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 3osl_1_C DATA FIRST_RESID 118 DATA SEQUENCE SYYEQYHSLN EIYSWIEVMT ERYPDMVEKI HIGSSYEKYP LYVLKVSKXX DATA SEQUENCE XXXKNAMWID cGIHAREWIS PAFcLWFVGS VTYYYGKXXX XXNLLKHMDF DATA SEQUENCE YIMPVVNVDG YDYTWKKDRM WRKNRSLHEK NAcVGTDLNR NFASKHWcGE DATA SEQUENCE GASSSScSEI YcGTYPESEP EVKAVADFLR RNIKHIKAYI SMHSYSQKIV DATA SEQUENCE FPYSYSRSRS KDHEELSLVA REAVFAMENI HRNIRYTHGS GSESLYLAPG DATA SEQUENCE GSDDWIYDLG IKYSFTFELR DKGKYGFLLP ESYIRPTCSE ALVAVAKIAS DATA SEQUENCE HVVKNV 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 118 S HA 0.000 nan 4.470 nan 0.000 0.327 118 S C 0.000 174.664 174.600 0.107 0.000 1.055 118 S CA 0.000 58.253 58.200 0.088 0.000 1.107 118 S CB 0.000 63.237 63.200 0.062 0.000 0.593 119 Y N 1.842 122.133 120.300 -0.016 0.000 2.114 119 Y HA -0.160 4.388 4.550 -0.003 0.000 0.282 119 Y C 1.562 177.422 175.900 -0.067 0.000 1.165 119 Y CA 2.527 60.575 58.100 -0.086 0.000 1.148 119 Y CB -0.271 37.994 38.460 -0.325 0.000 0.972 119 Y HN 0.521 nan 8.280 nan 0.000 0.504 120 Y N 0.139 120.569 120.300 0.216 0.000 2.578 120 Y HA 0.028 4.576 4.550 -0.003 0.000 0.297 120 Y C 1.364 177.399 175.900 0.225 0.000 1.176 120 Y CA 0.783 58.987 58.100 0.174 0.000 1.315 120 Y CB -0.128 38.338 38.460 0.009 0.000 1.031 120 Y HN 0.227 nan 8.280 nan 0.000 0.524 121 E N 0.074 120.400 120.200 0.209 0.000 2.437 121 E HA 0.112 4.461 4.350 -0.003 0.000 0.195 121 E C -0.253 176.267 176.600 -0.133 0.000 1.029 121 E CA 0.009 56.468 56.400 0.099 0.000 0.948 121 E CB 0.242 30.012 29.700 0.118 0.000 1.082 121 E HN 0.478 nan 8.360 nan 0.000 0.456 122 Q N -0.222 119.421 119.800 -0.262 0.000 2.421 122 Q HA 0.351 4.690 4.340 -0.003 0.000 0.280 122 Q C -1.230 174.390 176.000 -0.632 0.000 1.085 122 Q CA -0.959 54.573 55.803 -0.452 0.000 0.807 122 Q CB 1.636 30.108 28.738 -0.443 0.000 1.405 122 Q HN 0.092 nan 8.270 nan 0.000 0.419 123 Y N 0.861 121.008 120.300 -0.254 0.000 2.309 123 Y HA 0.220 4.768 4.550 -0.003 0.000 0.327 123 Y C 0.301 176.002 175.900 -0.331 0.000 1.172 123 Y CA 0.090 58.104 58.100 -0.144 0.000 1.280 123 Y CB 0.682 39.215 38.460 0.122 0.000 1.234 123 Y HN 0.391 nan 8.280 nan 0.000 0.512 124 H N 0.125 119.303 119.070 0.181 0.000 2.572 124 H HA 0.327 4.881 4.556 -0.003 0.000 0.359 124 H C -0.182 174.828 175.328 -0.530 0.000 1.134 124 H CA -0.832 55.126 56.048 -0.150 0.000 1.187 124 H CB 1.988 31.572 29.762 -0.297 0.000 1.597 124 H HN 0.704 nan 8.280 nan 0.000 0.524 125 S N 1.364 116.474 115.700 -0.982 0.000 2.608 125 S HA -0.007 4.462 4.470 -0.003 0.000 0.261 125 S C 1.466 175.704 174.600 -0.605 0.000 1.314 125 S