195 55 E C 2.129 178.806 176.600 0.129 0.000 0.992 55 E CA 1.180 57.672 56.400 0.154 0.000 0.804 55 E CB -0.169 29.719 29.700 0.315 0.000 0.741 55 E HN 0.522 nan 8.360 nan 0.000 0.458 56 L N -0.366 120.936 121.223 0.131 0.000 2.610 56 L HA 0.058 4.398 4.340 0.000 0.000 0.232 56 L C 1.418 178.319 176.870 0.051 0.000 1.149 56 L CA 0.440 55.338 54.840 0.097 0.000 0.872 56 L CB -0.044 42.074 42.059 0.098 0.000 0.992 56 L HN 0.297 nan 8.230 nan 0.000 0.447 57 G N 0.417 109.241 108.800 0.040 0.000 2.157 57 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 57 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 57 G C 0.417 175.328 174.900 0.020 0.000 0.979 57 G CA 0.207 45.322 45.100 0.024 0.000 0.650 57 G HN 0.280 nan 8.290 nan 0.000 0.529 58 V N -1.681 118.245 119.914 0.020 0.000 2.435 58 V HA 0.550 4.670 4.120 0.000 0.000 0.263 58 V C -1.667 174.430 176.094 0.004 0.000 1.087 58 V CA -2.098 60.210 62.300 0.013 0.000 1.253 58 V CB 0.776 32.607 31.823 0.014 0.000 1.462 58 V HN 0.179 nan 8.190 nan 0.000 0.547 59 P HA 0.237 nan 4.420 nan 0.000 0.266 59 P C -2.350 174.953 177.300 0.006 0.000 1.195 59 P CA -0.561 62.541 63.100 0.004 0.000 0.768 59 P CB 0.266 31.970 31.700 0.007 0.000 0.838 60 P HA -0.018 nan 4.420 nan 0.000 0.272 60 P C 1.099 178.419 177.300 0.033 0.000 1.223 60 P CA -0.152 62.957 63.100 0.015 0.000 0.784 60 P CB 0.649 32.359 31.700 0.018 0.000 0.923 61 V N -1.348 118.584 119.914 0.030 0.000 2.871 61 V HA 0.309 4.429 4.120 0.000 0.000 0.256 61 V C 0.771 176.900 176.094 0.060 0.000 1.082 61 V CA 1.215 63.539 62.300 0.040 0.000 1.105 61 V CB -1.138 30.699 31.823 0.024 0.000 0.713 61 V HN 0.700 nan 8.190 nan 0.000 0.473 62 A N -0.757 122.098 122.820 0.058 0.000 2.572 62 A HA 0.836 5.156 4.320 0.000 0.000 0.295 62 A C -0.593 177.048 177.584 0.094 0.000 1.072 62 A CA 0.106 52.187 52.037 0.073 0.000 0.691 62 A CB 2.000 21.004 19.000 0.007 0.000 1.291 62 A HN 0.495 nan 8.150 nan 0.000 0.404 63 S N -0.076 115.720 115.700 0.159 0.000 2.533 63 S HA 0.462 4.932 4.470 0.000 0.000 0.271 63 S C -0.748 173.953 174.600 0.169 0.000 1.143 63 S CA -0.620 57.689 58.200 0.182 0.000 0.891 63 S CB 0.827 64.153 63.200 0.209 0.000 1.105 63 S HN 1.172 nan 8.310 nan 0.000 0.468 64 H N 2.471 121.542 119.070 0.001 0.000 2.998 64 H HA 0.442 4.998 4.556 0.000 0.000 0.353 64 H C 0.231 175.651 175.328 0.154 0.000 1.099 64 H CA 1.674 57.700 56.048 -0.036 0.000 1.393 64 H CB 0.420 30.140 29.762 -0.071 0.000 1.343 64 H HN 0.891 nan 8.280 nan 0.000 0.609 65 G N 3.543 112.024 108.800 -0.532 0.000 2.554 65 G HA2 0.331 4.291 3.960 0.000 0.000 0.306 65 G HA3 0.331 4.291 3.960 0.000 0.000 0.306 65 G C -1.175 173.500 174.900 -0.375 0.000 1.320 65 G CA -0.885 44.066 45.100 -0.249 0.000 0.800 65 G HN 0.559 nan 8.290 nan 0.000 0.481 66 R N -0.543 119.678 120.500 -0.466 0.000 2.758 66 R HA 0.776 5.116 4.340 0.000 0.000 0.265 66 R C -0.891 175.199 176.300 -0.350 0.000 1.016 66 R CA -0.526 55.243 56.100 -0.551 0.000 1.040 66 R CB 1.147 30.783 30.300 -1.108 0.000 1.152 66 R HN 0.448 nan 8.270 nan 0.000 0.503 67 T N 1.602 116.082 114.554 -0.124 0.000 2.809 67 T HA 0.360 4.710 4.350 0.000 0.000 0.284 67 T C 0.100 174.844 174.700 0.074 0.000 0.992 67 T CA -0.619 61.495 62.100 0.022 0.000 0.957 67 T CB 1.818 70.750 68.868 0.106 0.000 0.942 67 T HN 0.268 nan 8.240 nan 0.000 0.439 68 R N 3.256 123.819 120.500 0.106 0.000 2.679 68 R HA 0.274 4.614 4.340 0.000 0.000 0.269 68 R C -1.461 174.859 176.300 0.033 0.000 1.076 68 R CA -1.493 54.679 56.100 0.121 0.000 1.160 68 R CB 0.226 30.579 30.300 0.089 0.000 1.054 68 R HN 0.286 nan 8.270 nan 0.000 0.507 69 P HA -0.184 nan 4.420 nan 0.000 0.217 69 P C -0.028 177.265 177.300 -0.012 0.000 1.148 69 P CA 1.395 64.502 63.100 0.012 0.000 0.834 69 P CB 0.064 31.772 31.700 0.014 0.000 0.783 70 D N -1.999 118.384 120.400 -0.028 0.000 2.328 70 D HA 0.076 4.716 4.640 0.000 0.000 0.226 70 D C 1.388 177.634 176.300 -0.090 0.000 1.066 70 D CA 0.524 54.495 54.000 -0.049 0.000 0.861 70 D CB -0.978 39.793 40.800 -0.048 0.000 0.912 70 D HN 0.227 nan 8.370 nan 0.000 0.521 71 G N 0.243 108.975 108.800 -0.113 0.000 2.179 71 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 71 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 71 G C 0.420 175.024 174.900 -0.494 0.000 0.977 71 G CA 0.586 45.563 45.100 -0.204 0.000 0.641 71 G HN 0.868 nan 8.290 nan 0.000 0.533 72 S N -0.418 115.048 115.700 -0.391 0.000 2.617 72 S HA 0.681 5.151 4.470 0.000 0.000 0.269 72 S C -0.073 174.216 174.600 -0.518 0.000 1.292 72 S CA -0.139 57.766 58.200 -0.492 0.000 1.010 72 S CB 1.102 64.186 63.200 -0.193 0.000 0.944 72 S HN 0.544 nan 8.310 nan 0.000 0.536 73 H N 0.375 119.347 119.070 -0.163 0.000 2.569 73 H HA 0.700 5.256 4.556 0.000 0.000 0.357 73 H C -0.657 174.813 175.328 0.237 0.000 1.153 73 H CA -0.838 55.058 56.048 -0.254 0.000 1.193 73 H CB 1.476 30.649 29.762 -0.982 0.000 1.602 73 H HN 0.716 nan 8.280 nan 0.000 0.523 74 F N -0.752 119.362 119.950 0.273 0.000 2.631 74 F HA 0.536 5.063 4.527 -0.000 0.000 0.308 74 F C -1.639 174.165 175.800 0.006 0.000 1.097 74 F CA -1.372 56.726 58.000 0.164 0.000 0.952 74 F CB 0.862 39.873 39.000 0.018 0.000 1.307 74 F HN 0.304 nan 8.300 nan 0.000 0.450 75 I N 3.223 123.632 120.570 -0.269 0.000 2.379 75 I HA 0.271 4.441 4.170 0.000 0.000 0.290 75 I C 0.413 176.520 176.117 -0.018 0.000 1.063 75 I CA -0.461 60.630 61.300 -0.348 0.000 1.351 75 I CB 0.842 38.548 38.000 -0.491 0.000 1.410 75 I HN 0.641 nan 8.210 nan 0.000 0.505 76 R N 5.400 125.852 120.500 -0.081 0.000 2.502 76 R HA -0.012 4.328 4.340 0.000 0.000 0.292 76 R C 0.730 177.073 176.300 0.072 0.000 0.998 76 R CA 0.906 57.072 56.100 0.111 0.000 1.056 76 R CB 0.145 30.447 30.300 0.003 0.000 0.939 76 R HN 0.762 nan 8.270 nan 0.000 0.411 77 S N 1.673 117.434 115.700 0.102 0.000 3.011 77 S HA -0.239 4.231 4.470 0.000 0.000 0.278 77 S C 1.311 175.912 174.600 0.001 0.000 1.300 77 S CA 1.314 59.528 58.200 0.023 0.000 1.248 77 S CB -1.508 61.689 63.200 -0.004 0.000 1.517 77 S HN 0.977 nan 8.310 nan 0.000 0.685 78 G N 1.182 109.981 108.800 -0.001 0.000 2.511 78 G HA2 -0.013 3.947 3.960 0.000 0.000 0.216 78 G HA3 -0.013 3.947 3.960 0.000 0.000 0.216 78 G C 1.539 176.420 174.900 -0.032 0.000 1.218 78 G CA 1.392 46.467 45.100 -0.042 0.000 0.788 78 G HN 0.969 nan 8.290 nan 0.000 0.560 79 A N 0.163 122.966 122.820 -0.028 0.000 1.902 79 A HA 0.047 4.367 4.320 0.000 0.000 0.217 79 A C 2.416 179.985 177.584 -0.025 0.000 1.181 79 A CA 1.839 53.859 52.037 -0.028 0.000 0.623 79 A CB -0.512 18.468 19.000 -0.034 0.000 0.818 79 A HN 0.481 nan 8.150 nan 0.000 0.443 80 L N -0.687 120.519 121.223 -0.028 0.000 2.046 80 L HA -0.041 4.299 4.340 0.000 0.000 0.208 80 L C 2.089 178.948 176.870 -0.017 0.000 1.077 80 L CA 1.800 56.623 54.840 -0.028 0.000 0.747 80 L CB -0.227 41.807 42.059 -0.041 0.000 0.896 80 L HN 0.386 nan 8.230 nan 0.000 0.432 81 L N -1.855 119.360 121.223 -0.013 0.000 2.463 81 L HA 0.086 4.426 4.340 0.000 0.000 0.219 81 L C 1.825 178.701 176.870 0.010 0.000 1.088 81 L CA 1.006 55.845 54.840 -0.001 0.000 0.849 81 L CB -0.319 41.740 42.059 0.000 0.000 1.012 81 L HN 0.479 nan 8.230 nan 0.000 0.468 82 T N -5.786 108.770 114.554 0.003 0.000 2.966 82 T HA 0.253 4.603 4.350 0.000 0.000 0.254 82 T C 1.427 176.127 174.700 0.000 0.000 0.961 82 T CA 0.623 62.728 62.100 0.008 0.000 0.915 82 T CB 1.050 69.922 68.868 0.006 0.000 1.186 82 T HN 0.261 nan 8.240 nan 0.000 0.505 83 G N 1.060 109.855 108.800 -0.008 0.000 2.179 83 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 83 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 83 G C 0.008 174.900 174.900 -0.014 0.000 0.977 83 G CA 0.100 45.194 45.100 -0.009 0.000 0.641 83 G HN 0.851 nan 8.290 nan 0.000 0.533 84 V N 1.111 121.010 119.914 -0.024 0.000 2.370 84 V HA 0.712 4.832 4.120 0.000 0.000 0.283 84 V C -0.136 175.912 176.094 -0.077 0.000 1.023 84 V CA -0.509 61.768 62.300 -0.038 0.000 0.857 84 V CB 1.759 33.560 31.823 -0.036 0.000 0.985 84 V HN 0.321 nan 8.190 nan 0.000 0.443 85 D N 1.923 122.279 120.400 -0.073 0.000 2.592 85 D HA 0.431 5.071 4.640 0.000 0.000 0.263 85 D C 0.619 176.870 176.300 -0.083 0.000 1.132 85 D CA -0.637 53.284 54.000 -0.132 0.000 0.996 85 D CB 1.771 42.547 40.800 -0.039 0.000 1.442 85 D HN 0.171 nan 8.370 nan 0.000 0.486 86 F N 0.800 120.788 119.950 0.064 0.000 2.126 86 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 86 F C 2.077 