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_D DATA FIRST_RESID 62 DATA SEQUENCE INIPTLTLME EVLLMGLRDR EGYLSFWNDS ISYALRGCII IELALRGKIR DATA SEQUENCE ILDDSARKRF DLSERLIEVI DSSKTGEVLL DETLQLMKND EPLSISNWID DATA SEQUENCE LLSGETWNLL KINYQLKQVR ERLAKGLVDK GVLRTEMKNF FLFDMATHPI DATA SEQUENCE ADASCKEAIK RRVLSVLVSR NMELSYNEYF PETTSFKIIR TLALICGSYG DATA SEQUENCE ANVLENVLTT LEYEKRDKAI SRAEEIMAQF SQYPFDLEKE TELGVSVNLN DATA SEQUENCE KEVKEEIENN PGHDLQLEVI AGVFEVFSRM DML 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 62 I HA 0.000 nan 4.170 nan 0.000 0.288 62 I C 0.000 176.065 176.117 -0.086 0.000 1.063 62 I CA 0.000 61.240 61.300 -0.100 0.000 1.566 62 I CB 0.000 37.950 38.000 -0.084 0.000 1.214 63 N N -1.383 117.279 118.700 -0.063 0.000 6.983 63 N HA 0.009 4.749 4.740 0.001 0.000 0.425 63 N C -1.153 174.334 175.510 -0.038 0.000 0.942 63 N CA 0.948 53.972 53.050 -0.043 0.000 1.253 63 N CB -0.894 37.569 38.487 -0.041 0.000 0.831 63 N HN 1.540 nan 8.380 nan 0.000 0.241 64 I N 1.288 121.850 120.570 -0.013 0.000 2.530 64 I HA 0.495 4.665 4.170 0.001 0.000 0.297 64 I C -1.707 174.427 176.117 0.028 0.000 1.011 64 I CA -1.504 59.803 61.300 0.012 0.000 1.107 64 I CB 1.584 39.604 38.000 0.033 0.000 1.285 64 I HN 0.392 nan 8.210 nan 0.000 0.436 65 P HA 0.086 nan 4.420 nan 0.000 0.270 65 P C 0.449 177.841 177.300 0.154 0.000 1.223 65 P CA -0.138 63.042 63.100 0.132 0.000 0.785 65 P CB 0.534 32.414 31.700 0.300 0.000 0.923 66 T N 0.243 114.911 114.554 0.189 0.000 2.684 66 T HA -0.051 4.299 4.350 0.001 0.000 0.267 66 T C 1.052 175.861 174.700 0.183 0.000 1.036 66 T CA 1.048 63.260 62.100 0.186 0.000 1.148 66 T CB -0.371 68.652 68.868 0.258 0.000 0.863 66 T HN 0.259 nan 8.240 nan 0.000 0.436 67 L N 2.175 123.523 121.223 0.208 0.000 2.375 67 L HA 0.308 4.649 4.340 0.001 0.000 0.271 67 L C 0.908 177.843 176.870 0.109 0.000 1.107 67 L CA -0.838 54.076 54.840 0.124 0.000 0.806 67 L CB 1.014 43.110 42.059 0.062 0.000 1.146 67 L HN 0.258 nan 8.230 nan 0.000 0.447 68 T N -0.757 113.840 114.554 0.072 0.000 2.849 68 T HA 0.297 4.647 4.350 0.001 0.000 0.284 68 T C 1.183 175.916 174.700 0.054 0.000 1.004 68 T CA -0.775 61.364 62.100 0.065 0.000 1.021 68 T CB 1.237 70.133 68.868 0.046 0.000 1.013 68 T HN 0.424 nan 8.240 nan 0.000 0.527 69 L N 0.167 121.427 121.223 0.061 0.000 2.141 69 L HA -0.057 4.283 4.340 0.001 0.000 0.209 69 L C 2.634 179.525 176.870 0.036 0.000 1.094 69 L CA 1.063 55.934 54.840 0.052 0.000 0.763 69 L CB -0.626 41.482 42.059 0.082 0.000 0.908 69 L HN 0.654 nan 8.230 nan 0.000 0.437 70 M N -0.638 118.987 119.600 0.042 0.000 2.065 70 M HA -0.246 4.234 4.480 0.001 0.000 0.259 70 M C 2.074 178.389 176.300 0.025 0.000 1.069 70 M CA 1.839 57.162 55.300 0.038 0.000 1.110 70 M CB -0.635 31.991 32.600 0.044 0.000 1.328 70 M HN 0.078 nan 8.290 nan 0.000 0.405 71 E N -0.120 120.091 120.200 0.018 0.000 2.160 71 E HA -0.208 4.142 4.350 0.001 0.000 0.195 71 E C 2.049 178.639 176.600 -0.017 0.000 0.991 71 E CA 1.244 57.645 56.400 0.002 0.000 0.810 71 E CB -0.168 29.532 29.700 -0.000 0.000 0.742 71 E HN 0.591 nan 8.360 nan 0.000 0.466 72 E N 0.130 120.318 120.200 -0.020 0.000 2.076 72 E HA -0.111 4.239 4.350 0.001 0.000 0.190 72 E C 2.256 178.828 176.600 -0.046 0.000 0.979 72 E CA 0.618 56.990 56.400 -0.048 0.000 0.807 72 E CB 0.113 29.777 29.700 -0.059 0.000 0.761 72 E HN 0.060 nan 8.360 nan 0.000 0.454 73 V N 1.707 121.601 119.914 -0.034 0.000 2.287 73 V HA -0.273 3.847 4.120 0.001 0.000 0.248 73 V C 2.392 178.469 176.094 -0.029 0.000 1.053 73 V CA 1.586 63.857 62.300 -0.048 0.000 1.027 73 V CB -0.357 31.433 31.823 -0.056 0.000 0.646 73 V HN 0.217 nan 8.190 nan 0.000 0.447 74 L N -0.930 120.295 121.223 0.004 0.000 2.017 74 L HA -0.159 4.181 4.340 0.001 0.000 0.208 74 L C 2.183 179.064 176.870 0.019 0.000 1.073 74 L CA 1.772 56.635 54.840 0.038 0.000 0.745 74 L CB -0.481 41.613 42.059 0.058 0.000 0.894 74 L HN 0.188 nan 8.230 nan 0.000 0.432 75 L N -0.820 120.398 121.223 -0.009 0.000 2.187 75 L HA -0.229 4.111 4.340 0.001 0.000 0.213 75 L C 2.344 179.200 176.870 -0.024 0.000 1.100 75 L CA 1.662 56.489 54.840 -0.023 0.000 0.765 75 L CB -0.778 41.248 42.059 -0.054 0.000 0.904 75 L HN 0.344 nan 8.230 nan 0.000 0.437 76 M N -1.779 117.802 119.600 -0.032 0.000 2.319 76 M HA -0.009 4.471 4.480 0.001 0.000 0.265 76 M C 1.943 178.233 176.300 -0.018 0.000 1.068 76 M CA 1.321 56.599 55.300 -0.036 0.000 1.118 76 M CB -1.203 31.365 32.600 -0.053 0.000 1.395 76 M HN 0.351 nan 8.290 nan 0.000 0.435 77 G N -0.117 108.681 108.800 -0.003 0.000 2.985 77 G HA2 0.202 4.162 3.960 0.001 0.000 0.209 77 G HA3 0.202 4.162 3.960 0.001 0.000 0.209 77 G C 0.292 175.222 174.900 0.049 0.000 1.165 77 G CA -0.182 44.930 45.100 0.020 0.000 0.776 77 G HN 0.260 nan 8.290 nan 0.000 0.541 78 L N 1.915 123.159 121.223 0.035 0.000 2.264 78 L HA 0.506 4.846 4.340 0.001 0.000 0.289 78 L C 0.514 177.398 176.870 0.024 0.000 1.044 78 L CA -0.914 53.950 54.840 0.040 0.000 0.807 78 L CB 0.862 42.940 42.059 0.032 0.000 1.192 78 L HN 0.121 nan 8.230 nan 0.000 0.425 79 R N 2.908 123.421 120.500 0.022 0.000 2.679 79 R HA 0.159 4.499 4.340 0.001 0.000 0.269 79 R C 0.116 176.418 176.300 0.002 0.000 1.076 79 R CA -0.684 55.419 56.100 0.005 0.000 1.160 79 R CB 0.341 30.635 30.300 -0.011 0.000 1.054 79 R HN 0.568 nan 8.270 nan 0.000 0.507 80 D N 0.499 120.898 120.400 -0.001 0.000 2.103 80 D HA -0.072 4.569 4.640 0.001 0.000 0.199 80 D C 0.988 177.292 176.300 0.006 0.000 0.978 80 D CA 1.592 55.594 54.000 0.003 0.000 0.829 80 D CB -0.019 40.782 40.800 0.002 0.000 0.981 80 D HN 0.566 nan 8.370 nan 0.000 0.464 81 R N 0.253 120.749 120.500 -0.006 0.000 2.604 81 R HA 0.630 4.970 4.340 0.001 0.000 0.287 81 R C 0.306 176.575 176.300 -0.051 0.000 0.970 81 R CA 0.151 56.245 56.100 -0.009 0.000 0.946 81 R CB -0.946 29.351 30.300 -0.005 0.000 1.127 81 R HN 0.255 nan 8.270 nan 0.000 0.473 82 E N -0.289 119.874 120.200 -0.061 0.000 2.291 82 E HA -0.112 4.239 4.350 0.001 0.000 0.181 82 E C 1.164 177.549 176.600 -0.358 0.000 1.480 82 E CA 1.621 57.860 56.400 -0.269 0.000 0.674 82 E CB -2.155 27.352 29.700 -0.321 0.000 1.108 82 E HN 2.024 nan 8.360 nan 0.000 0.357 83 G N -0.456 108.267 108.800 -0.128 0.000 2.464 83 G HA2 0.070 4.031 3.960 0.001 0.000 0.217 83 G HA3 0.070 4.031 3.960 0.001 0.000 0.217 83 G C 1.439 176.341 174.900 0.003 0.000 1.138 83 G CA 1.292 46.380 45.100 -0.020 0.000 0.793 83 G HN 1.407 nan 8.290 nan 0.000 0.539 84 Y N -0.043 120.315 120.300 0.096 0.000 2.483 84 Y HA 0.219 4.769 4.550 0.001 0.000 0.291 84 Y C 1.954 177.910 175.900 0.093 0.000 1.143 84 Y CA 0.232 58.387 58.100 0.091 0.000 1.289 84 Y CB -0.379 38.139 38.460 0.097 0.000 0.983 84 Y HN 0.094 nan 8.280 nan 0.000 0.556 85 L N -0.001 121.050 121.223 -0.287 0.000 2.558 85 L HA 0.102 4.442 4.340 0.001 0.000 0.225 85 L C 0.882 177.757 176.870 0.008 0.000 1.128 85 L CA -0.223 54.537 54.840 -0.134 0.000 0.868 85 L CB -0.336 41.559 42.059 -0.274 0.000 1.006 85 L HN 0.065 nan 8.230 nan 0.000 0.454 86 S N 0.095 115.819 115.700 0.041 0.000 2.563 86 S HA -0.047 4.423 4.470 0.001 0.000 0.269 86 S C -0.161 174.592 174.600 0.256 0.000 1.364 86 S CA -0.335 57.939 58.200 0.124 0.000 1.010 86 S CB 0.279 63.550 63.200 0.118 0.000 0.877 86 S HN 0.154 nan 8.310 nan 0.000 0.549 87 F N 3.338 123.330 119.950 0.070 0.000 2.462 87 F HA 0.207 4.734 4.527 0.001 0.000 0.360 87 F C 0.202 176.094 175.800 0.152 0.000 1.134 87 F CA -0.635 57.414 58.000 0.082 0.000 1.148 87 F CB 0.215 39.226 39.000 0.019 0.000 1.147 87 F HN 0.533 nan 8.300 nan 0.000 0.550 88 W N 8.981 130.312 121.300 0.051 0.000 2.512 88 W HA 0.395 5.055 4.660 0.000 0.000 0.335 88 W C -1.627 174.725 176.519 -0.279 0.000 1.088 88 W CA -0.615 56.637 57.345 -0.156 0.000 1.236 88 W CB 1.744 31.193 29.460 -0.017 0.000 1.307 88 W HN 0.755 nan 8.180 nan 0.000 0.567 89 N N 1.315 119.242 118.700 -1.288 0.000 3.348 89 N HA 0.071 4.812 4.740 0.001 0.000 0.233 89 N C -0.276 174.727 175.510 -0.845 0.000 1.440 89 N CA -0.516 52.017 53.050 -0.863 0.000 0.887 89 N CB 0.653 38.682 38.487 -0.763 0.000 1.410 89 N HN 0.116 nan 8.380 nan 0.000 0.502 90 D N 0.091 120.234 120.400 -0.429 0.000 2.133 90 D HA -0.174 4.467 4.640 0.001 0.000 0.192 90 D C 1.248 177.393 176.300 -0.259 0.000 1.001 90 D CA 2.192 56.035 54.000 -0.261 0.000 0.844 90 D CB -0.349 40.359 40.800 -0.153 0.000 0.944 90 D HN 0.521 nan 8.370 nan 0.000 0.447 91 S N 0.141 115.662 115.700 -0.298 0.000 2.365 91 S HA -0.171 4.300 4.470 0.001 0.000 0.221 91 S C 2.235 176.681 174.600 -0.256 0.000 1.037 91 S CA 1.084 59.145 58.200 -0.232 0.000 1.060 91 S CB -0.451 62.596 63.200 -0.255 0.000 0.974 91 S HN 0.308 nan 8.310 nan 0.000 0.427 92 I N 1.622 121.918 120.570 -0.456 0.000 2.151 92 I HA -0.220 3.950 4.170 0.001 0.000 0.243 92 I C 2.727 178.621 176.117 -0.370 0.000 1.080 92 I CA 1.394 62.427 61.300 -0.444 0.000 1.339 92 I CB -0.752 36.905 38.000 -0.572 0.000 1.039 92 I HN 0.330 nan 8.210 nan 0.000 0.409 93 S N 0.531 115.899 115.700 -0.553 0.000 2.359 93 S HA -0.305 4.165 4.470 0.001 0.000 0.223 93 S C 2.230 176.860 174.600 0.049 0.000 1.039 93 S CA 1.704 59.797 58.200 -0.179 0.000 1.042 93 S CB -0.587 62.542 63.200 -0.118 0.000 0.915 93 S HN 0.519 nan 8.310 nan 0.000 0.439 94 Y N 1.909 122.167 120.300 -0.071 0.000 2.163 94 Y HA 0.080 4.630 4.550 0.001 0.000 0.288 94 Y C 2.597 178.549 175.900 0.087 0.000 1.136 94 Y CA 1.257 59.372 58.100 0.025 0.000 1.147 94 Y CB -1.025 37.444 38.460 0.014 0.000 0.987 94 Y HN 0.346 nan 8.280 nan 0.000 0.509 95 A N 0.407 123.325 122.820 0.164 0.000 1.958 95 A HA -0.240 4.081 4.320 0.001 0.000 0.221 95 A C 2.252 179.889 177.584 0.089 0.000 1.178 95 A CA 2.128 54.220 52.037 0.092 0.000 0.642 95 A CB -1.287 17.620 19.000 -0.156 0.000 0.816 95 A HN 0.580 nan 8.150 nan 0.000 0.453 96 L N -1.694 119.555 121.223 0.043 0.000 2.131 96 L HA -0.198 4.142 4.340 0.001 0.000 0.210 96 L C 2.811 179.719 176.870 0.063 0.000 1.092 96 L CA 1.387 56.265 54.840 0.063 0.000 0.759 96 L CB -0.428 