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 2zih_1_C DATA FIRST_RESID 63 DATA SEQUENCE NIPTLTLMEE VLLMGLRDRE GYLSFWNDSI SYALRGCIII ELALRGKIRI DATA SEQUENCE LDDSARKRFD LSERLIEVID SSKTGEVLLD ETLQLMKNDE PLSISNWIDL DATA SEQUENCE LSGETWNLLK INYQLKQVRE RLAKGLVDKG VLRTEMKNFF LFDMATHPIA DATA SEQUENCE DASCKEAIKR RVLSVLVSRN MELSYNEYFP ETTSFKIIRT LALICGSYGA DATA SEQUENCE NVLENVLTTL EYEKRDKAIS RAEEIMAQFS QYPFDLEKET ELGVSVNLNK DATA SEQUENCE EVKEEIENNP GHDLQLEVIA GVFEVFSRM 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 63 N HA 0.000 nan 4.740 nan 0.000 0.220 63 N C 0.000 175.472 175.510 -0.063 0.000 1.280 63 N CA 0.000 53.007 53.050 -0.072 0.000 0.885 63 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 64 I N 3.268 123.816 120.570 -0.036 0.000 2.331 64 I HA 0.489 4.659 4.170 0.001 0.000 0.292 64 I C -1.963 174.150 176.117 -0.007 0.000 0.998 64 I CA -1.535 59.761 61.300 -0.008 0.000 1.267 64 I CB 1.776 39.784 38.000 0.013 0.000 1.386 64 I HN 0.466 nan 8.210 nan 0.000 0.476 65 P HA 0.215 nan 4.420 nan 0.000 0.276 65 P C 0.341 177.712 177.300 0.119 0.000 1.261 65 P CA -0.326 62.810 63.100 0.061 0.000 0.800 65 P CB 0.885 32.677 31.700 0.153 0.000 1.066 66 T N -0.494 114.167 114.554 0.177 0.000 2.770 66 T HA 0.032 4.382 4.350 0.001 0.000 0.263 66 T C 1.040 175.851 174.700 0.185 0.000 1.039 66 T CA 0.817 63.027 62.100 0.184 0.000 1.142 66 T CB -0.361 68.666 68.868 0.266 0.000 0.868 66 T HN 0.227 nan 8.240 nan 0.000 0.435 67 L N 2.812 124.162 121.223 0.212 0.000 2.326 67 L HA 0.307 4.648 4.340 0.001 0.000 0.278 67 L C 1.130 178.072 176.870 0.119 0.000 1.092 67 L CA -0.816 54.103 54.840 0.133 0.000 0.810 67 L CB 0.965 43.067 42.059 0.072 0.000 1.153 67 L HN 0.309 nan 8.230 nan 0.000 0.439 68 T N -0.167 114.438 114.554 0.084 0.000 2.766 68 T HA 0.173 4.523 4.350 0.001 0.000 0.295 68 T C 1.278 176.019 174.700 0.068 0.000 1.024 68 T CA -0.490 61.656 62.100 0.077 0.000 1.018 68 T CB 0.833 69.734 68.868 0.056 0.000 1.002 68 T HN 0.477 nan 8.240 nan 0.000 0.532 69 L N 0.384 121.649 121.223 0.070 0.000 2.083 69 L HA -0.066 4.274 4.340 0.001 0.000 0.209 69 L C 2.877 179.769 176.870 0.036 0.000 1.083 69 L CA 1.333 56.206 54.840 0.054 0.000 0.752 69 L CB -0.547 41.557 42.059 0.075 0.000 0.899 69 L HN 0.692 nan 8.230 nan 0.000 0.433 70 M N -0.748 118.880 119.600 0.046 0.000 2.149 70 M HA -0.246 4.234 4.480 0.001 0.000 0.261 70 M C 2.012 178.332 176.300 0.034 0.000 1.064 70 M CA 1.841 57.168 55.300 0.045 0.000 1.102 70 M CB -0.457 32.176 32.600 0.054 0.000 1.369 70 M HN 0.134 nan 8.290 nan 0.000 0.408 71 E N -0.240 119.977 120.200 0.027 0.000 2.158 71 E HA -0.139 4.211 4.350 0.001 0.000 0.191 71 E C 1.955 178.550 176.600 -0.008 0.000 0.982 71 E CA 0.912 57.320 56.400 0.013 0.000 0.823 71 E CB -0.093 29.615 29.700 0.013 0.000 0.766 71 E HN 0.598 nan 8.360 nan 0.000 0.468 72 E N 0.451 120.643 120.200 -0.014 0.000 2.107 72 E HA -0.118 4.233 4.350 0.001 0.000 0.191 72 E C 2.159 178.733 176.600 -0.043 0.000 0.982 72 E CA 0.807 57.181 56.400 -0.044 0.000 0.809 72 E CB 0.129 29.795 29.700 -0.056 0.000 0.756 72 E HN 0.064 nan 8.360 nan 0.000 0.459 73 V N 1.877 121.772 119.914 -0.031 0.000 2.358 73 V HA -0.227 3.893 4.120 0.001 0.000 0.246 73 V C 2.302 178.388 176.094 -0.012 0.000 1.047 73 V CA 1.217 63.491 62.300 -0.043 0.000 1.035 73 V CB -0.369 31.418 31.823 -0.059 0.000 0.658 73 V HN 0.321 nan 8.190 nan 0.000 0.452 74 L N -0.741 120.495 121.223 0.022 0.000 1.994 74 L HA -0.182 4.159 4.340 0.001 0.000 0.208 74 L C 2.496 179.389 176.870 0.039 0.000 1.071 74 L CA 1.725 56.602 54.840 0.063 0.000 0.745 74 L CB -0.447 41.652 42.059 0.066 0.000 0.892 74 L HN 0.293 nan 8.230 nan 0.000 0.431 75 L N -0.416 120.811 121.223 0.006 0.000 2.137 75 L HA -0.301 4.040 4.340 0.001 0.000 0.213 75 L C 2.583 179.449 176.870 -0.006 0.000 1.085 75 L CA 1.767 56.602 54.840 -0.008 0.000 0.760 75 L CB -0.854 41.178 42.059 -0.045 0.000 0.893 75 L HN 0.319 nan 8.230 nan 0.000 0.434 76 M N -1.657 117.934 119.600 -0.016 0.000 2.374 76 M HA -0.056 4.425 4.480 0.001 0.000 0.264 76 M C 1.878 178.177 176.300 -0.001 0.000 1.067 76 M CA 1.367 56.652 55.300 -0.025 0.000 1.103 76 M CB -1.230 31.340 32.600 -0.050 0.000 1.402 76 M HN 0.374 nan 8.290 nan 0.000 0.444 77 G N -0.169 108.650 108.800 0.032 0.000 3.042 77 G HA2 0.289 4.250 3.960 0.001 0.000 0.212 77 G HA3 0.289 4.250 3.960 0.001 0.000 0.212 77 G C 0.671 175.642 174.900 0.118 0.000 1.166 77 G CA -0.227 44.916 45.100 0.072 0.000 0.767 77 G HN 0.230 nan 8.290 nan 0.000 0.546 78 L N 0.699 121.976 121.223 0.090 0.000 2.360 78 L HA 0.521 4.861 4.340 0.001 0.000 0.271 78 L C 0.323 177.236 176.870 0.072 0.000 1.057 78 L CA -1.047 53.859 54.840 0.110 0.000 0.803 78 L CB 1.413 43.523 42.059 0.085 0.000 1.207 78 L HN 0.057 nan 8.230 nan 0.000 0.445 79 R N 0.558 121.105 120.500 0.077 0.000 2.528 79 R HA 0.132 4.472 4.340 0.001 0.000 0.271 79 R C 0.061 176.381 176.300 0.034 0.000 1.056 79 R CA -0.911 55.212 56.100 0.039 0.000 1.117 79 R CB 0.766 31.082 30.300 0.026 0.000 1.085 79 R HN 0.531 nan 8.270 nan 0.000 0.530 80 D N 1.263 121.674 120.400 0.017 0.000 2.133 80 D HA -0.200 4.440 4.640 0.001 0.000 0.195 80 D C 2.036 178.350 176.300 0.022 0.000 0.997 80 D CA 2.116 56.124 54.000 0.014 0.000 0.840 80 D CB 0.095 40.898 40.800 0.005 0.000 0.947 80 D HN 0.652 nan 8.370 nan 0.000 0.452 81 R N 0.399 120.914 120.500 0.025 0.000 2.009 81 R HA 0.528 4.869 4.340 0.001 0.000 0.206 81 R C 1.313 177.638 176.300 0.042 0.000 1.356 81 R CA 1.437 57.554 56.100 0.028 0.000 1.088 81 R CB -0.892 29.420 30.300 0.019 0.000 0.959 81 R HN 0.330 nan 8.270 nan 0.000 0.469 82 E N -1.596 118.632 120.200 0.047 0.000 2.393 82 E HA 0.607 4.957 4.350 0.001 0.000 0.273 82 E C 0.644 177.299 176.600 0.092 0.000 0.918 82 E CA -0.323 56.119 56.400 0.071 0.000 0.773 82 E CB 0.841 30.577 29.700 0.059 0.000 1.275 82 E HN 2.002 nan 8.360 nan 0.000 0.451 83 G N -0.581 108.312 108.800 0.155 0.000 2.725 83 G HA2 0.316 4.277 3.960 0.001 0.000 0.220 83 G HA3 0.316 4.277 3.960 0.001 0.000 0.220 83 G C -0.285 174.784 174.900 0.281 0.000 1.357 83 G CA 0.409 45.652 45.100 0.239 0.000 0.866 83 G HN 2.165 nan 8.290 nan 0.000 0.548 84 Y N -2.783 117.547 120.300 0.051 0.000 2.609 84 Y HA 0.830 5.381 4.550 0.000 0.000 0.342 84 Y C 0.802 176.725 175.900 0.038 0.000 1.058 84 Y CA -1.326 56.804 58.100 0.051 0.000 1.055 84 Y CB 0.871 39.374 38.460 0.072 0.000 1.292 84 Y HN 0.478 nan 8.280 nan 0.000 0.476 85 L N 1.243 122.527 121.223 0.102 0.000 2.349 85 L HA 0.391 4.732 4.340 0.001 0.000 0.200 85 L C 1.324 178.224 176.870 0.050 0.000 1.064 85 L CA 0.803 55.648 54.840 0.008 0.000 0.821 85 L CB -0.222 41.849 42.059 0.021 0.000 1.027 85 L HN 0.920 nan 8.230 nan 0.000 0.476 86 S N 0.051 115.845 115.700 0.157 0.000 2.499 86 S HA 0.567 5.037 4.470 0.001 0.000 0.279 86 S C -0.088 174.708 174.600 0.327 0.000 1.219 86 S CA -0.529 57.762 58.200 0.152 0.000 1.062 86 S CB -0.303 62.939 63.200 0.071 0.000 0.978 86 S HN 0.072 nan 8.310 nan 0.000 0.489 87 F N 2.972 123.075 119.950 0.254 0.000 2.518 87 F HA 0.434 4.961 4.527 0.001 0.000 0.359 87 F C 0.426 176.357 175.800 0.218 0.000 1.118 87 F CA -1.062 57.130 58.000 0.319 0.000 1.287 87 F CB -0.158 38.967 39.000 0.209 0.000 1.132 87 F HN 0.837 nan 8.300 nan 0.000 0.587 88 W N 7.362 128.682 121.300 0.034 0.000 2.529 88 W HA 0.319 4.980 4.660 0.000 0.000 0.319 88 W C -0.753 175.768 176.519 0.003 0.000 1.362 88 W CA -0.046 57.293 57.345 -0.010 0.000 1.348 88 W CB 0.248 29.668 29.460 -0.066 0.000 1.403 88 W HN 0.959 nan 8.180 nan 0.000 0.519 89 N N 2.227 120.643 118.700 -0.474 0.000 2.592 89 N HA 0.277 5.018 4.740 0.001 0.000 0.292 89 N C 0.156 175.376 175.510 -0.483 0.000 1.260 89 N CA -0.466 52.392 53.050 -0.320 0.000 0.910 89 N CB 0.540 38.912 38.487 -0.192 0.000 1.257 89 N HN 0.225 nan 8.380 nan 0.000 0.569 90 D N -1.961 118.306 120.400 -0.221 0.000 2.339 90 D HA 0.119 4.759 4.640 0.001 0.000 0.217 90 D C 0.810 177.028 176.300 -0.136 0.000 1.050 90 D CA 0.125 54.032 54.000 -0.154 0.000 0.856 90 D CB 0.010 40.798 40.800 -0.019 0.000 0.922 90 D HN 0.341 nan 8.370 nan 0.000 0.518 91 S N 0.082 115.674 115.700 -0.180 0.000 2.335 91 S HA -0.024 4.447 4.470 0.001 0.000 0.217 91 S C 1.701 176.225 174.600 -0.126 0.000 1.032 91 S CA 0.453 58.582 58.200 -0.119 0.000 0.985 91 S CB -0.330 62.793 63.200 -0.129 0.000 0.896 91 S HN 0.426 nan 8.310 nan 0.000 0.445 92 I N 1.619 122.009 120.570 -0.299 0.000 2.248 92 I HA -0.222 3.948 4.170 0.001 0.000 0.248 92 I C 2.262 178.172 176.117 -0.344 0.000 1.107 92 I CA 1.932 63.010 61.300 -0.371 0.000 1.373 92 I CB -0.330 37.352 38.000 -0.529 0.000 1.055 92 I HN 0.451 nan 8.210 nan 0.000 0.418 93 S N -0.676 114.766 115.700 -0.430 0.000 2.474 93 S HA -0.246 4.225 4.470 0.001 0.000 0.235 93 S C 1.974 176.640 174.600 0.109 0.000 0.997 93 S CA 0.870 59.007 58.200 -0.106 0.000 0.949 93 S CB -0.694 62.554 63.200 0.081 0.000 0.766 93 S HN 0.711 nan 8.310 nan 0.000 0.517 94 Y N 1.776 122.059 120.300 -0.029 0.000 2.301 94 Y HA 0.417 4.967 4.550 0.001 0.000 0.295 94 Y C 2.598 178.573 175.900 0.126 0.000 1.119 94 Y CA 0.408 58.543 58.100 0.058 0.000 1.162 94 Y CB -0.768 37.721 38.460 0.048 0.000 1.046 94 Y HN 0.293 nan 8.280 nan 0.000 0.538 95 A N 0.569 123.524 122.820 0.226 0.000 1.948 95 A HA -0.202 4.118 4.320 0.001 0.000 0.220 95 A C 2.183 179.865 177.584 0.163 0.000 1.177 95 A CA 2.008 54.177 52.037 0.220 0.000 0.636 95 A CB -1.186 17.790 19.000 -0.039 0.000 0.815 95 A HN 0.557 nan 8.150 nan 0.000 0.449 96 L N -1.088 120.184 121.223 0.081 0.000 2.093 96 L HA -0.178 4.163 4.340 0.001 0.000 0.208 96 L C 2.770 179.691 176.870 0.085 0.000 1.085 96 L CA 0.932 55.823 54.840 0.085 0.000 0.755 96 L CB -0.495 41.626 42.059 0.104 0.000 0.904 96 L HN 0.264 nan 8.230 nan 0.000 0.435 97 R N 0.420 120.951 120.500 0.052 0.000 2.096 97 R HA -0.087 4.253 