177.905 175.800 0.047 0.000 1.096 86 F CA 1.399 59.437 58.000 0.062 0.000 1.255 86 F CB -0.606 38.440 39.000 0.076 0.000 0.997 86 F HN 0.380 nan 8.300 nan 0.000 0.479 87 D N -0.781 119.747 120.400 0.214 0.000 2.363 87 D HA -0.110 4.530 4.640 0.000 0.000 0.220 87 D C 0.868 177.215 176.300 0.078 0.000 0.994 87 D CA 0.751 54.826 54.000 0.126 0.000 0.890 87 D CB -0.939 39.916 40.800 0.091 0.000 0.906 87 D HN 0.415 nan 8.370 nan 0.000 0.530 88 N N -0.229 118.512 118.700 0.067 0.000 2.194 88 N HA 0.014 4.754 4.740 0.000 0.000 0.231 88 N C -0.571 174.965 175.510 0.044 0.000 1.247 88 N CA -0.230 52.846 53.050 0.043 0.000 0.884 88 N CB 0.328 38.830 38.487 0.025 0.000 1.146 88 N HN 0.161 nan 8.380 nan 0.000 0.516 89 S N -1.049 114.690 115.700 0.066 0.000 2.720 89 S HA 0.488 4.958 4.470 0.000 0.000 0.287 89 S C 0.237 174.889 174.600 0.088 0.000 1.168 89 S CA -0.155 58.083 58.200 0.064 0.000 0.832 89 S CB 0.982 64.214 63.200 0.052 0.000 1.166 89 S HN 0.130 nan 8.310 nan 0.000 0.493 90 S N -0.261 115.485 115.700 0.077 0.000 2.597 90 S HA 0.342 4.812 4.470 0.000 0.000 0.224 90 S C 0.321 174.986 174.600 0.109 0.000 0.955 90 S CA -0.600 57.649 58.200 0.081 0.000 0.933 90 S CB -0.963 62.269 63.200 0.053 0.000 0.788 90 S HN 0.628 nan 8.310 nan 0.000 0.488 91 I N 2.996 123.658 120.570 0.153 0.000 2.581 91 I HA 0.187 4.357 4.170 0.000 0.000 0.285 91 I C 0.925 177.223 176.117 0.303 0.000 1.129 91 I CA -0.274 61.155 61.300 0.215 0.000 1.397 91 I CB 0.182 38.314 38.000 0.219 0.000 1.399 91 I HN 0.305 nan 8.210 nan 0.000 0.537 92 A N 7.459 130.378 122.820 0.166 0.000 2.388 92 A HA 0.292 4.612 4.320 0.000 0.000 0.257 92 A C -0.531 177.029 177.584 -0.041 0.000 1.095 92 A CA -0.287 51.781 52.037 0.051 0.000 0.791 92 A CB 0.244 19.245 19.000 0.001 0.000 1.029 92 A HN 0.609 nan 8.150 nan 0.000 0.489 93 F N 3.715 123.345 119.950 -0.533 0.000 2.420 93 F HA 0.461 4.988 4.527 0.000 0.000 0.352 93 F C 0.854 176.402 175.800 -0.419 0.000 1.108 93 F CA -0.706 56.797 58.000 -0.829 0.000 1.162 93 F CB 0.809 39.013 39.000 -1.326 0.000 1.118 93 F HN 0.525 nan 8.300 nan 0.000 0.510 94 I N 2.990 122.965 120.570 -0.991 0.000 4.154 94 I HA 0.691 4.861 4.170 0.000 0.000 0.334 94 I C 0.391 175.956 176.117 -0.920 0.000 1.371 94 I CA 0.172 61.031 61.300 -0.734 0.000 1.110 94 I CB -0.100 37.702 38.000 -0.329 0.000 1.085 94 I HN 0.799 nan 8.210 nan 0.000 0.398 95 G N 0.604 108.349 108.800 -1.757 0.000 2.357 95 G HA2 0.041 4.001 3.960 0.000 0.000 0.643 95 G HA3 0.041 4.001 3.960 0.000 0.000 0.643 95 G C -0.493 174.135 174.900 -0.453 0.000 1.358 95 G CA -0.107 44.403 45.100 -0.983 0.000 0.986 95 G HN 0.052 nan 8.290 nan 0.000 0.620 96 T N 0.327 114.854 114.554 -0.044 0.000 3.556 96 T HA 0.523 4.873 4.350 0.000 0.000 0.204 96 T C 2.651 177.456 174.700 0.175 0.000 0.896 96 T CA 1.951 64.106 62.100 0.093 0.000 1.380 96 T CB -0.519 68.420 68.868 0.118 0.000 1.584 96 T HN 1.518 nan 8.240 nan 0.000 0.411 97 A N 1.428 124.315 122.820 0.111 0.000 1.898 97 A HA 0.081 4.401 4.320 0.000 0.000 0.214 97 A C 0.333 177.944 177.584 0.044 0.000 1.183 97 A CA 0.944 53.031 52.037 0.083 0.000 0.622 97 A CB -0.295 18.744 19.000 0.066 0.000 0.824 97 A HN 0.471 nan 8.150 nan 0.000 0.444 98 D N 0.834 121.247 120.400 0.022 0.000 2.427 98 D HA 0.358 4.998 4.640 0.000 0.000 0.226 98 D C -0.473 175.796 176.300 -0.052 0.000 1.076 98 D CA -0.273 53.722 54.000 -0.009 0.000 0.849 98 D CB 0.982 41.779 40.800 -0.005 0.000 1.052 98 D HN 0.095 nan 8.370 nan 0.000 0.515 99 I N 1.540 122.075 120.570 -0.058 0.000 2.648 99 I HA -0.039 4.131 4.170 0.000 0.000 0.284 99 I C 0.834 176.882 176.117 -0.114 0.000 1.153 99 I CA 0.169 61.407 61.300 -0.104 0.000 1.426 99 I CB 0.521 38.477 38.000 -0.072 0.000 1.381 99 I HN 0.254 nan 8.210 nan 0.000 0.571 100 D N 7.156 127.455 120.400 -0.168 0.000 2.441 100 D HA 0.114 4.754 4.640 0.000 0.000 0.221 100 D C 1.259 177.494 176.300 -0.108 0.000 1.156 100 D CA -0.432 53.486 54.000 -0.136 0.000 0.896 100 D CB 0.719 41.416 40.800 -0.171 0.000 1.028 100 D HN 0.223 nan 8.370 nan 0.000 0.509 101 I N 2.916 123.441 120.570 -0.075 0.000 2.194 101 I HA -0.256 3.914 4.170 0.000 0.000 0.246 101 I C 1.908 177.994 176.117 -0.053 0.000 1.093 101 I CA 1.253 62.518 61.300 -0.058 0.000 1.355 101 I CB -0.514 37.461 38.000 -0.042 0.000 1.046 101 I HN 0.533 nan 8.210 nan 0.000 0.413 102 E N 0.598 120.768 120.200 -0.050 0.000 2.110 102 E HA -0.163 4.187 4.350 0.000 0.000 0.193 102 E C 2.314 178.885 176.600 -0.049 0.000 0.988 102 E CA 1.231 57.606 56.400 -0.042 0.000 0.804 102 E CB -0.084 29.595 29.700 -0.035 0.000 0.745 102 E HN 0.503 nan 8.360 nan 0.000 0.458 103 A N 1.273 124.051 122.820 -0.070 0.000 1.902 103 A HA -0.168 4.152 4.320 0.000 0.000 0.217 103 A C 2.157 179.699 177.584 -0.071 0.000 1.181 103 A CA 1.007 52.995 52.037 -0.081 0.000 0.623 103 A CB -0.526 18.394 19.000 -0.134 0.000 0.818 103 A HN 0.126 nan 8.150 nan 0.000 0.443 104 I N -0.540 119.987 120.570 -0.073 0.000 2.179 104 I HA -0.220 3.950 4.170 0.000 0.000 0.242 104 I C 2.370 178.464 176.117 -0.038 0.000 1.088 104 I CA 1.160 62.427 61.300 -0.056 0.000 1.357 104 I CB -0.476 37.491 38.000 -0.054 0.000 1.051 104 I HN 0.146 nan 8.210 nan 0.000 0.409 105 V N 1.268 121.161 119.914 -0.035 0.000 2.282 105 V HA -0.364 3.756 4.120 0.000 0.000 0.249 105 V C 2.658 178.739 176.094 -0.021 0.000 1.057 105 V CA 2.280 64.565 62.300 -0.026 0.000 1.032 105 V CB -0.998 30.810 31.823 -0.024 0.000 0.645 105 V HN 0.548 nan 8.190 nan 0.000 0.447 106 A N -0.606 122.199 122.820 -0.024 0.000 2.066 106 A HA 0.107 4.427 4.320 0.000 0.000 0.218 106 A C 2.268 179.843 177.584 -0.015 0.000 1.157 106 A CA 1.463 53.489 52.037 -0.019 0.000 0.670 106 A CB -0.489 18.499 19.000 -0.020 0.000 0.804 106 A HN 0.584 nan 8.150 nan 0.000 0.453 107 A N -0.507 122.302 122.820 -0.018 0.000 2.168 107 A HA 0.147 4.467 4.320 0.000 0.000 0.215 107 A C 0.997 178.577 177.584 -0.007 0.000 1.152 107 A CA 0.792 52.823 52.037 -0.011 0.000 0.716 107 A CB -0.457 18.535 19.000 -0.014 0.000 0.794 107 A HN 0.491 nan 8.150 nan 0.000 0.465 108 K N -0.884 119.510 120.400 -0.010 0.000 3.689 108 K HA -0.125 4.195 4.320 0.000 0.000 0.276 108 K C -2.612 173.985 176.600 -0.006 0.000 0.932 108 K CA 0.509 56.792 56.287 -0.008 0.000 0.758 108 K CB -1.546 30.951 32.500 -0.004 0.000 1.500 108 K HN 0.473 nan 8.250 nan 0.000 0.448 109 P HA 0.018 nan 4.420 nan 0.000 0.274 109 P C -0.042 177.254 177.300 -0.008 0.000 1.237 109 P CA 0.034 63.128 63.100 -0.009 0.000 0.793 109 P CB 0.692 32.384 31.700 -0.014 0.000 0.977 110 D N 0.304 120.700 120.400 -0.007 0.000 2.379 110 D HA 0.174 4.814 4.640 0.000 0.000 0.208 110 D C 0.113 176.405 176.300 -0.014 0.000 1.065 110 D CA 0.135 54.131 54.000 -0.007 0.000 0.848 110 D CB -0.160 40.639 40.800 -0.002 0.000 0.949 110 D HN 0.152 nan 8.370 nan 0.000 0.509 111 L N 0.261 121.472 121.223 -0.020 0.000 2.565 111 L HA 0.463 4.803 4.340 0.000 0.000 0.261 111 L C -2.018 174.832 176.870 -0.033 0.000 0.932 111 L CA -0.693 54.127 54.840 -0.032 0.000 0.878 111 L CB 2.073 44.102 42.059 -0.050 0.000 1.333 111 L HN -0.079 nan 8.230 nan 0.000 0.409 112 I N 5.735 126.286 120.570 -0.032 0.000 2.433 112 I HA 0.515 4.685 4.170 0.000 0.000 0.292 112 I C -0.696 175.399 176.117 -0.038 0.000 1.001 112 I CA -0.552 60.730 61.300 -0.030 0.000 1.119 112 I CB 1.863 39.849 38.000 -0.024 0.000 1.289 112 I HN 0.461 nan 8.210 nan 0.000 0.438 113 I N 4.913 125.459 120.570 -0.040 0.000 2.406 113 I HA 0.426 4.596 4.170 0.000 0.000 0.290 113 I C 0.036 176.136 176.117 -0.029 0.000 0.999 113 I CA -0.182 61.090 61.300 -0.046 0.000 1.124 113 I CB 2.097 40.055 38.000 -0.071 0.000 1.289 113 I HN 0.533 nan 8.210 nan 0.000 0.441 114 T N 4.331 118.871 114.554 -0.023 0.000 2.773 114 T HA 0.708 5.058 4.350 0.000 0.000 0.278 114 T C -1.395 173.289 174.700 -0.027 0.000 1.011 114 T CA -0.425 61.661 62.100 -0.024 0.000 1.014 114 T CB 1.733 70.586 68.868 -0.026 0.000 1.293 114 T HN 0.723 nan 8.240 nan 0.000 0.554 115 E N 0.258 120.432 120.200 -0.043 0.000 2.429 115 E HA 0.495 4.845 4.350 0.000 0.000 0.276 115 E C -2.511 174.049 176.600 -0.066 0.000 0.953 115 E CA -1.635 54.731 56.400 -0.055 0.000 0.787 115 E CB 1.043 30.698 29.700 -0.075 0.000 1.307 115 E HN 0.227 nan 8.360 nan 0.000 0.458 116 P HA -0.099 nan 4.420 nan 0.000 0.233 116 P C 0.725 177.983 177.300 -0.070 0.000 1.167 116 P CA 1.084 64.144 63.100 -0.066 0.000 0.770 116 P CB -0.023 31.635 31.700 -0.070 