41.684 42.059 0.088 0.000 0.903 96 L HN 0.236 nan 8.230 nan 0.000 0.435 97 R N 0.412 120.925 120.500 0.022 0.000 2.075 97 R HA -0.071 4.269 4.340 0.001 0.000 0.232 97 R C 2.360 178.662 176.300 0.002 0.000 1.126 97 R CA 1.277 57.367 56.100 -0.016 0.000 0.963 97 R CB -1.416 28.823 30.300 -0.101 0.000 0.858 97 R HN 0.357 nan 8.270 nan 0.000 0.435 98 G N 0.074 108.907 108.800 0.055 0.000 2.491 98 G HA2 -0.324 3.637 3.960 0.001 0.000 0.218 98 G HA3 -0.324 3.637 3.960 0.001 0.000 0.218 98 G C 1.542 176.553 174.900 0.185 0.000 1.180 98 G CA 1.298 46.481 45.100 0.138 0.000 0.774 98 G HN 0.405 nan 8.290 nan 0.000 0.562 99 C N 0.232 119.701 119.300 0.282 0.000 2.403 99 C HA -0.048 4.413 4.460 0.001 0.000 0.277 99 C C 2.828 177.870 174.990 0.088 0.000 1.248 99 C CA 0.617 59.752 59.018 0.195 0.000 1.762 99 C CB -1.129 26.694 27.740 0.139 0.000 2.014 99 C HN 0.488 nan 8.230 nan 0.000 0.486 100 I N 1.423 122.024 120.570 0.051 0.000 2.163 100 I HA -0.240 3.930 4.170 0.001 0.000 0.243 100 I C 2.317 178.417 176.117 -0.028 0.000 1.085 100 I CA 2.201 63.503 61.300 0.005 0.000 1.347 100 I CB -0.288 37.706 38.000 -0.011 0.000 1.044 100 I HN 0.453 nan 8.210 nan 0.000 0.408 101 I N -1.468 119.080 120.570 -0.036 0.000 2.500 101 I HA -0.121 4.049 4.170 0.001 0.000 0.252 101 I C 2.280 178.355 176.117 -0.070 0.000 1.142 101 I CA 1.361 62.612 61.300 -0.081 0.000 1.451 101 I CB -0.442 37.500 38.000 -0.097 0.000 1.093 101 I HN 0.034 nan 8.210 nan 0.000 0.430 102 I N 1.212 121.761 120.570 -0.035 0.000 2.208 102 I HA -0.270 3.900 4.170 0.001 0.000 0.245 102 I C 2.622 178.719 176.117 -0.033 0.000 1.097 102 I CA 1.773 63.049 61.300 -0.041 0.000 1.363 102 I CB -0.404 37.614 38.000 0.031 0.000 1.051 102 I HN 0.355 nan 8.210 nan 0.000 0.413 103 E N 1.314 121.512 120.200 -0.003 0.000 2.085 103 E HA -0.205 4.145 4.350 0.001 0.000 0.194 103 E C 2.112 178.696 176.600 -0.027 0.000 0.994 103 E CA 1.474 57.875 56.400 0.001 0.000 0.801 103 E CB -0.259 29.449 29.700 0.014 0.000 0.743 103 E HN 0.441 nan 8.360 nan 0.000 0.453 104 L N -0.522 120.668 121.223 -0.054 0.000 2.109 104 L HA -0.029 4.311 4.340 0.001 0.000 0.207 104 L C 2.465 179.294 176.870 -0.068 0.000 1.086 104 L CA 0.799 55.598 54.840 -0.069 0.000 0.760 104 L CB -0.610 41.384 42.059 -0.109 0.000 0.910 104 L HN 0.159 nan 8.230 nan 0.000 0.437 105 A N 0.988 123.758 122.820 -0.083 0.000 1.859 105 A HA -0.211 4.109 4.320 0.001 0.000 0.217 105 A C 2.201 179.734 177.584 -0.085 0.000 1.198 105 A CA 1.833 53.812 52.037 -0.096 0.000 0.629 105 A CB -0.976 17.943 19.000 -0.135 0.000 0.830 105 A HN 0.378 nan 8.150 nan 0.000 0.446 106 L N -1.408 119.763 121.223 -0.087 0.000 2.265 106 L HA -0.083 4.258 4.340 0.001 0.000 0.215 106 L C 2.355 179.224 176.870 -0.000 0.000 1.117 106 L CA 0.974 55.780 54.840 -0.058 0.000 0.782 106 L CB -0.352 41.694 42.059 -0.022 0.000 0.914 106 L HN 0.277 nan 8.230 nan 0.000 0.441 107 R N 0.303 120.798 120.500 -0.007 0.000 2.335 107 R HA 0.134 4.474 4.340 0.001 0.000 0.223 107 R C 1.123 177.428 176.300 0.009 0.000 0.940 107 R CA 0.468 56.571 56.100 0.005 0.000 1.086 107 R CB 0.071 30.368 30.300 -0.004 0.000 1.073 107 R HN 0.364 nan 8.270 nan 0.000 0.504 108 G N 1.659 110.468 108.800 0.015 0.000 2.249 108 G HA2 -0.304 3.656 3.960 0.001 0.000 0.273 108 G HA3 -0.304 3.656 3.960 0.001 0.000 0.273 108 G C 0.739 175.645 174.900 0.010 0.000 1.036 108 G CA 0.456 45.579 45.100 0.039 0.000 0.824 108 G HN 0.280 nan 8.290 nan 0.000 0.504 109 K N -0.813 119.576 120.400 -0.018 0.000 2.354 109 K HA 0.328 4.649 4.320 0.001 0.000 0.194 109 K C 1.371 177.939 176.600 -0.054 0.000 1.045 109 K CA 1.104 57.368 56.287 -0.037 0.000 1.026 109 K CB 0.631 33.099 32.500 -0.052 0.000 0.866 109 K HN 0.857 nan 8.250 nan 0.000 0.530 110 I N -1.525 119.011 120.570 -0.057 0.000 3.095 110 I HA 0.554 4.725 4.170 0.001 0.000 0.310 110 I C -1.376 174.710 176.117 -0.052 0.000 1.196 110 I CA -1.442 59.818 61.300 -0.066 0.000 0.985 110 I CB 2.359 40.294 38.000 -0.108 0.000 1.250 110 I HN -0.130 nan 8.210 nan 0.000 0.446 111 R N 2.880 123.352 120.500 -0.047 0.000 2.752 111 R HA 0.628 4.968 4.340 0.001 0.000 0.271 111 R C -0.891 175.382 176.300 -0.045 0.000 1.026 111 R CA -0.991 55.078 56.100 -0.052 0.000 0.901 111 R CB 0.857 31.137 30.300 -0.033 0.000 1.243 111 R HN 0.764 nan 8.270 nan 0.000 0.463 112 I N 0.340 120.876 120.570 -0.058 0.000 2.720 112 I HA 0.284 4.454 4.170 0.001 0.000 0.287 112 I C -0.280 175.828 176.117 -0.014 0.000 1.090 112 I CA -0.561 60.719 61.300 -0.033 0.000 1.384 112 I CB 0.611 38.585 38.000 -0.044 0.000 1.420 112 I HN 0.742 nan 8.210 nan 0.000 0.575 113 L N 4.850 126.075 121.223 0.003 0.000 2.418 113 L HA 0.158 4.498 4.340 0.001 0.000 0.274 113 L C 0.550 177.426 176.870 0.009 0.000 1.135 113 L CA 0.480 55.325 54.840 0.008 0.000 0.870 113 L CB -0.320 41.748 42.059 0.014 0.000 1.154 113 L HN 0.650 nan 8.230 nan 0.000 0.462 114 D N 2.986 123.391 120.400 0.008 0.000 2.977 114 D HA -0.027 4.614 4.640 0.001 0.000 0.241 114 D C -0.618 175.694 176.300 0.019 0.000 1.206 114 D CA 0.036 54.043 54.000 0.012 0.000 0.902 114 D CB -0.431 40.373 40.800 0.007 0.000 1.131 114 D HN 0.487 nan 8.370 nan 0.000 0.447 115 D N -0.551 119.864 120.400 0.026 0.000 2.317 115 D HA 0.013 4.653 4.640 0.001 0.000 0.234 115 D C 1.241 177.571 176.300 0.050 0.000 1.112 115 D CA -0.220 53.800 54.000 0.034 0.000 0.840 115 D CB 1.468 42.288 40.800 0.032 0.000 1.078 115 D HN 0.012 nan 8.370 nan 0.000 0.486 116 S N 3.526 119.253 115.700 0.045 0.000 2.402 116 S HA -0.259 4.211 4.470 0.001 0.000 0.233 116 S C 1.990 176.632 174.600 0.071 0.000 1.030 116 S CA 1.593 59.822 58.200 0.048 0.000 1.003 116 S CB -0.255 62.964 63.200 0.033 0.000 0.813 116 S HN 0.561 nan 8.310 nan 0.000 0.477 117 A N 2.730 125.605 122.820 0.091 0.000 2.032 117 A HA -0.208 4.112 4.320 0.001 0.000 0.221 117 A C 2.159 179.901 177.584 0.263 0.000 1.165 117 A CA 1.870 53.998 52.037 0.153 0.000 0.645 117 A CB -0.962 18.141 19.000 0.171 0.000 0.807 117 A HN 0.916 nan 8.150 nan 0.000 0.453 118 R N -0.492 120.143 120.500 0.224 0.000 2.127 118 R HA -0.126 4.214 4.340 0.001 0.000 0.238 118 R C 1.712 178.179 176.300 0.278 0.000 1.134 118 R CA 1.775 58.052 56.100 0.294 0.000 0.975 118 R CB -0.448 29.938 30.300 0.143 0.000 0.865 118 R HN 0.266 nan 8.270 nan 0.000 0.447 119 K N 0.678 121.159 120.400 0.135 0.000 2.360 119 K HA -0.038 4.283 4.320 0.001 0.000 0.201 119 K C 1.783 178.372 176.600 -0.019 0.000 1.046 119 K CA 1.102 57.425 56.287 0.061 0.000 0.940 119 K CB 0.004 32.522 32.500 0.030 0.000 0.748 119 K HN 0.221 nan 8.250 nan 0.000 0.465 120 R N -0.855 119.571 120.500 -0.123 0.000 2.313 120 R HA 0.096 4.437 4.340 0.001 0.000 0.199 120 R C -0.523 175.399 176.300 -0.630 0.000 0.958 120 R CA 0.193 56.023 56.100 -0.448 0.000 1.047 120 R CB 0.269 30.173 30.300 -0.661 0.000 0.955 120 R HN 0.005 nan 8.270 nan 0.000 0.481 121 F N -0.053 119.907 119.950 0.017 0.000 2.546 121 F HA 0.243 4.770 4.527 0.001 0.000 0.320 121 F C 0.307 176.122 175.800 0.025 0.000 1.076 121 F CA -1.529 56.483 58.000 0.019 0.000 0.928 121 F CB 0.863 39.872 39.000 0.016 0.000 1.189 121 F HN -0.233 nan 8.300 nan 0.000 0.465 122 D N 1.754 122.280 120.400 0.209 0.000 2.601 122 D HA -0.048 4.592 4.640 0.001 0.000 0.229 122 D C 1.407 177.787 176.300 0.134 0.000 1.140 122 D CA 0.605 54.689 54.000 0.139 0.000 0.862 122 D CB 0.817 41.688 40.800 0.119 0.000 1.192 122 D HN 0.530 nan 8.370 nan 0.000 0.480 123 L N 1.826 123.114 121.223 0.108 0.000 2.043 123 L HA -0.274 4.066 4.340 0.001 0.000 0.212 123 L C 2.509 179.420 176.870 0.067 0.000 1.075 123 L CA 1.714 56.607 54.840 0.088 0.000 0.752 123 L CB -0.440 41.672 42.059 0.089 0.000 0.891 123 L HN 0.442 nan 8.230 nan 0.000 0.432 124 S N -1.232 114.509 115.700 0.069 0.000 2.474 124 S HA -0.162 4.308 4.470 0.001 0.000 0.235 124 S C 1.420 176.050 174.600 0.050 0.000 0.997 124 S CA 0.909 59.142 58.200 0.055 0.000 0.949 124 S CB -0.312 62.927 63.200 0.065 0.000 0.766 124 S HN 0.509 nan 8.310 nan 0.000 0.517 125 E N 0.580 120.815 120.200 0.059 0.000 2.463 125 E HA 0.173 4.523 4.350 0.001 0.000 0.193 125 E C 0.058 176.650 176.600 -0.013 0.000 1.041 125 E CA -0.236 56.180 56.400 0.027 0.000 0.879 125 E CB 0.341 30.075 29.700 0.057 0.000 0.997 125 E HN 0.507 nan 8.360 nan 0.000 0.478 126 R N 1.024 121.535 120.500 0.017 0.000 2.404 126 R HA 0.344 4.685 4.340 0.001 0.000 0.291 126 R C -0.108 176.191 176.300 -0.002 0.000 1.025 126 R CA -0.487 55.614 56.100 0.003 0.000 0.991 126 R CB 1.251 31.575 30.300 0.040 0.000 1.053 126 R HN -0.004 nan 8.270 nan 0.000 0.479 127 L N 4.226 125.437 121.223 -0.021 0.000 2.439 127 L HA 0.362 4.702 4.340 0.001 0.000 0.269 127 L C 0.471 177.365 176.870 0.040 0.000 1.179 127 L CA -0.165 54.681 54.840 0.009 0.000 0.828 127 L CB 0.262 42.312 42.059 -0.016 0.000 1.106 127 L HN 0.571 nan 8.230 nan 0.000 0.467 128 I N -0.545 120.080 120.570 0.092 0.000 2.828 128 I HA 0.684 4.855 4.170 0.001 0.000 0.302 128 I C -0.920 175.254 176.117 0.095 0.000 1.101 128 I CA -0.734 60.609 61.300 0.072 0.000 1.031 128 I CB 2.300 40.338 38.000 0.064 0.000 1.231 128 I HN 0.700 nan 8.210 nan 0.000 0.427 129 E N 3.050 123.276 120.200 0.042 0.000 2.343 129 E HA 0.615 4.965 4.350 0.001 0.000 0.270 129 E C -1.476 175.124 176.600 -0.000 0.000 0.895 129 E CA -1.142 55.282 56.400 0.040 0.000 0.767 129 E CB 2.347 32.065 29.700 0.030 0.000 1.248 129 E HN 0.434 nan 8.360 nan 0.000 0.440 130 V N 3.473 123.385 119.914 -0.003 0.000 2.521 130 V HA 0.010 4.131 4.120 0.001 0.000 0.286 130 V C 0.913 176.996 176.094 -0.018 0.000 1.034 130 V CA 0.359 62.641 62.300 -0.030 0.000 1.045 130 V CB 0.351 32.157 31.823 -0.030 0.000 0.974 130 V HN 0.760 nan 8.190 nan 0.000 0.480 131 I N 2.631 123.187 120.570 -0.024 0.000 2.681 131 I HA 0.160 4.331 4.170 0.001 0.000 0.247 131 I C 0.670 176.780 176.117 -0.012 0.000 1.091 131 I CA 0.787 62.079 61.300 -0.012 0.000 1.442 131 I CB 0.463 38.459 38.000 -0.008 0.000 1.219 131 I HN 0.856 nan 8.210 nan 0.000 0.451 132 D N -0.914 