CA -0.624 56.656 58.200 -1.533 0.000 0.992 125 S CB 0.891 63.389 63.200 -1.170 0.000 0.935 125 S HN 0.515 nan 8.310 nan 0.000 0.564 126 L N 1.673 122.599 121.223 -0.495 0.000 2.012 126 L HA -0.131 4.207 4.340 -0.003 0.000 0.210 126 L C 2.132 178.905 176.870 -0.162 0.000 1.073 126 L CA 1.910 56.607 54.840 -0.238 0.000 0.748 126 L CB -1.491 40.469 42.059 -0.165 0.000 0.891 126 L HN 0.832 nan 8.230 nan 0.000 0.431 127 N N -0.737 117.896 118.700 -0.112 0.000 2.069 127 N HA -0.231 4.507 4.740 -0.003 0.000 0.191 127 N C 1.618 177.150 175.510 0.036 0.000 1.031 127 N CA 1.677 54.743 53.050 0.026 0.000 0.852 127 N CB -0.143 38.330 38.487 -0.024 0.000 1.018 127 N HN 0.555 nan 8.380 nan 0.000 0.423 128 E N 0.729 120.895 120.200 -0.056 0.000 2.106 128 E HA -0.093 4.255 4.350 -0.003 0.000 0.192 128 E C 2.014 178.636 176.600 0.038 0.000 0.984 128 E CA 0.618 57.018 56.400 -0.000 0.000 0.806 128 E CB 0.025 29.716 29.700 -0.014 0.000 0.750 128 E HN 0.398 nan 8.360 nan 0.000 0.458 129 I N 0.149 120.691 120.570 -0.046 0.000 2.315 129 I HA -0.263 3.905 4.170 -0.003 0.000 0.248 129 I C 1.879 178.048 176.117 0.086 0.000 1.117 129 I CA 1.113 62.403 61.300 -0.018 0.000 1.404 129 I CB -0.230 37.650 38.000 -0.201 0.000 1.071 129 I HN 0.142 nan 8.210 nan 0.000 0.419 130 Y N 0.551 120.895 120.300 0.072 0.000 2.181 130 Y HA -0.259 4.289 4.550 -0.003 0.000 0.288 130 Y C 2.941 178.865 175.900 0.040 0.000 1.146 130 Y CA 1.413 59.550 58.100 0.061 0.000 1.164 130 Y CB -0.283 38.198 38.460 0.035 0.000 0.982 130 Y HN 0.079 nan 8.280 nan 0.000 0.515 131 S N -0.740 115.083 115.700 0.205 0.000 2.370 131 S HA -0.256 4.212 4.470 -0.003 0.000 0.226 131 S C 1.533 176.188 174.600 0.093 0.000 1.033 131 S CA 1.469 59.735 58.200 0.110 0.000 1.011 131 S CB -0.661 62.591 63.200 0.087 0.000 0.852 131 S HN 0.683 nan 8.310 nan 0.000 0.457 132 W N 2.152 123.418 121.300 -0.057 0.000 2.358 132 W HA -0.027 4.631 4.660 -0.003 0.000 0.303 132 W C 1.655 178.135 176.519 -0.065 0.000 1.208 132 W CA 0.896 58.181 57.345 -0.100 0.000 1.274 132 W CB -0.422 28.987 29.460 -0.086 0.000 1.138 132 W HN 0.183 nan 8.180 nan 0.000 0.515 133 I N 0.781 121.323 120.570 -0.045 0.000 2.208 133 I HA -0.316 3.852 4.170 -0.003 0.000 0.245 133 I C 2.454 178.391 176.117 -0.300 0.000 1.097 133 I CA 1.532 62.666 61.300 -0.276 0.000 1.363 133 I CB -0.552 37.420 38.000 -0.047 0.000 1.051 133 I HN -0.034 nan 8.210 nan 0.000 0.413 134 E N 0.443 120.535 120.200 -0.180 0.000 2.051 134 E HA -0.163 4.186 4.350 -0.003 0.000 0.192 134 E C 2.433 178.914 176.600 -0.199 0.000 0.991 134 E CA 1.123 57.422 56.400 -0.169 0.000 0.799 134 E CB -0.585 29.054 29.700 -0.102 0.000 0.748 134 E HN 0.313 nan 8.360 nan 0.000 0.449 135 V N 1.583 121.366 119.914 -0.219 0.000 2.332 135 V HA -0.270 3.848 4.120 -0.003 0.000 0.248 135 V C 2.393 178.316 176.094 -0.285 0.000 1.055 135 V CA 1.575 63.736 62.300 -0.233 0.000 1.038 135 V CB -0.426 31.263 31.823 -0.223 0.000 0.651 135 V HN 0.257 nan 8.190 nan 0.000 0.450 136 M N 0.579 119.930 119.600 -0.415 0.000 2.159 136 M HA -0.117 4.362 4.480 -0.003 0.000 0.263 136 M C 2.437 178.638 176.300 -0.166 0.000 1.063 136 M CA 2.333 57.441 55.300 -0.321 0.000 1.110 136 M CB -1.834 30.379 32.600 -0.645 0.000 1.374 136 M HN 0.692 nan 8.290 nan 0.000 0.411 137 T N -2.333 112.096 114.554 -0.208 0.000 2.995 137 T HA -0.056 4.293 4.350 -0.003 0.000 0.269 137 T C 1.542 176.165 174.700 -0.128 0.000 1.091 137 T CA 1.123 63.141 62.100 -0.136 0.000 1.128 137 T CB -0.179 68.608 68.868 -0.135 0.000 0.891 137 T HN 0.474 nan 8.240 nan 0.000 0.492 138 E N 0.840 120.942 120.200 -0.163 0.000 2.086 138 E HA 0.096 4.445 4.350 -0.003 0.000 0.190 138 E C 2.645 179.111 176.600 -0.223 0.000 0.975 138 E CA 0.358 56.660 56.400 -0.164 0.000 0.813 138 E CB 0.018 29.625 29.700 -0.155 0.000 0.768 138 E HN 0.432 nan 8.360 nan 0.000 0.457 139 R N 0.016 120.319 120.500 -0.328 0.000 2.075 139 R HA -0.054 4.284 4.340 -0.003 0.000 0.232 139 R C 0.420 176.282 176.300 -0.731 0.000 1.126 139 R CA 1.024 56.759 56.100 -0.608 0.000 0.963 139 R CB 0.075 29.823 30.300 -0.919 0.000 0.858 139 R HN 0.216 nan 8.270 nan 0.000 0.435 140 Y N 0.041 120.257 120.300 -0.140 0.000 2.553 140 Y HA 0.258 4.806 4.550 -0.002 0.000 0.369 140 Y C -1.741 174.083 175.900 -0.126 0.000 0.964 140 Y CA -2.159 55.859 58.100 -0.136 0.000 1.156 140 Y CB 0.977 39.345 38.460 -0.152 0.000 1.218 140 Y HN 0.027 nan 8.280 nan 0.000 0.630 141 P HA -0.142 nan 4.420 nan 0.000 0.220 141 P C 0.389 177.673 177.300 -0.025 0.000 1.148 141 P CA 1.497 64.573 63.100 -0.039 0.000 0.803 141 P CB 0.539 32.204 31.700 -0.058 0.000 0.782 142 D N -1.513 118.872 120.400 -0.024 0.000 2.339 142 D HA 0.142 4.781 4.640 -0.003 0.000 0.217 142 D C 1.678 177.941 176.300 -0.061 0.000 1.050 142 D CA 0.605 54.582 54.000 -0.038 0.000 0.856 142 D CB 0.176 40.950 40.800 -0.042 0.000 0.922 142 D HN 0.296 nan 8.370 nan 0.000 0.518 143 M N -0.531 119.036 119.600 -0.055 0.000 2.379 143 M HA 0.113 4.591 4.480 -0.003 0.000 0.268 143 M C -0.094 176.160 176.300 -0.076 0.000 1.185 143 M CA 0.346 55.582 55.300 -0.108 0.000 1.121 143 M CB 2.197 34.687 32.600 -0.184 0.000 1.608 143 M HN -0.320 nan 8.290 nan 0.000 0.569 144 V N 1.319 121.209 119.914 -0.039 0.000 2.483 144 V HA 0.371 