0.000 0.837 117 T N -3.873 110.629 114.554 -0.086 0.000 3.129 117 T HA 0.130 4.480 4.350 0.000 0.000 0.251 117 T C 0.937 175.593 174.700 -0.074 0.000 1.117 117 T CA -0.285 61.768 62.100 -0.078 0.000 1.034 117 T CB -0.240 68.578 68.868 -0.084 0.000 0.968 117 T HN -0.128 nan 8.240 nan 0.000 0.526 118 R N 1.894 122.348 120.500 -0.076 0.000 2.500 118 R HA 0.405 4.745 4.340 0.000 0.000 0.275 118 R C 0.755 177.029 176.300 -0.044 0.000 1.051 118 R CA -0.464 55.598 56.100 -0.063 0.000 1.088 118 R CB 0.480 30.739 30.300 -0.069 0.000 1.063 118 R HN 0.347 nan 8.270 nan 0.000 0.511 119 N N 0.231 118.910 118.700 -0.034 0.000 2.388 119 N HA -0.026 4.714 4.740 0.000 0.000 0.176 119 N C -0.291 175.204 175.510 -0.025 0.000 1.062 119 N CA 0.380 53.414 53.050 -0.026 0.000 0.895 119 N CB 0.349 38.825 38.487 -0.018 0.000 1.018 119 N HN 0.419 nan 8.380 nan 0.000 0.456 120 T N 3.997 118.534 114.554 -0.028 0.000 2.817 120 T HA 0.174 4.524 4.350 0.000 0.000 0.295 120 T C -2.344 172.341 174.700 -0.025 0.000 0.958 120 T CA -0.872 61.212 62.100 -0.027 0.000 1.157 120 T CB 0.925 69.774 68.868 -0.031 0.000 0.898 120 T HN 0.056 nan 8.240 nan 0.000 0.536 121 P HA 0.171 nan 4.420 nan 0.000 0.268 121 P C 1.213 178.502 177.300 -0.018 0.000 1.204 121 P CA -0.558 62.530 63.100 -0.019 0.000 0.768 121 P CB 0.410 32.100 31.700 -0.017 0.000 0.842 122 I N 2.151 122.711 120.570 -0.016 0.000 2.145 122 I HA -0.273 3.897 4.170 0.000 0.000 0.244 122 I C 2.061 178.171 176.117 -0.011 0.000 1.075 122 I CA 1.886 63.178 61.300 -0.013 0.000 1.332 122 I CB -1.123 36.872 38.000 -0.009 0.000 1.033 122 I HN 0.595 nan 8.210 nan 0.000 0.410 123 E N 1.099 121.292 120.200 -0.011 0.000 2.097 123 E HA -0.313 4.037 4.350 0.000 0.000 0.196 123 E C 2.343 178.936 176.600 -0.011 0.000 1.000 123 E CA 1.851 58.245 56.400 -0.010 0.000 0.804 123 E CB -0.018 29.675 29.700 -0.011 0.000 0.740 123 E HN 0.268 nan 8.360 nan 0.000 0.454 124 R N 0.468 120.960 120.500 -0.014 0.000 2.066 124 R HA -0.065 4.275 4.340 0.000 0.000 0.232 124 R C 2.413 178.704 176.300 -0.016 0.000 1.131 124 R CA 1.401 57.491 56.100 -0.015 0.000 0.955 124 R CB -0.568 29.721 30.300 -0.018 0.000 0.851 124 R HN 0.251 nan 8.270 nan 0.000 0.432 125 L N 0.205 121.417 121.223 -0.018 0.000 2.012 125 L HA -0.130 4.210 4.340 0.000 0.000 0.210 125 L C 2.350 179.211 176.870 -0.014 0.000 1.073 125 L CA 1.818 56.647 54.840 -0.018 0.000 0.748 125 L CB -0.544 41.503 42.059 -0.019 0.000 0.891 125 L HN 0.258 nan 8.230 nan 0.000 0.431 126 E N 0.466 120.659 120.200 -0.010 0.000 2.401 126 E HA -0.190 4.160 4.350 0.000 0.000 0.199 126 E C 1.866 178.462 176.600 -0.007 0.000 1.023 126 E CA 0.925 57.321 56.400 -0.007 0.000 0.859 126 E CB 0.036 29.734 29.700 -0.004 0.000 0.780 126 E HN 0.262 nan 8.360 nan 0.000 0.523 127 K N -0.655 119.739 120.400 -0.009 0.000 2.432 127 K HA 0.053 4.373 4.320 0.000 0.000 0.196 127 K C 1.313 177.907 176.600 -0.010 0.000 1.038 127 K CA 0.667 56.948 56.287 -0.009 0.000 0.986 127 K CB 0.230 32.724 32.500 -0.011 0.000 0.782 127 K HN 0.260 nan 8.250 nan 0.000 0.485 128 I N -0.519 120.044 120.570 -0.012 0.000 2.947 128 I HA 0.112 4.282 4.170 0.000 0.000 0.263 128 I C 0.578 176.689 176.117 -0.011 0.000 1.130 128 I CA -0.157 61.135 61.300 -0.013 0.000 1.448 128 I CB 0.551 38.541 38.000 -0.017 0.000 1.222 128 I HN -0.088 nan 8.210 nan 0.000 0.453 129 A N 0.064 122.877 122.820 -0.011 0.000 2.610 129 A HA 0.623 4.943 4.320 0.000 0.000 0.291 129 A C -2.780 174.800 177.584 -0.007 0.000 1.086 129 A CA -1.136 50.896 52.037 -0.009 0.000 0.677 129 A CB 0.413 19.405 19.000 -0.012 0.000 1.278 129 A HN -0.198 nan 8.150 nan 0.000 0.414 130 P HA 0.195 nan 4.420 nan 0.000 0.260 130 P C -0.424 176.874 177.300 -0.003 0.000 1.172 130 P CA 0.947 64.048 63.100 0.001 0.000 0.760 130 P CB 0.401 32.103 31.700 0.003 0.000 0.773 131 T N 2.756 117.313 114.554 0.005 0.000 2.841 131 T HA 0.523 4.873 4.350 0.000 0.000 0.283 131 T C -0.251 174.463 174.700 0.025 0.000 1.000 131 T CA -0.519 61.583 62.100 0.002 0.000 0.977 131 T CB 1.066 69.932 68.868 -0.003 0.000 0.979 131 T HN 0.218 nan 8.240 nan 0.000 0.446 132 V N 0.367 120.295 119.914 0.023 0.000 2.769 132 V HA 0.913 5.033 4.120 0.000 0.000 0.312 132 V C -0.165 175.961 176.094 0.053 0.000 1.061 132 V CA -0.837 61.510 62.300 0.077 0.000 0.931 132 V CB 1.963 33.855 31.823 0.116 0.000 1.010 132 V HN 0.777 nan 8.190 nan 0.000 0.433 133 S N 3.923 119.669 115.700 0.076 0.000 2.475 133 S HA 0.833 5.303 4.470 0.000 0.000 0.298 133 S C -0.824 173.820 174.600 0.073 0.000 1.119 133 S CA -0.664 57.562 58.200 0.043 0.000 1.085 133 S CB 0.876 64.085 63.200 0.014 0.000 1.028 133 S HN 0.701 nan 8.310 nan 0.000 0.489 134 I N 3.869 124.462 120.570 0.038 0.000 2.534 134 I HA 0.405 4.575 4.170 0.000 0.000 0.288 134 I C -1.057 175.062 176.117 0.004 0.000 1.077 134 I CA -0.579 60.750 61.300 0.049 0.000 1.051 134 I CB 1.927 39.948 38.000 0.036 0.000 1.234 134 I HN 0.673 nan 8.210 nan 0.000 0.425 135 D N 4.888 125.283 120.400 -0.008 0.000 2.492 135 D HA 0.234 4.874 4.640 0.000 0.000 0.248 135 D C 1.238 177.496 176.300 -0.071 0.000 1.101 135 D CA -0.230 53.726 54.000 -0.073 0.000 0.840 135 D CB 1.122 41.863 40.800 -0.098 0.000 1.209 135 D HN 0.571 nan 8.370 nan 0.000 0.524 136 H N 3.703 122.747 119.070 -0.043 0.000 2.491 136 H HA -0.037 4.519 4.556 0.000 0.000 0.290 136 H C 1.244 176.556 175.328 -0.027 0.000 1.050 136 H CA 0.556 56.585 56.048 -0.033 0.000 1.309 136 H CB 0.114 29.849 29.762 -0.044 0.000 1.392 136 H HN 0.398 nan 8.280 nan 0.000 0.554 137 L N 0.750 121.731 121.223 -0.404 0.000 2.187 137 L HA -0.101 4.239 4.340 0.000 0.000 0.213 137 L C 1.099 177.918 176.870 -0.084 0.000 1.100 137 L CA 1.158 55.862 54.840 -0.225 0.000 0.765 137 L CB -0.261 41.632 42.059 -0.277 0.000 0.904 137 L HN 0.111 nan 8.230 nan 0.000 0.437 138 K N 0.776 121.137 120.400 -0.066 0.000 2.222 138 K HA 0.298 4.618 4.320 0.000 0.000 0.243 138 K C 0.695 177.297 176.600 0.003 0.000 1.160 138 K CA 0.468 56.736 56.287 -0.031 0.000 1.090 138 K CB 0.305 32.785 32.500 -0.033 0.000 1.694 138 K HN 0.271 nan 8.250 nan 0.000 0.361 139 G N 1.063 109.870 108.800 0.011 0.000 2.176 139 G HA2 -0.224 3.736 3.960 0.000 0.000 0.232 139 G HA3 -0.224 3.736 3.960 0.000 0.000 0.232 139 G C 0.554 175.480 174.900 0.044 0.000 0.986 139 G CA -0.128 44.988 45.100 0.027 0.000 0.643 139 G HN 0.958 nan 8.290 nan 0.000 0.522 140 G N -0.256 108.581 108.800 0.062 0.000 2.601 140 G HA2 0.180 4.140 3.960 0.000 0.000 0.252 140 G HA3 0.180 4.140 3.960 0.000 0.000 0.252 140 G C 1.433 176.380 174.900 0.079 0.000 1.294 140 G CA 1.963 47.112 45.100 0.082 0.000 0.912 140 G HN 1.897 nan 8.290 nan 0.000 0.574 141 A N 0.085 122.935 122.820 0.051 0.000 1.883 141 A HA 0.146 4.466 4.320 0.000 0.000 0.217 141 A C 0.753 178.413 177.584 0.127 0.000 1.186 141 A CA 3.126 55.212 52.037 0.083 0.000 0.624 141 A CB -1.477 17.519 19.000 -0.008 0.000 0.822 141 A HN 0.572 nan 8.150 nan 0.000 0.444 142 P HA -0.194 nan 4.420 nan 0.000 0.216 142 P C 1.324 178.708 177.300 0.140 0.000 1.157 142 P CA 1.504 64.645 63.100 0.069 0.000 0.880 142 P CB -0.030 31.699 31.700 0.049 0.000 0.791 143 E N -0.961 119.305 120.200 0.110 0.000 2.072 143 E HA -0.107 4.243 4.350 0.000 0.000 0.191 143 E C 2.093 178.767 176.600 0.124 0.000 0.985 143 E CA 0.834 57.298 56.400 0.108 0.000 0.801 143 E CB -0.725 29.019 29.700 0.074 0.000 0.750 143 E HN 0.195 nan 8.360 nan 0.000 0.452 144 I N 0.406 121.045 120.570 0.115 0.000 2.163 144 I HA -0.286 3.884 4.170 0.000 0.000 0.243 144 I C 2.252 178.391 176.117 0.037 0.000 1.085 144 I CA 1.365 62.703 61.300 0.064 0.000 1.347 144 I CB -1.180 36.832 38.000 0.020 0.000 1.044 144 I HN 0.130 nan 8.210 nan 0.000 0.408 145 Y N 0.706 121.038 120.300 0.054 0.000 2.200 145 Y HA -0.180 4.370 4.550 -0.000 0.000 0.290 145 Y C 2.885 178.847 175.900 0.103 0.000 1.137 145 Y CA 1.600 59.757 58.100 0.094 0.000 1.163 145 Y CB -0.450 38.105 38.460 0.157 0.000 0.988 145 Y HN 0.080 nan 8.280 nan 0.000 0.518 146 R N 0.764 121.416 120.500 0.253 0.000 2.083 146 R HA -0.205 4.135 4.340 0.000 0.000 0.237 146 R C 1.973 178.367 176.300 0.157 0.000 1.137 146 R CA 1.923 58.132 56.100 0.183 0.000 0.951 146 R CB -0.103 30.290 30.300 0.154 0.000 0.851 146 R HN 0.281 nan 8.270 nan 0.000 0.434 147 K N 0.188 120.685 120.400 0.162 0.000 2.057 147 K HA -0.092 4.228 4.320 0.000 0.000 0.206 147 K C 2.151 178.767 176.600 0.026 0.000 1.050 147 K CA 1.345 57.766 56.287 