119.476 120.400 -0.017 0.000 2.756 132 D HA 0.220 4.861 4.640 0.001 0.000 0.226 132 D C -0.484 175.801 176.300 -0.026 0.000 1.186 132 D CA -0.491 53.499 54.000 -0.016 0.000 0.845 132 D CB 1.798 42.593 40.800 -0.008 0.000 1.610 132 D HN 0.015 nan 8.370 nan 0.000 0.465 133 S N 0.732 116.416 115.700 -0.026 0.000 2.835 133 S HA 0.322 4.792 4.470 0.001 0.000 0.248 133 S C -0.440 174.142 174.600 -0.030 0.000 1.070 133 S CA -0.617 57.561 58.200 -0.036 0.000 1.090 133 S CB -0.587 62.590 63.200 -0.038 0.000 0.978 133 S HN 0.501 nan 8.310 nan 0.000 0.510 134 S N 0.988 116.674 115.700 -0.024 0.000 2.562 134 S HA 0.701 5.171 4.470 0.001 0.000 0.275 134 S C 0.462 175.049 174.600 -0.023 0.000 1.281 134 S CA -0.526 57.662 58.200 -0.020 0.000 1.045 134 S CB 0.593 63.785 63.200 -0.014 0.000 0.962 134 S HN 0.915 nan 8.310 nan 0.000 0.503 135 K N 1.027 121.414 120.400 -0.022 0.000 2.578 135 K HA 0.130 4.451 4.320 0.001 0.000 0.279 135 K C 1.016 177.606 176.600 -0.017 0.000 0.983 135 K CA 0.946 57.220 56.287 -0.021 0.000 1.078 135 K CB -1.201 31.288 32.500 -0.018 0.000 0.852 135 K HN 0.831 nan 8.250 nan 0.000 0.490 136 T N -0.277 114.266 114.554 -0.018 0.000 3.022 136 T HA 0.372 4.722 4.350 0.001 0.000 0.250 136 T C 1.721 176.417 174.700 -0.006 0.000 1.060 136 T CA 0.780 62.874 62.100 -0.011 0.000 1.013 136 T CB 0.365 69.225 68.868 -0.012 0.000 0.982 136 T HN 1.887 nan 8.240 nan 0.000 0.508 137 G N 1.816 110.611 108.800 -0.008 0.000 2.217 137 G HA2 -0.210 3.751 3.960 0.001 0.000 0.246 137 G HA3 -0.210 3.751 3.960 0.001 0.000 0.246 137 G C -0.087 174.811 174.900 -0.002 0.000 0.990 137 G CA -0.362 44.736 45.100 -0.004 0.000 0.627 137 G HN 0.461 nan 8.290 nan 0.000 0.522 138 E N 1.308 121.505 120.200 -0.004 0.000 2.001 138 E HA 0.478 4.829 4.350 0.001 0.000 0.279 138 E C 1.724 178.316 176.600 -0.012 0.000 1.045 138 E CA -0.176 56.222 56.400 -0.003 0.000 0.833 138 E CB 1.288 30.989 29.700 0.000 0.000 1.077 138 E HN 0.140 nan 8.360 nan 0.000 0.397 139 V N 3.725 123.632 119.914 -0.012 0.000 2.317 139 V HA -0.320 3.801 4.120 0.001 0.000 0.251 139 V C 2.203 178.284 176.094 -0.022 0.000 1.065 139 V CA 1.641 63.931 62.300 -0.017 0.000 1.049 139 V CB -0.478 31.336 31.823 -0.015 0.000 0.651 139 V HN 0.643 nan 8.190 nan 0.000 0.450 140 L N -1.109 120.104 121.223 -0.016 0.000 2.056 140 L HA -0.137 4.204 4.340 0.001 0.000 0.207 140 L C 2.386 179.238 176.870 -0.030 0.000 1.078 140 L CA 1.397 56.227 54.840 -0.017 0.000 0.749 140 L CB -0.399 41.658 42.059 -0.003 0.000 0.901 140 L HN 0.326 nan 8.230 nan 0.000 0.433 141 L N -0.633 120.571 121.223 -0.031 0.000 2.027 141 L HA -0.210 4.130 4.340 0.001 0.000 0.206 141 L C 2.238 179.071 176.870 -0.063 0.000 1.074 141 L CA 1.095 55.906 54.840 -0.049 0.000 0.745 141 L CB -0.756 41.281 42.059 -0.037 0.000 0.898 141 L HN 0.248 nan 8.230 nan 0.000 0.433 142 D N 0.420 120.791 120.400 -0.048 0.000 2.103 142 D HA -0.220 4.420 4.640 0.001 0.000 0.190 142 D C 2.060 178.321 176.300 -0.066 0.000 0.997 142 D CA 1.341 55.310 54.000 -0.052 0.000 0.833 142 D CB -0.259 40.519 40.800 -0.037 0.000 0.961 142 D HN 0.317 nan 8.370 nan 0.000 0.447 143 E N -0.444 119.720 120.200 -0.059 0.000 2.114 143 E HA -0.223 4.127 4.350 0.001 0.000 0.199 143 E C 2.070 178.612 176.600 -0.097 0.000 1.008 143 E CA 1.711 58.070 56.400 -0.068 0.000 0.810 143 E CB -0.167 29.503 29.700 -0.051 0.000 0.739 143 E HN 0.305 nan 8.360 nan 0.000 0.456 144 T N 0.098 114.588 114.554 -0.107 0.000 2.942 144 T HA -0.093 4.257 4.350 0.001 0.000 0.265 144 T C 1.808 176.364 174.700 -0.239 0.000 1.062 144 T CA 0.465 62.469 62.100 -0.159 0.000 1.139 144 T CB -0.040 68.740 68.868 -0.147 0.000 0.883 144 T HN 0.023 nan 8.240 nan 0.000 0.468 145 L N 0.832 121.941 121.223 -0.190 0.000 2.275 145 L HA 0.140 4.481 4.340 0.001 0.000 0.215 145 L C 2.597 179.382 176.870 -0.142 0.000 1.119 145 L CA 1.467 56.196 54.840 -0.185 0.000 0.790 145 L CB -0.652 41.330 42.059 -0.129 0.000 0.919 145 L HN 0.281 nan 8.230 nan 0.000 0.443 146 Q N -1.234 118.494 119.800 -0.120 0.000 2.096 146 Q HA -0.094 4.247 4.340 0.001 0.000 0.197 146 Q C 2.081 178.025 176.000 -0.094 0.000 0.964 146 Q CA 1.001 56.750 55.803 -0.091 0.000 0.838 146 Q CB -0.021 28.669 28.738 -0.080 0.000 0.906 146 Q HN 0.351 nan 8.270 nan 0.000 0.444 147 L N 0.660 121.800 121.223 -0.138 0.000 1.943 147 L HA -0.224 4.116 4.340 0.001 0.000 0.215 147 L C 2.506 179.407 176.870 0.052 0.000 1.074 147 L CA 1.795 56.553 54.840 -0.137 0.000 0.759 147 L CB -1.396 40.529 42.059 -0.224 0.000 0.888 147 L HN 0.284 nan 8.230 nan 0.000 0.433 148 M N -0.620 118.927 119.600 -0.088 0.000 2.113 148 M HA -0.354 4.127 4.480 0.001 0.000 0.255 148 M C 2.465 178.786 176.300 0.035 0.000 1.073 148 M CA 2.974 58.227 55.300 -0.078 0.000 1.091 148 M CB -0.908 31.415 32.600 -0.462 0.000 1.309 148 M HN 0.372 nan 8.290 nan 0.000 0.407 149 K N 1.281 121.660 120.400 -0.034 0.000 2.097 149 K HA -0.220 4.101 4.320 0.001 0.000 0.214 149 K C 0.792 177.411 176.600 0.033 0.000 1.052 149 K CA 2.334 58.615 56.287 -0.010 0.000 0.932 149 K CB -1.889 30.595 32.500 -0.027 0.000 0.716 149 K HN 0.842 nan 8.250 nan 0.000 0.455 150 N N 0.301 119.033 118.700 0.053 0.000 2.918 150 N HA 0.392 5.133 4.740 0.001 0.000 0.270 150 N C -1.382 174.198 175.510 0.117 0.000 1.536 150 N CA -0.535 52.556 53.050 0.068 0.000 0.877 150 N CB 1.123 39.633 38.487 0.038 0.000 1.190 150 N HN 0.412 nan 8.380 nan 0.000 0.492 151 D N -0.509 119.983 120.400 0.153 0.000 2.663 151 D HA 0.295 4.936 4.640 0.001 0.000 0.233 151 D C -0.694 175.690 176.300 0.140 0.000 1.240 151 D CA -0.179 53.924 54.000 0.172 0.000 0.774 151 D CB 1.383 42.361 40.800 0.296 0.000 1.443 151 D HN 0.385 nan 8.370 nan 0.000 0.441 152 E N 1.750 121.996 120.200 0.078 0.000 2.604 152 E HA 0.205 4.556 4.350 0.001 0.000 0.267 152 E C -2.104 174.543 176.600 0.079 0.000 0.970 152 E CA -0.567 55.862 56.400 0.048 0.000 0.956 152 E CB -0.958 28.740 29.700 -0.002 0.000 0.939 152 E HN 0.338 nan 8.360 nan 0.000 0.465 153 P HA 0.078 nan 4.420 nan 0.000 0.261 153 P C -0.489 176.842 177.300 0.052 0.000 1.183 153 P CA 0.405 63.575 63.100 0.117 0.000 0.761 153 P CB 0.177 31.920 31.700 0.072 0.000 0.785 154 L N 1.769 123.045 121.223 0.088 0.000 2.313 154 L HA 0.483 4.823 4.340 0.001 0.000 0.268 154 L C 1.133 177.984 176.870 -0.031 0.000 1.010 154 L CA -1.068 53.675 54.840 -0.162 0.000 0.814 154 L CB 1.482 43.112 42.059 -0.716 0.000 1.304 154 L HN 0.325 nan 8.230 nan 0.000 0.441 155 S N -0.213 115.424 115.700 -0.105 0.000 2.603 155 S HA 0.314 4.785 4.470 0.001 0.000 0.268 155 S C 1.111 175.771 174.600 0.100 0.000 1.317 155 S CA -0.626 57.573 58.200 -0.002 0.000 1.012 155 S CB 0.890 64.062 63.200 -0.047 0.000 0.926 155 S HN 0.538 nan 8.310 nan 0.000 0.539 156 I N 1.924 122.571 120.570 0.127 0.000 2.091 156 I HA -0.247 3.923 4.170 0.001 0.000 0.239 156 I C 3.023 179.213 176.117 0.121 0.000 1.061 156 I CA 1.963 63.352 61.300 0.149 0.000 1.317 156 I CB -0.843 37.190 38.000 0.054 0.000 1.031 156 I HN 0.950 nan 8.210 nan 0.000 0.401 157 S N 0.714 116.456 115.700 0.069 0.000 2.400 157 S HA -0.241 4.229 4.470 0.001 0.000 0.232 157 S C 1.934 176.578 174.600 0.072 0.000 1.025 157 S CA 1.552 59.798 58.200 0.077 0.000 0.993 157 S CB -0.676 62.575 63.200 0.085 0.000 0.808 157 S HN 0.448 nan 8.310 nan 0.000 0.478 158 N N 0.588 119.296 118.700 0.014 0.000 2.058 158 N HA -0.108 4.633 4.740 0.001 0.000 0.191 158 N C 1.480 176.944 175.510 -0.076 0.000 1.037 158 N CA 1.660 54.665 53.050 -0.075 0.000 0.848 158 N CB -0.486 37.886 38.487 -0.192 0.000 1.021 158 N HN 0.662 nan 8.380 nan 0.000 0.422 159 W N 1.650 122.952 121.300 0.003 0.000 2.317 159 W HA -0.105 4.556 4.660 0.001 0.000 0.318 159 W C 2.393 178.910 176.519 -0.003 0.000 1.227 159 W CA 0.542 57.896 57.345 0.016 0.000 1.269 159 W CB -0.442 29.021 29.460 0.005 0.000 1.155 159 W HN 0.062 nan 8.180 nan 0.000 0.484 160 I N -0.056 120.638 120.570 0.206 0.000 2.264 160 I HA -0.329 3.841 4.170 0.001 0.000 0.248 160 I C 1.925 178.042 176.117 -0.001 0.000 1.111 160 I CA 1.438 62.738 61.300 0.001 0.000 1.382 160 I CB -0.586 37.325 38.000 -0.149 0.000 1.060 160 I HN -0.040 nan 8.210 nan 0.000 0.418 161 D N 0.739 121.200 120.400 0.101 0.000 2.097 161 D HA -0.120 4.521 4.640 0.001 0.000 0.195 161 D C 2.355 178.734 176.300 0.132 0.000 0.989 161 D CA 1.242 55.343 54.000 0.168 0.000 0.827 161 D CB -0.249 40.632 40.800 0.135 0.000 0.966 161 D HN 0.265 nan 8.370 nan 0.000 0.456 162 L N 0.169 121.449 121.223 0.095 0.000 2.017 162 L HA -0.128 4.213 4.340 0.001 0.000 0.208 162 L C 2.484 179.473 176.870 0.198 0.000 1.073 162 L CA 0.732 55.636 54.840 0.106 0.000 0.745 162 L CB -0.452 41.637 42.059 0.050 0.000 0.894 162 L HN 0.026 nan 8.230 nan 0.000 0.432 163 L N -1.078 120.288 121.223 0.237 0.000 2.353 163 L HA -0.135 4.206 4.340 0.001 0.000 0.220 163 L C 2.298 179.250 176.870 0.137 0.000 1.133 163 L CA 0.632 55.589 54.840 0.195 0.000 0.798 163 L CB -0.402 41.761 42.059 0.173 0.000 0.922 163 L HN 0.144 nan 8.230 nan 0.000 0.445 164 S N -0.501 115.278 115.700 0.132 0.000 2.524 164 S HA 0.145 4.616 4.470 0.001 0.000 0.216 164 S C 1.428 176.127 174.600 0.165 0.000 0.987 164 S CA 0.553 58.848 58.200 0.158 0.000 0.909 164 S CB 0.288 63.627 63.200 0.231 0.000 0.781 164 S HN 0.592 nan 8.310 nan 0.000 0.521 165 G N 2.010 110.898 108.800 0.147 0.000 2.323 165 G HA2 -0.294 3.666 3.960 0.001 0.000 0.292 165 G HA3 -0.294 3.666 3.960 0.001 0.000 0.292 165 G C 0.417 175.404 174.900 0.145 0.000 1.040 165 G CA 0.718 45.894 45.100 0.127 0.000 0.942 165 G HN 0.470 nan 8.290 nan 0.000 0.506 166 E N -0.735 119.565 120.200 0.167 0.000 2.442 166 E HA 0.196 4.546 4.350 0.001 0.000 0.195 166 E C 1.305 177.993 176.600 0.147 0.000 1.030 166 E CA 1.038 57.537 56.400 0.165 0.000 0.869 166 E CB 0.359 30.187 29.700 0.214 0.000 0.857 166 E HN 0.400 nan 8.360 nan 0.000 0.505 167 T N -1.045 113.587 114.554 0.131 0.000 2.792 167 T HA 0.168 4.519 4.350 0.001 0.000 0.280 167 T C -0.413 174.367 174.700 0.133 0.000 0.990 167 