4.340 0.001 0.000 0.235 97 R C 2.278 178.582 176.300 0.006 0.000 1.127 97 R CA 1.318 57.425 56.100 0.012 0.000 0.968 97 R CB -1.645 28.629 30.300 -0.044 0.000 0.861 97 R HN 0.398 nan 8.270 nan 0.000 0.440 98 G N 0.902 109.722 108.800 0.034 0.000 2.446 98 G HA2 -0.290 3.670 3.960 0.001 0.000 0.217 98 G HA3 -0.290 3.670 3.960 0.001 0.000 0.217 98 G C 1.663 176.670 174.900 0.178 0.000 1.168 98 G CA 1.180 46.324 45.100 0.073 0.000 0.771 98 G HN 0.368 nan 8.290 nan 0.000 0.551 99 C N 0.463 119.914 119.300 0.252 0.000 2.413 99 C HA 0.000 4.460 4.460 0.001 0.000 0.277 99 C C 2.816 177.862 174.990 0.095 0.000 1.265 99 C CA 0.457 59.583 59.018 0.181 0.000 1.752 99 C CB -1.130 26.686 27.740 0.126 0.000 1.998 99 C HN 0.476 nan 8.230 nan 0.000 0.489 100 I N 0.821 121.427 120.570 0.059 0.000 2.163 100 I HA -0.240 3.930 4.170 0.001 0.000 0.243 100 I C 2.404 178.510 176.117 -0.018 0.000 1.085 100 I CA 1.841 63.149 61.300 0.015 0.000 1.347 100 I CB -0.402 37.598 38.000 0.000 0.000 1.044 100 I HN 0.304 nan 8.210 nan 0.000 0.408 101 I N 0.559 121.113 120.570 -0.027 0.000 2.179 101 I HA -0.305 3.865 4.170 0.001 0.000 0.242 101 I C 2.480 178.575 176.117 -0.037 0.000 1.088 101 I CA 1.590 62.852 61.300 -0.062 0.000 1.357 101 I CB -0.239 37.720 38.000 -0.069 0.000 1.051 101 I HN 0.150 nan 8.210 nan 0.000 0.409 102 I N 0.473 121.052 120.570 0.014 0.000 2.151 102 I HA -0.328 3.842 4.170 0.001 0.000 0.243 102 I C 2.599 178.725 176.117 0.015 0.000 1.080 102 I CA 1.508 62.831 61.300 0.039 0.000 1.339 102 I CB -0.335 37.748 38.000 0.139 0.000 1.039 102 I HN 0.242 nan 8.210 nan 0.000 0.409 103 E N 1.284 121.500 120.200 0.028 0.000 2.051 103 E HA -0.192 4.158 4.350 0.001 0.000 0.192 103 E C 2.188 178.782 176.600 -0.009 0.000 0.991 103 E CA 1.379 57.792 56.400 0.022 0.000 0.799 103 E CB -0.301 29.418 29.700 0.030 0.000 0.748 103 E HN 0.368 nan 8.360 nan 0.000 0.449 104 L N -0.116 121.086 121.223 -0.036 0.000 2.013 104 L HA -0.265 4.076 4.340 0.001 0.000 0.212 104 L C 2.511 179.348 176.870 -0.054 0.000 1.073 104 L CA 1.407 56.212 54.840 -0.059 0.000 0.753 104 L CB -0.713 41.284 42.059 -0.104 0.000 0.890 104 L HN 0.246 nan 8.230 nan 0.000 0.432 105 A N -0.284 122.499 122.820 -0.063 0.000 1.908 105 A HA -0.190 4.130 4.320 0.001 0.000 0.218 105 A C 2.202 179.745 177.584 -0.068 0.000 1.181 105 A CA 1.313 53.307 52.037 -0.072 0.000 0.627 105 A CB -0.593 18.349 19.000 -0.097 0.000 0.818 105 A HN 0.294 nan 8.150 nan 0.000 0.445 106 L N -0.637 120.551 121.223 -0.058 0.000 2.042 106 L HA -0.131 4.209 4.340 0.001 0.000 0.210 106 L C 2.238 179.122 176.870 0.024 0.000 1.076 106 L CA 1.828 56.651 54.840 -0.027 0.000 0.749 106 L CB -1.039 41.031 42.059 0.018 0.000 0.893 106 L HN 0.425 nan 8.230 nan 0.000 0.432 107 R N -0.543 119.963 120.500 0.010 0.000 2.325 107 R HA 0.129 4.470 4.340 0.001 0.000 0.214 107 R C 1.083 177.390 176.300 0.011 0.000 0.961 107 R CA 0.534 56.642 56.100 0.014 0.000 1.086 107 R CB -0.252 30.052 30.300 0.006 0.000 1.037 107 R HN 0.445 nan 8.270 nan 0.000 0.493 108 G N 1.680 110.487 108.800 0.010 0.000 2.283 108 G HA2 -0.324 3.636 3.960 0.001 0.000 0.280 108 G HA3 -0.324 3.636 3.960 0.001 0.000 0.280 108 G C 0.684 175.591 174.900 0.011 0.000 1.029 108 G CA 0.605 45.723 45.100 0.030 0.000 0.840 108 G HN 0.360 nan 8.290 nan 0.000 0.505 109 K N -0.837 119.554 120.400 -0.015 0.000 2.334 109 K HA 0.307 4.627 4.320 0.001 0.000 0.195 109 K C 1.407 177.979 176.600 -0.046 0.000 1.045 109 K CA 1.103 57.371 56.287 -0.031 0.000 1.004 109 K CB 0.621 33.094 32.500 -0.045 0.000 0.837 109 K HN 0.800 nan 8.250 nan 0.000 0.510 110 I N -1.978 118.560 120.570 -0.054 0.000 3.042 110 I HA 0.531 4.701 4.170 0.001 0.000 0.310 110 I C -0.909 175.179 176.117 -0.049 0.000 1.117 110 I CA -1.284 59.977 61.300 -0.065 0.000 1.003 110 I CB 2.436 40.370 38.000 -0.109 0.000 1.228 110 I HN -0.222 nan 8.210 nan 0.000 0.443 111 R N 2.947 123.419 120.500 -0.046 0.000 2.680 111 R HA 0.470 4.810 4.340 0.001 0.000 0.269 111 R C -2.045 174.228 176.300 -0.046 0.000 1.026 111 R CA -0.742 55.333 56.100 -0.043 0.000 0.889 111 R CB 2.257 32.545 30.300 -0.018 0.000 1.241 111 R HN 0.790 nan 8.270 nan 0.000 0.463 112 I N 3.035 123.566 120.570 -0.066 0.000 2.618 112 I HA 0.035 4.206 4.170 0.001 0.000 0.284 112 I C 0.157 176.257 176.117 -0.028 0.000 1.146 112 I CA -0.304 60.963 61.300 -0.055 0.000 1.425 112 I CB 0.445 38.390 38.000 -0.092 0.000 1.383 112 I HN 0.560 nan 8.210 nan 0.000 0.562 113 L N 7.967 129.184 121.223 -0.010 0.000 2.584 113 L HA 0.070 4.410 4.340 0.001 0.000 0.272 113 L C 0.102 176.973 176.870 0.003 0.000 1.195 113 L CA 0.439 55.279 54.840 0.001 0.000 0.920 113 L CB -0.095 41.969 42.059 0.009 0.000 1.173 113 L HN 0.573 nan 8.230 nan 0.000 0.489 114 D N 4.161 124.564 120.400 0.005 0.000 2.608 114 D HA 0.260 4.901 4.640 0.001 0.000 0.224 114 D C -0.543 175.766 176.300 0.016 0.000 1.123 114 D CA 0.836 54.841 54.000 0.008 0.000 1.030 114 D CB -0.513 40.290 40.800 0.006 0.000 1.093 114 D HN 0.776 nan 8.370 nan 0.000 0.497 115 D N -0.661 119.753 120.400 0.023 0.000 2.646 115 D HA 0.301 4.941 4.640 0.001 0.000 0.245 115 D C 1.154 177.480 176.300 0.044 0.000 1.099 115 D CA -0.159 53.861 54.000 0.032 0.000 0.849 115 D CB 1.212 42.034 40.800 0.037 0.000 1.448 115 D HN 0.078 nan 8.370 nan 0.000 0.489 116 S N -0.458 115.267 115.700 0.042 0.000 2.522 116 S HA 0.194 4.664 4.470 0.001 0.000 0.227 116 S C 2.250 176.886 174.600 0.061 0.000 0.986 116 S CA 1.260 59.486 58.200 0.044 0.000 0.929 116 S CB -0.031 63.187 63.200 0.030 0.000 0.769 116 S HN 1.197 nan 8.310 nan 0.000 0.529 117 A N 3.106 125.972 122.820 0.076 0.000 2.125 117 A HA -0.073 4.247 4.320 0.001 0.000 0.219 117 A C 2.282 179.997 177.584 0.218 0.000 1.156 117 A CA 1.131 53.237 52.037 0.117 0.000 0.671 117 A CB -0.795 18.279 19.000 0.124 0.000 0.794 117 A HN 0.791 nan 8.150 nan 0.000 0.459 118 R N 0.120 120.734 120.500 0.189 0.000 2.193 118 R HA -0.096 4.244 4.340 0.001 0.000 0.229 118 R C 1.429 177.883 176.300 0.257 0.000 1.110 118 R CA 1.619 57.869 56.100 0.251 0.000 0.988 118 R CB -0.394 29.977 30.300 0.118 0.000 0.871 118 R HN 0.408 nan 8.270 nan 0.000 0.458 119 K N 0.254 120.736 120.400 0.137 0.000 2.283 119 K HA -0.061 4.260 4.320 0.001 0.000 0.202 119 K C 2.448 179.054 176.600 0.011 0.000 1.048 119 K CA 1.458 57.789 56.287 0.073 0.000 0.948 119 K CB -0.151 32.373 32.500 0.041 0.000 0.742 119 K HN 0.384 nan 8.250 nan 0.000 0.458 120 R N 1.085 121.539 120.500 -0.075 0.000 2.316 120 R HA 0.028 4.368 4.340 0.001 0.000 0.202 120 R C 0.434 176.433 176.300 -0.501 0.000 1.029 120 R CA 0.989 56.891 56.100 -0.330 0.000 1.018 120 R CB -0.915 29.085 30.300 -0.499 0.000 0.888 120 R HN 0.030 nan 8.270 nan 0.000 0.471 121 F N -0.383 119.575 119.950 0.013 0.000 2.538 121 F HA 0.386 4.913 4.527 0.001 0.000 0.325 121 F C 0.109 175.921 175.800 0.020 0.000 1.066 121 F CA -1.529 56.479 58.000 0.014 0.000 0.946 121 F CB 1.504 40.512 39.000 0.012 0.000 1.199 121 F HN -0.054 nan 8.300 nan 0.000 0.473 122 D N 1.205 121.738 120.400 0.221 0.000 2.443 122 D HA 0.005 4.645 4.640 0.001 0.000 0.234 122 D C 1.440 177.818 176.300 0.131 0.000 1.172 122 D CA 0.463 54.548 54.000 0.141 0.000 0.878 122 D CB 0.755 41.627 40.800 0.119 0.000 1.204 122 D HN 0.464 nan 8.370 nan 0.000 0.453 123 L N 1.237 122.520 121.223 0.100 0.000 1.990 123 L HA -0.270 4.071 4.340 0.001 0.000 0.213 123 L C 2.446 179.349 176.870 0.056 0.000 1.072 123 L CA 1.807 56.693 54.840 0.077 0.000 0.755 123 L CB -0.585 41.520 42.059 0.077 0.000 0.889 123 L HN 0.433 nan 8.230 nan 0.000 0.432 124 S N -1.337 114.398 115.700 0.058 0.000 2.474 124 S HA -0.111 4.360 4.470 0.001 0.000 0.235 124 S C 1.598 176.218 174.600 0.035 0.000 0.997 124 S CA 0.670 58.894 58.200 0.041 0.000 0.949 124 S CB -0.186 63.042 63.200 0.046 0.000 0.766 124 S HN 0.354 nan 8.310 nan 0.000 0.517 125 E N 1.113 121.340 120.200 0.046 0.000 2.481 125 E HA 0.192 4.543 4.350 0.001 0.000 0.195 125 E C 0.325 176.888 176.600 -0.063 0.000 1.047 125 E CA 0.121 56.523 56.400 0.003 0.000 0.867 125 E CB -0.021 29.714 29.700 0.058 0.000 0.858 125 E HN 0.618 nan 8.360 nan 0.000 0.513 126 R N 0.472 120.966 120.500 -0.010 0.000 2.441 126 R HA 0.311 4.652 4.340 0.001 0.000 0.284 126 R C 0.288 176.574 176.300 -0.025 0.000 1.070 126 R CA -0.319 55.765 56.100 -0.027 0.000 1.047 126 R CB 0.856 31.167 30.300 0.018 0.000 1.016 126 R HN -0.043 nan 8.270 nan 0.000 0.477 127 L N 4.445 125.645 121.223 -0.038 0.000 2.452 127 L HA 0.340 4.680 4.340 0.001 0.000 0.267 127 L C 0.574 177.466 176.870 0.037 0.000 1.188 127 L CA -0.238 54.603 54.840 0.003 0.000 0.821 127 L CB 0.325 42.372 42.059 -0.020 0.000 1.102 127 L HN 0.543 nan 8.230 nan 0.000 0.470 128 I N -1.289 119.338 120.570 0.095 0.000 2.693 128 I HA 0.577 4.748 4.170 0.001 0.000 0.303 128 I C -0.771 175.383 176.117 0.062 0.000 1.025 128 I CA -0.673 60.662 61.300 0.059 0.000 1.086 128 I CB 2.226 40.245 38.000 0.031 0.000 1.268 128 I HN 0.632 nan 8.210 nan 0.000 0.440 129 E N 3.444 123.652 120.200 0.014 0.000 2.199 129 E HA 0.408 4.758 4.350 0.001 0.000 0.265 129 E C -1.368 175.222 176.600 -0.017 0.000 0.882 129 E CA -0.832 55.576 56.400 0.012 0.000 0.759 129 E CB 2.717 32.422 29.700 0.007 0.000 1.148 129 E HN 0.576 nan 8.360 nan 0.000 0.412 130 V N 6.648 126.551 119.914 -0.017 0.000 2.446 130 V HA 0.022 4.143 4.120 0.001 0.000 0.276 130 V C 1.314 177.395 176.094 -0.022 0.000 1.030 130 V CA 0.534 62.811 62.300 -0.039 0.000 1.033 130 V CB 0.594 32.392 31.823 -0.043 0.000 0.993 130 V HN 0.840 nan 8.190 nan 0.000 0.477 131 I N 2.169 122.725 120.570 -0.024 0.000 3.035 131 I HA 0.162 4.333 4.170 0.001 0.000 0.271 131 I C 0.326 176.438 176.117 -0.008 0.000 1.190 131 I CA 0.785 62.079 61.300 -0.010 0.000 1.472 131 I CB 0.654 38.652 38.000 -0.003 0.000 1.116 131 I HN 0.760 nan 8.210 nan 0.000 0.443 132 D N -0.672 