0.222 0.000 0.935 147 K CB -0.132 32.546 32.500 0.297 0.000 0.715 147 K HN 0.178 nan 8.250 nan 0.000 0.439 148 L N 0.518 121.719 121.223 -0.036 0.000 2.083 148 L HA -0.174 4.166 4.340 0.000 0.000 0.209 148 L C 2.563 179.391 176.870 -0.070 0.000 1.083 148 L CA 1.032 55.799 54.840 -0.122 0.000 0.752 148 L CB -0.570 41.401 42.059 -0.147 0.000 0.899 148 L HN 0.225 nan 8.230 nan 0.000 0.433 149 A N -0.133 122.700 122.820 0.021 0.000 1.902 149 A HA -0.172 4.148 4.320 0.000 0.000 0.217 149 A C 2.211 179.808 177.584 0.023 0.000 1.181 149 A CA 1.408 53.474 52.037 0.047 0.000 0.623 149 A CB -0.277 18.784 19.000 0.102 0.000 0.818 149 A HN 0.358 nan 8.150 nan 0.000 0.443 150 E N 0.247 120.474 120.200 0.043 0.000 2.047 150 E HA -0.140 4.210 4.350 0.000 0.000 0.191 150 E C 2.080 178.658 176.600 -0.037 0.000 0.987 150 E CA 0.790 57.224 56.400 0.055 0.000 0.799 150 E CB -0.769 29.038 29.700 0.179 0.000 0.752 150 E HN 0.625 nan 8.360 nan 0.000 0.449 151 L N 1.054 122.159 121.223 -0.196 0.000 2.081 151 L HA -0.189 4.151 4.340 0.000 0.000 0.212 151 L C 2.368 179.111 176.870 -0.212 0.000 1.080 151 L CA 2.007 56.616 54.840 -0.384 0.000 0.754 151 L CB -0.393 41.280 42.059 -0.643 0.000 0.893 151 L HN 0.308 nan 8.230 nan 0.000 0.433 152 T N -5.074 109.397 114.554 -0.139 0.000 3.054 152 T HA 0.264 4.614 4.350 0.000 0.000 0.255 152 T C 1.192 175.878 174.700 -0.023 0.000 1.035 152 T CA 0.353 62.409 62.100 -0.074 0.000 0.941 152 T CB 0.766 69.608 68.868 -0.043 0.000 1.026 152 T HN 0.425 nan 8.240 nan 0.000 0.533 153 G N 2.127 110.887 108.800 -0.066 0.000 2.198 153 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 153 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 153 G C 0.408 175.387 174.900 0.133 0.000 1.042 153 G CA 0.419 45.500 45.100 -0.031 0.000 0.791 153 G HN 1.182 nan 8.290 nan 0.000 0.502 154 T N -3.306 111.295 114.554 0.078 0.000 3.308 154 T HA 0.474 4.824 4.350 0.000 0.000 0.270 154 T C 1.427 176.167 174.700 0.067 0.000 0.992 154 T CA 0.388 62.535 62.100 0.078 0.000 0.931 154 T CB 0.707 69.614 68.868 0.065 0.000 1.142 154 T HN 0.227 nan 8.240 nan 0.000 0.525 155 Q N 1.786 121.626 119.800 0.066 0.000 2.124 155 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 155 Q C 2.587 178.614 176.000 0.045 0.000 0.977 155 Q CA 2.011 57.851 55.803 0.060 0.000 0.850 155 Q CB -0.283 28.489 28.738 0.057 0.000 0.901 155 Q HN 0.784 nan 8.270 nan 0.000 0.429 156 S N -0.116 115.609 115.700 0.041 0.000 2.368 156 S HA -0.215 4.255 4.470 0.000 0.000 0.224 156 S C 1.898 176.500 174.600 0.004 0.000 1.029 156 S CA 0.989 59.202 58.200 0.022 0.000 0.988 156 S CB -0.263 62.950 63.200 0.022 0.000 0.838 156 S HN 0.216 nan 8.310 nan 0.000 0.462 157 Q N 1.083 120.889 119.800 0.009 0.000 2.112 157 Q HA 0.014 4.354 4.340 0.000 0.000 0.206 157 Q C 2.176 178.149 176.000 -0.044 0.000 0.987 157 Q CA 1.523 57.320 55.803 -0.011 0.000 0.858 157 Q CB -0.756 27.990 28.738 0.012 0.000 0.905 157 Q HN 0.543 nan 8.270 nan 0.000 0.420 158 L N 0.184 121.403 121.223 -0.006 0.000 2.046 158 L HA -0.101 4.239 4.340 0.000 0.000 0.208 158 L C 2.001 178.824 176.870 -0.080 0.000 1.077 158 L CA 2.086 56.913 54.840 -0.023 0.000 0.747 158 L CB -1.006 41.112 42.059 0.099 0.000 0.896 158 L HN 0.197 nan 8.230 nan 0.000 0.432 159 A N -0.294 122.508 122.820 -0.030 0.000 1.940 159 A HA -0.217 4.103 4.320 0.000 0.000 0.219 159 A C 2.271 179.814 177.584 -0.069 0.000 1.176 159 A CA 2.262 54.283 52.037 -0.027 0.000 0.631 159 A CB -0.901 18.097 19.000 -0.003 0.000 0.814 159 A HN 0.535 nan 8.150 nan 0.000 0.446 160 I N -0.604 119.912 120.570 -0.089 0.000 2.252 160 I HA -0.230 3.940 4.170 0.000 0.000 0.245 160 I C 2.344 178.343 176.117 -0.196 0.000 1.102 160 I CA 0.961 62.197 61.300 -0.107 0.000 1.385 160 I CB -0.317 37.635 38.000 -0.080 0.000 1.064 160 I HN 0.279 nan 8.210 nan 0.000 0.414 161 L N 0.332 121.346 121.223 -0.347 0.000 2.042 161 L HA -0.236 4.104 4.340 0.000 0.000 0.210 161 L C 2.504 178.954 176.870 -0.701 0.000 1.076 161 L CA 1.585 55.988 54.840 -0.728 0.000 0.749 161 L CB -0.582 40.704 42.059 -1.289 0.000 0.893 161 L HN 0.269 nan 8.230 nan 0.000 0.432 162 E N -0.485 119.471 120.200 -0.407 0.000 2.106 162 E HA -0.237 4.113 4.350 0.000 0.000 0.192 162 E C 2.207 178.828 176.600 0.035 0.000 0.984 162 E CA 0.701 57.083 56.400 -0.030 0.000 0.806 162 E CB -0.024 29.720 29.700 0.074 0.000 0.750 162 E HN 0.227 nan 8.360 nan 0.000 0.458 163 R N 1.869 122.351 120.500 -0.031 0.000 2.073 163 R HA -0.139 4.201 4.340 0.000 0.000 0.234 163 R C 2.138 178.435 176.300 -0.005 0.000 1.134 163 R CA 1.779 57.870 56.100 -0.015 0.000 0.952 163 R CB -0.350 29.934 30.300 -0.027 0.000 0.850 163 R HN 0.002 nan 8.270 nan 0.000 0.433 164 R N -1.187 119.301 120.500 -0.020 0.000 2.091 164 R HA -0.212 4.128 4.340 0.000 0.000 0.238 164 R C 2.017 178.379 176.300 0.104 0.000 1.136 164 R CA 1.799 57.909 56.100 0.016 0.000 0.959 164 R CB -0.593 29.699 30.300 -0.013 0.000 0.856 164 R HN 0.387 nan 8.270 nan 0.000 0.437 165 Y N 1.475 121.787 120.300 0.019 0.000 2.242 165 Y HA -0.221 4.330 4.550 0.000 0.000 0.291 165 Y C 2.347 178.283 175.900 0.059 0.000 1.137 165 Y CA 1.963 60.119 58.100 0.094 0.000 1.181 165 Y CB -0.473 38.128 38.460 0.235 0.000 0.989 165 Y HN 0.210 nan 8.280 nan 0.000 0.527 166 Q N -0.126 119.624 119.800 -0.083 0.000 2.061 166 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 166 Q C 2.357 178.284 176.000 -0.122 0.000 0.984 166 Q CA 1.838 57.550 55.803 -0.152 0.000 0.846 166 Q CB -0.370 28.334 28.738 -0.057 0.000 0.902 166 Q HN 0.549 nan 8.270 nan 0.000 0.421 167 A N 0.561 123.347 122.820 -0.056 0.000 1.908 167 A HA -0.274 4.046 4.320 0.000 0.000 0.218 167 A C 1.936 179.497 177.584 -0.038 0.000 1.181 167 A CA 1.830 53.845 52.037 -0.037 0.000 0.627 167 A CB -0.609 18.384 19.000 -0.012 0.000 0.818 167 A HN 0.570 nan 8.150 nan 0.000 0.445 168 Q N -0.788 118.996 119.800 -0.026 0.000 2.079 168 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 168 Q C 1.995 177.961 176.000 -0.056 0.000 0.974 168 Q CA 1.261 57.064 55.803 -0.001 0.000 0.840 168 Q CB -0.240 28.555 28.738 0.095 0.000 0.898 168 Q HN 0.576 nan 8.270 nan 0.000 0.430 169 I N 1.407 121.867 120.570 -0.184 0.000 2.179 169 I HA -0.235 3.935 4.170 0.000 0.000 0.242 169 I C 1.714 177.766 176.117 -0.109 0.000 1.088 169 I CA 1.228 62.413 61.300 -0.191 0.000 1.357 169 I CB -1.246 36.536 38.000 -0.364 0.000 1.051 169 I HN 0.252 nan 8.210 nan 0.000 0.409 170 N N 1.425 120.064 118.700 -0.103 0.000 2.149 170 N HA -0.135 4.605 4.740 0.000 0.000 0.188 170 N C 1.923 177.407 175.510 -0.044 0.000 1.019 170 N CA 1.615 54.624 53.050 -0.067 0.000 0.857 170 N CB -0.407 38.045 38.487 -0.058 0.000 0.997 170 N HN 0.365 nan 8.380 nan 0.000 0.426 171 A N 0.841 123.642 122.820 -0.032 0.000 1.908 171 A HA -0.124 4.196 4.320 0.000 0.000 0.218 171 A C 2.197 179.778 177.584 -0.006 0.000 1.181 171 A CA 1.103 53.133 52.037 -0.013 0.000 0.627 171 A CB -0.659 18.340 19.000 -0.001 0.000 0.818 171 A HN 0.183 nan 8.150 nan 0.000 0.445 172 L N -0.387 120.834 121.223 -0.003 0.000 2.044 172 L HA -0.050 4.290 4.340 0.000 0.000 0.205 172 L C 2.253 179.112 176.870 -0.019 0.000 1.075 172 L CA 2.073 56.925 54.840 0.020 0.000 0.747 172 L CB -0.620 41.473 42.059 0.057 0.000 0.903 172 L HN 0.356 nan 8.230 nan 0.000 0.435 173 K N -0.961 119.406 120.400 -0.055 0.000 2.211 173 K HA -0.044 4.276 4.320 0.000 0.000 0.203 173 K C 2.028 178.588 176.600 -0.066 0.000 1.050 173 K CA 1.030 57.262 56.287 -0.092 0.000 0.945 173 K CB -0.268 32.176 32.500 -0.094 0.000 0.732 173 K HN 0.351 nan 8.250 nan 0.000 0.451 174 A N 1.198 123.993 122.820 -0.042 0.000 1.972 174 A HA -0.143 4.177 4.320 0.000 0.000 0.219 174 A C 2.172 179.744 177.584 -0.020 0.000 1.169 174 A CA 2.045 54.065 52.037 -0.029 0.000 0.635 174 A CB -0.731 18.257 19.000 -0.020 0.000 0.810 174 A HN 0.443 nan 8.150 nan 0.000 0.446 175 T N -3.580 110.966 114.554 -0.013 0.000 3.044 175 T HA 0.535 4.885 4.350 0.000 0.000 0.250 175 T C 0.269 174.969 174.700 0.000 0.000 1.081 175 T CA -0.023 62.077 62.100 -0.000 0.000 1.040 175 T CB -0.165 68.711 68.868 0.013 0.000 0.962 175 T HN 0.148 nan 8.240 nan 0.000 0.506 176 L N 1.377 122.587 121.223 -0.022 0.000 2.436 176 L HA 0.454 4.794 4.340 0.000 0.000 0.268 176 L C -0.981 175.834 176.870 -0.092 0.000 0.974 176 L CA -0.986 53.834 54.840 -0.032 0.000 0.826 176 L CB 2.312 44.366 42.059 -0.009 0.000 1.291 176 L HN -0.110 nan 8.230 nan 0.000 0.406 