T CA -0.628 61.542 62.100 0.116 0.000 0.960 167 T CB 0.411 69.306 68.868 0.046 0.000 0.939 167 T HN 0.296 nan 8.240 nan 0.000 0.439 168 W N 4.984 126.276 121.300 -0.013 0.000 2.584 168 W HA 0.130 4.790 4.660 0.001 0.000 0.264 168 W C 1.012 177.513 176.519 -0.031 0.000 1.264 168 W CA 0.111 57.448 57.345 -0.014 0.000 1.306 168 W CB -0.079 29.376 29.460 -0.008 0.000 1.110 168 W HN 0.837 nan 8.180 nan 0.000 0.606 169 N N 1.740 120.461 118.700 0.034 0.000 2.160 169 N HA -0.161 4.579 4.740 0.001 0.000 0.283 169 N C 0.200 175.540 175.510 -0.282 0.000 1.363 169 N CA 0.790 53.786 53.050 -0.090 0.000 0.848 169 N CB 0.354 38.790 38.487 -0.084 0.000 1.127 169 N HN 0.125 nan 8.380 nan 0.000 0.493 170 L N 2.410 123.403 121.223 -0.385 0.000 2.478 170 L HA 0.017 4.357 4.340 0.001 0.000 0.223 170 L C 1.288 177.994 176.870 -0.273 0.000 1.140 170 L CA 0.438 54.992 54.840 -0.478 0.000 0.842 170 L CB -0.341 41.388 42.059 -0.549 0.000 0.953 170 L HN 0.548 nan 8.230 nan 0.000 0.452 171 L N 0.001 121.096 121.223 -0.214 0.000 2.622 171 L HA 0.056 4.397 4.340 0.001 0.000 0.233 171 L C 1.456 178.215 176.870 -0.185 0.000 1.156 171 L CA 0.659 55.402 54.840 -0.161 0.000 0.866 171 L CB -2.005 39.971 42.059 -0.138 0.000 0.980 171 L HN 0.323 nan 8.230 nan 0.000 0.448 172 K N -0.756 119.498 120.400 -0.244 0.000 3.301 172 K HA 0.479 4.799 4.320 0.001 0.000 0.170 172 K C 0.750 177.292 176.600 -0.097 0.000 1.061 172 K CA -0.034 56.057 56.287 -0.327 0.000 0.807 172 K CB -0.939 31.061 32.500 -0.834 0.000 0.889 172 K HN 0.109 nan 8.250 nan 0.000 0.564 173 I N 0.093 120.650 120.570 -0.020 0.000 2.585 173 I HA -0.075 4.095 4.170 0.001 0.000 0.254 173 I C 1.963 178.133 176.117 0.088 0.000 1.129 173 I CA 1.402 62.693 61.300 -0.015 0.000 1.455 173 I CB 0.342 38.295 38.000 -0.078 0.000 1.111 173 I HN 0.726 nan 8.210 nan 0.000 0.433 174 N N -0.680 118.107 118.700 0.146 0.000 2.471 174 N HA -0.142 4.598 4.740 0.001 0.000 0.205 174 N C 1.137 176.732 175.510 0.142 0.000 1.251 174 N CA 0.472 53.592 53.050 0.117 0.000 0.843 174 N CB -0.091 38.436 38.487 0.066 0.000 1.044 174 N HN 0.251 nan 8.380 nan 0.000 0.461 175 Y N 0.062 120.377 120.300 0.025 0.000 2.509 175 Y HA 0.191 4.741 4.550 0.001 0.000 0.270 175 Y C 1.163 177.109 175.900 0.077 0.000 1.103 175 Y CA -0.158 57.983 58.100 0.069 0.000 1.278 175 Y CB 0.010 38.513 38.460 0.071 0.000 1.087 175 Y HN 0.274 nan 8.280 nan 0.000 0.542 176 Q N 1.416 121.332 119.800 0.194 0.000 2.311 176 Q HA 0.133 4.474 4.340 0.001 0.000 0.272 176 Q C -0.902 175.155 176.000 0.095 0.000 1.012 176 Q CA -0.069 55.815 55.803 0.136 0.000 0.891 176 Q CB 0.423 29.226 28.738 0.109 0.000 1.201 176 Q HN 0.286 nan 8.270 nan 0.000 0.391 177 L N 3.777 125.053 121.223 0.089 0.000 2.342 177 L HA 0.268 4.608 4.340 0.001 0.000 0.285 177 L C 0.634 177.539 176.870 0.058 0.000 1.095 177 L CA -0.319 54.556 54.840 0.058 0.000 0.843 177 L CB 0.255 42.345 42.059 0.052 0.000 1.201 177 L HN 0.564 nan 8.230 nan 0.000 0.445 178 K N 2.590 123.014 120.400 0.040 0.000 2.202 178 K HA 0.272 4.592 4.320 0.001 0.000 0.264 178 K C 0.722 177.332 176.600 0.017 0.000 1.010 178 K CA -0.416 55.890 56.287 0.033 0.000 0.940 178 K CB 0.302 32.815 32.500 0.022 0.000 0.983 178 K HN 0.672 nan 8.250 nan 0.000 0.475 179 Q N -0.750 119.052 119.800 0.004 0.000 2.502 179 Q HA -0.165 4.176 4.340 0.001 0.000 0.273 179 Q C 1.232 177.215 176.000 -0.029 0.000 1.127 179 Q CA 0.860 56.648 55.803 -0.025 0.000 0.952 179 Q CB -2.780 25.943 28.738 -0.025 0.000 1.333 179 Q HN 0.603 nan 8.270 nan 0.000 0.494 180 V N -0.011 119.901 119.914 -0.004 0.000 2.237 180 V HA -0.297 3.823 4.120 0.001 0.000 0.245 180 V C 2.506 178.582 176.094 -0.031 0.000 1.046 180 V CA 2.448 64.756 62.300 0.014 0.000 1.007 180 V CB -0.463 31.413 31.823 0.088 0.000 0.638 180 V HN 0.402 nan 8.190 nan 0.000 0.445 181 R N 0.217 120.651 120.500 -0.109 0.000 2.133 181 R HA -0.241 4.099 4.340 0.001 0.000 0.245 181 R C 2.419 178.623 176.300 -0.160 0.000 1.137 181 R CA 2.251 58.216 56.100 -0.225 0.000 0.947 181 R CB -0.417 29.578 30.300 -0.507 0.000 0.865 181 R HN 0.763 nan 8.270 nan 0.000 0.437 182 E N 0.109 120.224 120.200 -0.141 0.000 2.112 182 E HA -0.162 4.188 4.350 0.001 0.000 0.190 182 E C 1.977 178.519 176.600 -0.096 0.000 0.979 182 E CA 0.930 57.261 56.400 -0.115 0.000 0.814 182 E CB -0.346 29.302 29.700 -0.086 0.000 0.762 182 E HN 0.236 nan 8.360 nan 0.000 0.460 183 R N 0.705 121.164 120.500 -0.068 0.000 2.081 183 R HA 0.061 4.401 4.340 0.001 0.000 0.235 183 R C 2.622 178.891 176.300 -0.052 0.000 1.131 183 R CA 0.971 57.041 56.100 -0.050 0.000 0.960 183 R CB -0.393 29.888 30.300 -0.030 0.000 0.856 183 R HN 0.161 nan 8.270 nan 0.000 0.436 184 L N -0.412 120.782 121.223 -0.049 0.000 2.275 184 L HA -0.091 4.249 4.340 0.001 0.000 0.215 184 L C 2.353 179.178 176.870 -0.074 0.000 1.119 184 L CA 0.934 55.750 54.840 -0.040 0.000 0.790 184 L CB -0.466 41.585 42.059 -0.013 0.000 0.919 184 L HN 0.278 nan 8.230 nan 0.000 0.443 185 A N 0.672 123.416 122.820 -0.126 0.000 1.874 185 A HA -0.142 4.178 4.320 0.001 0.000 0.214 185 A C 2.708 180.163 177.584 -0.215 0.000 1.189 185 A CA 1.838 53.743 52.037 -0.219 0.000 0.615 185 A CB -0.616 18.173 19.000 -0.353 0.000 0.830 185 A HN 0.285 nan 8.150 nan 0.000 0.443 186 K N -0.567 119.737 120.400 -0.159 0.000 2.103 186 K HA -0.032 4.288 4.320 0.001 0.000 0.207 186 K C 2.292 178.858 176.600 -0.057 0.000 1.048 186 K CA 1.995 58.224 56.287 -0.097 0.000 0.930 186 K CB -1.844 30.622 32.500 -0.057 0.000 0.716 186 K HN 0.672 nan 8.250 nan 0.000 0.444 187 G N 0.857 109.628 108.800 -0.048 0.000 2.459 187 G HA2 -0.184 3.776 3.960 0.001 0.000 0.217 187 G HA3 -0.184 3.776 3.960 0.001 0.000 0.217 187 G C 1.788 176.681 174.900 -0.011 0.000 1.183 187 G CA 1.041 46.130 45.100 -0.019 0.000 0.776 187 G HN 0.427 nan 8.290 nan 0.000 0.552 188 L N 0.249 121.452 121.223 -0.032 0.000 2.131 188 L HA -0.086 4.254 4.340 0.001 0.000 0.210 188 L C 3.005 179.873 176.870 -0.003 0.000 1.092 188 L CA 0.369 55.197 54.840 -0.021 0.000 0.759 188 L CB -0.388 41.643 42.059 -0.046 0.000 0.903 188 L HN 0.113 nan 8.230 nan 0.000 0.435 189 V N -0.576 119.325 119.914 -0.022 0.000 2.307 189 V HA -0.266 3.854 4.120 0.001 0.000 0.245 189 V C 1.837 177.950 176.094 0.033 0.000 1.045 189 V CA 1.765 64.074 62.300 0.015 0.000 1.024 189 V CB -0.533 31.297 31.823 0.012 0.000 0.651 189 V HN 0.392 nan 8.190 nan 0.000 0.449 190 D N -0.270 120.143 120.400 0.021 0.000 2.393 190 D HA -0.158 4.483 4.640 0.001 0.000 0.220 190 D C 1.953 178.282 176.300 0.048 0.000 0.974 190 D CA 1.153 55.171 54.000 0.030 0.000 0.931 190 D CB -0.116 40.696 40.800 0.020 0.000 0.889 190 D HN 0.415 nan 8.370 nan 0.000 0.512 191 K N -1.721 118.719 120.400 0.066 0.000 2.373 191 K HA 0.220 4.540 4.320 0.001 0.000 0.200 191 K C 1.182 177.875 176.600 0.156 0.000 1.054 191 K CA 0.502 56.856 56.287 0.112 0.000 1.065 191 K CB 1.103 33.678 32.500 0.124 0.000 0.886 191 K HN 0.094 nan 8.250 nan 0.000 0.546 192 G N 0.092 108.961 108.800 0.115 0.000 2.284 192 G HA2 -0.297 3.664 3.960 0.001 0.000 0.230 192 G HA3 -0.297 3.664 3.960 0.001 0.000 0.230 192 G C 0.881 175.851 174.900 0.117 0.000 1.021 192 G CA 0.375 45.552 45.100 0.128 0.000 0.619 192 G HN 0.066 nan 8.290 nan 0.000 0.510 193 V N 0.460 120.432 119.914 0.097 0.000 2.427 193 V HA 0.202 4.322 4.120 0.001 0.000 0.248 193 V C 1.168 177.281 176.094 0.031 0.000 1.051 193 V CA 1.725 64.043 62.300 0.030 0.000 1.048 193 V CB -0.262 31.531 31.823 -0.050 0.000 0.666 193 V HN 0.315 nan 8.190 nan 0.000 0.456 194 L N -0.829 120.421 121.223 0.045 0.000 2.362 194 L HA 0.514 4.855 4.340 0.001 0.000 0.271 194 L C 0.179 177.104 176.870 0.092 0.000 1.002 194 L CA -0.416 54.465 54.840 0.068 0.000 0.818 194 L CB 1.775 43.875 42.059 0.068 0.000 1.298 194 L HN 0.057 nan 8.230 nan 0.000 0.420 195 R N 0.028 120.587 120.500 0.099 0.000 2.531 195 R HA 0.679 5.020 4.340 0.001 0.000 0.260 195 R C -0.379 176.006 176.300 0.142 0.000 1.144 195 R CA -0.465 55.692 56.100 0.094 0.000 1.171 195 R CB 0.864 31.203 30.300 0.064 0.000 1.199 195 R HN 0.594 nan 8.270 nan 0.000 0.594 196 T N 0.652 115.265 114.554 0.098 0.000 2.985 196 T HA 0.225 4.575 4.350 0.001 0.000 0.315 196 T C -1.502 173.180 174.700 -0.029 0.000 1.001 196 T CA -0.794 61.331 62.100 0.042 0.000 1.016 196 T CB 0.331 69.274 68.868 0.126 0.000 0.993 196 T HN 0.664 nan 8.240 nan 0.000 0.454 197 E N 5.439 125.598 120.200 -0.067 0.000 2.222 197 E HA 0.552 4.903 4.350 0.001 0.000 0.267 197 E C -0.368 176.181 176.600 -0.084 0.000 0.884 197 E CA -1.225 55.143 56.400 -0.054 0.000 0.764 197 E CB 1.408 31.093 29.700 -0.025 0.000 1.169 197 E HN 0.344 nan 8.360 nan 0.000 0.413 198 M N 2.374 121.932 119.600 -0.070 0.000 2.188 198 M HA 0.225 4.705 4.480 0.001 0.000 0.354 198 M C 0.011 176.259 176.300 -0.087 0.000 1.342 198 M CA 0.249 55.505 55.300 -0.073 0.000 1.117 198 M CB 0.486 33.057 32.600 -0.049 0.000 1.670 198 M HN 0.799 nan 8.290 nan 0.000 0.466 199 K N 1.744 122.073 120.400 -0.118 0.000 2.207 199 K HA 0.682 5.002 4.320 0.001 0.000 0.255 199 K C -0.158 176.284 176.600 -0.263 0.000 0.941 199 K CA -0.376 55.784 56.287 -0.212 0.000 0.825 199 K CB 0.285 32.609 32.500 -0.292 0.000 1.119 199 K HN 0.859 nan 8.250 nan 0.000 0.430 200 N N 2.171 120.686 118.700 -0.308 0.000 2.426 200 N HA 0.672 5.412 4.740 0.001 0.000 0.257 200 N C -0.639 174.616 175.510 -0.425 0.000 1.002 200 N CA -0.496 52.410 53.050 -0.240 0.000 0.942 200 N CB -0.072 38.335 38.487 -0.133 0.000 1.112 200 N HN 0.472 nan 8.380 nan 0.000 0.499 201 F N 0.117 120.023 119.950 -0.074 0.000 2.450 201 F HA 0.483 5.010 4.527 0.001 0.000 0.328 201 F C 1.487 177.170 175.800 -0.196 0.000 1.068 201 F CA -0.953 56.953 58.000 -0.157 0.000 1.007 201 F CB 0.972 39.787 39.000 -0.309 0.000 1.251 201 F HN 0.540 nan 8.300 nan 0.000 0.492 202 F N 0.635 120.535 119.950 -0.083 0.000 2.115 202 F HA -0.205 4.323 4.527 0.000 0.000 0.300 202 F C 1.514 177.218 175.800 -0.160 0.000 1.092 202 F CA 1.904 59.837 58.000 -0.112 0.000 1.245 202 