119.717 120.400 -0.017 0.000 2.548 132 D HA 0.064 4.704 4.640 0.001 0.000 0.214 132 D C -0.026 176.258 176.300 -0.026 0.000 1.345 132 D CA -0.124 53.867 54.000 -0.015 0.000 0.945 132 D CB 1.199 41.995 40.800 -0.006 0.000 1.499 132 D HN 0.010 nan 8.370 nan 0.000 0.579 133 S N 1.225 116.909 115.700 -0.025 0.000 2.572 133 S HA 0.185 4.655 4.470 0.001 0.000 0.228 133 S C 0.732 175.314 174.600 -0.029 0.000 0.963 133 S CA -0.233 57.946 58.200 -0.034 0.000 0.939 133 S CB -0.370 62.810 63.200 -0.032 0.000 0.804 133 S HN 0.469 nan 8.310 nan 0.000 0.480 134 S N 1.380 117.067 115.700 -0.022 0.000 2.562 134 S HA 0.518 4.989 4.470 0.001 0.000 0.281 134 S C 0.418 175.006 174.600 -0.021 0.000 1.333 134 S CA -0.313 57.877 58.200 -0.018 0.000 1.052 134 S CB 0.127 63.321 63.200 -0.012 0.000 0.884 134 S HN 0.779 nan 8.310 nan 0.000 0.506 135 K N 1.150 121.539 120.400 -0.019 0.000 2.542 135 K HA 0.126 4.446 4.320 0.001 0.000 0.276 135 K C 0.996 177.587 176.600 -0.015 0.000 0.963 135 K CA 0.808 57.084 56.287 -0.019 0.000 0.975 135 K CB -0.641 31.850 32.500 -0.015 0.000 0.901 135 K HN 0.861 nan 8.250 nan 0.000 0.506 136 T N -0.749 113.796 114.554 -0.016 0.000 2.971 136 T HA 0.393 4.744 4.350 0.001 0.000 0.252 136 T C 1.526 176.224 174.700 -0.004 0.000 1.022 136 T CA 1.905 63.999 62.100 -0.011 0.000 0.980 136 T CB -0.319 68.540 68.868 -0.015 0.000 1.044 136 T HN 1.750 nan 8.240 nan 0.000 0.501 137 G N 1.347 110.144 108.800 -0.005 0.000 2.490 137 G HA2 -0.157 3.804 3.960 0.001 0.000 0.214 137 G HA3 -0.157 3.804 3.960 0.001 0.000 0.214 137 G C -0.110 174.790 174.900 0.001 0.000 1.151 137 G CA -0.216 44.884 45.100 0.000 0.000 0.684 137 G HN 0.498 nan 8.290 nan 0.000 0.518 138 E N 2.523 122.724 120.200 0.001 0.000 2.129 138 E HA 0.371 4.722 4.350 0.001 0.000 0.283 138 E C 2.071 178.667 176.600 -0.007 0.000 1.080 138 E CA 0.325 56.726 56.400 0.002 0.000 0.867 138 E CB 1.574 31.279 29.700 0.007 0.000 1.056 138 E HN 0.665 nan 8.360 nan 0.000 0.404 139 V N 2.502 122.412 119.914 -0.006 0.000 2.250 139 V HA -0.373 3.747 4.120 0.001 0.000 0.253 139 V C 2.194 178.279 176.094 -0.014 0.000 1.065 139 V CA 1.564 63.858 62.300 -0.011 0.000 1.039 139 V CB -0.948 30.870 31.823 -0.009 0.000 0.647 139 V HN 0.613 nan 8.190 nan 0.000 0.446 140 L N -0.723 120.495 121.223 -0.008 0.000 2.012 140 L HA -0.154 4.187 4.340 0.001 0.000 0.210 140 L C 2.758 179.615 176.870 -0.020 0.000 1.073 140 L CA 1.951 56.787 54.840 -0.006 0.000 0.748 140 L CB -0.472 41.592 42.059 0.007 0.000 0.891 140 L HN 0.360 nan 8.230 nan 0.000 0.431 141 L N -0.653 120.558 121.223 -0.021 0.000 2.017 141 L HA -0.257 4.084 4.340 0.001 0.000 0.208 141 L C 2.298 179.135 176.870 -0.056 0.000 1.073 141 L CA 1.382 56.199 54.840 -0.038 0.000 0.745 141 L CB -0.815 41.228 42.059 -0.026 0.000 0.894 141 L HN 0.311 nan 8.230 nan 0.000 0.432 142 D N -0.173 120.202 120.400 -0.043 0.000 2.117 142 D HA -0.231 4.410 4.640 0.001 0.000 0.197 142 D C 2.050 178.313 176.300 -0.061 0.000 0.987 142 D CA 1.360 55.332 54.000 -0.048 0.000 0.829 142 D CB -0.010 40.771 40.800 -0.032 0.000 0.961 142 D HN 0.436 nan 8.370 nan 0.000 0.460 143 E N 0.015 120.183 120.200 -0.054 0.000 2.158 143 E HA -0.133 4.218 4.350 0.001 0.000 0.191 143 E C 1.932 178.479 176.600 -0.089 0.000 0.982 143 E CA 1.287 57.652 56.400 -0.058 0.000 0.823 143 E CB 0.082 29.761 29.700 -0.036 0.000 0.766 143 E HN 0.187 nan 8.360 nan 0.000 0.468 144 T N -0.018 114.476 114.554 -0.100 0.000 2.812 144 T HA -0.097 4.253 4.350 0.001 0.000 0.264 144 T C 2.024 176.576 174.700 -0.246 0.000 1.042 144 T CA 0.747 62.752 62.100 -0.158 0.000 1.140 144 T CB -0.275 68.507 68.868 -0.143 0.000 0.870 144 T HN 0.210 nan 8.240 nan 0.000 0.445 145 L N 0.649 121.756 121.223 -0.194 0.000 1.990 145 L HA -0.190 4.150 4.340 0.001 0.000 0.213 145 L C 3.000 179.777 176.870 -0.155 0.000 1.072 145 L CA 2.517 57.246 54.840 -0.185 0.000 0.755 145 L CB -0.716 41.270 42.059 -0.122 0.000 0.889 145 L HN 0.478 nan 8.230 nan 0.000 0.432 146 Q N 0.116 119.845 119.800 -0.118 0.000 2.047 146 Q HA -0.287 4.053 4.340 0.001 0.000 0.211 146 Q C 2.115 178.047 176.000 -0.115 0.000 1.005 146 Q CA 2.388 58.134 55.803 -0.095 0.000 0.866 146 Q CB -0.511 28.179 28.738 -0.081 0.000 0.938 146 Q HN 0.510 nan 8.270 nan 0.000 0.414 147 L N -0.657 120.463 121.223 -0.173 0.000 2.042 147 L HA -0.221 4.120 4.340 0.001 0.000 0.210 147 L C 2.656 179.489 176.870 -0.062 0.000 1.076 147 L CA 1.607 56.314 54.840 -0.223 0.000 0.749 147 L CB -0.394 41.441 42.059 -0.372 0.000 0.893 147 L HN 0.424 nan 8.230 nan 0.000 0.432 148 M N -0.156 119.324 119.600 -0.200 0.000 2.065 148 M HA -0.244 4.237 4.480 0.001 0.000 0.259 148 M C 2.791 179.099 176.300 0.014 0.000 1.069 148 M CA 2.372 57.569 55.300 -0.172 0.000 1.110 148 M CB -0.639 31.661 32.600 -0.500 0.000 1.328 148 M HN 0.234 nan 8.290 nan 0.000 0.405 149 K N 0.341 120.716 120.400 -0.041 0.000 2.362 149 K HA -0.128 4.192 4.320 0.001 0.000 0.202 149 K C 1.069 177.688 176.600 0.032 0.000 1.045 149 K CA 1.689 57.972 56.287 -0.007 0.000 0.936 149 K CB -1.140 31.344 32.500 -0.027 0.000 0.747 149 K HN 0.534 nan 8.250 nan 0.000 0.467 150 N N 0.397 119.130 118.700 0.055 0.000 2.234 150 N HA 0.079 4.819 4.740 0.001 0.000 0.227 150 N C -1.044 174.542 175.510 0.127 0.000 1.151 150 N CA -0.114 52.980 53.050 0.073 0.000 0.865 150 N CB 0.679 39.196 38.487 0.049 0.000 1.066 150 N HN 0.501 nan 8.380 nan 0.000 0.515 151 D N 0.575 121.079 120.400 0.174 0.000 2.552 151 D HA 0.202 4.842 4.640 0.001 0.000 0.239 151 D C -0.605 175.792 176.300 0.162 0.000 1.139 151 D CA -0.380 53.744 54.000 0.207 0.000 0.914 151 D CB 1.990 43.003 40.800 0.356 0.000 1.461 151 D HN -0.043 nan 8.370 nan 0.000 0.462 152 E N 0.608 120.872 120.200 0.107 0.000 2.438 152 E HA 0.231 4.582 4.350 0.001 0.000 0.261 152 E C -2.142 174.529 176.600 0.118 0.000 1.103 152 E CA -1.139 55.305 56.400 0.073 0.000 0.959 152 E CB -0.203 29.509 29.700 0.020 0.000 0.958 152 E HN 0.088 nan 8.360 nan 0.000 0.447 153 P HA -0.033 nan 4.420 nan 0.000 0.262 153 P C -0.939 176.414 177.300 0.087 0.000 1.199 153 P CA 0.666 63.844 63.100 0.130 0.000 0.763 153 P CB 0.290 32.032 31.700 0.069 0.000 0.790 154 L N 1.702 123.025 121.223 0.167 0.000 2.332 154 L HA 0.514 4.854 4.340 0.001 0.000 0.269 154 L C 0.980 177.879 176.870 0.049 0.000 1.016 154 L CA -0.935 53.865 54.840 -0.066 0.000 0.809 154 L CB 1.370 43.093 42.059 -0.561 0.000 1.280 154 L HN 0.295 nan 8.230 nan 0.000 0.447 155 S N -0.302 115.364 115.700 -0.057 0.000 2.624 155 S HA 0.299 4.769 4.470 0.001 0.000 0.263 155 S C 1.074 175.753 174.600 0.133 0.000 1.287 155 S CA -0.579 57.629 58.200 0.013 0.000 0.990 155 S CB 0.851 64.016 63.200 -0.058 0.000 0.950 155 S HN 0.517 nan 8.310 nan 0.000 0.561 156 I N 0.946 121.586 120.570 0.117 0.000 2.179 156 I HA -0.171 4.000 4.170 0.001 0.000 0.242 156 I C 2.950 179.131 176.117 0.106 0.000 1.088 156 I CA 1.620 62.998 61.300 0.130 0.000 1.357 156 I CB -0.648 37.376 38.000 0.040 0.000 1.051 156 I HN 0.821 nan 8.210 nan 0.000 0.409 157 S N 0.360 116.093 115.700 0.054 0.000 2.382 157 S HA -0.237 4.233 4.470 0.001 0.000 0.228 157 S C 1.852 176.483 174.600 0.051 0.000 1.027 157 S CA 1.971 60.203 58.200 0.054 0.000 0.991 157 S CB -0.541 62.689 63.200 0.049 0.000 0.823 157 S HN 0.471 nan 8.310 nan 0.000 0.469 158 N N -1.311 117.385 118.700 -0.007 0.000 2.135 158 N HA -0.092 4.648 4.740 0.001 0.000 0.186 158 N C 1.606 177.055 175.510 -0.101 0.000 1.027 158 N CA 1.072 54.062 53.050 -0.100 0.000 0.849 158 N CB -0.192 38.157 38.487 -0.230 0.000 1.002 158 N HN 0.512 nan 8.380 nan 0.000 0.425 159 W N 1.660 122.969 121.300 0.015 0.000 2.311 159 W HA -0.150 4.511 4.660 0.001 0.000 0.326 159 W C 2.177 178.700 176.519 0.006 0.000 1.239 159 W CA 0.717 58.079 57.345 0.029 0.000 1.258 159 W CB -0.464 29.002 29.460 0.009 0.000 1.165 159 W HN 0.052 nan 8.180 nan 0.000 0.466 160 I N 0.109 120.794 120.570 0.193 0.000 2.185 160 I HA -0.381 3.789 4.170 0.001 0.000 0.246 160 I C 1.901 178.033 176.117 0.025 0.000 1.088 160 I CA 1.651 62.937 61.300 -0.023 0.000 1.347 160 I CB -0.743 37.101 38.000 -0.260 0.000 1.041 160 I HN 0.026 nan 8.210 nan 0.000 0.415 161 D N 0.951 121.424 120.400 0.122 0.000 2.078 161 D HA -0.129 4.511 4.640 0.001 0.000 0.193 161 D C 2.326 178.720 176.300 0.157 0.000 0.990 161 D CA 1.256 55.373 54.000 0.196 0.000 0.827 161 D CB -0.526 40.362 40.800 0.146 0.000 0.975 161 D HN 0.243 nan 8.370 nan 0.000 0.451 162 L N 0.232 121.517 121.223 0.104 0.000 2.051 162 L HA -0.197 4.143 4.340 0.001 0.000 0.214 162 L C 2.443 179.442 176.870 0.214 0.000 1.076 162 L CA 0.927 55.834 54.840 0.112 0.000 0.758 162 L CB -0.425 41.653 42.059 0.032 0.000 0.890 162 L HN 0.063 nan 8.230 nan 0.000 0.433 163 L N -1.820 119.554 121.223 0.251 0.000 2.313 163 L HA -0.066 4.275 4.340 0.001 0.000 0.214 163 L C 2.394 179.369 176.870 0.176 0.000 1.119 163 L CA 0.433 55.412 54.840 0.230 0.000 0.809 163 L CB -0.285 41.902 42.059 0.213 0.000 0.933 163 L HN 0.102 nan 8.230 nan 0.000 0.449 164 S N -0.414 115.393 115.700 0.177 0.000 2.478 164 S HA 0.123 4.594 4.470 0.001 0.000 0.222 164 S C 1.392 176.101 174.600 0.181 0.000 1.008 164 S CA 0.717 59.039 58.200 0.204 0.000 0.928 164 S CB 0.210 63.606 63.200 0.325 0.000 0.781 164 S HN 0.608 nan 8.310 nan 0.000 0.518 165 G N 1.592 110.490 108.800 0.162 0.000 2.225 165 G HA2 -0.244 3.717 3.960 0.001 0.000 0.264 165 G HA3 -0.244 3.717 3.960 0.001 0.000 0.264 165 G C 0.333 175.304 174.900 0.118 0.000 1.060 165 G CA 0.599 45.775 45.100 0.127 0.000 0.833 165 G HN 0.474 nan 8.290 nan 0.000 0.498 166 E N -0.916 119.372 120.200 0.146 0.000 2.473 166 E HA 0.434 4.784 4.350 0.001 0.000 0.204 166 E C 1.628 178.298 176.600 0.117 0.000 0.994 166 E CA 1.576 58.055 56.400 0.132 0.000 0.945 166 E CB 0.314 30.128 29.700 0.191 0.000 0.990 166 E HN 0.899 nan 8.360 nan 0.000 0.493 167 T N -0.915 113.712 114.554 0.121 0.000 2.950 167 T HA 0.432 4.782 4.350 0.001 0.000 0.288 167 T C -1.427 173.383 174.700 0.183 0.000 1.035 167 T CA -0.688 61.482 62.100 0.116 0.000 1.028 167 T CB 0.612 69.511 68.868 0.052 0.000 1.109 167 T HN 0.142 nan 8.240 nan 0.000 0.514 168 W N 2.690 123.969 121.300 -0.034 0.000 2.471 168 W HA 0.640 5.300 4.660 0.001 0.000 0.318 168 W C -1.013 175.465 176.519 -0.068 0.000 1.034 168 W CA -1.665 55.655 57.345 -0.041 0.000 1.224 168 W CB 0.634 30.077 29.460 -0.027 0.000 1.335 168 W HN 0.772 nan 8.180 nan 0.000 0.452 169 N N 5.444 124.230 118.700 0.144 0.000 2.371 169 N HA 0.298 5.038 4.740 0.001 0.000 0.291 169 N C 0.522 176.021 175.510 -0.019 0.000 1.053 169 N CA -0.516 52.459 53.050 -0.125 0.000 0.870 169 N CB 1.693 40.075 38.487 -0.174 0.000 1.503 169 N HN 0.457 nan 8.380 nan 0.000 0.485 170 L N 2.922 124.070 121.223 -0.126 0.000 1.993 170 L HA -0.049 4.292 4.340 0.001 0.000 0.206 170 L C 2.742 179.602 176.870 -0.016 0.000 1.074 170 L CA 1.462 56.304 54.840 0.003 0.000 0.746 170 L CB -0.765 41.269 42.059 -0.042 0.000 0.896 170 L HN 0.619 nan 8.230 nan 0.000 0.435 171 L N 0.168 121.350 121.223 -0.068 0.000 2.353 171 L HA 0.005 4.345 4.340 0.001 0.000 0.220 171 L C 1.653 178.478 176.870 -0.075 0.000 1.133 171 L CA 1.839 56.646 54.840 -0.055 0.000 0.798 171 L CB -2.349 39.670 42.059 -0.067 0.000 0.922 171 L HN 0.303 nan 8.230 nan 0.000 0.445 172 K N 0.880 121.190 120.400 -0.150 0.000 2.250 172 K HA 0.688 5.008 4.320 0.001 0.000 0.280 172 K C -0.410 176.140 176.600 -0.084 0.000 1.098 172 K CA 0.078 56.208 56.287 -0.262 0.000 0.916 172 K CB 0.521 32.681 32.500 -0.568 0.000 1.209 172 K HN 0.834 nan 8.250 nan 0.000 0.461 173 I N 2.238 122.831 120.570 0.039 0.000 2.560 173 I HA 0.365 4.536 4.170 0.001 0.000 0.283 173 I C -1.777 174.433 176.117 0.156 0.000 1.115 173 I CA -0.441 60.918 61.300 0.098 0.000 1.066 173 I CB 1.052 39.099 38.000 0.080 0.000 1.221 173 I HN 0.789 nan 8.210 nan 0.000 0.450 174 N N 5.243 124.062 118.700 0.198 0.000 2.262 174 N HA 0.423 5.163 4.740 0.001 0.000 0.295 174 N C -0.727 175.033 175.510 0.416 0.000 1.161 174 N CA -0.626 52.566 53.050 0.237 0.000 0.767 174 N CB 1.654 40.228 38.487 0.145 0.000 1.499 174 N HN 0.362 nan 8.380 nan 0.000 0.476 175 Y N 0.149 120.502 120.300 0.088 0.000 2.500 175 Y HA 0.155 4.705 4.550 0.001 0.000 0.270 175 Y C 0.873 176.845 175.900 0.119 0.000 1.134 175 Y CA -0.051 58.122 58.100 0.123 0.000 1.293 175 Y CB -0.187 38.367 38.460 0.156 0.000 1.063 175 Y HN 0.541 nan 8.280 nan 0.000 0.534 176 Q N 1.625 121.577 119.800 0.254 0.000 2.247 176 Q HA 0.046 4.387 4.340 0.001 0.000 0.288 176 Q C -0.542 175.542 176.000 0.140 0.000 1.079 176 Q CA 0.062 55.972 55.803 0.179 0.000 0.932 176 Q CB 0.271 29.091 28.738 0.137 0.000 1.133 176 Q HN 0.281 nan 8.270 nan 0.000 0.377 177 L N 3.266 124.566 121.223 0.128 0.000 2.380 177 L HA 0.316 4.657 4.340 0.001 0.000 0.273 177 L C 0.427 177.343 176.870 0.077 0.000 1.138 177 L CA -0.016 54.879 54.840 0.091 0.000 0.832 177 L CB 0.556 42.666 42.059 0.083 0.000 1.124 177 L HN 0.673 nan 8.230 nan 0.000 0.454 178 K N 2.401 122.832 120.400 0.050 0.000 2.164 178 K HA 0.366 4.686 4.320 0.001 0.000 0.258 178 K C 0.256 176.861 176.600 0.008 0.000 0.951 178 K CA -0.614 55.692 56.287 0.031 0.000 0.844 178 K CB 1.149 33.662 32.500 0.023 0.000 1.099 178 K HN 0.616 nan 8.250 nan 0.000 0.435 179 Q N 0.543 120.334 119.800 -0.015 0.000 2.451 179 Q HA -0.162 4.178 4.340 0.001 0.000 0.305 179 Q C 1.076 177.046 176.000 -0.050 0.000 1.345 179 Q CA 0.843 56.615 55.803 -0.052 0.000 0.854 179 Q CB -2.497 26.211 28.738 -0.049 0.000 1.162 179 Q HN 0.615 nan 8.270 nan 0.000 0.440 180 V N -0.189 119.711 119.914 -0.023 0.000 2.270 180 V HA -0.270 3.850 4.120 0.001 0.000 0.245 180 V C 2.528 178.599 176.094 -0.038 0.000 1.043 180 V CA 2.461 64.766 62.300 0.010 0.000 1.014 180 V CB -0.386 31.494 31.823 0.095 0.000 0.645 180 V HN 0.465 nan 8.190 nan 0.000 0.447 181 R N -0.191 120.231 120.500 -0.131 0.000 2.096 181 R HA -0.252 4.088 4.340 0.001 0.000 0.240 181 R C 2.280 178.445 176.300 -0.223 0.000 1.139 181 R CA 2.340 58.272 56.100 -0.279 0.000 0.952 181 R CB -0.149 29.730 30.300 -0.702 0.000 0.854 181 R HN 0.596 nan 8.270 nan 0.000 0.436 182 E N -0.450 119.625 120.200 -0.208 0.000 2.028 182 E HA -0.122 4.228 4.350 0.001 0.000 0.190 182 E C 2.111 178.631 176.600 -0.135 0.000 0.984 182 E CA 1.297 57.591 56.400 -0.177 0.000 0.800 182 E CB -0.047 29.567 29.700 -0.144 0.000 0.758 182 E HN 0.230 nan 8.360 nan 0.000 0.448 183 R N 0.215 120.661 120.500 -0.091 0.000 2.127 183 R HA -0.081 4.260 4.340 0.001 0.000 0.238 183 R C 2.247 178.513 176.300 -0.056 0.000 1.134 183 R CA 0.909 56.972 56.100 -0.061 0.000 0.975 183 R CB -0.333 29.945 30.300 -0.036 0.000 0.865 183 R HN 0.156 nan 8.270 nan 0.000 0.447 184 L N -0.454 120.736 121.223 -0.056 0.000 2.056 184 L HA -0.128 4.213 4.340 0.001 0.000 0.207 184 L C 2.583 179.413 176.870 -0.067 0.000 1.078 184 L CA 1.219 56.037 54.840 -0.037 0.000 0.749 184 L CB -0.557 41.497 42.059 -0.008 0.000 0.901 184 L HN 0.259 nan 8.230 nan 0.000 0.433 185 A N 0.608 123.352 122.820 -0.127 0.000 1.883 185 A HA -0.272 4.048 4.320 0.001 0.000 0.217 185 A C 2.658 180.124 177.584 -0.197 0.000 1.186 185 A CA 2.652 54.564 52.037 -0.208 0.000 0.624 185 A CB -0.849 17.933 19.000 -0.364 0.000 0.822 185 A HN 0.335 nan 8.150 nan 0.000 0.444 186 K N -0.957 119.347 120.400 -0.160 0.000 2.009 186 K HA -0.061 4.259 4.320 0.001 0.000 0.210 186 K C 2.481 179.060 176.600 -0.034 0.000 1.049 186 K CA 2.141 58.380 56.287 -0.081 0.000 0.929 186 K CB -2.038 30.433 32.500 -0.048 0.000 0.714 186 K HN 0.790 nan 8.250 nan 0.000 0.440 187 G N 0.817 109.600 108.800 -0.028 0.000 2.513 187 G HA2 -0.243 3.718 3.960 0.001 0.000 0.219 187 G HA3 -0.243 3.718 3.960 0.001 0.000 0.219 187 G C 1.806 176.712 174.900 0.010 0.000 1.160 187 G CA 1.137 46.235 45.100 -0.002 0.000 0.767 187 G HN 0.437 nan 8.290 nan 0.000 0.571 188 L N 0.182 121.400 121.223 -0.007 0.000 2.131 188 L HA -0.102 4.238 4.340 0.001 0.000 0.210 188 L C 3.022 179.911 176.870 0.031 0.000 1.092 188 L CA 0.452 55.296 54.840 0.007 0.000 0.759 188 L CB -0.289 41.759 42.059 -0.019 0.000 0.903 188 L HN 0.144 nan 8.230 nan 0.000 0.435 189 V N -0.460 119.468 119.914 0.024 0.000 2.270 189 V HA -0.286 3.834 4.120 0.001 0.000 0.245 189 V C 2.078 178.208 176.094 0.060 0.000 1.043 189 V CA 1.932 64.269 62.300 0.062 0.000 1.014 189 V CB -0.605 31.270 31.823 0.088 0.000 0.645 189 V HN 0.429 nan 8.190 nan 0.000 0.447 190 D N 0.250 120.678 120.400 0.046 0.000 2.158 190 D HA -0.161 4.479 4.640 0.001 0.000 0.197 190 D C 2.131 178.466 176.300 0.059 0.000 0.995 190 D CA 1.103 55.130 54.000 0.045 0.000 0.846 190 D CB -0.300 40.520 40.800 0.033 0.000 0.941 190 D HN 0.397 nan 8.370 nan 0.000 0.456 191 K N -0.360 120.085 120.400 0.076 0.000 2.288 191 K HA 0.023 4.343 4.320 0.001 0.000 0.201 191 K C 1.481 178.167 176.600 0.143 0.000 1.048 191 K CA 0.886 57.243 56.287 0.117 0.000 0.956 191 K CB 0.147 32.734 32.500 0.145 0.000 0.746 191 K HN 0.265 nan 8.250 nan 0.000 0.461 192 G N 0.849 109.717 108.800 0.114 0.000 2.141 192 G HA2 -0.244 3.717 3.960 0.001 0.000 0.242 192 G HA3 -0.244 3.717 3.960 0.001 0.000 0.242 192 G C 0.885 175.869 174.900 0.139 0.000 0.982 192 G CA 0.379 45.547 45.100 0.114 0.000 0.662 192 G HN 0.130 nan 8.290 nan 0.000 0.527 193 V N -0.677 119.313 119.914 0.127 0.000 2.407 193 V HA 0.229 4.350 4.120 0.001 0.000 0.245 193 V C 1.385 177.515 176.094 0.060 0.000 1.041 193 V CA 1.259 63.605 62.300 0.078 0.000 1.040 193 V CB -0.245 31.574 31.823 -0.007 0.000 0.671 193 V HN 0.279 nan 8.190 nan 0.000 0.455 194 L N 0.685 121.948 121.223 0.067 0.000 2.325 194 L HA 0.515 4.855 4.340 0.001 0.000 0.278 194 L C 0.288 177.217 176.870 0.099 0.000 1.023 194 L CA -0.424 54.467 54.840 0.086 0.000 0.811 194 L CB 1.498 43.615 42.059 0.096 0.000 1.249 194 L HN 0.360 nan 8.230 nan 0.000 0.431 195 R N -0.278 120.278 120.500 0.093 0.000 2.782 195 R HA 0.757 5.098 4.340 0.001 0.000 0.258 195 R C -0.440 175.904 176.300 0.074 0.000 1.055 195 R CA -0.731 55.415 56.100 0.077 0.000 1.065 195 R CB 0.989 31.317 30.300 0.047 0.000 1.172 195 R HN 0.488 nan 8.270 nan 0.000 0.510 196 T N -0.427 114.144 114.554 0.028 0.000 2.794 196 T HA 0.487 4.837 4.350 0.001 0.000 0.280 196 T C -0.996 173.652 174.700 -0.086 0.000 0.987 196 T CA -0.168 61.885 62.100 -0.078 0.000 0.993 196 T CB 1.029 69.866 68.868 -0.052 0.000 0.939 196 T HN 0.698 nan 8.240 nan 0.000 0.449 197 E N 5.060 125.181 120.200 -0.133 0.000 2.222 197 E HA 0.621 4.972 4.350 0.001 0.000 0.267 197 E C -0.487 176.061 176.600 -0.086 0.000 0.884 197 E CA -0.852 55.500 56.400 -0.081 0.000 0.764 197 E CB 1.575 31.243 29.700 -0.055 0.000 1.169 197 E HN 0.703 nan 8.360 nan 0.000 0.413 198 M N 2.807 122.373 119.600 -0.056 0.000 2.206 198 M HA 0.350 4.831 4.480 0.001 0.000 0.353 198 M C 0.318 176.588 176.300 -0.050 0.000 1.242 198 M CA -0.613 54.666 55.300 -0.035 0.000 1.179 198 M CB -0.054 32.535 32.600 -0.019 0.000 1.374 198 M HN 0.805 nan 8.290 nan 0.000 0.427 199 K N 2.965 123.330 120.400 -0.059 0.000 2.270 199 K HA 0.380 4.701 4.320 0.001 0.000 0.276 199 K C -0.487 175.984 176.600 -0.215 0.000 1.023 199 K CA -0.312 55.859 56.287 -0.192 0.000 0.955 199 K CB 0.128 32.452 32.500 -0.294 0.000 0.975 199 K HN 0.687 nan 8.250 nan 0.000 0.471 200 N N 1.182 119.689 118.700 -0.321 0.000 2.511 200 N HA 0.493 5.233 4.740 0.001 0.000 0.249 200 N C -1.241 174.077 175.510 -0.320 0.000 0.971 200 N CA -0.297 52.630 53.050 -0.205 0.000 0.938 200 N CB 0.414 38.830 38.487 -0.118 0.000 1.131 200 N HN 0.570 nan 8.380 nan 0.000 0.505 201 F N 0.321 120.203 119.950 -0.112 0.000 2.403 201 F HA 0.331 4.858 4.527 0.001 0.000 0.326 201 F C 1.425 177.107 175.800 -0.196 0.000 1.099 201 F CA -0.795 57.081 58.000 -0.206 0.000 1.036 201 