177 D N 1.026 121.386 120.400 -0.066 0.000 2.600 177 D HA 0.015 4.655 4.640 0.000 0.000 0.226 177 D C 1.416 177.622 176.300 -0.157 0.000 1.119 177 D CA 0.189 54.135 54.000 -0.090 0.000 1.051 177 D CB 0.608 41.384 40.800 -0.040 0.000 1.106 177 D HN 0.577 nan 8.370 nan 0.000 0.491 178 S N 1.737 117.227 115.700 -0.351 0.000 2.402 178 S HA -0.304 4.166 4.470 0.000 0.000 0.233 178 S C 1.660 176.016 174.600 -0.406 0.000 1.030 178 S CA 0.987 58.729 58.200 -0.764 0.000 1.003 178 S CB -0.253 62.108 63.200 -1.399 0.000 0.813 178 S HN 0.511 nan 8.310 nan 0.000 0.477 179 Q N 0.881 120.551 119.800 -0.217 0.000 2.291 179 Q HA -0.024 4.316 4.340 0.000 0.000 0.206 179 Q C 2.162 178.151 176.000 -0.018 0.000 0.976 179 Q CA 1.424 57.177 55.803 -0.083 0.000 0.875 179 Q CB -0.184 28.519 28.738 -0.058 0.000 0.927 179 Q HN 0.726 nan 8.270 nan 0.000 0.450 180 K N 0.233 120.625 120.400 -0.014 0.000 2.356 180 K HA 0.092 4.412 4.320 0.000 0.000 0.195 180 K C -0.148 176.503 176.600 0.086 0.000 1.037 180 K CA 0.041 56.348 56.287 0.033 0.000 1.014 180 K CB 0.504 33.019 32.500 0.025 0.000 0.815 180 K HN 0.041 nan 8.250 nan 0.000 0.507 181 I N 2.274 122.921 120.570 0.129 0.000 2.336 181 I HA 0.087 4.257 4.170 0.000 0.000 0.292 181 I C 0.032 176.326 176.117 0.296 0.000 0.991 181 I CA -0.820 60.637 61.300 0.262 0.000 1.227 181 I CB 1.779 40.032 38.000 0.421 0.000 1.366 181 I HN 0.047 nan 8.210 nan 0.000 0.466 182 T N 4.033 118.711 114.554 0.207 0.000 2.907 182 T HA 0.748 5.098 4.350 0.000 0.000 0.284 182 T C -0.228 174.511 174.700 0.064 0.000 1.004 182 T CA -0.673 61.498 62.100 0.118 0.000 1.063 182 T CB 1.639 70.551 68.868 0.074 0.000 0.992 182 T HN 0.451 nan 8.240 nan 0.000 0.483 183 V N -1.220 118.596 119.914 -0.163 0.000 3.078 183 V HA 0.953 5.073 4.120 0.000 0.000 0.311 183 V C -0.464 175.338 176.094 -0.487 0.000 1.138 183 V CA -0.888 61.238 62.300 -0.289 0.000 1.007 183 V CB 1.672 33.205 31.823 -0.483 0.000 1.045 183 V HN 1.125 nan 8.190 nan 0.000 0.432 184 S N 0.962 116.560 115.700 -0.170 0.000 2.536 184 S HA 0.813 5.283 4.470 0.000 0.000 0.271 184 S C -1.389 173.309 174.600 0.162 0.000 1.134 184 S CA -0.406 57.802 58.200 0.013 0.000 0.897 184 S CB 1.868 65.120 63.200 0.086 0.000 1.094 184 S HN 1.167 nan 8.310 nan 0.000 0.473 185 V N 5.990 126.047 119.914 0.238 0.000 2.444 185 V HA 0.608 4.728 4.120 0.000 0.000 0.294 185 V C -0.005 176.127 176.094 0.062 0.000 1.022 185 V CA -0.633 61.735 62.300 0.115 0.000 0.850 185 V CB 0.985 32.818 31.823 0.017 0.000 0.992 185 V HN 0.824 nan 8.190 nan 0.000 0.426 186 I N 2.123 122.703 120.570 0.017 0.000 2.957 186 I HA 0.861 5.031 4.170 0.000 0.000 0.310 186 I C -0.906 175.200 176.117 -0.019 0.000 1.063 186 I CA -0.808 60.512 61.300 0.034 0.000 1.033 186 I CB 2.428 40.476 38.000 0.080 0.000 1.230 186 I HN 0.660 nan 8.210 nan 0.000 0.447 187 Q N 2.900 122.709 119.800 0.014 0.000 2.284 187 Q HA 0.650 4.990 4.340 0.000 0.000 0.269 187 Q C -1.227 174.775 176.000 0.002 0.000 1.026 187 Q CA -0.754 55.061 55.803 0.020 0.000 0.831 187 Q CB 2.338 31.132 28.738 0.094 0.000 1.322 187 Q HN 1.020 nan 8.270 nan 0.000 0.419 188 A N 3.191 125.989 122.820 -0.036 0.000 2.520 188 A HA 0.280 4.600 4.320 0.000 0.000 0.245 188 A C -0.214 177.365 177.584 -0.009 0.000 1.072 188 A CA 0.247 52.249 52.037 -0.058 0.000 0.761 188 A CB 0.005 18.942 19.000 -0.104 0.000 1.004 188 A HN 0.677 nan 8.150 nan 0.000 0.499 189 N N 1.126 119.821 118.700 -0.008 0.000 2.725 189 N HA 0.249 4.989 4.740 0.000 0.000 0.248 189 N C -0.920 174.592 175.510 0.003 0.000 1.402 189 N CA -0.223 52.835 53.050 0.012 0.000 0.766 189 N CB 0.050 38.554 38.487 0.028 0.000 1.223 189 N HN 0.646 nan 8.380 nan 0.000 0.515 190 Q N 1.103 120.903 119.800 -0.000 0.000 2.453 190 Q HA -0.208 4.132 4.340 0.000 0.000 0.330 190 Q C 0.909 176.905 176.000 -0.007 0.000 1.417 190 Q CA 1.237 57.040 55.803 -0.000 0.000 0.902 190 Q CB -1.471 27.271 28.738 0.008 0.000 1.154 190 Q HN 0.963 nan 8.270 nan 0.000 0.395 191 G N -1.375 107.414 108.800 -0.018 0.000 2.284 191 G HA2 -0.310 3.650 3.960 0.000 0.000 0.230 191 G HA3 -0.310 3.650 3.960 0.000 0.000 0.230 191 G C 0.045 174.928 174.900 -0.029 0.000 1.021 191 G CA 0.335 45.422 45.100 -0.022 0.000 0.619 191 G HN 0.295 nan 8.290 nan 0.000 0.510 192 K N 0.406 120.793 120.400 -0.021 0.000 2.185 192 K HA 0.777 5.097 4.320 0.000 0.000 0.240 192 K C 0.130 176.717 176.600 -0.022 0.000 0.983 192 K CA -0.812 55.465 56.287 -0.017 0.000 0.873 192 K CB 1.416 33.915 32.500 -0.001 0.000 1.118 192 K HN 0.098 nan 8.250 nan 0.000 0.441 193 I N 1.953 122.513 120.570 -0.015 0.000 2.307 193 I HA 0.196 4.366 4.170 0.000 0.000 0.289 193 I C -0.244 175.887 176.117 0.023 0.000 1.021 193 I CA -0.436 60.861 61.300 -0.005 0.000 1.224 193 I CB 0.708 38.705 38.000 -0.005 0.000 1.376 193 I HN 0.603 nan 8.210 nan 0.000 0.470 194 N N 6.361 125.084 118.700 0.039 0.000 2.455 194 N HA 0.480 5.220 4.740 0.000 0.000 0.280 194 N C -0.603 174.959 175.510 0.087 0.000 1.055 194 N CA -0.124 52.963 53.050 0.063 0.000 0.961 194 N CB 2.079 40.611 38.487 0.075 0.000 1.121 194 N HN 0.485 nan 8.380 nan 0.000 0.476 198 S N 0.672 116.243 115.700 -0.215 0.000 2.776 198 S HA 0.266 4.736 4.470 0.000 0.000 0.284 198 S C -1.599 172.899 174.600 -0.170 0.000 1.160 198 S CA -0.506 57.541 58.200 -0.255 0.000 1.051 198 S CB 0.318 63.406 63.200 -0.186 0.000 1.037 198 S HN 0.359 nan 8.310 nan 0.000 0.485 199 Y N 7.997 128.171 120.300 -0.209 0.000 2.530 199 Y HA 0.206 4.756 4.550 -0.000 0.000 0.340 199 Y C 1.179 177.002 175.900 -0.127 0.000 1.247 199 Y CA 0.589 58.571 58.100 -0.197 0.000 1.727 199 Y CB -0.707 37.736 38.460 -0.029 0.000 1.613 199 Y HN 0.899 nan 8.280 nan 0.000 0.464 200 H N -0.070 118.886 119.070 -0.190 0.000 1.452 200 H HA -0.345 4.211 4.556 0.000 0.000 0.090 200 H C 1.663 176.937 175.328 -0.090 0.000 1.001 200 H CA 1.147 57.080 56.048 -0.192 0.000 1.901 200 H CB -1.302 28.268 29.762 -0.321 0.000 2.257 200 H HN 0.524 nan 8.280 nan 0.000 0.961 201 S N 0.862 116.604 115.700 0.071 0.000 2.368 201 S HA -0.083 4.387 4.470 0.000 0.000 0.224 201 S C 2.229 176.844 174.600 0.025 0.000 1.029 201 S CA 1.123 59.319 58.200 -0.006 0.000 0.988 201 S CB -0.295 62.876 63.200 -0.049 0.000 0.838 201 S HN 0.353 nan 8.310 nan 0.000 0.462 202 L N 2.210 123.483 121.223 0.085 0.000 1.990 202 L HA -0.065 4.275 4.340 0.000 0.000 0.213 202 L C 2.300 179.178 176.870 0.013 0.000 1.072 202 L CA 2.288 57.137 54.840 0.014 0.000 0.755 202 L CB -1.433 40.651 42.059 0.041 0.000 0.889 202 L HN 0.320 nan 8.230 nan 0.000 0.432 203 G N -1.190 107.670 108.800 0.101 0.000 2.422 203 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 203 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 203 G C 1.810 176.735 174.900 0.043 0.000 1.146 203 G CA 0.828 45.976 45.100 0.080 0.000 0.769 203 G HN 0.445 nan 8.290 nan 0.000 0.547 204 R N -0.180 120.336 120.500 0.026 0.000 2.081 204 R HA -0.026 4.314 4.340 0.000 0.000 0.235 204 R C 2.580 178.957 176.300 0.128 0.000 1.131 204 R CA 1.501 57.627 56.100 0.043 0.000 0.960 204 R CB -0.365 29.933 30.300 -0.004 0.000 0.856 204 R HN 0.240 nan 8.270 nan 0.000 0.436 205 V N 1.284 121.277 119.914 0.131 0.000 2.358 205 V HA -0.226 3.894 4.120 0.000 0.000 0.246 205 V C 2.370 178.575 176.094 0.184 0.000 1.047 205 V CA 1.629 64.043 62.300 0.191 0.000 1.035 205 V CB -0.399 31.511 31.823 0.146 0.000 0.658 205 V HN 0.323 nan 8.190 nan 0.000 0.452 206 L N -0.463 120.845 121.223 0.141 0.000 2.012 206 L HA -0.216 4.124 4.340 0.000 0.000 0.210 206 L C 2.827 179.951 176.870 0.424 0.000 1.073 206 L CA 1.858 56.843 54.840 0.241 0.000 0.748 206 L CB -0.653 41.461 42.059 0.091 0.000 0.891 206 L HN 0.254 nan 8.230 nan 0.000 0.431 207 R N -0.139 120.551 120.500 0.316 0.000 2.070 207 R HA -0.158 4.182 4.340 0.000 0.000 0.233 207 R C 1.961 178.362 176.300 0.169 0.000 1.137 207 R CA 1.650 57.887 56.100 0.229 0.000 0.945 207 R CB -0.570 29.767 30.300 0.062 0.000 0.845 207 R HN 0.368 nan 8.270 nan 0.000 0.430 208 D N 0.806 121.294 120.400 0.147 0.000 2.144 208 D HA -0.114 4.526 4.640 0.000 0.000 0.199 208 D C 1.723 178.052 176.300 0.048 0.000 0.984 208 D CA 1.427 55.482 54.000 0.092 0.000 0.834 208 D CB -0.230 40.632 40.800 0.103 0.000 0.955 208 D HN 0.259 nan 8.370 nan 0.000 0.465 209 A N -0.206 122.672 122.820 0.098 0.000 2.121 209 A HA 0.228 4.548 4.320 0.000 0.000 0.218 209 A C 1.864 179.379 177.584 -0.115 0.000 1.154 209 A CA 1.669 53.722 52.037 