F CB -0.077 38.870 39.000 -0.089 0.000 0.995 202 F HN 0.249 nan 8.300 nan 0.000 0.481 203 L N -1.406 119.629 121.223 -0.314 0.000 2.966 203 L HA 0.220 4.561 4.340 0.001 0.000 0.262 203 L C -0.995 175.778 176.870 -0.162 0.000 1.165 203 L CA 0.072 54.735 54.840 -0.294 0.000 0.978 203 L CB 0.150 42.115 42.059 -0.158 0.000 1.337 203 L HN 0.174 nan 8.230 nan 0.000 0.563 204 F N -3.920 116.056 119.950 0.044 0.000 2.952 204 F HA 0.384 4.911 4.527 0.000 0.000 0.329 204 F C -1.776 174.074 175.800 0.084 0.000 1.137 204 F CA -1.385 56.638 58.000 0.038 0.000 0.889 204 F CB 0.598 39.615 39.000 0.028 0.000 1.335 204 F HN -0.335 nan 8.300 nan 0.000 0.449 205 D N 1.972 122.658 120.400 0.476 0.000 2.299 205 D HA 0.696 5.336 4.640 0.001 0.000 0.243 205 D C -0.911 175.539 176.300 0.249 0.000 0.982 205 D CA -0.343 53.842 54.000 0.308 0.000 0.924 205 D CB 2.202 43.071 40.800 0.116 0.000 1.238 205 D HN 0.778 nan 8.370 nan 0.000 0.484 206 M N -0.819 118.878 119.600 0.162 0.000 2.371 206 M HA 0.662 5.143 4.480 0.001 0.000 0.287 206 M C -1.357 174.910 176.300 -0.055 0.000 1.149 206 M CA -1.030 54.287 55.300 0.028 0.000 0.929 206 M CB 2.191 34.802 32.600 0.018 0.000 1.683 206 M HN 0.187 nan 8.290 nan 0.000 0.470 207 A N 2.137 124.896 122.820 -0.100 0.000 2.454 207 A HA 0.598 4.918 4.320 0.001 0.000 0.260 207 A C -0.124 177.256 177.584 -0.341 0.000 1.106 207 A CA 0.078 51.995 52.037 -0.199 0.000 0.780 207 A CB 0.090 18.994 19.000 -0.160 0.000 1.044 207 A HN 0.832 nan 8.150 nan 0.000 0.498 208 T N 1.584 115.902 114.554 -0.393 0.000 2.885 208 T HA 0.547 4.897 4.350 0.001 0.000 0.285 208 T C -0.921 173.502 174.700 -0.462 0.000 1.019 208 T CA -0.234 61.687 62.100 -0.297 0.000 1.010 208 T CB 0.575 69.393 68.868 -0.082 0.000 1.022 208 T HN 0.681 nan 8.240 nan 0.000 0.466 209 H N 2.675 121.800 119.070 0.091 0.000 2.541 209 H HA 0.334 4.890 4.556 0.001 0.000 0.246 209 H C -2.330 173.040 175.328 0.070 0.000 1.341 209 H CA -1.502 54.585 56.048 0.065 0.000 1.469 209 H CB 0.609 30.400 29.762 0.048 0.000 1.472 209 H HN 0.293 nan 8.280 nan 0.000 0.503 210 P HA 0.125 nan 4.420 nan 0.000 0.277 210 P C 0.134 177.484 177.300 0.084 0.000 1.240 210 P CA -0.560 62.600 63.100 0.100 0.000 0.798 210 P CB 1.618 33.362 31.700 0.073 0.000 0.979 211 I N 1.299 121.906 120.570 0.061 0.000 2.587 211 I HA 0.013 4.184 4.170 0.001 0.000 0.284 211 I C 1.649 177.792 176.117 0.043 0.000 1.134 211 I CA 0.150 61.476 61.300 0.044 0.000 1.410 211 I CB 0.354 38.369 38.000 0.026 0.000 1.392 211 I HN 0.402 nan 8.210 nan 0.000 0.545 212 A N 4.412 127.260 122.820 0.047 0.000 1.943 212 A HA -0.007 4.313 4.320 0.001 0.000 0.213 212 A C 0.997 178.612 177.584 0.053 0.000 1.181 212 A CA 0.682 52.750 52.037 0.051 0.000 0.653 212 A CB 0.008 19.044 19.000 0.060 0.000 0.833 212 A HN 0.682 nan 8.150 nan 0.000 0.451 213 D N -0.603 119.829 120.400 0.052 0.000 2.460 213 D HA 0.587 5.227 4.640 0.001 0.000 0.268 213 D C 0.903 177.218 176.300 0.025 0.000 1.153 213 D CA 0.318 54.356 54.000 0.064 0.000 0.929 213 D CB 0.778 41.656 40.800 0.129 0.000 1.015 213 D HN 0.146 nan 8.370 nan 0.000 0.502 214 A N 1.881 124.715 122.820 0.023 0.000 2.076 214 A HA -0.170 4.150 4.320 0.001 0.000 0.220 214 A C 2.133 179.718 177.584 0.003 0.000 1.160 214 A CA 1.847 53.888 52.037 0.007 0.000 0.653 214 A CB -0.348 18.660 19.000 0.012 0.000 0.801 214 A HN 0.512 nan 8.150 nan 0.000 0.455 215 S N -1.431 114.285 115.700 0.026 0.000 2.436 215 S HA -0.168 4.303 4.470 0.001 0.000 0.228 215 S C 1.987 176.602 174.600 0.026 0.000 1.014 215 S CA 1.065 59.288 58.200 0.040 0.000 0.950 215 S CB -1.282 61.966 63.200 0.080 0.000 0.784 215 S HN 0.705 nan 8.310 nan 0.000 0.504 216 C N 2.157 121.444 119.300 -0.021 0.000 2.413 216 C HA 0.014 4.475 4.460 0.001 0.000 0.277 216 C C 2.752 177.646 174.990 -0.159 0.000 1.228 216 C CA 1.641 60.547 59.018 -0.188 0.000 1.731 216 C CB -1.251 26.190 27.740 -0.499 0.000 2.042 216 C HN 0.763 nan 8.230 nan 0.000 0.468 217 K N 0.247 120.574 120.400 -0.122 0.000 2.366 217 K HA 0.003 4.323 4.320 0.001 0.000 0.198 217 K C 2.084 178.643 176.600 -0.069 0.000 1.044 217 K CA 1.525 57.753 56.287 -0.098 0.000 0.973 217 K CB -0.143 32.312 32.500 -0.075 0.000 0.767 217 K HN 0.682 nan 8.250 nan 0.000 0.475 218 E N 0.841 121.012 120.200 -0.047 0.000 2.046 218 E HA -0.080 4.271 4.350 0.001 0.000 0.190 218 E C 1.891 178.465 176.600 -0.042 0.000 0.982 218 E CA 1.178 57.558 56.400 -0.034 0.000 0.800 218 E CB -0.794 28.898 29.700 -0.014 0.000 0.756 218 E HN 0.523 nan 8.360 nan 0.000 0.449 219 A N 0.504 123.302 122.820 -0.037 0.000 1.908 219 A HA -0.025 4.295 4.320 0.001 0.000 0.218 219 A C 2.510 180.035 177.584 -0.098 0.000 1.181 219 A CA 1.583 53.595 52.037 -0.042 0.000 0.627 219 A CB -0.497 18.508 19.000 0.009 0.000 0.818 219 A HN 0.504 nan 8.150 nan 0.000 0.445 220 I N -0.489 120.008 120.570 -0.123 0.000 2.163 220 I HA -0.297 3.874 4.170 0.001 0.000 0.243 220 I C 2.569 178.609 176.117 -0.129 0.000 1.085 220 I CA 2.000 63.203 61.300 -0.163 0.000 1.347 220 I CB -0.186 37.724 38.000 -0.151 0.000 1.044 220 I HN 0.341 nan 8.210 nan 0.000 0.408 221 K N 0.562 120.906 120.400 -0.093 0.000 2.211 221 K HA -0.145 4.175 4.320 0.001 0.000 0.203 221 K C 2.290 178.849 176.600 -0.069 0.000 1.050 221 K CA 0.957 57.201 56.287 -0.073 0.000 0.945 221 K CB 0.100 32.568 32.500 -0.054 0.000 0.732 221 K HN 0.197 nan 8.250 nan 0.000 0.451 222 R N 0.458 120.916 120.500 -0.071 0.000 2.073 222 R HA -0.031 4.309 4.340 0.001 0.000 0.229 222 R C 2.299 178.552 176.300 -0.079 0.000 1.120 222 R CA 0.930 56.991 56.100 -0.065 0.000 0.967 222 R CB -0.325 29.939 30.300 -0.060 0.000 0.862 222 R HN 0.256 nan 8.270 nan 0.000 0.436 223 R N 0.312 120.748 120.500 -0.107 0.000 2.096 223 R HA -0.123 4.218 4.340 0.001 0.000 0.240 223 R C 2.353 178.599 176.300 -0.091 0.000 1.139 223 R CA 1.658 57.688 56.100 -0.116 0.000 0.952 223 R CB -0.783 29.406 30.300 -0.185 0.000 0.854 223 R HN 0.037 nan 8.270 nan 0.000 0.436 224 V N 1.802 121.661 119.914 -0.091 0.000 2.287 224 V HA -0.245 3.875 4.120 0.001 0.000 0.248 224 V C 2.430 178.491 176.094 -0.055 0.000 1.053 224 V CA 1.759 64.016 62.300 -0.072 0.000 1.027 224 V CB -0.453 31.330 31.823 -0.067 0.000 0.646 224 V HN 0.282 nan 8.190 nan 0.000 0.447 225 L N -0.481 120.711 121.223 -0.051 0.000 2.083 225 L HA -0.155 4.186 4.340 0.001 0.000 0.209 225 L C 2.696 179.545 176.870 -0.035 0.000 1.083 225 L CA 1.659 56.476 54.840 -0.038 0.000 0.752 225 L CB -0.604 41.434 42.059 -0.035 0.000 0.899 225 L HN 0.331 nan 8.230 nan 0.000 0.433 226 S N -0.422 115.253 115.700 -0.041 0.000 2.368 226 S HA -0.147 4.323 4.470 0.001 0.000 0.225 226 S C 1.912 176.497 174.600 -0.025 0.000 1.030 226 S CA 1.296 59.475 58.200 -0.034 0.000 0.999 226 S CB -0.072 63.101 63.200 -0.045 0.000 0.844 226 S HN 0.208 nan 8.310 nan 0.000 0.459 227 V N 0.771 120.666 119.914 -0.031 0.000 2.515 227 V HA -0.000 4.120 4.120 0.001 0.000 0.250 227 V C 1.913 177.992 176.094 -0.024 0.000 1.058 227 V CA 1.188 63.472 62.300 -0.027 0.000 1.064 227 V CB -0.296 31.501 31.823 -0.044 0.000 0.675 227 V HN 0.381 nan 8.190 nan 0.000 0.461 228 L N -1.077 120.130 121.223 -0.027 0.000 2.840 228 L HA 0.280 4.621 4.340 0.001 0.000 0.249 228 L C 1.407 178.268 176.870 -0.015 0.000 1.119 228 L CA 0.996 55.822 54.840 -0.023 0.000 0.930 228 L CB 1.008 43.050 42.059 -0.029 0.000 1.295 228 L HN 0.242 nan 8.230 nan 0.000 0.534 229 V N -3.872 116.032 119.914 -0.016 0.000 3.398 229 V HA 0.360 4.480 4.120 0.001 0.000 0.298 229 V C 0.700 176.787 176.094 -0.013 0.000 1.496 229 V CA -0.129 62.163 62.300 -0.014 0.000 1.044 229 V CB 0.600 32.413 31.823 -0.017 0.000 0.880 229 V HN 0.118 nan 8.190 nan 0.000 0.443 230 S N 0.845 116.538 115.700 -0.011 0.000 2.478 230 S HA 0.511 4.982 4.470 0.001 0.000 0.312 230 S C 0.960 175.558 174.600 -0.003 0.000 1.094 230 S CA -0.573 57.621 58.200 -0.009 0.000 1.081 230 S CB 2.189 65.382 63.200 -0.011 0.000 1.007 230 S HN 0.439 nan 8.310 nan 0.000 0.475 231 R N 4.796 125.294 120.500 -0.002 0.000 2.112 231 R HA -0.101 4.240 4.340 0.001 0.000 0.242 231 R C -0.432 175.873 176.300 0.008 0.000 1.137 231 R CA 2.013 58.114 56.100 0.003 0.000 0.944 231 R CB -0.511 29.790 30.300 0.002 0.000 0.857 231 R HN 0.640 nan 8.270 nan 0.000 0.435 232 N N -0.044 118.661 118.700 0.008 0.000 2.483 232 N HA 0.184 4.924 4.740 0.001 0.000 0.267 232 N C -1.165 174.352 175.510 0.011 0.000 0.998 232 N CA -0.382 52.677 53.050 0.014 0.000 0.918 232 N CB 1.554 40.051 38.487 0.017 0.000 1.215 232 N HN 0.149 nan 8.380 nan 0.000 0.500 233 M N 2.223 121.831 119.600 0.014 0.000 2.336 233 M HA 0.021 4.502 4.480 0.001 0.000 0.371 233 M C -0.458 175.851 176.300 0.015 0.000 1.542 233 M CA 0.912 56.219 55.300 0.010 0.000 0.959 233 M CB -0.144 32.467 32.600 0.019 0.000 2.033 233 M HN 0.645 nan 8.290 nan 0.000 0.472 234 E N 5.941 126.139 120.200 -0.002 0.000 2.255 234 E HA 0.519 4.869 4.350 0.001 0.000 0.256 234 E C -1.871 174.694 176.600 -0.058 0.000 0.887 234 E CA -0.757 55.639 56.400 -0.005 0.000 0.782 234 E CB 1.578 31.279 29.700 0.001 0.000 1.214 234 E HN 0.742 nan 8.360 nan 0.000 0.417 235 L N 1.691 122.856 121.223 -0.097 0.000 2.331 235 L HA 0.476 4.816 4.340 0.001 0.000 0.278 235 L C 0.599 177.133 176.870 -0.561 0.000 1.106 235 L CA -0.224 54.462 54.840 -0.257 0.000 0.824 235 L CB 1.837 43.779 42.059 -0.196 0.000 1.142 235 L HN 0.550 nan 8.230 nan 0.000 0.443 236 S N 2.820 118.256 115.700 -0.441 0.000 2.525 236 S HA 0.555 5.025 4.470 0.001 0.000 0.278 236 S C -0.769 173.554 174.600 -0.462 0.000 1.234 236 S CA -0.262 57.698 58.200 -0.400 0.000 1.058 236 S CB 0.400 63.517 63.200 -0.140 0.000 0.983 236 S HN 0.313 nan 8.310 nan 0.000 0.495 237 Y N 2.330 122.714 120.300 0.140 0.000 2.534 237 Y HA 0.567 5.118 4.550 0.001 0.000 0.329 237 Y C 0.705 176.694 175.900 0.149 0.000 1.154 237 Y CA -0.909 57.300 58.100 0.181 0.000 1.192 237 Y CB 1.246 39.769 38.460 0.105 0.000 1.275 237 Y HN 0.813 nan 8.280 nan 0.000 0.491 238 N N -1.830 117.078 118.700 0.347 0.000 3.439 238 N