F CB 0.420 39.134 39.000 -0.476 0.000 1.336 201 F HN 0.338 nan 8.300 nan 0.000 0.497 202 F N 0.247 120.140 119.950 -0.094 0.000 2.325 202 F HA 0.063 4.590 4.527 0.001 0.000 0.299 202 F C 1.321 177.036 175.800 -0.142 0.000 1.090 202 F CA 1.570 59.506 58.000 -0.106 0.000 1.392 202 F CB -0.041 38.917 39.000 -0.070 0.000 1.053 202 F HN 0.150 nan 8.300 nan 0.000 0.521 203 L N -1.052 120.005 121.223 -0.276 0.000 2.966 203 L HA 0.251 4.592 4.340 0.001 0.000 0.262 203 L C -1.156 175.693 176.870 -0.035 0.000 1.165 203 L CA -0.243 54.485 54.840 -0.187 0.000 0.978 203 L CB 0.119 42.180 42.059 0.002 0.000 1.337 203 L HN 0.006 nan 8.230 nan 0.000 0.563 204 F N -4.212 115.781 119.950 0.072 0.000 2.799 204 F HA 0.465 4.992 4.527 0.001 0.000 0.316 204 F C -1.394 174.494 175.800 0.147 0.000 1.155 204 F CA -1.433 56.611 58.000 0.072 0.000 0.916 204 F CB 0.511 39.538 39.000 0.045 0.000 1.294 204 F HN -0.318 nan 8.300 nan 0.000 0.447 205 D N 1.349 121.978 120.400 0.382 0.000 2.348 205 D HA 0.592 5.232 4.640 0.001 0.000 0.249 205 D C -1.043 175.519 176.300 0.437 0.000 1.110 205 D CA -0.018 54.166 54.000 0.308 0.000 0.967 205 D CB 1.867 42.758 40.800 0.152 0.000 1.139 205 D HN 0.662 nan 8.370 nan 0.000 0.466 206 M N 0.817 120.634 119.600 0.362 0.000 2.322 206 M HA 0.454 4.935 4.480 0.001 0.000 0.286 206 M C -1.567 174.837 176.300 0.174 0.000 1.111 206 M CA -0.405 55.103 55.300 0.347 0.000 0.941 206 M CB 2.043 35.034 32.600 0.652 0.000 1.671 206 M HN 0.343 nan 8.290 nan 0.000 0.470 207 A N 2.568 125.440 122.820 0.086 0.000 2.407 207 A HA 0.730 5.050 4.320 0.001 0.000 0.248 207 A C -0.269 177.260 177.584 -0.092 0.000 1.082 207 A CA 0.097 52.111 52.037 -0.039 0.000 0.785 207 A CB 0.228 19.212 19.000 -0.026 0.000 1.020 207 A HN 0.793 nan 8.150 nan 0.000 0.489 208 T N 0.879 115.242 114.554 -0.318 0.000 2.923 208 T HA 0.524 4.874 4.350 0.001 0.000 0.311 208 T C -1.457 172.956 174.700 -0.478 0.000 1.183 208 T CA -0.347 61.615 62.100 -0.230 0.000 1.020 208 T CB 0.839 69.690 68.868 -0.029 0.000 1.165 208 T HN 0.689 nan 8.240 nan 0.000 0.482 209 H N 2.211 121.307 119.070 0.042 0.000 2.448 209 H HA 0.363 4.919 4.556 0.000 0.000 0.237 209 H C -2.393 172.957 175.328 0.037 0.000 1.391 209 H CA -1.283 54.784 56.048 0.031 0.000 1.477 209 H CB 0.552 30.324 29.762 0.018 0.000 1.520 209 H HN 0.252 nan 8.280 nan 0.000 0.502 210 P HA 0.115 nan 4.420 nan 0.000 0.276 210 P C 0.296 177.643 177.300 0.077 0.000 1.252 210 P CA -0.828 62.321 63.100 0.082 0.000 0.802 210 P CB 1.231 32.961 31.700 0.051 0.000 1.035 211 I N -1.912 118.696 120.570 0.063 0.000 2.692 211 I HA 0.363 4.534 4.170 0.001 0.000 0.284 211 I C 0.893 177.039 176.117 0.048 0.000 1.159 211 I CA 0.213 61.543 61.300 0.051 0.000 1.423 211 I CB 0.113 38.134 38.000 0.034 0.000 1.380 211 I HN 0.409 nan 8.210 nan 0.000 0.580 212 A N 3.379 126.230 122.820 0.052 0.000 1.944 212 A HA 0.160 4.481 4.320 0.001 0.000 0.207 212 A C 0.691 178.310 177.584 0.057 0.000 1.265 212 A CA 0.560 52.629 52.037 0.054 0.000 0.712 212 A CB -0.370 18.668 19.000 0.062 0.000 0.915 212 A HN 0.775 nan 8.150 nan 0.000 0.470 213 D N -0.209 120.233 120.400 0.069 0.000 2.454 213 D HA 0.611 5.251 4.640 0.001 0.000 0.225 213 D C 0.813 177.142 176.300 0.049 0.000 1.081 213 D CA 0.325 54.375 54.000 0.082 0.000 0.864 213 D CB 1.375 42.271 40.800 0.159 0.000 1.040 213 D HN 0.162 nan 8.370 nan 0.000 0.517 214 A N 2.806 125.650 122.820 0.040 0.000 2.015 214 A HA -0.123 4.197 4.320 0.001 0.000 0.219 214 A C 2.124 179.719 177.584 0.018 0.000 1.163 214 A CA 1.594 53.644 52.037 0.020 0.000 0.646 214 A CB -0.458 18.553 19.000 0.019 0.000 0.806 214 A HN 0.584 nan 8.150 nan 0.000 0.448 215 S N -0.897 114.832 115.700 0.048 0.000 2.399 215 S HA -0.233 4.238 4.470 0.001 0.000 0.231 215 S C 2.013 176.641 174.600 0.046 0.000 1.022 215 S CA 1.354 59.591 58.200 0.061 0.000 0.983 215 S CB -1.440 61.822 63.200 0.102 0.000 0.803 215 S HN 0.685 nan 8.310 nan 0.000 0.480 216 C N 1.882 121.189 119.300 0.012 0.000 2.413 216 C HA 0.008 4.468 4.460 0.001 0.000 0.277 216 C C 2.869 177.764 174.990 -0.159 0.000 1.228 216 C CA 1.238 60.146 59.018 -0.183 0.000 1.731 216 C CB -1.194 26.264 27.740 -0.471 0.000 2.042 216 C HN 0.560 nan 8.230 nan 0.000 0.468 217 K N 0.263 120.598 120.400 -0.108 0.000 2.097 217 K HA -0.126 4.195 4.320 0.001 0.000 0.205 217 K C 1.950 178.511 176.600 -0.064 0.000 1.050 217 K CA 1.559 57.796 56.287 -0.084 0.000 0.938 217 K CB -0.525 31.942 32.500 -0.054 0.000 0.718 217 K HN 0.545 nan 8.250 nan 0.000 0.442 218 E N 0.913 121.088 120.200 -0.041 0.000 2.110 218 E HA -0.107 4.243 4.350 0.001 0.000 0.193 218 E C 1.627 178.202 176.600 -0.041 0.000 0.988 218 E CA 1.467 57.848 56.400 -0.032 0.000 0.804 218 E CB -0.139 29.554 29.700 -0.012 0.000 0.745 218 E HN 0.252 nan 8.360 nan 0.000 0.458 219 A N 0.118 122.915 122.820 -0.038 0.000 1.968 219 A HA -0.056 4.265 4.320 0.001 0.000 0.217 219 A C 2.298 179.822 177.584 -0.101 0.000 1.169 219 A CA 1.147 53.158 52.037 -0.043 0.000 0.638 219 A CB -0.516 18.491 19.000 0.011 0.000 0.812 219 A HN 0.324 nan 8.150 nan 0.000 0.446 220 I N -0.660 119.838 120.570 -0.120 0.000 2.163 220 I HA -0.241 3.930 4.170 0.001 0.000 0.240 220 I C 2.550 178.591 176.117 -0.128 0.000 1.081 220 I CA 1.486 62.692 61.300 -0.156 0.000 1.353 220 I CB -0.284 37.629 38.000 -0.146 0.000 1.054 220 I HN 0.288 nan 8.210 nan 0.000 0.407 221 K N 1.087 121.431 120.400 -0.094 0.000 2.034 221 K HA -0.312 4.008 4.320 0.001 0.000 0.214 221 K C 2.548 179.102 176.600 -0.077 0.000 1.051 221 K CA 2.562 58.804 56.287 -0.075 0.000 0.931 221 K CB -0.177 32.289 32.500 -0.056 0.000 0.715 221 K HN 0.305 nan 8.250 nan 0.000 0.446 222 R N 1.234 121.688 120.500 -0.077 0.000 2.075 222 R HA -0.093 4.248 4.340 0.001 0.000 0.232 222 R C 2.289 178.534 176.300 -0.091 0.000 1.126 222 R CA 1.736 57.793 56.100 -0.072 0.000 0.963 222 R CB -0.908 29.354 30.300 -0.063 0.000 0.858 222 R HN 0.331 nan 8.270 nan 0.000 0.435 223 R N -0.230 120.195 120.500 -0.125 0.000 2.082 223 R HA -0.092 4.248 4.340 0.001 0.000 0.234 223 R C 2.482 178.710 176.300 -0.120 0.000 1.136 223 R CA 1.718 57.728 56.100 -0.151 0.000 0.935 223 R CB -0.805 29.348 30.300 -0.244 0.000 0.842 223 R HN 0.295 nan 8.270 nan 0.000 0.430 224 V N 1.633 121.476 119.914 -0.118 0.000 2.250 224 V HA -0.311 3.809 4.120 0.001 0.000 0.250 224 V C 2.314 178.367 176.094 -0.068 0.000 1.060 224 V CA 1.973 64.218 62.300 -0.092 0.000 1.030 224 V CB -0.479 31.291 31.823 -0.088 0.000 0.643 224 V HN 0.357 nan 8.190 nan 0.000 0.445 225 L N -0.528 120.659 121.223 -0.061 0.000 2.131 225 L HA -0.151 4.190 4.340 0.001 0.000 0.210 225 L C 2.662 179.507 176.870 -0.042 0.000 1.092 225 L CA 1.695 56.508 54.840 -0.045 0.000 0.759 225 L CB -0.828 41.206 42.059 -0.042 0.000 0.903 225 L HN 0.371 nan 8.230 nan 0.000 0.435 226 S N -0.151 115.518 115.700 -0.052 0.000 2.383 226 S HA -0.142 4.328 4.470 0.001 0.000 0.229 226 S C 1.865 176.445 174.600 -0.034 0.000 1.030 226 S CA 1.289 59.462 58.200 -0.045 0.000 1.002 226 S CB -0.021 63.142 63.200 -0.062 0.000 0.829 226 S HN 0.227 nan 8.310 nan 0.000 0.467 227 V N 1.821 121.711 119.914 -0.040 0.000 2.649 227 V HA 0.107 4.228 4.120 0.001 0.000 0.248 227 V C 1.714 177.794 176.094 -0.023 0.000 1.054 227 V CA 1.346 63.626 62.300 -0.032 0.000 1.073 227 V CB -0.321 31.472 31.823 -0.049 0.000 0.699 227 V HN 0.712 nan 8.190 nan 0.000 0.463 228 L N -1.152 120.057 121.223 -0.025 0.000 3.016 228 L HA 0.414 4.754 4.340 0.001 0.000 0.267 228 L C 1.320 178.186 176.870 -0.008 0.000 1.182 228 L CA 0.451 55.283 54.840 -0.014 0.000 0.997 228 L CB 0.645 42.696 42.059 -0.013 0.000 1.354 228 L HN 0.151 nan 8.230 nan 0.000 0.569 229 V N -2.193 117.714 119.914 -0.011 0.000 3.350 229 V HA 0.301 4.422 4.120 0.001 0.000 0.246 229 V C 1.069 177.159 176.094 -0.006 0.000 1.363 229 V CA 0.763 63.058 62.300 -0.007 0.000 1.162 229 V CB 0.526 32.343 31.823 -0.011 0.000 0.947 229 V HN 0.444 nan 8.190 nan 0.000 0.454 230 S N 0.891 116.585 115.700 -0.010 0.000 2.584 230 S HA 0.381 4.851 4.470 0.001 0.000 0.273 230 S C 1.019 175.619 174.600 -0.001 0.000 1.311 230 S CA -0.331 57.864 58.200 -0.008 0.000 1.034 230 S CB 1.362 64.555 63.200 -0.013 0.000 0.939 230 S HN 0.469 nan 8.310 nan 0.000 0.513 231 R N 1.540 122.041 120.500 0.002 0.000 2.092 231 R HA 0.065 4.406 4.340 0.001 0.000 0.231 231 R C -0.264 176.043 176.300 0.011 0.000 1.119 231 R CA 1.014 57.119 56.100 0.007 0.000 0.970 231 R CB -0.513 29.791 30.300 0.008 0.000 0.864 231 R HN 0.718 nan 8.270 nan 0.000 0.440 232 N N 0.620 119.326 118.700 0.009 0.000 2.491 232 N HA 0.075 4.816 4.740 0.001 0.000 0.274 232 N C -0.729 174.787 175.510 0.009 0.000 1.023 232 N CA -0.232 52.826 53.050 0.014 0.000 0.902 232 N CB 1.841 40.338 38.487 0.017 0.000 1.267 232 N HN 0.070 nan 8.380 nan 0.000 0.503 233 M N 2.463 122.070 119.600 0.012 0.000 2.501 233 M HA -0.066 4.415 4.480 0.001 0.000 0.363 233 M C -0.038 176.268 176.300 0.010 0.000 1.708 233 M CA 1.002 56.306 55.300 0.006 0.000 1.078 233 M CB -0.291 32.317 32.600 0.014 0.000 2.107 233 M HN 0.614 nan 8.290 nan 0.000 0.466 234 E N 5.234 125.429 120.200 -0.009 0.000 2.331 234 E HA 0.586 4.937 4.350 0.001 0.000 0.243 234 E C -0.640 175.918 176.600 -0.070 0.000 0.925 234 E CA -0.308 56.084 56.400 -0.013 0.000 0.760 234 E CB 0.882 30.578 29.700 -0.007 0.000 1.254 234 E HN 0.958 nan 8.360 nan 0.000 0.419 235 L N 1.216 122.388 121.223 -0.085 0.000 2.462 235 L HA 0.689 5.029 4.340 0.001 0.000 0.272 235 L C 0.892 177.435 176.870 -0.545 0.000 1.166 235 L CA -0.272 54.443 54.840 -0.208 0.000 0.880 235 L CB 0.195 42.215 42.059 -0.064 0.000 1.142 235 L HN 0.595 nan 8.230 nan 0.000 0.473 236 S N 1.093 116.507 115.700 -0.476 0.000 2.646 236 S HA 0.820 5.290 4.470 0.001 0.000 0.276 236 S C -0.695 173.544 174.600 -0.603 0.000 1.222 236 S CA -0.080 57.816 58.200 -0.508 0.000 