0.027 0.000 0.679 209 A CB -0.316 18.797 19.000 0.189 0.000 0.795 209 A HN 0.327 nan 8.150 nan 0.000 0.458 210 G N -2.736 106.052 108.800 -0.020 0.000 2.144 210 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 210 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 210 G C -0.013 174.834 174.900 -0.087 0.000 0.988 210 G CA -0.093 44.965 45.100 -0.069 0.000 0.659 210 G HN 0.301 nan 8.290 nan 0.000 0.522 211 F N 1.219 121.210 119.950 0.068 0.000 2.506 211 F HA 0.518 5.045 4.527 0.000 0.000 0.351 211 F C 1.547 177.413 175.800 0.110 0.000 1.136 211 F CA 0.009 58.038 58.000 0.049 0.000 1.298 211 F CB 0.551 39.541 39.000 -0.017 0.000 1.145 211 F HN -0.028 nan 8.300 nan 0.000 0.593 212 R N 2.051 122.708 120.500 0.262 0.000 2.404 212 R HA 0.470 4.810 4.340 0.000 0.000 0.291 212 R C -1.177 175.209 176.300 0.143 0.000 1.025 212 R CA -0.613 55.625 56.100 0.230 0.000 0.991 212 R CB 0.904 31.297 30.300 0.154 0.000 1.053 212 R HN 0.464 nan 8.270 nan 0.000 0.479 213 F N 1.926 121.934 119.950 0.096 0.000 2.483 213 F HA 0.393 4.920 4.527 -0.000 0.000 0.329 213 F C -1.560 174.286 175.800 0.076 0.000 1.064 213 F CA -2.410 55.636 58.000 0.078 0.000 0.986 213 F CB 1.216 40.234 39.000 0.031 0.000 1.218 213 F HN 0.282 nan 8.300 nan 0.000 0.484 214 P HA 0.036 nan 4.420 nan 0.000 0.269 214 P C -2.170 175.229 177.300 0.164 0.000 1.217 214 P CA -0.782 62.416 63.100 0.163 0.000 0.783 214 P CB 0.095 31.881 31.700 0.143 0.000 0.898 215 P HA -0.154 nan 4.420 nan 0.000 0.216 215 P C 1.468 178.830 177.300 0.103 0.000 1.150 215 P CA 0.820 63.983 63.100 0.106 0.000 0.837 215 P CB -0.165 31.584 31.700 0.082 0.000 0.786 216 L N -0.842 120.442 121.223 0.101 0.000 2.079 216 L HA -0.148 4.192 4.340 0.000 0.000 0.210 216 L C 2.193 179.126 176.870 0.105 0.000 1.081 216 L CA 1.774 56.669 54.840 0.093 0.000 0.752 216 L CB -1.059 41.053 42.059 0.088 0.000 0.896 216 L HN -0.100 nan 8.230 nan 0.000 0.433 217 I N -1.299 119.351 120.570 0.134 0.000 2.406 217 I HA -0.155 4.015 4.170 0.000 0.000 0.249 217 I C 2.274 178.456 176.117 0.107 0.000 1.122 217 I CA 0.494 61.868 61.300 0.124 0.000 1.431 217 I CB -0.343 37.771 38.000 0.190 0.000 1.087 217 I HN 0.200 nan 8.210 nan 0.000 0.424 218 E N 0.806 121.084 120.200 0.130 0.000 2.118 218 E HA -0.158 4.192 4.350 0.000 0.000 0.195 218 E C 2.342 179.033 176.600 0.151 0.000 0.992 218 E CA 1.233 57.720 56.400 0.145 0.000 0.804 218 E CB -0.200 29.580 29.700 0.134 0.000 0.741 218 E HN 0.380 nan 8.360 nan 0.000 0.458 219 S N 0.747 116.511 115.700 0.108 0.000 2.399 219 S HA -0.060 4.410 4.470 0.000 0.000 0.231 219 S C 1.234 175.867 174.600 0.055 0.000 1.022 219 S CA 0.237 58.479 58.200 0.070 0.000 0.983 219 S CB -0.183 63.052 63.200 0.059 0.000 0.803 219 S HN 0.217 nan 8.310 nan 0.000 0.480 220 I N 4.215 124.836 120.570 0.085 0.000 2.752 220 I HA 0.046 4.216 4.170 0.000 0.000 0.289 220 I C -2.044 174.046 176.117 -0.045 0.000 1.197 220 I CA -1.601 59.732 61.300 0.055 0.000 1.432 220 I CB 0.005 38.068 38.000 0.104 0.000 1.359 220 I HN 0.041 nan 8.210 nan 0.000 0.571 221 P HA 0.063 nan 4.420 nan 0.000 0.272 221 P C -0.711 176.391 177.300 -0.330 0.000 1.223 221 P CA -0.324 62.658 63.100 -0.196 0.000 0.784 221 P CB 0.423 32.057 31.700 -0.110 0.000 0.923 222 E N 0.550 120.468 120.200 -0.470 0.000 2.414 222 E HA 0.202 4.552 4.350 0.000 0.000 0.263 222 E C 1.184 177.683 176.600 -0.168 0.000 1.000 222 E CA 0.484 56.608 56.400 -0.461 0.000 0.914 222 E CB -0.345 29.160 29.700 -0.326 0.000 0.948 222 E HN 0.812 nan 8.360 nan 0.000 0.444 223 G N 2.300 111.058 108.800 -0.069 0.000 2.184 223 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 223 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 223 G C 0.482 175.361 174.900 -0.035 0.000 0.975 223 G CA 0.042 45.120 45.100 -0.038 0.000 0.642 223 G HN 0.820 nan 8.290 nan 0.000 0.536 224 G N -0.717 108.062 108.800 -0.034 0.000 2.552 224 G HA2 0.926 4.886 3.960 0.000 0.000 0.324 224 G HA3 0.926 4.886 3.960 0.000 0.000 0.324 224 G C -0.117 174.787 174.900 0.007 0.000 1.217 224 G CA -0.173 44.917 45.100 -0.018 0.000 0.989 224 G HN 1.124 nan 8.290 nan 0.000 0.490 228 V N 0.744 120.671 119.914 0.022 0.000 2.656 228 V HA 0.459 4.579 4.120 0.000 0.000 0.307 228 V C 0.368 176.464 176.094 0.004 0.000 1.051 228 V CA -0.724 61.588 62.300 0.020 0.000 0.893 228 V CB 2.024 33.865 31.823 0.030 0.000 0.999 228 V HN 0.561 nan 8.190 nan 0.000 0.426 229 S N 2.552 118.252 115.700 -0.000 0.000 2.549 229 S HA 0.313 4.783 4.470 0.000 0.000 0.286 229 S C 1.549 176.128 174.600 -0.035 0.000 1.314 229 S CA 0.231 58.422 58.200 -0.015 0.000 1.062 229 S CB 1.112 64.306 63.200 -0.010 0.000 0.865 229 S HN 1.130 nan 8.310 nan 0.000 0.498 230 A N 4.174 126.958 122.820 -0.059 0.000 1.958 230 A HA -0.178 4.142 4.320 0.000 0.000 0.221 230 A C 2.031 179.514 177.584 -0.169 0.000 1.178 230 A CA 1.993 53.967 52.037 -0.105 0.000 0.642 230 A CB -0.604 18.325 19.000 -0.119 0.000 0.816 230 A HN 0.959 nan 8.150 nan 0.000 0.453 231 E N 0.226 120.336 120.200 -0.148 0.000 2.482 231 E HA -0.117 4.233 4.350 0.000 0.000 0.196 231 E C 1.252 177.819 176.600 -0.055 0.000 1.047 231 E CA 0.551 56.851 56.400 -0.166 0.000 0.869 231 E CB -0.339 29.311 29.700 -0.084 0.000 0.836 231 E HN 0.675 nan 8.360 nan 0.000 0.520 232 R N 0.399 120.884 120.500 -0.026 0.000 2.391 232 R HA 0.156 4.496 4.340 0.000 0.000 0.249 232 R C 1.657 177.983 176.300 0.044 0.000 0.957 232 R CA -0.269 55.845 56.100 0.024 0.000 1.093 232 R CB -0.086 30.230 30.300 0.027 0.000 1.156 232 R HN 0.047 nan 8.270 nan 0.000 0.526 233 L N 1.983 123.220 121.223 0.023 0.000 2.043 233 L HA -0.099 4.241 4.340 0.000 0.000 0.212 233 L C -0.989 175.964 176.870 0.138 0.000 1.075 233 L CA 1.976 56.862 54.840 0.076 0.000 0.752 233 L CB -0.707 41.389 42.059 0.061 0.000 0.891 233 L HN 0.025 nan 8.230 nan 0.000 0.432 234 P HA -0.188 nan 4.420 nan 0.000 0.218 234 P C 1.096 178.462 177.300 0.109 0.000 1.146 234 P CA 1.396 64.587 63.100 0.152 0.000 0.813 234 P CB -0.079 31.716 31.700 0.159 0.000 0.778 235 E N -1.066 119.193 120.200 0.099 0.000 2.418 235 E HA -0.033 4.317 4.350 0.000 0.000 0.197 235 E C 1.194 177.853 176.600 0.097 0.000 1.026 235 E CA 0.514 56.967 56.400 0.088 0.000 0.862 235 E CB -0.300 29.446 29.700 0.077 0.000 0.799 235 E HN 0.338 nan 8.360 nan 0.000 0.518 236 L N 0.365 121.652 121.223 0.106 0.000 2.693 236 L HA 0.179 4.519 4.340 0.000 0.000 0.235 236 L C 0.526 177.467 176.870 0.120 0.000 1.127 236 L CA -0.461 54.450 54.840 0.118 0.000 0.914 236 L CB 0.310 42.440 42.059 0.118 0.000 1.193 236 L HN -0.051 nan 8.230 nan 0.000 0.502 237 D N 1.158 121.622 120.400 0.108 0.000 2.357 237 D HA 0.553 5.193 4.640 0.000 0.000 0.242 237 D C -0.143 176.195 176.300 0.063 0.000 1.153 237 D CA 0.466 54.519 54.000 0.089 0.000 0.918 237 D CB 1.400 42.245 40.800 0.076 0.000 1.181 237 D HN 0.196 nan 8.370 nan 0.000 0.435 238 A N 2.035 124.877 122.820 0.037 0.000 2.540 238 A HA 0.296 4.616 4.320 0.000 0.000 0.291 238 A C 0.446 178.015 177.584 -0.025 0.000 1.083 238 A CA -0.518 51.531 52.037 0.020 0.000 0.650 238 A CB 0.566 19.577 19.000 0.018 0.000 1.292 238 A HN 0.453 nan 8.150 nan 0.000 0.435 239 D N -0.298 120.095 120.400 -0.013 0.000 2.116 239 D HA -0.056 4.584 4.640 0.000 0.000 0.193 239 D C -0.057 176.009 176.300 -0.390 0.000 0.998 239 D CA 2.188 56.113 54.000 -0.124 0.000 0.836 239 D CB -0.158 40.684 40.800 0.070 0.000 0.951 239 D HN 0.391 nan 8.370 nan 0.000 0.449 240 F N -0.491 119.400 119.950 -0.100 0.000 2.520 240 F HA 0.401 4.928 4.527 -0.000 0.000 0.322 240 F C -0.146 175.521 175.800 -0.222 0.000 1.103 240 F CA -1.039 56.828 58.000 -0.222 0.000 0.926 240 F CB 2.264 41.055 39.000 -0.349 0.000 1.154 240 F HN -0.429 nan 8.300 nan 0.000 0.453 241 V N 3.958 123.806 119.914 -0.109 0.000 2.448 241 V HA 0.409 4.529 4.120 0.000 0.000 0.295 241 V C -0.638 175.261 176.094 -0.325 0.000 1.025 241 V CA -0.898 61.371 62.300 -0.051 0.000 0.859 241 V CB 1.344 33.265 31.823 0.163 0.000 0.988 241 V HN 0.497 nan 8.190 nan 0.000 0.431 242 F N 2.889 122.752 119.950 -0.146 0.000 2.425 242 F HA 0.849 5.376 4.527 -0.000 0.000 0.331 242 F C 0.559 176.196 175.800 -0.272 0.000 1.085 242 F CA -0.289 57.561 58.000 -0.249 0.000 1.028 242 F CB 1.855 40.740 39.000 -0.191 0.000 1.177 242 F HN 0.600 nan 8.300 nan 0.000 0.487 243 A N 0.759 123.490 122.820 -0.149 0.000 2.564 243 A HA 0.876 5.196 4.320 0.000 0.000 0.288 243 A C -0.706 176.858 177.584 -0.034 0.000 