HA 0.332 5.072 4.740 0.001 0.000 0.313 238 N C 0.183 175.799 175.510 0.176 0.000 1.598 238 N CA -0.167 53.020 53.050 0.229 0.000 0.830 238 N CB -0.024 38.605 38.487 0.238 0.000 1.849 238 N HN 0.510 nan 8.380 nan 0.000 0.598 239 E N -1.022 119.221 120.200 0.072 0.000 2.274 239 E HA 0.002 4.353 4.350 0.001 0.000 0.194 239 E C 1.108 177.659 176.600 -0.081 0.000 0.996 239 E CA 1.024 57.389 56.400 -0.058 0.000 0.840 239 E CB -1.167 28.430 29.700 -0.171 0.000 0.772 239 E HN 0.573 nan 8.360 nan 0.000 0.491 240 Y N -1.826 118.552 120.300 0.128 0.000 2.337 240 Y HA 0.257 4.808 4.550 0.001 0.000 0.293 240 Y C 0.813 176.863 175.900 0.249 0.000 1.123 240 Y CA 0.770 58.961 58.100 0.151 0.000 1.201 240 Y CB 0.469 39.008 38.460 0.132 0.000 1.011 240 Y HN 0.321 nan 8.280 nan 0.000 0.545 241 F N 1.416 121.496 119.950 0.217 0.000 2.872 241 F HA 0.463 4.990 4.527 0.001 0.000 0.365 241 F C -3.103 172.814 175.800 0.196 0.000 1.296 241 F CA -3.271 54.843 58.000 0.191 0.000 1.199 241 F CB 0.717 39.840 39.000 0.206 0.000 1.687 241 F HN -0.244 nan 8.300 nan 0.000 0.604 242 P HA 0.273 nan 4.420 nan 0.000 0.276 242 P C 0.730 177.793 177.300 -0.396 0.000 1.252 242 P CA 0.429 63.469 63.100 -0.100 0.000 0.802 242 P CB 0.602 32.231 31.700 -0.118 0.000 1.035 243 E N -0.177 119.667 120.200 -0.593 0.000 2.273 243 E HA -0.198 4.152 4.350 0.001 0.000 0.198 243 E C 1.401 177.649 176.600 -0.586 0.000 1.002 243 E CA 2.214 57.972 56.400 -1.069 0.000 0.828 243 E CB -1.927 27.292 29.700 -0.801 0.000 0.747 243 E HN 0.689 nan 8.360 nan 0.000 0.491 244 T N -1.441 112.887 114.554 -0.378 0.000 3.072 244 T HA 0.006 4.357 4.350 0.001 0.000 0.266 244 T C 1.222 175.764 174.700 -0.264 0.000 1.127 244 T CA 0.655 62.598 62.100 -0.261 0.000 1.107 244 T CB -0.507 68.254 68.868 -0.178 0.000 0.910 244 T HN 0.348 nan 8.240 nan 0.000 0.513 245 T N 3.464 117.807 114.554 -0.353 0.000 2.871 245 T HA 0.185 4.536 4.350 0.001 0.000 0.296 245 T C 0.329 174.891 174.700 -0.230 0.000 0.998 245 T CA -0.164 61.742 62.100 -0.322 0.000 1.162 245 T CB 0.530 69.047 68.868 -0.585 0.000 0.947 245 T HN 0.200 nan 8.240 nan 0.000 0.536 246 S N 2.471 118.081 115.700 -0.151 0.000 2.510 246 S HA 0.265 4.736 4.470 0.001 0.000 0.279 246 S C 0.516 175.115 174.600 -0.001 0.000 1.284 246 S CA -0.395 57.709 58.200 -0.159 0.000 1.059 246 S CB -0.668 62.445 63.200 -0.146 0.000 0.901 246 S HN 0.744 nan 8.310 nan 0.000 0.491 247 F N 0.335 120.263 119.950 -0.036 0.000 3.080 247 F HA -0.298 4.229 4.527 0.001 0.000 0.292 247 F C 1.634 177.475 175.800 0.068 0.000 0.891 247 F CA 0.591 58.603 58.000 0.020 0.000 1.086 247 F CB -1.344 37.660 39.000 0.007 0.000 1.095 247 F HN 0.699 nan 8.300 nan 0.000 0.633 248 K N -0.017 120.484 120.400 0.168 0.000 2.074 248 K HA -0.198 4.123 4.320 0.001 0.000 0.209 248 K C 1.681 178.510 176.600 0.383 0.000 1.048 248 K CA 2.152 58.576 56.287 0.228 0.000 0.926 248 K CB -0.235 32.293 32.500 0.047 0.000 0.713 248 K HN 0.512 nan 8.250 nan 0.000 0.444 249 I N 1.363 122.104 120.570 0.285 0.000 2.202 249 I HA -0.223 3.947 4.170 0.001 0.000 0.242 249 I C 2.541 178.761 176.117 0.171 0.000 1.091 249 I CA 0.976 62.410 61.300 0.223 0.000 1.368 249 I CB -0.893 37.217 38.000 0.183 0.000 1.058 249 I HN 0.085 nan 8.210 nan 0.000 0.410 250 I N 1.523 122.217 120.570 0.206 0.000 2.118 250 I HA -0.290 3.880 4.170 0.001 0.000 0.241 250 I C 2.807 179.001 176.117 0.128 0.000 1.070 250 I CA 1.631 63.003 61.300 0.119 0.000 1.327 250 I CB -1.298 36.748 38.000 0.076 0.000 1.034 250 I HN 0.304 nan 8.210 nan 0.000 0.405 251 R N -0.069 120.553 120.500 0.204 0.000 2.103 251 R HA -0.171 4.169 4.340 0.001 0.000 0.242 251 R C 2.225 178.621 176.300 0.161 0.000 1.142 251 R CA 2.087 58.320 56.100 0.222 0.000 0.960 251 R CB -0.753 29.766 30.300 0.365 0.000 0.858 251 R HN 0.407 nan 8.270 nan 0.000 0.439 252 T N 1.587 116.234 114.554 0.155 0.000 2.777 252 T HA -0.053 4.298 4.350 0.001 0.000 0.266 252 T C 1.908 176.607 174.700 -0.002 0.000 1.040 252 T CA 0.978 63.099 62.100 0.036 0.000 1.141 252 T CB -0.087 68.808 68.868 0.045 0.000 0.868 252 T HN 0.144 nan 8.240 nan 0.000 0.444 253 L N 0.732 121.956 121.223 0.001 0.000 2.093 253 L HA 0.003 4.343 4.340 0.001 0.000 0.208 253 L C 3.068 179.966 176.870 0.047 0.000 1.085 253 L CA 0.965 55.760 54.840 -0.074 0.000 0.755 253 L CB -0.710 41.209 42.059 -0.233 0.000 0.904 253 L HN 0.228 nan 8.230 nan 0.000 0.435 254 A N 0.213 123.208 122.820 0.291 0.000 1.908 254 A HA -0.216 4.104 4.320 0.001 0.000 0.218 254 A C 2.322 180.014 177.584 0.180 0.000 1.181 254 A CA 1.498 53.806 52.037 0.452 0.000 0.627 254 A CB -0.669 18.550 19.000 0.365 0.000 0.818 254 A HN 0.390 nan 8.150 nan 0.000 0.445 255 L N -0.393 120.868 121.223 0.064 0.000 1.976 255 L HA -0.183 4.158 4.340 0.001 0.000 0.209 255 L C 2.447 179.267 176.870 -0.083 0.000 1.071 255 L CA 2.117 56.945 54.840 -0.021 0.000 0.746 255 L CB -0.438 41.588 42.059 -0.056 0.000 0.890 255 L HN 0.437 nan 8.230 nan 0.000 0.432 256 I N -0.509 120.002 120.570 -0.099 0.000 2.248 256 I HA -0.400 3.770 4.170 0.001 0.000 0.248 256 I C 2.655 178.672 176.117 -0.167 0.000 1.107 256 I CA 1.359 62.584 61.300 -0.125 0.000 1.373 256 I CB -0.421 37.496 38.000 -0.138 0.000 1.055 256 I HN 0.436 nan 8.210 nan 0.000 0.418 257 C N 0.365 119.515 119.300 -0.250 0.000 2.500 257 C HA 0.033 4.493 4.460 0.001 0.000 0.279 257 C C 3.027 177.785 174.990 -0.388 0.000 1.288 257 C CA 0.801 59.625 59.018 -0.323 0.000 1.710 257 C CB -1.528 25.795 27.740 -0.695 0.000 2.052 257 C HN 0.646 nan 8.230 nan 0.000 0.488 258 G N 0.253 108.718 108.800 -0.557 0.000 2.442 258 G HA2 -0.225 3.735 3.960 0.001 0.000 0.219 258 G HA3 -0.225 3.735 3.960 0.001 0.000 0.219 258 G C 1.840 176.396 174.900 -0.575 0.000 1.141 258 G CA 1.399 45.841 45.100 -1.098 0.000 0.763 258 G HN 0.531 nan 8.290 nan 0.000 0.554 259 S N -0.653 114.871 115.700 -0.294 0.000 2.382 259 S HA -0.109 4.362 4.470 0.001 0.000 0.228 259 S C 1.900 176.419 174.600 -0.135 0.000 1.027 259 S CA 1.173 59.264 58.200 -0.181 0.000 0.991 259 S CB -0.366 62.765 63.200 -0.114 0.000 0.823 259 S HN 0.592 nan 8.310 nan 0.000 0.469 260 Y N 2.029 122.187 120.300 -0.238 0.000 2.163 260 Y HA -0.012 4.538 4.550 0.001 0.000 0.288 260 Y C 2.377 178.177 175.900 -0.168 0.000 1.136 260 Y CA 1.371 59.368 58.100 -0.171 0.000 1.147 260 Y CB -0.895 37.476 38.460 -0.149 0.000 0.987 260 Y HN 0.224 nan 8.280 nan 0.000 0.509 261 G N 0.254 109.055 108.800 0.001 0.000 2.446 261 G HA2 -0.314 3.646 3.960 0.001 0.000 0.217 261 G HA3 -0.314 3.646 3.960 0.001 0.000 0.217 261 G C 1.672 176.465 174.900 -0.179 0.000 1.168 261 G CA 0.867 45.922 45.100 -0.075 0.000 0.771 261 G HN 0.587 nan 8.290 nan 0.000 0.551 262 A N 0.172 122.845 122.820 -0.245 0.000 2.248 262 A HA 0.116 4.436 4.320 0.001 0.000 0.210 262 A C 1.411 178.854 177.584 -0.235 0.000 1.174 262 A CA 1.052 52.951 52.037 -0.231 0.000 0.750 262 A CB -0.361 18.500 19.000 -0.231 0.000 0.780 262 A HN 0.402 nan 8.150 nan 0.000 0.478 263 N N -2.047 116.510 118.700 -0.238 0.000 2.714 263 N HA -0.170 4.570 4.740 0.001 0.000 0.250 263 N C 0.658 176.073 175.510 -0.158 0.000 1.117 263 N CA 1.247 54.161 53.050 -0.227 0.000 0.719 263 N CB -1.778 36.592 38.487 -0.196 0.000 1.081 263 N HN 0.996 nan 8.380 nan 0.000 0.557 264 V N -3.055 116.773 119.914 -0.144 0.000 3.427 264 V HA 0.255 4.375 4.120 0.001 0.000 0.305 264 V C 1.814 177.864 176.094 -0.072 0.000 1.412 264 V CA 0.127 62.373 62.300 -0.091 0.000 1.086 264 V CB 0.179 31.949 31.823 -0.088 0.000 0.964 264 V HN 0.155 nan 8.190 nan 0.000 0.439 265 L N 0.897 122.072 121.223 -0.080 0.000 2.044 265 L HA 0.031 4.371 4.340 0.001 0.000 0.205 265 L C 2.520 179.372 176.870 -0.030 0.000 1.075 265 L CA 2.123 56.936 54.840 -0.044 0.000 0.747 265 L CB -0.485 41.574 42.059 -0.000 0.000 0.903 265 L HN 0.351 nan 8.230 nan 0.000 0.435 266 E N 0.148 120.327 120.200 -0.035 0.000 2.108 266 E HA -0.294 4.057 4.350 0.001 0.000 0.203 266 E C 1.702 178.294 176.600 -0.014 0.000 1.022 266 E CA 1.698 58.086 56.400 -0.021 0.000 0.823 266 E CB -0.398 29.284 29.700 -0.031 0.000 0.744 266 E HN 0.695 nan 8.360 nan 0.000 0.456 267 N N 0.620 119.311 118.700 -0.015 0.000 2.430 267 N HA -0.131 4.609 4.740 0.001 0.000 0.186 267 N C 1.737 177.241 175.510 -0.011 0.000 1.032 267 N CA 0.611 53.657 53.050 -0.007 0.000 0.893 267 N CB -0.381 38.107 38.487 0.002 0.000 0.957 267 N HN 0.045 nan 8.380 nan 0.000 0.442 268 V N 0.808 120.712 119.914 -0.018 0.000 3.141 268 V HA -0.000 4.120 4.120 0.001 0.000 0.265 268 V C 1.758 177.843 176.094 -0.014 0.000 1.126 268 V CA 0.930 63.217 62.300 -0.020 0.000 1.141 268 V CB -0.279 31.526 31.823 -0.031 0.000 0.743 268 V HN 0.239 nan 8.190 nan 0.000 0.492 269 L N -0.952 120.267 121.223 -0.007 0.000 2.731 269 L HA 0.093 4.433 4.340 0.001 0.000 0.240 269 L C 2.308 179.182 176.870 0.007 0.000 1.120 269 L CA 0.752 55.592 54.840 -0.001 0.000 0.913 269 L CB -0.207 41.856 42.059 0.005 0.000 1.213 269 L HN 0.359 nan 8.230 nan 0.000 0.515 270 T N -4.087 110.470 114.554 0.006 0.000 2.962 270 T HA -0.131 4.219 4.350 0.001 0.000 0.270 270 T C 1.689 176.399 174.700 0.015 0.000 1.088 270 T CA 1.602 63.709 62.100 0.012 0.000 1.127 270 T CB -0.542 68.329 68.868 0.007 0.000 0.883 270 T HN 0.184 nan 8.240 nan 0.000 0.493 271 T N 2.089 116.648 114.554 0.008 0.000 2.951 271 T HA 0.236 4.586 4.350 0.001 0.000 0.268 271 T C 0.820 175.525 174.700 0.009 0.000 1.073 271 T CA 0.295 62.399 62.100 0.007 0.000 1.134 271 T CB -0.452 68.416 68.868 0.001 0.000 0.884 271 T HN 0.383 nan 8.240 nan 0.000 0.479 272 L N 1.424 122.651 121.223 0.008 0.000 2.472 272 L HA 0.459 4.800 4.340 0.001 0.000 0.260 272 L C 1.060 177.934 176.870 0.007 0.000 1.209 272 L CA -0.745 54.095 54.840 0.001 0.000 0.817 272 L CB -0.175 41.882 42.059 -0.004 0.000 1.106 272 L HN 0.187 nan 8.230 nan 0.000 0.479 273 E N 0.385 120.569 120.200 -0.027 0.000 2.415 273 E HA -0.008 4.343 4.350 0.001 0.000 0.262 273 E C 0.381 176.940 176.600 -0.069 0.000 1.038 273 E CA 0.372 56.728 56.400 -0.073 0.000 0.921 