1.014 236 S CB 0.790 63.878 63.200 -0.185 0.000 0.991 236 S HN 0.635 nan 8.310 nan 0.000 0.533 237 Y N 0.851 121.237 120.300 0.143 0.000 2.633 237 Y HA 0.631 5.181 4.550 0.000 0.000 0.339 237 Y C 0.459 176.450 175.900 0.151 0.000 1.045 237 Y CA -1.000 57.213 58.100 0.189 0.000 1.098 237 Y CB 1.534 40.071 38.460 0.128 0.000 1.296 237 Y HN 0.866 nan 8.280 nan 0.000 0.494 238 N N -2.102 116.806 118.700 0.348 0.000 3.441 238 N HA 0.236 4.976 4.740 0.001 0.000 0.313 238 N C 0.330 175.937 175.510 0.163 0.000 1.526 238 N CA -0.090 53.094 53.050 0.223 0.000 0.871 238 N CB -0.233 38.392 38.487 0.230 0.000 1.779 238 N HN 0.544 nan 8.380 nan 0.000 0.529 239 E N -0.258 119.977 120.200 0.058 0.000 2.070 239 E HA -0.180 4.170 4.350 0.001 0.000 0.197 239 E C 1.466 178.026 176.600 -0.067 0.000 1.004 239 E CA 2.229 58.575 56.400 -0.091 0.000 0.805 239 E CB -1.517 28.015 29.700 -0.281 0.000 0.744 239 E HN 0.583 nan 8.360 nan 0.000 0.451 240 Y N -2.123 118.249 120.300 0.120 0.000 2.314 240 Y HA 0.258 4.808 4.550 0.001 0.000 0.293 240 Y C 1.103 177.134 175.900 0.219 0.000 1.129 240 Y CA 0.794 58.980 58.100 0.143 0.000 1.201 240 Y CB 0.319 38.864 38.460 0.142 0.000 0.999 240 Y HN 0.304 nan 8.280 nan 0.000 0.541 241 F N 1.776 121.870 119.950 0.239 0.000 2.769 241 F HA 0.480 5.008 4.527 0.001 0.000 0.358 241 F C -3.027 172.908 175.800 0.225 0.000 1.285 241 F CA -3.250 54.870 58.000 0.201 0.000 1.199 241 F CB 0.744 39.860 39.000 0.192 0.000 1.558 241 F HN -0.241 nan 8.300 nan 0.000 0.583 242 P HA 0.110 nan 4.420 nan 0.000 0.274 242 P C 0.458 177.549 177.300 -0.347 0.000 1.237 242 P CA -0.014 63.044 63.100 -0.071 0.000 0.793 242 P CB 0.962 32.595 31.700 -0.112 0.000 0.977 243 E N 1.151 120.990 120.200 -0.601 0.000 2.273 243 E HA -0.200 4.150 4.350 0.001 0.000 0.198 243 E C 0.741 176.954 176.600 -0.646 0.000 1.002 243 E CA 1.958 57.615 56.400 -1.237 0.000 0.828 243 E CB -0.799 28.437 29.700 -0.773 0.000 0.747 243 E HN 0.464 nan 8.360 nan 0.000 0.491 244 T N -1.766 112.554 114.554 -0.390 0.000 3.243 244 T HA 0.143 4.493 4.350 0.001 0.000 0.264 244 T C 0.378 174.937 174.700 -0.236 0.000 1.000 244 T CA -0.029 61.915 62.100 -0.261 0.000 0.901 244 T CB -0.299 68.462 68.868 -0.179 0.000 1.083 244 T HN 0.161 nan 8.240 nan 0.000 0.559 245 T N 1.093 115.464 114.554 -0.305 0.000 2.817 245 T HA 0.476 4.826 4.350 0.001 0.000 0.293 245 T C 0.350 174.940 174.700 -0.184 0.000 0.964 245 T CA -0.585 61.353 62.100 -0.270 0.000 1.085 245 T CB 0.830 69.443 68.868 -0.426 0.000 0.921 245 T HN 0.385 nan 8.240 nan 0.000 0.502 246 S N 3.082 118.701 115.700 -0.135 0.000 2.562 246 S HA 0.335 4.805 4.470 0.001 0.000 0.281 246 S C 0.220 174.827 174.600 0.013 0.000 1.333 246 S CA -0.847 57.260 58.200 -0.154 0.000 1.052 246 S CB -0.756 62.303 63.200 -0.235 0.000 0.884 246 S HN 0.930 nan 8.310 nan 0.000 0.506 247 F N -1.319 118.631 119.950 -0.000 0.000 3.074 247 F HA -0.289 4.239 4.527 0.001 0.000 0.289 247 F C 2.049 177.900 175.800 0.086 0.000 0.863 247 F CA 0.472 58.496 58.000 0.041 0.000 1.121 247 F CB -2.152 36.859 39.000 0.019 0.000 1.169 247 F HN 0.852 nan 8.300 nan 0.000 0.570 248 K N 0.706 121.247 120.400 0.234 0.000 2.044 248 K HA -0.179 4.142 4.320 0.001 0.000 0.210 248 K C 1.447 178.257 176.600 0.351 0.000 1.049 248 K CA 2.145 58.605 56.287 0.289 0.000 0.927 248 K CB -0.744 31.896 32.500 0.234 0.000 0.713 248 K HN 0.591 nan 8.250 nan 0.000 0.443 249 I N 0.476 121.198 120.570 0.253 0.000 2.252 249 I HA -0.198 3.972 4.170 0.001 0.000 0.245 249 I C 2.406 178.585 176.117 0.103 0.000 1.102 249 I CA 1.014 62.413 61.300 0.164 0.000 1.385 249 I CB -0.499 37.575 38.000 0.124 0.000 1.064 249 I HN 0.196 nan 8.210 nan 0.000 0.414 250 I N 1.033 121.682 120.570 0.132 0.000 2.286 250 I HA -0.227 3.943 4.170 0.001 0.000 0.248 250 I C 2.665 178.844 176.117 0.103 0.000 1.115 250 I CA 1.472 62.804 61.300 0.053 0.000 1.392 250 I CB -1.258 36.751 38.000 0.015 0.000 1.065 250 I HN 0.288 nan 8.210 nan 0.000 0.418 251 R N 0.385 120.993 120.500 0.181 0.000 2.091 251 R HA -0.184 4.156 4.340 0.001 0.000 0.238 251 R C 2.358 178.739 176.300 0.135 0.000 1.136 251 R CA 2.161 58.386 56.100 0.209 0.000 0.959 251 R CB -0.663 29.853 30.300 0.360 0.000 0.856 251 R HN 0.520 nan 8.270 nan 0.000 0.437 252 T N -0.371 114.243 114.554 0.099 0.000 2.978 252 T HA 0.041 4.392 4.350 0.001 0.000 0.262 252 T C 2.001 176.678 174.700 -0.038 0.000 1.063 252 T CA 0.392 62.479 62.100 -0.022 0.000 1.140 252 T CB -0.008 68.817 68.868 -0.071 0.000 0.886 252 T HN 0.088 nan 8.240 nan 0.000 0.470 253 L N 1.164 122.371 121.223 -0.026 0.000 1.994 253 L HA 0.008 4.348 4.340 0.001 0.000 0.208 253 L C 3.403 180.284 176.870 0.020 0.000 1.071 253 L CA 1.518 56.322 54.840 -0.061 0.000 0.745 253 L CB -1.071 40.879 42.059 -0.182 0.000 0.892 253 L HN 0.402 nan 8.230 nan 0.000 0.431 254 A N 0.100 123.044 122.820 0.207 0.000 1.958 254 A HA -0.280 4.041 4.320 0.001 0.000 0.221 254 A C 2.224 179.806 177.584 -0.002 0.000 1.178 254 A CA 2.131 54.306 52.037 0.230 0.000 0.642 254 A CB -0.778 18.403 19.000 0.301 0.000 0.816 254 A HN 0.363 nan 8.150 nan 0.000 0.453 255 L N -0.142 121.065 121.223 -0.027 0.000 1.994 255 L HA -0.118 4.223 4.340 0.001 0.000 0.208 255 L C 2.292 179.073 176.870 -0.147 0.000 1.071 255 L CA 1.978 56.766 54.840 -0.087 0.000 0.745 255 L CB -0.512 41.492 42.059 -0.091 0.000 0.892 255 L HN 0.446 nan 8.230 nan 0.000 0.431 256 I N -1.339 119.146 120.570 -0.143 0.000 2.208 256 I HA -0.375 3.796 4.170 0.001 0.000 0.245 256 I C 2.493 178.484 176.117 -0.210 0.000 1.097 256 I CA 1.407 62.620 61.300 -0.146 0.000 1.363 256 I CB -0.510 37.418 38.000 -0.120 0.000 1.051 256 I HN 0.373 nan 8.210 nan 0.000 0.413 257 C N 0.739 119.827 119.300 -0.353 0.000 2.450 257 C HA -0.025 4.435 4.460 0.001 0.000 0.279 257 C C 2.939 177.522 174.990 -0.679 0.000 1.335 257 C CA 0.863 59.575 59.018 -0.511 0.000 1.749 257 C CB -1.625 25.471 27.740 -1.072 0.000 1.963 257 C HN 0.673 nan 8.230 nan 0.000 0.501 258 G N 1.064 109.430 108.800 -0.724 0.000 2.404 258 G HA2 -0.188 3.772 3.960 0.001 0.000 0.215 258 G HA3 -0.188 3.772 3.960 0.001 0.000 0.215 258 G C 1.745 176.265 174.900 -0.633 0.000 1.174 258 G CA 1.294 45.767 45.100 -1.045 0.000 0.780 258 G HN 0.632 nan 8.290 nan 0.000 0.537 259 S N -0.751 114.741 115.700 -0.345 0.000 2.453 259 S HA -0.046 4.424 4.470 0.001 0.000 0.231 259 S C 2.020 176.511 174.600 -0.181 0.000 1.005 259 S CA 0.889 58.956 58.200 -0.222 0.000 0.949 259 S CB -0.489 62.620 63.200 -0.151 0.000 0.774 259 S HN 0.481 nan 8.310 nan 0.000 0.510 260 Y N 2.787 122.918 120.300 -0.283 0.000 2.163 260 Y HA 0.087 4.637 4.550 0.000 0.000 0.288 260 Y C 2.503 178.290 175.900 -0.189 0.000 1.136 260 Y CA 1.468 59.445 58.100 -0.205 0.000 1.147 260 Y CB -0.835 37.516 38.460 -0.182 0.000 0.987 260 Y HN 0.329 nan 8.280 nan 0.000 0.509 261 G N -0.895 107.865 108.800 -0.066 0.000 2.511 261 G HA2 -0.084 3.877 3.960 0.001 0.000 0.217 261 G HA3 -0.084 3.877 3.960 0.001 0.000 0.217 261 G C 1.578 176.412 174.900 -0.110 0.000 1.133 261 G CA 0.488 45.565 45.100 -0.038 0.000 0.792 261 G HN 0.531 nan 8.290 nan 0.000 0.539 262 A N 0.164 122.860 122.820 -0.207 0.000 2.206 262 A HA 0.197 4.518 4.320 0.001 0.000 0.211 262 A C 1.247 178.720 177.584 -0.184 0.000 1.158 262 A CA 0.809 52.737 52.037 -0.180 0.000 0.761 262 A CB -0.482 18.399 19.000 -0.197 0.000 0.801 262 A HN 0.382 nan 8.150 nan 0.000 0.473 263 N N -2.123 116.448 118.700 -0.214 0.000 2.735 263 N HA -0.172 4.568 4.740 0.001 0.000 0.248 263 N C 0.483 175.883 175.510 -0.184 0.000 1.083 263 N CA 0.844 53.751 53.050 -0.239 0.000 0.703 263 N CB -1.212 37.149 38.487 -0.210 0.000 1.005 263 N HN 0.746 nan 8.380 nan 0.000 0.550 264 V N -3.817 115.997 119.914 -0.166 0.000 3.528 264 V HA 0.255 4.375 4.120 0.001 0.000 0.294 264 V C 1.683 177.714 176.094 -0.106 0.000 1.404 264 V CA -0.039 62.192 62.300 -0.116 0.000 1.065 264 V CB 0.311 32.080 31.823 -0.090 0.000 0.904 264 V HN 0.324 nan 8.190 nan 0.000 0.435 265 L N 1.921 123.067 121.223 -0.129 0.000 2.027 265 L HA -0.045 4.295 4.340 0.001 0.000 0.206 265 L C 2.778 179.604 176.870 -0.073 0.000 1.074 265 L CA 2.891 57.676 54.840 -0.092 0.000 0.745 265 L CB -0.974 41.044 42.059 -0.067 0.000 0.898 265 L HN 0.574 nan 8.230 nan 0.000 0.433 266 E N 0.350 120.496 120.200 -0.090 0.000 2.333 266 E HA -0.273 4.078 4.350 0.001 0.000 0.200 266 E C 1.638 178.210 176.600 -0.046 0.000 1.010 266 E CA 1.429 57.792 56.400 -0.062 0.000 0.841 266 E CB -1.082 28.574 29.700 -0.074 0.000 0.757 266 E HN 0.617 nan 8.360 nan 0.000 0.508 267 N N 0.103 118.773 118.700 -0.050 0.000 2.223 267 N HA -0.122 4.618 4.740 0.001 0.000 0.185 267 N C 1.945 177.436 175.510 -0.032 0.000 1.016 267 N CA 1.905 54.933 53.050 -0.037 0.000 0.863 267 N CB -0.115 38.353 38.487 -0.033 0.000 0.983 267 N HN 0.608 nan 8.380 nan 0.000 0.429 268 V N -1.613 118.279 119.914 -0.037 0.000 3.630 268 V HA 0.173 4.294 4.120 0.001 0.000 0.273 268 V C 1.197 177.273 176.094 -0.029 0.000 1.248 268 V CA 0.689 62.968 62.300 -0.035 0.000 1.170 268 V CB -0.810 30.986 31.823 -0.044 0.000 0.899 268 V HN 0.127 nan 8.190 nan 0.000 0.457 269 L N 0.179 121.388 121.223 -0.024 0.000 2.858 269 L HA 0.151 4.491 4.340 0.001 0.000 0.251 269 L C 2.383 179.247 176.870 -0.010 0.000 1.149 269 L CA 0.717 55.548 54.840 -0.015 0.000 0.955 269 L CB -0.088 41.967 42.059 -0.007 0.000 1.289 269 L HN 0.399 nan 8.230 nan 0.000 0.542 270 T N -3.433 111.114 114.554 -0.012 0.000 2.833 270 T HA -0.157 4.194 4.350 0.001 0.000 0.269 270 T C 1.813 176.503 174.700 -0.018 0.000 1.054 270 T CA 1.742 63.839 62.100 -0.006 0.000 1.135 270 T CB -0.598 68.265 68.868 -0.008 0.000 0.869 270 T HN 0.198 nan 8.240 nan 0.000 0.466 271 T N 2.706 117.243 114.554 -0.029 0.000 2.652 271 T HA 0.059 4.409 4.350 0.001 0.000 0.267 271 T C 0.993 175.653 174.700 -0.066 0.000 1.039 271 T CA 0.658 62.732 