1.164 243 A CA -0.587 51.388 52.037 -0.103 0.000 0.712 243 A CB 1.538 20.529 19.000 -0.016 0.000 1.303 243 A HN 0.719 nan 8.150 nan 0.000 0.418 244 T N -1.567 112.982 114.554 -0.008 0.000 2.916 244 T HA 0.826 5.176 4.350 0.000 0.000 0.292 244 T C -0.794 174.018 174.700 0.186 0.000 1.064 244 T CA -0.566 61.569 62.100 0.059 0.000 1.011 244 T CB 1.611 70.478 68.868 -0.001 0.000 1.152 244 T HN 1.513 nan 8.240 nan 0.000 0.510 245 W N 0.242 121.564 121.300 0.038 0.000 3.032 245 W HA 0.644 5.304 4.660 -0.000 0.000 0.335 245 W C -1.271 175.273 176.519 0.041 0.000 1.154 245 W CA -1.173 56.196 57.345 0.040 0.000 1.204 245 W CB 1.031 30.516 29.460 0.042 0.000 1.416 245 W HN 0.688 nan 8.180 nan 0.000 0.521 246 R N 0.961 121.567 120.500 0.177 0.000 2.349 246 R HA 0.343 4.683 4.340 0.000 0.000 0.299 246 R C 1.356 177.747 176.300 0.152 0.000 1.027 246 R CA 0.041 56.157 56.100 0.026 0.000 0.958 246 R CB 1.622 31.962 30.300 0.066 0.000 1.047 246 R HN 0.875 nan 8.270 nan 0.000 0.468 247 G N 1.798 110.579 108.800 -0.033 0.000 2.572 247 G HA2 -0.131 3.829 3.960 0.000 0.000 0.216 247 G HA3 -0.131 3.829 3.960 0.000 0.000 0.216 247 G C 0.051 175.011 174.900 0.101 0.000 1.133 247 G CA -0.014 45.148 45.100 0.103 0.000 0.791 247 G HN 0.540 nan 8.290 nan 0.000 0.538 248 D N 1.113 121.549 120.400 0.060 0.000 2.571 248 D HA 0.244 4.884 4.640 0.000 0.000 0.231 248 D C 1.085 177.419 176.300 0.057 0.000 1.133 248 D CA 0.978 55.004 54.000 0.043 0.000 0.862 248 D CB 0.099 40.924 40.800 0.041 0.000 1.179 248 D HN 0.134 nan 8.370 nan 0.000 0.474 249 T N 1.160 115.735 114.554 0.035 0.000 3.803 249 T HA -0.091 4.259 4.350 0.000 0.000 0.376 249 T C 1.016 175.742 174.700 0.044 0.000 0.761 249 T CA 0.677 62.796 62.100 0.033 0.000 1.962 249 T CB -1.916 66.972 68.868 0.032 0.000 1.780 249 T HN 1.068 nan 8.240 nan 0.000 0.771 250 G N -0.543 108.288 108.800 0.050 0.000 2.249 250 G HA2 0.026 3.986 3.960 0.000 0.000 0.273 250 G HA3 0.026 3.986 3.960 0.000 0.000 0.273 250 G C 0.482 175.433 174.900 0.085 0.000 1.036 250 G CA 0.085 45.220 45.100 0.060 0.000 0.824 250 G HN 1.641 nan 8.290 nan 0.000 0.504 251 G N -0.830 108.048 108.800 0.131 0.000 2.491 251 G HA2 0.542 4.502 3.960 0.000 0.000 0.242 251 G HA3 0.542 4.502 3.960 0.000 0.000 0.242 251 G C -0.067 174.985 174.900 0.253 0.000 1.266 251 G CA 0.154 45.365 45.100 0.185 0.000 0.844 251 G HN 0.487 nan 8.290 nan 0.000 0.571 252 K N 1.698 122.160 120.400 0.103 0.000 2.482 252 K HA 0.446 4.766 4.320 0.000 0.000 0.257 252 K C -1.834 174.485 176.600 -0.468 0.000 0.969 252 K CA -1.726 54.403 56.287 -0.264 0.000 0.842 252 K CB 2.768 35.153 32.500 -0.192 0.000 1.359 252 K HN 0.074 nan 8.250 nan 0.000 0.441 253 P HA -0.195 nan 4.420 nan 0.000 0.216 253 P C 0.382 177.527 177.300 -0.258 0.000 1.150 253 P CA 1.343 63.930 63.100 -0.855 0.000 0.843 253 P CB 0.349 31.503 31.700 -0.910 0.000 0.787 254 Q N -0.555 119.120 119.800 -0.208 0.000 2.181 254 Q HA -0.161 4.179 4.340 0.000 0.000 0.205 254 Q C 1.773 177.764 176.000 -0.016 0.000 0.980 254 Q CA 1.418 57.177 55.803 -0.072 0.000 0.862 254 Q CB -1.103 27.592 28.738 -0.072 0.000 0.905 254 Q HN 0.352 nan 8.270 nan 0.000 0.429 255 D N 0.067 120.457 120.400 -0.016 0.000 2.144 255 D HA -0.158 4.482 4.640 0.000 0.000 0.199 255 D C 1.676 178.007 176.300 0.051 0.000 0.984 255 D CA 1.033 55.052 54.000 0.031 0.000 0.834 255 D CB 0.008 40.843 40.800 0.058 0.000 0.955 255 D HN 0.221 nan 8.370 nan 0.000 0.465 256 E N 0.714 120.959 120.200 0.075 0.000 2.106 256 E HA -0.055 4.295 4.350 0.000 0.000 0.192 256 E C 2.292 178.907 176.600 0.025 0.000 0.984 256 E CA 0.412 56.862 56.400 0.083 0.000 0.806 256 E CB -0.290 29.513 29.700 0.171 0.000 0.750 256 E HN 0.245 nan 8.360 nan 0.000 0.458 257 L N -0.341 120.929 121.223 0.078 0.000 2.046 257 L HA -0.153 4.187 4.340 0.000 0.000 0.208 257 L C 2.423 179.358 176.870 0.109 0.000 1.077 257 L CA 1.260 56.183 54.840 0.139 0.000 0.747 257 L CB -0.549 41.635 42.059 0.208 0.000 0.896 257 L HN 0.167 nan 8.230 nan 0.000 0.432 258 A N -0.853 122.008 122.820 0.069 0.000 1.968 258 A HA -0.041 4.279 4.320 0.000 0.000 0.217 258 A C 1.516 179.108 177.584 0.014 0.000 1.169 258 A CA 1.062 53.133 52.037 0.057 0.000 0.638 258 A CB -0.623 18.402 19.000 0.042 0.000 0.812 258 A HN 0.354 nan 8.150 nan 0.000 0.446 262 K N 0.520 120.928 120.400 0.013 0.000 2.459 262 K HA 0.203 4.523 4.320 0.000 0.000 0.193 262 K C 0.381 176.970 176.600 -0.018 0.000 1.030 262 K CA 0.339 56.629 56.287 0.004 0.000 1.026 262 K CB 1.048 33.549 32.500 0.001 0.000 0.809 262 K HN -0.063 nan 8.250 nan 0.000 0.504 266 G N 1.830 110.719 108.800 0.149 0.000 2.153 266 G HA2 -0.294 3.666 3.960 0.000 0.000 0.252 266 G HA3 -0.294 3.666 3.960 0.000 0.000 0.252 266 G C 1.100 176.088 174.900 0.146 0.000 0.994 266 G CA 0.710 45.849 45.100 0.065 0.000 0.698 266 G HN 0.799 nan 8.290 nan 0.000 0.521 267 W N -0.775 120.607 121.300 0.136 0.000 2.292 267 W HA -0.267 4.393 4.660 -0.000 0.000 0.304 267 W C 2.206 178.819 176.519 0.158 0.000 1.228 267 W CA 1.247 58.671 57.345 0.131 0.000 1.241 267 W CB -1.671 27.774 29.460 -0.025 0.000 1.142 267 W HN 0.586 nan 8.180 nan 0.000 0.520 268 c N 2.202 120.206 118.600 -0.994 0.000 2.401 268 c HA -0.230 4.340 4.570 0.000 0.000 0.276 268 c C 2.901 176.768 174.090 -0.373 0.000 1.233 268 c CA 1.868 57.580 56.329 -1.028 0.000 1.753 268 c CB -1.009 40.792 42.510 -1.182 0.000 2.029 268 c HN 0.387 nan 8.230 nan 0.000 0.478 269 Q N -0.499 119.155 119.800 -0.244 0.000 2.291 269 Q HA -0.061 4.279 4.340 0.000 0.000 0.206 269 Q C 1.685 177.545 176.000 -0.234 0.000 0.976 269 Q CA 1.374 57.037 55.803 -0.233 0.000 0.875 269 Q CB -0.536 28.033 28.738 -0.282 0.000 0.927 269 Q HN 0.828 nan 8.270 nan 0.000 0.450 270 F N -0.237 119.674 119.950 -0.065 0.000 2.780 270 F HA 0.079 4.606 4.527 -0.000 0.000 0.299 270 F C 0.625 176.432 175.800 0.011 0.000 1.146 270 F CA 0.205 58.205 58.000 -0.001 0.000 1.428 270 F CB 0.398 39.431 39.000 0.054 0.000 1.115 270 F HN -0.108 nan 8.300 nan 0.000 0.583 271 L N 0.046 121.340 121.223 0.118 0.000 2.343 271 L HA 0.251 4.591 4.340 0.000 0.000 0.278 271 L C 1.424 178.282 176.870 -0.020 0.000 0.996 271 L CA -0.472 54.413 54.840 0.075 0.000 0.831 271 L CB 1.673 43.813 42.059 0.136 0.000 1.232 271 L HN 0.015 nan 8.230 nan 0.000 0.413 272 T N -0.768 113.768 114.554 -0.029 0.000 2.759 272 T HA -0.238 4.112 4.350 0.000 0.000 0.269 272 T C 1.778 176.424 174.700 -0.089 0.000 1.042 272 T CA 1.325 63.384 62.100 -0.068 0.000 1.140 272 T CB -0.049 68.782 68.868 -0.062 0.000 0.864 272 T HN 0.636 nan 8.240 nan 0.000 0.455 273 A N 0.452 123.229 122.820 -0.072 0.000 1.908 273 A HA -0.084 4.236 4.320 0.000 0.000 0.218 273 A C 2.884 180.434 177.584 -0.056 0.000 1.181 273 A CA 1.658 53.633 52.037 -0.104 0.000 0.627 273 A CB -1.606 17.357 19.000 -0.061 0.000 0.818 273 A HN 0.717 nan 8.150 nan 0.000 0.445 274 c N -0.584 118.002 118.600 -0.022 0.000 2.453 274 c HA -0.052 4.518 4.570 0.000 0.000 0.277 274 c C 2.895 176.886 174.090 -0.165 0.000 1.262 274 c CA 1.181 57.446 56.329 -0.106 0.000 1.718 274 c CB -1.280 41.050 42.510 -0.300 0.000 2.031 274 c HN 0.635 nan 8.230 nan 0.000 0.480 275 R N 0.473 120.874 120.500 -0.166 0.000 2.091 275 R HA -0.110 4.230 4.340 0.000 0.000 0.238 275 R C 2.112 178.337 176.300 -0.125 0.000 1.136 275 R CA 1.924 57.931 56.100 -0.156 0.000 0.959 275 R CB -0.535 29.681 30.300 -0.140 0.000 0.856 275 R HN 0.508 nan 8.270 nan 0.000 0.437 276 S N -0.825 114.803 115.700 -0.120 0.000 2.593 276 S HA 0.122 4.592 4.470 0.000 0.000 0.217 276 S C 0.964 175.496 174.600 -0.112 0.000 0.966 276 S CA 0.578 58.707 58.200 -0.118 0.000 0.914 276 S CB 0.996 64.110 63.200 -0.142 0.000 0.776 276 S HN 0.661 nan 8.310 nan 0.000 0.523 277 G N 2.188 110.932 108.800 -0.094 0.000 2.182 277 G HA2 -0.253 3.707 3.960 0.000 0.000 0.248 277 G HA3 -0.253 3.707 3.960 0.000 0.000 0.248 277 G C 0.246 175.108 174.900 -0.063 0.000 1.042 277 G CA -0.257 44.809 45.100 -0.057 0.000 0.775 277 G HN 0.494 nan 8.290 nan 0.000 0.501 278 R N -0.825 119.602 120.500 -0.121 0.000 2.700 278 R HA 0.272 4.612 4.340 0.000 0.000 0.377 278 R C -0.215 176.031 176.300 -0.091 0.000 1.130 278 R CA -0.501 55.466 56.100 -0.223 0.000 1.055 278 R CB 0.579 30.435 30.300 -0.739 0.000 1.387 278 R HN 0.415 nan 8.270 nan 0.000 0.580 279 Y N 0.729 120.963 120.300 -0.111 0.000 2.335 279 Y HA 0.350 4.900 4.550 -0.000 0.000 0.339 279 Y C -0.684 175.183 175.900 -0.055 0.000 0.987 