273 E CB -0.238 29.372 29.700 -0.150 0.000 0.950 273 E HN 0.632 nan 8.360 nan 0.000 0.438 274 Y N -0.076 120.221 120.300 -0.004 0.000 2.224 274 Y HA 0.083 4.634 4.550 0.001 0.000 0.289 274 Y C 2.466 178.365 175.900 -0.001 0.000 1.146 274 Y CA 1.793 59.891 58.100 -0.003 0.000 1.182 274 Y CB -0.921 37.537 38.460 -0.003 0.000 0.983 274 Y HN 0.586 nan 8.280 nan 0.000 0.524 275 E N 1.912 121.927 120.200 -0.308 0.000 2.070 275 E HA -0.268 4.083 4.350 0.001 0.000 0.197 275 E C 2.228 178.801 176.600 -0.044 0.000 1.004 275 E CA 2.855 59.173 56.400 -0.136 0.000 0.805 275 E CB -1.192 28.375 29.700 -0.221 0.000 0.744 275 E HN 0.728 nan 8.360 nan 0.000 0.451 276 K N 0.550 120.913 120.400 -0.063 0.000 2.097 276 K HA -0.022 4.298 4.320 0.001 0.000 0.205 276 K C 2.368 178.972 176.600 0.008 0.000 1.050 276 K CA 1.358 57.629 56.287 -0.026 0.000 0.938 276 K CB -0.389 32.089 32.500 -0.036 0.000 0.718 276 K HN 0.482 nan 8.250 nan 0.000 0.442 277 R N 0.062 120.583 120.500 0.034 0.000 2.062 277 R HA -0.073 4.268 4.340 0.001 0.000 0.229 277 R C 2.124 178.460 176.300 0.061 0.000 1.128 277 R CA 1.173 57.304 56.100 0.052 0.000 0.960 277 R CB -0.259 30.087 30.300 0.076 0.000 0.855 277 R HN 0.503 nan 8.270 nan 0.000 0.432 278 D N 0.728 121.181 120.400 0.089 0.000 2.106 278 D HA -0.191 4.449 4.640 0.001 0.000 0.191 278 D C 1.712 178.045 176.300 0.055 0.000 0.997 278 D CA 1.372 55.422 54.000 0.084 0.000 0.834 278 D CB 0.070 40.942 40.800 0.121 0.000 0.956 278 D HN 0.074 nan 8.370 nan 0.000 0.448 279 K N 0.071 120.495 120.400 0.041 0.000 2.063 279 K HA -0.136 4.184 4.320 0.001 0.000 0.208 279 K C 2.016 178.627 176.600 0.019 0.000 1.048 279 K CA 1.257 57.559 56.287 0.024 0.000 0.928 279 K CB -0.059 32.447 32.500 0.011 0.000 0.713 279 K HN 0.038 nan 8.250 nan 0.000 0.442 280 A N 0.940 123.772 122.820 0.019 0.000 1.930 280 A HA -0.123 4.198 4.320 0.001 0.000 0.217 280 A C 1.893 179.490 177.584 0.023 0.000 1.175 280 A CA 1.056 53.101 52.037 0.013 0.000 0.627 280 A CB -0.331 18.675 19.000 0.009 0.000 0.815 280 A HN 0.169 nan 8.150 nan 0.000 0.443 281 I N 0.244 120.841 120.570 0.045 0.000 2.315 281 I HA -0.129 4.041 4.170 0.001 0.000 0.248 281 I C 2.557 178.708 176.117 0.057 0.000 1.117 281 I CA 1.401 62.749 61.300 0.079 0.000 1.404 281 I CB -1.510 36.548 38.000 0.097 0.000 1.071 281 I HN 0.196 nan 8.210 nan 0.000 0.419 282 S N 0.469 116.192 115.700 0.038 0.000 2.348 282 S HA -0.213 4.258 4.470 0.001 0.000 0.221 282 S C 2.124 176.722 174.600 -0.004 0.000 1.033 282 S CA 1.421 59.634 58.200 0.022 0.000 1.010 282 S CB -0.204 63.011 63.200 0.025 0.000 0.891 282 S HN 0.285 nan 8.310 nan 0.000 0.442 283 R N 1.913 122.410 120.500 -0.005 0.000 2.091 283 R HA -0.024 4.316 4.340 0.001 0.000 0.238 283 R C 2.130 178.400 176.300 -0.050 0.000 1.136 283 R CA 1.679 57.769 56.100 -0.017 0.000 0.959 283 R CB -0.911 29.382 30.300 -0.012 0.000 0.856 283 R HN 0.339 nan 8.270 nan 0.000 0.437 284 A N 0.127 122.909 122.820 -0.064 0.000 1.902 284 A HA -0.193 4.127 4.320 0.001 0.000 0.217 284 A C 2.065 179.494 177.584 -0.258 0.000 1.181 284 A CA 1.826 53.781 52.037 -0.136 0.000 0.623 284 A CB -0.553 18.402 19.000 -0.074 0.000 0.818 284 A HN 0.514 nan 8.150 nan 0.000 0.443 285 E N -0.329 119.735 120.200 -0.226 0.000 2.051 285 E HA -0.178 4.172 4.350 0.001 0.000 0.192 285 E C 2.046 178.564 176.600 -0.138 0.000 0.991 285 E CA 1.358 57.609 56.400 -0.249 0.000 0.799 285 E CB -0.154 29.479 29.700 -0.111 0.000 0.748 285 E HN 0.708 nan 8.360 nan 0.000 0.449 286 E N 0.207 120.366 120.200 -0.068 0.000 2.086 286 E HA -0.248 4.103 4.350 0.001 0.000 0.200 286 E C 2.128 178.734 176.600 0.009 0.000 1.012 286 E CA 1.248 57.639 56.400 -0.015 0.000 0.812 286 E CB -0.204 29.498 29.700 0.004 0.000 0.743 286 E HN 0.288 nan 8.360 nan 0.000 0.453 287 I N 0.578 121.132 120.570 -0.025 0.000 2.286 287 I HA -0.290 3.880 4.170 0.001 0.000 0.248 287 I C 2.513 178.645 176.117 0.025 0.000 1.115 287 I CA 0.868 62.177 61.300 0.014 0.000 1.392 287 I CB -0.103 37.827 38.000 -0.116 0.000 1.065 287 I HN 0.192 nan 8.210 nan 0.000 0.418 288 M N -0.137 119.385 119.600 -0.130 0.000 2.086 288 M HA -0.208 4.273 4.480 0.001 0.000 0.261 288 M C 2.640 178.969 176.300 0.049 0.000 1.067 288 M CA 1.974 57.195 55.300 -0.131 0.000 1.116 288 M CB -0.781 31.652 32.600 -0.279 0.000 1.348 288 M HN 0.346 nan 8.290 nan 0.000 0.407 289 A N 0.002 122.840 122.820 0.030 0.000 1.865 289 A HA -0.245 4.076 4.320 0.001 0.000 0.217 289 A C 1.984 179.630 177.584 0.104 0.000 1.191 289 A CA 1.825 53.900 52.037 0.063 0.000 0.623 289 A CB -0.941 18.080 19.000 0.034 0.000 0.826 289 A HN 0.577 nan 8.150 nan 0.000 0.444 290 Q N -2.108 117.764 119.800 0.120 0.000 2.135 290 Q HA -0.156 4.185 4.340 0.001 0.000 0.204 290 Q C 1.046 177.016 176.000 -0.051 0.000 0.981 290 Q CA 1.640 57.471 55.803 0.047 0.000 0.856 290 Q CB -0.144 28.643 28.738 0.083 0.000 0.902 290 Q HN 0.751 nan 8.270 nan 0.000 0.425 291 F N -1.209 118.779 119.950 0.063 0.000 2.678 291 F HA 0.109 4.636 4.527 0.001 0.000 0.305 291 F C 1.167 177.166 175.800 0.332 0.000 1.090 291 F CA -0.114 57.915 58.000 0.048 0.000 1.272 291 F CB 0.758 39.757 39.000 -0.002 0.000 1.060 291 F HN -0.115 nan 8.300 nan 0.000 0.576 292 S N 0.623 116.567 115.700 0.407 0.000 2.667 292 S HA 0.326 4.796 4.470 0.001 0.000 0.251 292 S C -0.086 174.668 174.600 0.257 0.000 1.075 292 S CA -0.507 57.896 58.200 0.339 0.000 1.130 292 S CB -0.948 62.403 63.200 0.251 0.000 0.795 292 S HN 0.510 nan 8.310 nan 0.000 0.462 293 Q N -0.621 119.364 119.800 0.309 0.000 2.426 293 Q HA 0.579 4.920 4.340 0.001 0.000 0.278 293 Q C -2.057 174.128 176.000 0.309 0.000 1.007 293 Q CA -1.095 54.849 55.803 0.234 0.000 0.850 293 Q CB 0.950 29.774 28.738 0.143 0.000 1.427 293 Q HN 0.273 nan 8.270 nan 0.000 0.391 294 Y N 1.327 121.639 120.300 0.021 0.000 2.386 294 Y HA 0.550 5.101 4.550 0.001 0.000 0.334 294 Y C -2.572 173.265 175.900 -0.105 0.000 1.002 294 Y CA -1.779 56.248 58.100 -0.121 0.000 1.068 294 Y CB 1.893 40.246 38.460 -0.178 0.000 1.203 294 Y HN 0.684 nan 8.280 nan 0.000 0.443 295 P HA 0.245 nan 4.420 nan 0.000 0.274 295 P C -1.080 175.897 177.300 -0.538 0.000 1.237 295 P CA -0.107 62.270 63.100 -1.205 0.000 0.793 295 P CB 0.527 31.755 31.700 -0.787 0.000 0.977 296 F N 0.254 119.961 119.950 -0.405 0.000 2.538 296 F HA -0.003 4.524 4.527 0.001 0.000 0.371 296 F C 1.375 176.994 175.800 -0.302 0.000 1.087 296 F CA -0.436 57.358 58.000 -0.344 0.000 1.250 296 F CB 0.240 38.948 39.000 -0.486 0.000 1.110 296 F HN 0.274 nan 8.300 nan 0.000 0.570 297 D N 5.113 125.474 120.400 -0.064 0.000 2.600 297 D HA 0.068 4.708 4.640 0.001 0.000 0.226 297 D C 0.535 176.784 176.300 -0.085 0.000 1.119 297 D CA 0.195 54.152 54.000 -0.071 0.000 1.051 297 D CB -0.124 40.649 40.800 -0.046 0.000 1.106 297 D HN 0.439 nan 8.370 nan 0.000 0.491 298 L N 1.596 122.786 121.223 -0.056 0.000 2.801 298 L HA 0.172 4.512 4.340 0.001 0.000 0.250 298 L C 1.789 178.664 176.870 0.009 0.000 1.222 298 L CA 0.246 55.078 54.840 -0.014 0.000 1.054 298 L CB -0.524 41.556 42.059 0.035 0.000 1.330 298 L HN 0.375 nan 8.230 nan 0.000 0.426 299 E N -0.437 119.762 120.200 -0.002 0.000 2.500 299 E HA 0.170 4.520 4.350 0.001 0.000 0.217 299 E C 1.147 177.752 176.600 0.009 0.000 0.848 299 E CA 0.470 56.873 56.400 0.005 0.000 1.217 299 E CB 0.190 29.888 29.700 -0.003 0.000 1.217 299 E HN 0.339 nan 8.360 nan 0.000 0.573 300 K N 1.493 121.896 120.400 0.006 0.000 2.437 300 K HA 0.519 4.840 4.320 0.001 0.000 0.277 300 K C 0.382 176.995 176.600 0.023 0.000 1.073 300 K CA 0.555 56.850 56.287 0.013 0.000 1.105 300 K CB -1.537 30.971 32.500 0.013 0.000 0.881 300 K HN 0.937 nan 8.250 nan 0.000 0.475 301 E N 1.462 121.675 120.200 0.021 0.000 2.373 301 E HA 0.394 4.745 4.350 0.001 0.000 0.267 301 E C 0.488 177.103 176.600 0.024 0.000 1.032 301 E CA 0.133 56.547 56.400 0.024 0.000 0.889 301 E CB 0.800 30.511 29.700 0.019 0.000 0.984 301 E HN 0.974 nan 8.360 nan 0.000 0.425 302 T N -0.500 114.070 114.554 0.027 0.000 2.882 302 T HA 0.496 4.847 4.350 0.001 0.000 0.287 302 T C 0.794 175.506 174.700 0.019 0.000 0.992 302 T CA 0.609 62.723 62.100 0.024 0.000 1.076 302 T CB 1.049 69.934 68.868 0.027 0.000 0.961 302 T HN 0.747 nan 8.240 nan 0.000 0.490 303 E N 3.576 123.786 120.200 0.017 0.000 2.465 303 E HA 0.311 4.661 4.350 0.001 0.000 0.195 303 E C 1.517 178.124 176.600 0.012 0.000 1.028 303 E CA 0.062 56.471 56.400 0.014 0.000 0.899 303 E CB -0.486 29.222 29.700 0.013 0.000 1.032 303 E HN 0.817 nan 8.360 nan 0.000 0.468 304 L N -1.156 120.074 121.223 0.013 0.000 2.567 304 L HA 0.372 4.713 4.340 0.001 0.000 0.225 304 L C 1.883 178.758 176.870 0.008 0.000 1.119 304 L CA 0.437 55.283 54.840 0.010 0.000 0.871 304 L CB 0.326 42.392 42.059 0.011 0.000 1.036 304 L HN 0.400 nan 8.230 nan 0.000 0.459 305 G N 0.845 109.651 108.800 0.009 0.000 2.249 305 G HA2 -0.226 3.734 3.960 0.001 0.000 0.273 305 G HA3 -0.226 3.734 3.960 0.001 0.000 0.273 305 G C -0.126 174.778 174.900 0.006 0.000 1.036 305 G CA 0.269 45.374 45.100 0.008 0.000 0.824 305 G HN 0.150 nan 8.290 nan 0.000 0.504 306 V N 0.112 120.030 119.914 0.008 0.000 2.709 306 V HA 0.665 4.786 4.120 0.001 0.000 0.308 306 V C 1.305 177.405 176.094 0.010 0.000 1.062 306 V CA 0.359 62.662 62.300 0.005 0.000 0.901 306 V CB 1.759 33.584 31.823 0.002 0.000 1.003 306 V HN 1.785 nan 8.190 nan 0.000 0.425 307 S N 1.794 117.499 115.700 0.008 0.000 3.405 307 S HA -0.201 4.269 4.470 0.001 0.000 0.378 307 S C 1.123 175.739 174.600 0.027 0.000 1.012 307 S CA 0.821 59.030 58.200 0.015 0.000 1.144 307 S CB -1.906 61.300 63.200 0.011 0.000 0.903 307 S HN 0.915 nan 8.310 nan 0.000 0.470 308 V N 1.750 121.679 119.914 0.024 0.000 2.511 308 V HA -0.327 3.794 4.120 0.001 0.000 0.257 308 V C 2.300 178.416 176.094 0.037 0.000 1.088 308 V CA 2.573 64.890 62.300 0.028 0.000 1.098 308 V CB -1.110 30.726 31.823 0.022 0.000 0.674 308 V HN 1.100 nan 8.190 nan 0.000 0.470 309 N N -0.883 117.840 118.700 0.039 0.000 2.370 309 N HA 0.051 4.791 4.740 0.001 0.000 