62.100 -0.043 0.000 1.153 271 T CB -0.730 68.115 68.868 -0.039 0.000 0.863 271 T HN 0.376 nan 8.240 nan 0.000 0.428 272 L N 2.775 123.964 121.223 -0.056 0.000 2.499 272 L HA 0.083 4.424 4.340 0.001 0.000 0.281 272 L C 1.136 177.929 176.870 -0.128 0.000 1.234 272 L CA -0.640 54.159 54.840 -0.068 0.000 0.839 272 L CB 0.093 42.131 42.059 -0.035 0.000 1.104 272 L HN 0.400 nan 8.230 nan 0.000 0.500 273 E N 1.972 122.084 120.200 -0.146 0.000 2.422 273 E HA -0.113 4.237 4.350 0.001 0.000 0.260 273 E C 0.496 177.011 176.600 -0.141 0.000 1.108 273 E CA 0.028 56.284 56.400 -0.240 0.000 0.943 273 E CB 0.192 29.795 29.700 -0.162 0.000 0.961 273 E HN 0.521 nan 8.360 nan 0.000 0.443 274 Y N 0.420 120.716 120.300 -0.005 0.000 2.181 274 Y HA -0.230 4.321 4.550 0.001 0.000 0.288 274 Y C 3.048 178.947 175.900 -0.003 0.000 1.146 274 Y CA 1.756 59.854 58.100 -0.005 0.000 1.164 274 Y CB -0.622 37.835 38.460 -0.004 0.000 0.982 274 Y HN 0.746 nan 8.280 nan 0.000 0.515 275 E N 1.466 121.755 120.200 0.148 0.000 2.077 275 E HA -0.191 4.159 4.350 0.001 0.000 0.193 275 E C 1.798 178.433 176.600 0.057 0.000 0.989 275 E CA 1.668 58.119 56.400 0.085 0.000 0.800 275 E CB -0.599 29.135 29.700 0.057 0.000 0.746 275 E HN 0.404 nan 8.360 nan 0.000 0.452 276 K N -0.293 120.131 120.400 0.039 0.000 2.148 276 K HA -0.034 4.286 4.320 0.001 0.000 0.204 276 K C 2.389 179.007 176.600 0.031 0.000 1.050 276 K CA 1.064 57.364 56.287 0.023 0.000 0.942 276 K CB -0.039 32.461 32.500 0.001 0.000 0.724 276 K HN 0.304 nan 8.250 nan 0.000 0.446 277 R N 1.031 121.562 120.500 0.051 0.000 2.075 277 R HA -0.084 4.256 4.340 0.001 0.000 0.232 277 R C 1.905 178.238 176.300 0.054 0.000 1.126 277 R CA 1.219 57.352 56.100 0.055 0.000 0.963 277 R CB -0.171 30.181 30.300 0.086 0.000 0.858 277 R HN 0.164 nan 8.270 nan 0.000 0.435 278 D N 0.787 121.226 120.400 0.064 0.000 2.106 278 D HA -0.200 4.440 4.640 0.001 0.000 0.191 278 D C 2.284 178.609 176.300 0.042 0.000 0.997 278 D CA 2.279 56.308 54.000 0.050 0.000 0.834 278 D CB -0.182 40.647 40.800 0.048 0.000 0.956 278 D HN 0.315 nan 8.370 nan 0.000 0.448 279 K N 0.991 121.413 120.400 0.038 0.000 2.097 279 K HA 0.023 4.343 4.320 0.001 0.000 0.206 279 K C 2.199 178.816 176.600 0.028 0.000 1.049 279 K CA 1.733 58.038 56.287 0.030 0.000 0.933 279 K CB -1.016 31.499 32.500 0.025 0.000 0.717 279 K HN 0.246 nan 8.250 nan 0.000 0.442 280 A N 0.845 123.682 122.820 0.028 0.000 1.902 280 A HA 0.018 4.338 4.320 0.001 0.000 0.217 280 A C 2.470 180.079 177.584 0.042 0.000 1.181 280 A CA 1.617 53.669 52.037 0.025 0.000 0.623 280 A CB -0.334 18.677 19.000 0.018 0.000 0.818 280 A HN 0.502 nan 8.150 nan 0.000 0.443 281 I N 0.733 121.337 120.570 0.058 0.000 2.202 281 I HA -0.245 3.925 4.170 0.001 0.000 0.242 281 I C 2.835 179.005 176.117 0.088 0.000 1.091 281 I CA 1.610 62.969 61.300 0.099 0.000 1.368 281 I CB -0.265 37.792 38.000 0.096 0.000 1.058 281 I HN 0.430 nan 8.210 nan 0.000 0.410 282 S N 0.752 116.486 115.700 0.056 0.000 2.368 282 S HA -0.205 4.265 4.470 0.001 0.000 0.224 282 S C 2.042 176.654 174.600 0.020 0.000 1.029 282 S CA 0.947 59.169 58.200 0.037 0.000 0.988 282 S CB -0.521 62.698 63.200 0.033 0.000 0.838 282 S HN 0.284 nan 8.310 nan 0.000 0.462 283 R N 2.376 122.889 120.500 0.021 0.000 2.105 283 R HA 0.032 4.372 4.340 0.001 0.000 0.239 283 R C 2.322 178.621 176.300 -0.002 0.000 1.135 283 R CA 1.523 57.632 56.100 0.014 0.000 0.967 283 R CB -1.131 29.178 30.300 0.015 0.000 0.861 283 R HN 0.460 nan 8.270 nan 0.000 0.442 284 A N 1.299 124.114 122.820 -0.008 0.000 1.883 284 A HA -0.217 4.104 4.320 0.001 0.000 0.217 284 A C 1.875 179.364 177.584 -0.159 0.000 1.186 284 A CA 1.857 53.860 52.037 -0.057 0.000 0.624 284 A CB -0.673 18.332 19.000 0.009 0.000 0.822 284 A HN 0.670 nan 8.150 nan 0.000 0.444 285 E N -0.284 119.812 120.200 -0.173 0.000 2.274 285 E HA -0.187 4.163 4.350 0.001 0.000 0.194 285 E C 1.767 178.315 176.600 -0.087 0.000 0.996 285 E CA 1.073 57.336 56.400 -0.228 0.000 0.840 285 E CB -0.295 29.304 29.700 -0.169 0.000 0.772 285 E HN 0.809 nan 8.360 nan 0.000 0.491 286 E N 1.313 121.495 120.200 -0.029 0.000 2.028 286 E HA -0.185 4.165 4.350 0.001 0.000 0.191 286 E C 2.272 178.910 176.600 0.063 0.000 0.988 286 E CA 1.400 57.810 56.400 0.017 0.000 0.799 286 E CB -0.154 29.562 29.700 0.027 0.000 0.755 286 E HN 0.417 nan 8.360 nan 0.000 0.447 287 I N -1.139 119.475 120.570 0.074 0.000 2.493 287 I HA -0.203 3.967 4.170 0.001 0.000 0.254 287 I C 2.025 178.303 176.117 0.269 0.000 1.160 287 I CA 1.366 62.785 61.300 0.199 0.000 1.445 287 I CB -0.139 37.909 38.000 0.080 0.000 1.086 287 I HN 0.119 nan 8.210 nan 0.000 0.433 288 M N 0.992 120.640 119.600 0.081 0.000 2.132 288 M HA -0.078 4.403 4.480 0.001 0.000 0.263 288 M C 2.559 178.953 176.300 0.156 0.000 1.065 288 M CA 1.730 57.084 55.300 0.090 0.000 1.122 288 M CB -0.623 31.891 32.600 -0.142 0.000 1.365 288 M HN 0.546 nan 8.290 nan 0.000 0.411 289 A N 0.164 123.033 122.820 0.082 0.000 1.908 289 A HA -0.224 4.096 4.320 0.001 0.000 0.218 289 A C 1.977 179.607 177.584 0.076 0.000 1.181 289 A CA 1.645 53.726 52.037 0.072 0.000 0.627 289 A CB -0.729 18.292 19.000 0.035 0.000 0.818 289 A HN 0.564 nan 8.150 nan 0.000 0.445 290 Q N -1.794 118.048 119.800 0.069 0.000 2.046 290 Q HA -0.071 4.269 4.340 0.001 0.000 0.200 290 Q C 1.009 176.870 176.000 -0.231 0.000 0.975 290 Q CA 1.428 57.151 55.803 -0.132 0.000 0.836 290 Q CB -0.140 28.412 28.738 -0.309 0.000 0.896 290 Q HN 0.732 nan 8.270 nan 0.000 0.428 291 F N -0.285 119.666 119.950 0.002 0.000 2.660 291 F HA 0.103 4.630 4.527 0.001 0.000 0.302 291 F C 0.954 176.794 175.800 0.067 0.000 1.103 291 F CA -0.080 57.824 58.000 -0.160 0.000 1.340 291 F CB 0.602 39.409 39.000 -0.322 0.000 1.048 291 F HN -0.077 nan 8.300 nan 0.000 0.551 292 S N -0.202 115.677 115.700 0.299 0.000 2.526 292 S HA 0.368 4.838 4.470 0.001 0.000 0.245 292 S C -0.171 174.550 174.600 0.202 0.000 1.103 292 S CA -0.623 57.743 58.200 0.276 0.000 1.095 292 S CB -0.639 62.736 63.200 0.292 0.000 0.826 292 S HN 0.461 nan 8.310 nan 0.000 0.468 293 Q N -0.272 119.660 119.800 0.222 0.000 2.416 293 Q HA 0.655 4.996 4.340 0.001 0.000 0.281 293 Q C -1.969 174.185 176.000 0.258 0.000 1.067 293 Q CA -1.120 54.792 55.803 0.182 0.000 0.809 293 Q CB 1.329 30.125 28.738 0.096 0.000 1.418 293 Q HN 0.291 nan 8.270 nan 0.000 0.411 294 Y N 1.401 121.710 120.300 0.015 0.000 2.421 294 Y HA 0.490 5.041 4.550 0.000 0.000 0.339 294 Y C -2.468 173.381 175.900 -0.084 0.000 0.996 294 Y CA -1.699 56.349 58.100 -0.087 0.000 1.046 294 Y CB 1.705 40.086 38.460 -0.132 0.000 1.226 294 Y HN 0.695 nan 8.280 nan 0.000 0.445 295 P HA 0.241 nan 4.420 nan 0.000 0.274 295 P C -0.722 176.252 177.300 -0.543 0.000 1.246 295 P CA -0.130 62.209 63.100 -1.269 0.000 0.795 295 P CB 0.824 31.988 31.700 -0.895 0.000 1.006 296 F N -0.168 119.491 119.950 -0.485 0.000 2.553 296 F HA -0.020 4.507 4.527 0.000 0.000 0.356 296 F C 1.420 177.032 175.800 -0.314 0.000 1.142 296 F CA -0.449 57.337 58.000 -0.358 0.000 1.322 296 F CB 0.266 39.050 39.000 -0.360 0.000 1.126 296 F HN 0.253 nan 8.300 nan 0.000 0.599 297 D N 4.108 124.442 120.400 -0.110 0.000 2.483 297 D HA 0.172 4.812 4.640 0.001 0.000 0.220 297 D C 0.341 176.561 176.300 -0.133 0.000 1.173 297 D CA 0.163 54.094 54.000 -0.114 0.000 0.964 297 D CB 0.164 40.906 40.800 -0.097 0.000 1.046 297 D HN 0.419 nan 8.370 nan 0.000 0.517 298 L N 2.171 123.351 121.223 -0.071 0.000 2.629 298 L HA 0.196 4.537 4.340 0.001 0.000 0.230 298 L C 2.075 178.942 176.870 -0.006 0.000 1.151 298 L CA 0.191 55.013 54.840 -0.031 0.000 0.924 298 L CB 0.018 42.099 42.059 0.036 0.000 1.137 298 L HN 0.365 nan 8.230 nan 0.000 0.457 299 E N 0.342 120.530 120.200 -0.020 0.000 2.431 299 E HA 0.150 4.500 4.350 0.001 0.000 0.200 299 E C 1.215 177.811 176.600 -0.007 0.000 0.995 299 E CA 0.620 57.015 56.400 -0.008 0.000 0.915 299 E CB -0.055 29.638 29.700 -0.012 0.000 0.930 299 E HN 0.392 nan 8.360 nan 0.000 0.496 300 K N 1.295 121.684 120.400 -0.017 0.000 2.349 300 K HA 0.603 4.923 4.320 0.001 0.000 0.289 300 K C 0.216 176.820 176.600 0.006 0.000 1.064 300 K CA 0.332 56.614 56.287 -0.009 0.000 0.947 300 K CB -0.728 31.761 32.500 -0.020 0.000 1.007 300 K HN 0.751 nan 8.250 nan 0.000 0.478 301 E N 1.123 121.330 120.200 0.012 0.000 2.313 301 E HA 0.448 4.799 4.350 0.001 0.000 0.272 301 E C 0.236 176.849 176.600 0.022 0.000 1.038 301 E CA -0.200 56.213 56.400 0.020 0.000 0.863 301 E CB 1.215 30.927 29.700 0.019 0.000 1.060 301 E HN 0.743 nan 8.360 nan 0.000 0.402 302 T N 0.869 115.440 114.554 0.028 0.000 2.761 302 T HA 0.435 4.785 4.350 0.001 0.000 0.296 302 T C 1.423 176.137 174.700 0.022 0.000 0.934 302 T CA 0.702 62.819 62.100 0.028 0.000 1.091 302 T CB 0.420 69.309 68.868 0.034 0.000 0.896 302 T HN 0.764 nan 8.240 nan 0.000 0.515 303 E N 5.030 125.242 120.200 0.019 0.000 2.153 303 E HA 0.060 4.411 4.350 0.001 0.000 0.194 303 E C 0.997 177.607 176.600 0.017 0.000 0.988 303 E CA 0.971 57.381 56.400 0.017 0.000 0.811 303 E CB -0.709 29.000 29.700 0.015 0.000 0.746 303 E HN 0.828 nan 8.360 nan 0.000 0.466 304 L N -0.831 120.404 121.223 0.019 0.000 2.468 304 L HA 0.414 4.755 4.340 0.001 0.000 0.253 304 L C 1.760 178.641 176.870 0.018 0.000 1.237 304 L CA 0.200 55.051 54.840 0.019 0.000 0.823 304 L CB 0.670 42.740 42.059 0.020 0.000 1.124 304 L HN 0.198 nan 8.230 nan 0.000 0.504 305 G N 0.299 109.109 108.800 0.016 0.000 3.591 305 G HA2 0.406 4.366 3.960 0.001 0.000 0.282 305 G HA3 0.406 4.366 3.960 0.001 0.000 0.282 305 G C -0.395 174.514 174.900 0.015 0.000 1.238 305 G CA 0.012 45.121 45.100 0.015 0.000 0.993 305 G HN 0.202 nan 8.290 nan 0.000 0.542 306 V N 0.810 120.734 119.914 0.017 0.000 2.577 306 V HA 0.387 4.507 4.120 0.001 0.000 0.303 306 V C 0.452 176.557 176.094 0.018 0.000 1.042 306 V CA -0.215 62.094 62.300 0.015 0.000 0.872 