279 Y CA -0.768 57.294 58.100 -0.062 0.000 1.140 279 Y CB 1.011 39.493 38.460 0.037 0.000 1.173 279 Y HN -0.249 nan 8.280 nan 0.000 0.486 280 V N 8.254 127.800 119.914 -0.614 0.000 2.444 280 V HA 0.369 4.489 4.120 0.000 0.000 0.294 280 V C -0.494 175.407 176.094 -0.321 0.000 1.022 280 V CA -0.946 61.122 62.300 -0.387 0.000 0.850 280 V CB 1.511 33.038 31.823 -0.493 0.000 0.992 280 V HN 0.681 nan 8.190 nan 0.000 0.426 281 L N 5.960 127.138 121.223 -0.076 0.000 2.282 281 L HA 0.636 4.976 4.340 0.000 0.000 0.288 281 L C -0.691 176.370 176.870 0.318 0.000 1.033 281 L CA -0.236 54.677 54.840 0.122 0.000 0.807 281 L CB 1.651 43.809 42.059 0.165 0.000 1.209 281 L HN 0.508 nan 8.230 nan 0.000 0.423 282 I N 1.813 122.584 120.570 0.335 0.000 2.498 282 I HA 0.189 4.359 4.170 0.000 0.000 0.290 282 I C 0.224 176.299 176.117 -0.070 0.000 1.032 282 I CA -0.345 61.079 61.300 0.207 0.000 1.073 282 I CB 2.253 40.324 38.000 0.118 0.000 1.251 282 I HN 0.478 nan 8.210 nan 0.000 0.426 283 S N 5.074 120.604 115.700 -0.283 0.000 2.544 283 S HA 0.022 4.492 4.470 0.000 0.000 0.290 283 S C 1.362 175.670 174.600 -0.486 0.000 1.276 283 S CA 0.174 57.851 58.200 -0.871 0.000 1.075 283 S CB 0.286 63.144 63.200 -0.570 0.000 0.849 283 S HN 0.704 nan 8.310 nan 0.000 0.494 284 R N 3.482 123.673 120.500 -0.514 0.000 2.075 284 R HA -0.086 4.254 4.340 0.000 0.000 0.232 284 R C 2.168 178.378 176.300 -0.151 0.000 1.126 284 R CA 1.882 57.863 56.100 -0.199 0.000 0.963 284 R CB -0.347 29.879 30.300 -0.122 0.000 0.858 284 R HN 0.904 nan 8.270 nan 0.000 0.435 285 E N 0.288 120.367 120.200 -0.202 0.000 2.085 285 E HA -0.246 4.104 4.350 0.000 0.000 0.194 285 E C 1.466 177.993 176.600 -0.121 0.000 0.994 285 E CA 1.885 58.198 56.400 -0.145 0.000 0.801 285 E CB 0.111 29.729 29.700 -0.136 0.000 0.743 285 E HN 0.405 nan 8.360 nan 0.000 0.453 286 E N 0.061 120.188 120.200 -0.121 0.000 2.152 286 E HA -0.085 4.265 4.350 0.000 0.000 0.192 286 E C 1.778 178.340 176.600 -0.063 0.000 0.983 286 E CA 1.059 57.410 56.400 -0.082 0.000 0.818 286 E CB -0.114 29.543 29.700 -0.072 0.000 0.758 286 E HN 0.385 nan 8.360 nan 0.000 0.467 287 A N 1.039 123.831 122.820 -0.045 0.000 1.968 287 A HA -0.080 4.240 4.320 0.000 0.000 0.217 287 A C 2.172 179.761 177.584 0.008 0.000 1.169 287 A CA 1.141 53.199 52.037 0.035 0.000 0.638 287 A CB -0.668 18.419 19.000 0.144 0.000 0.812 287 A HN 0.407 nan 8.150 nan 0.000 0.446 288 I N -3.745 116.744 120.570 -0.136 0.000 3.427 288 I HA 0.158 4.328 4.170 0.000 0.000 0.288 288 I C 1.082 176.985 176.117 -0.358 0.000 1.249 288 I CA 0.228 61.260 61.300 -0.447 0.000 1.421 288 I CB -0.205 37.441 38.000 -0.590 0.000 1.086 288 I HN 0.135 nan 8.210 nan 0.000 0.448 289 S N 2.309 117.898 115.700 -0.185 0.000 2.564 289 S HA 0.152 4.622 4.470 0.000 0.000 0.278 289 S C 0.771 175.308 174.600 -0.105 0.000 1.333 289 S CA -0.365 57.759 58.200 -0.126 0.000 1.048 289 S CB 0.264 63.417 63.200 -0.079 0.000 0.900 289 S HN 0.388 nan 8.310 nan 0.000 0.505 290 N N 2.438 121.085 118.700 -0.089 0.000 2.276 290 N HA 0.053 4.793 4.740 0.000 0.000 0.212 290 N C 0.073 175.495 175.510 -0.146 0.000 1.127 290 N CA 0.013 52.998 53.050 -0.109 0.000 0.834 290 N CB 0.238 38.681 38.487 -0.073 0.000 1.014 290 N HN 0.678 nan 8.380 nan 0.000 0.491 291 S N -0.448 115.203 115.700 -0.082 0.000 2.579 291 S HA 0.151 4.621 4.470 0.000 0.000 0.275 291 S C 1.188 175.651 174.600 -0.229 0.000 1.345 291 S CA -0.449 57.723 58.200 -0.046 0.000 1.031 291 S CB 0.443 63.670 63.200 0.045 0.000 0.892 291 S HN 0.039 nan 8.310 nan 0.000 0.529 292 F N 1.472 121.292 119.950 -0.217 0.000 2.216 292 F HA -0.002 4.525 4.527 -0.000 0.000 0.300 292 F C 2.717 178.441 175.800 -0.127 0.000 1.085 292 F CA 1.381 59.231 58.000 -0.251 0.000 1.326 292 F CB -1.097 37.754 39.000 -0.248 0.000 1.027 292 F HN 0.807 nan 8.300 nan 0.000 0.497 293 A N -0.601 122.284 122.820 0.108 0.000 1.865 293 A HA -0.221 4.099 4.320 0.000 0.000 0.217 293 A C 2.447 180.043 177.584 0.020 0.000 1.191 293 A CA 2.272 54.345 52.037 0.060 0.000 0.623 293 A CB -1.226 17.803 19.000 0.048 0.000 0.826 293 A HN 0.305 nan 8.150 nan 0.000 0.444 294 S N -0.190 115.500 115.700 -0.017 0.000 2.370 294 S HA -0.120 4.350 4.470 0.000 0.000 0.226 294 S C 1.810 176.384 174.600 -0.044 0.000 1.033 294 S CA 1.533 59.710 58.200 -0.039 0.000 1.011 294 S CB -0.510 62.651 63.200 -0.066 0.000 0.852 294 S HN 0.499 nan 8.310 nan 0.000 0.457 295 L N 0.826 121.994 121.223 -0.093 0.000 2.083 295 L HA -0.081 4.260 4.340 0.000 0.000 0.209 295 L C 2.752 179.663 176.870 0.068 0.000 1.083 295 L CA 1.224 56.015 54.840 -0.082 0.000 0.752 295 L CB -1.113 40.728 42.059 -0.364 0.000 0.899 295 L HN 0.407 nan 8.230 nan 0.000 0.433 296 G N 0.319 109.168 108.800 0.081 0.000 2.421 296 G HA2 -0.085 3.875 3.960 0.000 0.000 0.216 296 G HA3 -0.085 3.875 3.960 0.000 0.000 0.216 296 G C 1.002 175.940 174.900 0.064 0.000 1.171 296 G CA 0.172 45.332 45.100 0.099 0.000 0.775 296 G HN 0.079 nan 8.290 nan 0.000 0.543 300 A N 0.280 123.127 122.820 0.045 0.000 1.898 300 A HA -0.109 4.211 4.320 0.000 0.000 0.216 300 A C 1.972 179.578 177.584 0.037 0.000 1.181 300 A CA 1.989 54.050 52.037 0.040 0.000 0.620 300 A CB -0.606 18.418 19.000 0.040 0.000 0.819 300 A HN 0.614 nan 8.150 nan 0.000 0.442 301 Q N -0.642 119.180 119.800 0.036 0.000 2.079 301 Q HA -0.069 4.271 4.340 0.000 0.000 0.200 301 Q C 2.040 178.072 176.000 0.053 0.000 0.974 301 Q CA 1.392 57.225 55.803 0.050 0.000 0.840 301 Q CB -0.291 28.484 28.738 0.061 0.000 0.898 301 Q HN 0.724 nan 8.270 nan 0.000 0.430 302 I N 0.650 121.227 120.570 0.012 0.000 2.163 302 I HA -0.347 3.823 4.170 0.000 0.000 0.243 302 I C 2.618 178.730 176.117 -0.009 0.000 1.085 302 I CA 1.333 62.621 61.300 -0.020 0.000 1.347 302 I CB -0.206 37.712 38.000 -0.136 0.000 1.044 302 I HN 0.244 nan 8.210 nan 0.000 0.408 303 Q N 1.253 121.065 119.800 0.019 0.000 2.014 303 Q HA -0.252 4.088 4.340 0.000 0.000 0.207 303 Q C 2.295 178.303 176.000 0.013 0.000 0.993 303 Q CA 3.138 58.959 55.803 0.030 0.000 0.850 303 Q CB -0.381 28.380 28.738 0.038 0.000 0.916 303 Q HN 0.578 nan 8.270 nan 0.000 0.417 304 S N -0.763 114.949 115.700 0.020 0.000 2.406 304 S HA -0.104 4.366 4.470 0.000 0.000 0.228 304 S C 1.878 176.486 174.600 0.014 0.000 1.020 304 S CA 0.718 58.931 58.200 0.022 0.000 0.965 304 S CB -0.331 62.888 63.200 0.032 0.000 0.798 304 S HN 0.380 nan 8.310 nan 0.000 0.488 305 Q N 1.180 120.984 119.800 0.008 0.000 2.050 305 Q HA 0.065 4.405 4.340 0.000 0.000 0.202 305 Q C 2.350 178.284 176.000 -0.110 0.000 0.980 305 Q CA 1.416 57.213 55.803 -0.011 0.000 0.840 305 Q CB -0.406 28.343 28.738 0.019 0.000 0.898 305 Q HN 0.636 nan 8.270 nan 0.000 0.424 306 I N -0.326 120.084 120.570 -0.267 0.000 2.339 306 I HA -0.108 4.062 4.170 0.000 0.000 0.245 306 I C 1.982 178.018 176.117 -0.135 0.000 1.096 306 I CA 1.012 61.978 61.300 -0.555 0.000 1.408 306 I CB -0.148 37.441 38.000 -0.684 0.000 1.092 306 I HN 0.009 nan 8.210 nan 0.000 0.423 307 A N 0.010 122.805 122.820 -0.042 0.000 2.252 307 A HA 0.347 4.667 4.320 0.000 0.000 0.213 307 A C 1.706 179.312 177.584 0.036 0.000 1.188 307 A CA 0.686 52.738 52.037 0.024 0.000 0.863 307 A CB -0.158 18.860 19.000 0.031 0.000 0.893 307 A HN 0.403 nan 8.150 nan 0.000 0.495 308 G N -0.882 107.936 108.800 0.030 0.000 3.899 308 G HA2 0.406 4.366 3.960 0.000 0.000 0.293 308 G HA3 0.406 4.366 3.960 0.000 0.000 0.293 308 G C 0.073 174.998 174.900 0.042 0.000 1.054 308 G CA -0.301 44.820 45.100 0.035 0.000 0.846 308 G HN 0.150 nan 8.290 nan 0.000 0.525 309 R N 1.351 121.886 120.500 0.058 0.000 2.547 309 R HA 0.432 4.772 4.340 0.000 0.000 0.280 309 R C -2.759 173.582 176.300 0.068 0.000 1.630 309 R CA -1.697 54.440 56.100 0.062 0.000 1.470 309 R CB 0.463 30.806 30.300 0.072 0.000 1.178 309 R HN -0.023 nan 8.270 nan 0.000 0.591 310 P HA 0.122 nan 4.420 nan 0.000 0.267 310 P C -0.779 176.540 177.300 0.033 0.000 1.209 310 P CA 0.029 63.155 63.100 0.043 0.000 0.763 310 P CB 0.666 32.385 31.700 0.032 0.000 0.816 311 L N 5.090 126.329 121.223 0.028 0.000 2.317 311 L HA 0.492 4.832 4.340 0.000 0.000 0.281 311 L C -0.958 175.913 176.870 0.002 0.000 1.024 311 L CA -1.823 53.023 54.840 0.011 0.000 0.810 311 L CB 0.632 42.691 42.059 0.001 0.000 1.240 311 L HN 0.399 nan 8.230 nan 0.000 0.427 312 P HA 0.000 nan 4.420 nan 0.000 0.216 312 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 312 P CB 0.000 31.695 31.700 -0.008 0.000 0.726