0.198 309 N C 1.657 177.205 175.510 0.064 0.000 1.156 309 N CA 0.034 53.112 53.050 0.048 0.000 0.839 309 N CB -0.020 38.493 38.487 0.044 0.000 0.989 309 N HN 0.453 nan 8.380 nan 0.000 0.468 310 L N 0.538 121.803 121.223 0.070 0.000 1.994 310 L HA -0.197 4.143 4.340 0.001 0.000 0.208 310 L C 1.628 178.575 176.870 0.129 0.000 1.071 310 L CA 1.463 56.359 54.840 0.094 0.000 0.745 310 L CB -0.429 41.686 42.059 0.094 0.000 0.892 310 L HN 0.328 nan 8.230 nan 0.000 0.431 311 N N 0.689 119.462 118.700 0.122 0.000 2.036 311 N HA -0.250 4.491 4.740 0.001 0.000 0.195 311 N C 1.957 177.534 175.510 0.112 0.000 1.037 311 N CA 2.354 55.478 53.050 0.123 0.000 0.855 311 N CB -0.690 37.849 38.487 0.086 0.000 1.033 311 N HN 0.335 nan 8.380 nan 0.000 0.423 312 K N 1.980 122.433 120.400 0.087 0.000 2.044 312 K HA -0.149 4.171 4.320 0.001 0.000 0.210 312 K C 1.882 178.537 176.600 0.092 0.000 1.049 312 K CA 1.657 57.990 56.287 0.078 0.000 0.927 312 K CB -0.794 31.742 32.500 0.061 0.000 0.713 312 K HN 0.358 nan 8.250 nan 0.000 0.443 313 E N 0.272 120.533 120.200 0.101 0.000 2.152 313 E HA -0.053 4.298 4.350 0.001 0.000 0.192 313 E C 2.201 178.885 176.600 0.139 0.000 0.983 313 E CA 1.116 57.581 56.400 0.109 0.000 0.818 313 E CB -0.337 29.426 29.700 0.105 0.000 0.758 313 E HN 0.343 nan 8.360 nan 0.000 0.467 314 V N 1.639 121.657 119.914 0.173 0.000 2.307 314 V HA -0.233 3.887 4.120 0.001 0.000 0.245 314 V C 2.458 178.691 176.094 0.231 0.000 1.045 314 V CA 1.683 64.125 62.300 0.237 0.000 1.024 314 V CB -0.409 31.608 31.823 0.322 0.000 0.651 314 V HN 0.154 nan 8.190 nan 0.000 0.449 315 K N 0.246 120.757 120.400 0.185 0.000 2.015 315 K HA -0.297 4.023 4.320 0.001 0.000 0.216 315 K C 2.415 179.089 176.600 0.124 0.000 1.052 315 K CA 2.628 59.002 56.287 0.145 0.000 0.937 315 K CB -0.476 32.086 32.500 0.104 0.000 0.719 315 K HN 0.608 nan 8.250 nan 0.000 0.446 316 E N 0.996 121.259 120.200 0.104 0.000 2.085 316 E HA -0.297 4.053 4.350 0.001 0.000 0.194 316 E C 1.789 178.437 176.600 0.080 0.000 0.994 316 E CA 1.919 58.366 56.400 0.079 0.000 0.801 316 E CB -0.711 29.029 29.700 0.067 0.000 0.743 316 E HN 0.646 nan 8.360 nan 0.000 0.453 317 E N -0.439 119.828 120.200 0.113 0.000 2.051 317 E HA -0.128 4.222 4.350 0.001 0.000 0.192 317 E C 2.244 178.909 176.600 0.109 0.000 0.991 317 E CA 1.227 57.689 56.400 0.103 0.000 0.799 317 E CB -0.214 29.589 29.700 0.171 0.000 0.748 317 E HN 0.633 nan 8.360 nan 0.000 0.449 318 I N 0.951 121.643 120.570 0.203 0.000 2.163 318 I HA -0.242 3.929 4.170 0.001 0.000 0.240 318 I C 2.968 179.170 176.117 0.141 0.000 1.081 318 I CA 1.610 63.057 61.300 0.244 0.000 1.353 318 I CB -0.823 37.347 38.000 0.283 0.000 1.054 318 I HN 0.303 nan 8.210 nan 0.000 0.407 319 E N 1.195 121.456 120.200 0.103 0.000 2.086 319 E HA -0.298 4.053 4.350 0.001 0.000 0.200 319 E C 1.718 178.342 176.600 0.039 0.000 1.012 319 E CA 2.009 58.448 56.400 0.065 0.000 0.812 319 E CB -1.188 28.542 29.700 0.050 0.000 0.743 319 E HN 0.518 nan 8.360 nan 0.000 0.453 320 N N 0.824 119.535 118.700 0.020 0.000 2.609 320 N HA -0.065 4.676 4.740 0.001 0.000 0.190 320 N C -0.045 175.436 175.510 -0.048 0.000 1.157 320 N CA 0.714 53.754 53.050 -0.017 0.000 0.918 320 N CB 0.102 38.570 38.487 -0.032 0.000 0.978 320 N HN 0.327 nan 8.380 nan 0.000 0.448 321 N N 0.241 118.927 118.700 -0.024 0.000 2.732 321 N HA 0.205 4.945 4.740 0.001 0.000 0.247 321 N C -3.005 172.602 175.510 0.161 0.000 1.305 321 N CA -0.991 52.040 53.050 -0.031 0.000 0.762 321 N CB 1.676 39.952 38.487 -0.352 0.000 1.361 321 N HN -0.066 nan 8.380 nan 0.000 0.545 322 P HA 0.478 nan 4.420 nan 0.000 0.285 322 P C 0.311 177.594 177.300 -0.028 0.000 1.280 322 P CA 0.019 63.172 63.100 0.088 0.000 0.862 322 P CB 1.138 32.855 31.700 0.028 0.000 1.153 323 G N 0.678 109.459 108.800 -0.031 0.000 2.272 323 G HA2 -0.238 3.723 3.960 0.001 0.000 0.280 323 G HA3 -0.238 3.723 3.960 0.001 0.000 0.280 323 G C 0.020 174.764 174.900 -0.261 0.000 1.067 323 G CA 0.225 45.244 45.100 -0.136 0.000 0.902 323 G HN 0.771 nan 8.290 nan 0.000 0.500 324 H N -1.359 117.777 119.070 0.111 0.000 2.649 324 H HA 0.284 4.841 4.556 0.001 0.000 0.258 324 H C 1.397 176.740 175.328 0.025 0.000 1.165 324 H CA 0.070 56.181 56.048 0.104 0.000 1.006 324 H CB 0.610 30.526 29.762 0.258 0.000 1.743 324 H HN 0.358 nan 8.280 nan 0.000 0.609 325 D N 0.487 120.948 120.400 0.102 0.000 2.149 325 D HA -0.108 4.533 4.640 0.001 0.000 0.201 325 D C 1.681 177.890 176.300 -0.151 0.000 0.972 325 D CA 0.775 54.806 54.000 0.051 0.000 0.835 325 D CB 0.197 41.108 40.800 0.185 0.000 0.966 325 D HN 0.353 nan 8.370 nan 0.000 0.476 326 L N 0.293 121.472 121.223 -0.072 0.000 2.353 326 L HA -0.184 4.157 4.340 0.001 0.000 0.220 326 L C 2.055 178.840 176.870 -0.142 0.000 1.133 326 L CA 1.109 55.886 54.840 -0.104 0.000 0.798 326 L CB -0.321 41.711 42.059 -0.044 0.000 0.922 326 L HN 0.107 nan 8.230 nan 0.000 0.445 327 Q N -0.479 119.250 119.800 -0.118 0.000 2.178 327 Q HA -0.021 4.319 4.340 0.001 0.000 0.195 327 Q C 2.364 178.208 176.000 -0.261 0.000 0.960 327 Q CA 0.619 56.338 55.803 -0.141 0.000 0.843 327 Q CB -0.030 28.677 28.738 -0.052 0.000 0.927 327 Q HN 0.389 nan 8.270 nan 0.000 0.487 328 L N 1.182 122.221 121.223 -0.307 0.000 2.051 328 L HA -0.291 4.049 4.340 0.001 0.000 0.214 328 L C 2.478 178.982 176.870 -0.610 0.000 1.076 328 L CA 1.529 56.133 54.840 -0.395 0.000 0.758 328 L CB -0.462 41.423 42.059 -0.291 0.000 0.890 328 L HN 0.393 nan 8.230 nan 0.000 0.433 329 E N -0.044 119.592 120.200 -0.940 0.000 2.085 329 E HA -0.209 4.141 4.350 0.001 0.000 0.194 329 E C 2.204 178.579 176.600 -0.374 0.000 0.994 329 E CA 1.598 57.472 56.400 -0.877 0.000 0.801 329 E CB 0.108 29.385 29.700 -0.705 0.000 0.743 329 E HN 0.294 nan 8.360 nan 0.000 0.453 330 V N 1.400 121.145 119.914 -0.283 0.000 2.282 330 V HA -0.317 3.804 4.120 0.001 0.000 0.249 330 V C 2.389 178.365 176.094 -0.196 0.000 1.057 330 V CA 1.950 64.140 62.300 -0.184 0.000 1.032 330 V CB -0.496 31.234 31.823 -0.154 0.000 0.645 330 V HN 0.362 nan 8.190 nan 0.000 0.447 331 I N 0.387 120.806 120.570 -0.252 0.000 2.208 331 I HA -0.295 3.875 4.170 0.001 0.000 0.245 331 I C 2.656 178.549 176.117 -0.373 0.000 1.097 331 I CA 1.561 62.648 61.300 -0.355 0.000 1.363 331 I CB -0.588 37.171 38.000 -0.402 0.000 1.051 331 I HN 0.322 nan 8.210 nan 0.000 0.413 332 A N 0.909 123.652 122.820 -0.129 0.000 1.902 332 A HA -0.133 4.187 4.320 0.001 0.000 0.217 332 A C 2.440 180.061 177.584 0.063 0.000 1.181 332 A CA 1.880 53.975 52.037 0.098 0.000 0.623 332 A CB -1.438 17.726 19.000 0.273 0.000 0.818 332 A HN 0.462 nan 8.150 nan 0.000 0.443 333 G N -0.262 108.528 108.800 -0.017 0.000 2.514 333 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 333 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 333 G C 1.534 176.408 174.900 -0.044 0.000 1.198 333 G CA 1.553 46.648 45.100 -0.010 0.000 0.780 333 G HN 0.359 nan 8.290 nan 0.000 0.565 334 V N 0.435 120.264 119.914 -0.142 0.000 2.392 334 V HA -0.167 3.953 4.120 0.001 0.000 0.249 334 V C 2.516 178.378 176.094 -0.386 0.000 1.059 334 V CA 1.712 63.820 62.300 -0.319 0.000 1.051 334 V CB -0.684 30.916 31.823 -0.371 0.000 0.658 334 V HN 0.435 nan 8.190 nan 0.000 0.455 335 F N 0.157 119.919 119.950 -0.313 0.000 2.171 335 F HA -0.222 4.305 4.527 0.001 0.000 0.300 335 F C 2.629 178.414 175.800 -0.025 0.000 1.090 335 F CA 1.546 59.471 58.000 -0.125 0.000 1.293 335 F CB -0.029 39.003 39.000 0.052 0.000 1.013 335 F HN 0.232 nan 8.300 nan 0.000 0.486 336 E N 0.471 120.778 120.200 0.178 0.000 2.058 336 E HA -0.199 4.152 4.350 0.001 0.000 0.194 336 E C 2.171 178.840 176.600 0.116 0.000 0.997 336 E CA 1.475 57.957 56.400 0.137 0.000 0.801 336 E CB -0.043 29.725 29.700 0.113 0.000 0.746 336 E HN 0.150 nan 8.360 nan 0.000 0.450 337 V N 0.652 120.599 119.914 0.055 0.000 2.343 337 V HA -0.252 3.869 4.120 0.001 0.000 0.247 337 V C 2.063 178.311 176.094 0.257 0.000 1.051 337 V CA 1.822 64.189 62.300 0.112 0.000 1.036 337 V CB -0.661 31.190 31.823 0.046 0.000 0.654 337 V HN 0.352 nan 8.190 nan 0.000 0.451 338 F N 0.139 120.202 119.950 0.189 0.000 2.216 338 F HA -0.176 4.351 4.527 0.001 0.000 0.300 338 F C 2.661 178.552 175.800 0.151 0.000 1.085 338 F CA 0.980 59.077 58.000 0.162 0.000 1.326 338 F CB -0.311 38.749 39.000 0.100 0.000 1.027 338 F HN 0.110 nan 8.300 nan 0.000 0.497 339 S N -0.059 115.816 115.700 0.291 0.000 2.399 339 S HA -0.134 4.336 4.470 0.001 0.000 0.231 339 S C 1.729 176.443 174.600 0.189 0.000 1.022 339 S CA 1.042 59.362 58.200 0.200 0.000 0.983 339 S CB -0.217 63.063 63.200 0.133 0.000 0.803 339 S HN 0.368 nan 8.310 nan 0.000 0.480 340 R N 0.002 120.609 120.500 0.177 0.000 2.312 340 R HA 0.321 4.661 4.340 0.001 0.000 0.205 340 R C 1.798 178.156 176.300 0.096 0.000 0.904 340 R CA -0.040 56.133 56.100 0.123 0.000 1.052 340 R CB -0.138 30.227 30.300 0.109 0.000 1.014 340 R HN 0.364 nan 8.270 nan 0.000 0.503 341 M N 1.602 121.281 119.600 0.133 0.000 2.426 341 M HA -0.173 4.307 4.480 0.001 0.000 0.261 341 M C 0.740 177.024 176.300 -0.025 0.000 1.068 341 M CA 1.414 56.743 55.300 0.048 0.000 1.066 341 M CB -0.216 32.460 32.600 0.127 0.000 1.399 341 M HN 0.150 nan 8.290 nan 0.000 0.449 342 D N 0.263 120.668 120.400 0.008 0.000 2.357 342 D HA -0.209 4.432 4.640 0.001 0.000 0.216 342 D C 1.317 177.596 176.300 -0.034 0.000 0.973 342 D CA 1.123 55.111 54.000 -0.019 0.000 0.912 342 D CB -0.411 40.394 40.800 0.009 0.000 0.900 342 D HN 0.512 nan 8.370 nan 0.000 0.501 343 M N 0.312 119.889 119.600 -0.039 0.000 2.494 343 M HA 0.167 4.648 4.480 0.001 0.000 0.232 343 M C 0.847 177.095 176.300 -0.087 0.000 1.137 343 M CA 0.046 55.318 55.300 -0.047 0.000 1.012 343 M CB 0.508 33.094 32.600 -0.023 0.000 1.567 343 M HN -0.075 nan 8.290 nan 0.000 0.486 344 L N 0.000 121.144 121.223 -0.132 0.000 2.949 344 L HA 0.000 4.340 4.340 0.001 0.000 0.249 344 L CA 0.000 54.738 54.840 -0.170 0.000 0.813 344 L CB 0.000 41.899 42.059 -0.266 0.000 0.961 344 L HN 0.000 nan 8.230 nan 0.000 0.502