306 V CB 1.517 33.348 31.823 0.013 0.000 0.998 306 V HN 0.870 nan 8.190 nan 0.000 0.423 307 S N 2.437 118.146 115.700 0.016 0.000 3.405 307 S HA -0.148 4.323 4.470 0.001 0.000 0.373 307 S C 0.593 175.212 174.600 0.032 0.000 0.939 307 S CA 0.738 58.950 58.200 0.021 0.000 1.295 307 S CB -1.431 61.778 63.200 0.016 0.000 0.919 307 S HN 1.084 nan 8.310 nan 0.000 0.535 308 V N 1.468 121.399 119.914 0.030 0.000 3.380 308 V HA -0.015 4.105 4.120 0.001 0.000 0.268 308 V C 1.764 177.882 176.094 0.040 0.000 1.168 308 V CA 1.697 64.017 62.300 0.033 0.000 1.156 308 V CB -0.801 31.038 31.823 0.026 0.000 0.785 308 V HN 1.030 nan 8.190 nan 0.000 0.487 309 N N -1.346 117.379 118.700 0.043 0.000 2.234 309 N HA 0.051 4.791 4.740 0.001 0.000 0.227 309 N C 1.377 176.925 175.510 0.064 0.000 1.151 309 N CA -0.136 52.944 53.050 0.050 0.000 0.865 309 N CB 0.451 38.964 38.487 0.043 0.000 1.066 309 N HN 0.338 nan 8.380 nan 0.000 0.515 310 L N 1.290 122.556 121.223 0.071 0.000 2.005 310 L HA -0.016 4.324 4.340 0.001 0.000 0.207 310 L C 1.722 178.670 176.870 0.131 0.000 1.072 310 L CA 1.768 56.663 54.840 0.090 0.000 0.744 310 L CB -0.703 41.409 42.059 0.088 0.000 0.895 310 L HN 0.145 nan 8.230 nan 0.000 0.433 311 N N 0.634 119.414 118.700 0.134 0.000 2.036 311 N HA -0.313 4.428 4.740 0.001 0.000 0.199 311 N C 1.927 177.505 175.510 0.113 0.000 1.036 311 N CA 2.650 55.777 53.050 0.129 0.000 0.870 311 N CB -0.772 37.765 38.487 0.084 0.000 1.055 311 N HN 0.540 nan 8.380 nan 0.000 0.436 312 K N 0.677 121.130 120.400 0.088 0.000 2.009 312 K HA -0.144 4.176 4.320 0.001 0.000 0.210 312 K C 2.282 178.937 176.600 0.093 0.000 1.049 312 K CA 2.308 58.642 56.287 0.079 0.000 0.929 312 K CB -1.659 30.878 32.500 0.062 0.000 0.714 312 K HN 0.593 nan 8.250 nan 0.000 0.440 313 E N 0.453 120.711 120.200 0.097 0.000 2.204 313 E HA 0.027 4.378 4.350 0.001 0.000 0.194 313 E C 2.282 178.961 176.600 0.131 0.000 0.989 313 E CA 1.344 57.806 56.400 0.103 0.000 0.824 313 E CB -0.791 28.965 29.700 0.093 0.000 0.756 313 E HN 0.420 nan 8.360 nan 0.000 0.477 314 V N 0.924 120.932 119.914 0.157 0.000 2.323 314 V HA -0.084 4.036 4.120 0.001 0.000 0.244 314 V C 3.055 179.276 176.094 0.213 0.000 1.041 314 V CA 2.347 64.774 62.300 0.211 0.000 1.025 314 V CB -0.816 31.180 31.823 0.289 0.000 0.656 314 V HN 0.711 nan 8.190 nan 0.000 0.451 315 K N 0.579 121.083 120.400 0.174 0.000 2.020 315 K HA -0.280 4.041 4.320 0.001 0.000 0.212 315 K C 2.268 178.942 176.600 0.124 0.000 1.050 315 K CA 2.595 58.968 56.287 0.143 0.000 0.929 315 K CB -1.563 31.000 32.500 0.104 0.000 0.714 315 K HN 0.679 nan 8.250 nan 0.000 0.443 316 E N 0.174 120.439 120.200 0.107 0.000 2.118 316 E HA -0.142 4.209 4.350 0.001 0.000 0.195 316 E C 2.306 178.966 176.600 0.100 0.000 0.992 316 E CA 2.278 58.731 56.400 0.089 0.000 0.804 316 E CB -1.320 28.425 29.700 0.076 0.000 0.741 316 E HN 0.898 nan 8.360 nan 0.000 0.458 317 E N 0.607 120.888 120.200 0.135 0.000 2.047 317 E HA 0.011 4.362 4.350 0.001 0.000 0.191 317 E C 2.195 178.908 176.600 0.189 0.000 0.987 317 E CA 1.538 58.031 56.400 0.154 0.000 0.799 317 E CB -0.877 28.948 29.700 0.207 0.000 0.752 317 E HN 1.062 nan 8.360 nan 0.000 0.449 318 I N -1.835 118.882 120.570 0.245 0.000 2.439 318 I HA 0.095 4.265 4.170 0.001 0.000 0.251 318 I C 2.621 178.846 176.117 0.180 0.000 1.139 318 I CA 2.030 63.501 61.300 0.285 0.000 1.438 318 I CB -0.572 37.615 38.000 0.311 0.000 1.085 318 I HN 0.279 nan 8.210 nan 0.000 0.427 319 E N 2.355 122.630 120.200 0.126 0.000 2.118 319 E HA -0.262 4.089 4.350 0.001 0.000 0.195 319 E C 1.530 178.163 176.600 0.054 0.000 0.992 319 E CA 2.026 58.473 56.400 0.078 0.000 0.804 319 E CB -1.405 28.333 29.700 0.062 0.000 0.741 319 E HN 0.846 nan 8.360 nan 0.000 0.458 320 N N 0.224 118.952 118.700 0.047 0.000 2.346 320 N HA 0.073 4.813 4.740 0.001 0.000 0.225 320 N C -0.191 175.303 175.510 -0.026 0.000 1.144 320 N CA -0.087 52.967 53.050 0.007 0.000 0.837 320 N CB 0.356 38.842 38.487 -0.003 0.000 1.069 320 N HN 0.130 nan 8.380 nan 0.000 0.487 321 N N 1.027 119.736 118.700 0.016 0.000 2.620 321 N HA 0.122 4.862 4.740 0.001 0.000 0.277 321 N C -2.918 172.686 175.510 0.157 0.000 1.726 321 N CA -0.643 52.427 53.050 0.034 0.000 0.840 321 N CB 1.419 39.774 38.487 -0.220 0.000 1.379 321 N HN 0.145 nan 8.380 nan 0.000 0.506 322 P HA 0.187 nan 4.420 nan 0.000 0.274 322 P C 0.661 177.886 177.300 -0.124 0.000 1.246 322 P CA 0.630 63.734 63.100 0.007 0.000 0.795 322 P CB 0.727 32.421 31.700 -0.010 0.000 1.006 323 G N 0.661 109.417 108.800 -0.074 0.000 2.272 323 G HA2 -0.250 3.710 3.960 0.001 0.000 0.280 323 G HA3 -0.250 3.710 3.960 0.001 0.000 0.280 323 G C 0.233 175.020 174.900 -0.189 0.000 1.067 323 G CA 0.357 45.382 45.100 -0.125 0.000 0.902 323 G HN 0.794 nan 8.290 nan 0.000 0.500 324 H N -1.646 117.493 119.070 0.114 0.000 2.916 324 H HA 0.205 4.762 4.556 0.000 0.000 0.262 324 H C 1.614 176.984 175.328 0.069 0.000 1.178 324 H CA -0.042 56.092 56.048 0.144 0.000 1.090 324 H CB 0.637 30.608 29.762 0.348 0.000 1.657 324 H HN 0.284 nan 8.280 nan 0.000 0.601 325 D N 0.710 121.198 120.400 0.148 0.000 2.182 325 D HA -0.134 4.506 4.640 0.001 0.000 0.201 325 D C 1.731 177.980 176.300 -0.085 0.000 0.986 325 D CA 0.914 54.965 54.000 0.085 0.000 0.847 325 D CB 0.171 41.055 40.800 0.140 0.000 0.942 325 D HN 0.410 nan 8.370 nan 0.000 0.467 326 L N -0.038 121.164 121.223 -0.036 0.000 2.465 326 L HA -0.100 4.240 4.340 0.001 0.000 0.224 326 L C 1.763 178.558 176.870 -0.125 0.000 1.145 326 L CA 0.843 55.631 54.840 -0.087 0.000 0.834 326 L CB -0.030 42.012 42.059 -0.028 0.000 0.944 326 L HN 0.078 nan 8.230 nan 0.000 0.451 327 Q N -0.963 118.777 119.800 -0.099 0.000 2.387 327 Q HA 0.036 4.377 4.340 0.001 0.000 0.212 327 Q C 2.228 178.093 176.000 -0.226 0.000 0.925 327 Q CA 0.361 56.088 55.803 -0.126 0.000 0.901 327 Q CB 0.169 28.874 28.738 -0.056 0.000 1.020 327 Q HN 0.376 nan 8.270 nan 0.000 0.545 328 L N 1.221 122.288 121.223 -0.259 0.000 2.129 328 L HA -0.240 4.101 4.340 0.001 0.000 0.212 328 L C 2.390 178.968 176.870 -0.487 0.000 1.087 328 L CA 1.508 56.174 54.840 -0.289 0.000 0.757 328 L CB -0.354 41.608 42.059 -0.162 0.000 0.896 328 L HN 0.367 nan 8.230 nan 0.000 0.434 329 E N 0.100 119.793 120.200 -0.845 0.000 2.204 329 E HA -0.158 4.193 4.350 0.001 0.000 0.194 329 E C 2.096 178.479 176.600 -0.362 0.000 0.989 329 E CA 0.970 56.828 56.400 -0.902 0.000 0.824 329 E CB 0.208 29.342 29.700 -0.942 0.000 0.756 329 E HN 0.287 nan 8.360 nan 0.000 0.477 330 V N 1.420 121.178 119.914 -0.261 0.000 2.323 330 V HA -0.210 3.910 4.120 0.001 0.000 0.244 330 V C 2.478 178.498 176.094 -0.123 0.000 1.041 330 V CA 1.545 63.755 62.300 -0.150 0.000 1.025 330 V CB -0.633 31.117 31.823 -0.121 0.000 0.656 330 V HN 0.508 nan 8.190 nan 0.000 0.451 331 I N 1.386 121.869 120.570 -0.145 0.000 2.208 331 I HA -0.182 3.989 4.170 0.001 0.000 0.245 331 I C 2.373 178.381 176.117 -0.182 0.000 1.097 331 I CA 2.225 63.449 61.300 -0.126 0.000 1.363 331 I CB -0.918 36.989 38.000 -0.155 0.000 1.051 331 I HN 0.092 nan 8.210 nan 0.000 0.413 332 A N 1.250 123.972 122.820 -0.163 0.000 1.908 332 A HA -0.066 4.254 4.320 0.001 0.000 0.218 332 A C 2.462 180.080 177.584 0.058 0.000 1.181 332 A CA 1.966 53.981 52.037 -0.036 0.000 0.627 332 A CB -1.931 17.182 19.000 0.188 0.000 0.818 332 A HN 0.611 nan 8.150 nan 0.000 0.445 333 G N -0.645 108.159 108.800 0.006 0.000 2.440 333 G HA2 -0.138 3.822 3.960 0.001 0.000 0.218 333 G HA3 -0.138 3.822 3.960 0.001 0.000 0.218 333 G C 1.508 176.403 174.900 -0.009 0.000 1.154 333 G CA 1.325 46.433 45.100 0.014 0.000 0.767 333 G HN 0.349 nan 8.290 nan 0.000 0.552 334 V N 0.322 120.208 119.914 -0.046 0.000 2.307 334 V HA -0.105 4.015 4.120 0.001 0.000 0.245 334 V C 2.475 178.398 176.094 -0.285 0.000 1.045 334 V CA 1.573 63.743 62.300 -0.217 0.000 1.024 334 V CB -0.745 30.965 31.823 -0.187 0.000 0.651 334 V HN 0.423 nan 8.190 nan 0.000 0.449 335 F N 0.634 120.460 119.950 -0.208 0.000 2.154 335 F HA -0.287 4.241 4.527 0.000 0.000 0.301 335 F C 2.610 178.422 175.800 0.020 0.000 1.087 335 F CA 1.834 59.842 58.000 0.014 0.000 1.274 335 F CB -0.155 38.928 39.000 0.138 0.000 1.009 335 F HN 0.256 nan 8.300 nan 0.000 0.485 336 E N 0.625 120.945 120.200 0.199 0.000 2.058 336 E HA -0.198 4.152 4.350 0.001 0.000 0.194 336 E C 2.120 178.778 176.600 0.097 0.000 0.997 336 E CA 1.671 58.154 56.400 0.139 0.000 0.801 336 E CB -0.229 29.536 29.700 0.108 0.000 0.746 336 E HN 0.180 nan 8.360 nan 0.000 0.450 337 V N 0.591 120.512 119.914 0.013 0.000 2.332 337 V HA -0.247 3.873 4.120 0.001 0.000 0.248 337 V C 2.121 178.304 176.094 0.148 0.000 1.055 337 V CA 1.988 64.308 62.300 0.034 0.000 1.038 337 V CB -0.692 31.093 31.823 -0.063 0.000 0.651 337 V HN 0.359 nan 8.190 nan 0.000 0.450 338 F N 1.096 121.124 119.950 0.130 0.000 2.134 338 F HA -0.213 4.314 4.527 0.001 0.000 0.299 338 F C 2.711 178.575 175.800 0.108 0.000 1.097 338 F CA 1.250 59.310 58.000 0.100 0.000 1.264 338 F CB -0.414 38.586 39.000 0.001 0.000 1.001 338 F HN 0.297 nan 8.300 nan 0.000 0.479 339 S N 0.086 115.945 115.700 0.264 0.000 2.406 339 S HA -0.128 4.343 4.470 0.001 0.000 0.228 339 S C 1.616 176.311 174.600 0.159 0.000 1.020 339 S CA 0.504 58.807 58.200 0.171 0.000 0.965 339 S CB -0.415 62.848 63.200 0.104 0.000 0.798 339 S HN 0.218 nan 8.310 nan 0.000 0.488 340 R N 1.554 122.145 120.500 0.152 0.000 2.339 340 R HA 0.263 4.604 4.340 0.001 0.000 0.199 340 R C 1.131 177.501 176.300 0.117 0.000 1.018 340 R CA 0.275 56.447 56.100 0.120 0.000 1.036 340 R CB -0.529 29.836 30.300 0.109 0.000 0.899 340 R HN 0.735 nan 8.270 nan 0.000 0.473 341 M N 0.000 119.692 119.600 0.153 0.000 2.572 341 M HA 0.000 4.480 4.480 0.001 0.000 0.227 341 M CA 0.000 55.363 55.300 0.104 0.000 0.988 341 M CB 0.000 32.699 32.600 0.166 0.000 1.302 341 M HN 0.000 nan 8.290 nan 0.000 0.411