4.490 4.120 -0.003 0.000 0.297 144 V C -0.853 175.223 176.094 -0.030 0.000 1.027 144 V CA -0.711 61.562 62.300 -0.045 0.000 0.855 144 V CB 1.904 33.685 31.823 -0.070 0.000 0.995 144 V HN 0.167 nan 8.190 nan 0.000 0.424 145 E N 4.545 124.743 120.200 -0.003 0.000 2.222 145 E HA 0.521 4.869 4.350 -0.003 0.000 0.267 145 E C -0.786 175.844 176.600 0.049 0.000 0.884 145 E CA -0.867 55.549 56.400 0.027 0.000 0.764 145 E CB 1.859 31.602 29.700 0.072 0.000 1.169 145 E HN 0.769 nan 8.360 nan 0.000 0.413 146 K N 4.310 124.728 120.400 0.030 0.000 2.172 146 K HA 0.476 4.795 4.320 -0.003 0.000 0.276 146 K C -0.674 176.051 176.600 0.209 0.000 1.013 146 K CA -0.548 55.779 56.287 0.066 0.000 0.913 146 K CB 1.007 33.428 32.500 -0.130 0.000 1.055 146 K HN 0.371 nan 8.250 nan 0.000 0.461 147 I N 3.083 123.841 120.570 0.314 0.000 2.447 147 I HA 0.114 4.282 4.170 -0.003 0.000 0.287 147 I C -0.240 176.110 176.117 0.388 0.000 1.023 147 I CA -0.995 60.512 61.300 0.345 0.000 1.083 147 I CB 1.522 39.702 38.000 0.301 0.000 1.245 147 I HN 0.714 nan 8.210 nan 0.000 0.434 148 H N 7.529 126.768 119.070 0.280 0.000 2.819 148 H HA 0.222 4.776 4.556 -0.003 0.000 0.303 148 H C 0.433 175.778 175.328 0.028 0.000 1.058 148 H CA 0.495 56.533 56.048 -0.016 0.000 1.471 148 H CB 1.317 31.072 29.762 -0.012 0.000 1.480 148 H HN 0.755 nan 8.280 nan 0.000 0.517 149 I N 1.861 122.292 120.570 -0.232 0.000 4.181 149 I HA 0.478 4.647 4.170 -0.003 0.000 0.331 149 I C 0.704 176.799 176.117 -0.036 0.000 1.312 149 I CA 0.175 61.476 61.300 0.002 0.000 1.146 149 I CB 0.995 39.016 38.000 0.035 0.000 1.074 149 I HN 0.615 nan 8.210 nan 0.000 0.402 150 G N 0.507 109.117 108.800 -0.315 0.000 2.367 150 G HA2 0.403 4.361 3.960 -0.003 0.000 0.272 150 G HA3 0.403 4.361 3.960 -0.003 0.000 0.272 150 G C -1.562 173.233 174.900 -0.174 0.000 1.271 150 G CA -0.207 44.836 45.100 -0.095 0.000 0.893 150 G HN 0.100 nan 8.290 nan 0.000 0.485 151 S N -0.659 115.032 115.700 -0.015 0.000 2.549 151 S HA 0.772 5.240 4.470 -0.003 0.000 0.280 151 S C 0.276 174.908 174.600 0.053 0.000 1.109 151 S CA 0.052 58.264 58.200 0.020 0.000 0.905 151 S CB 1.605 64.834 63.200 0.047 0.000 1.081 151 S HN 1.644 nan 8.310 nan 0.000 0.477 152 S N 1.354 117.115 115.700 0.102 0.000 2.617 152 S HA 0.236 4.704 4.470 -0.003 0.000 0.259 152 S C 0.950 175.616 174.600 0.110 0.000 1.301 152 S CA -0.308 57.980 58.200 0.147 0.000 0.984 152 S CB -0.115 63.232 63.200 0.245 0.000 0.954 152 S HN 0.774 nan 8.310 nan 0.000 0.572 153 Y N 0.982 121.299 120.300 0.028 0.000 2.207 153 Y HA -0.124 4.424 4.550 -0.003 0.000 0.287 153 Y C 2.104 177.973 175.900 -0.053 0.000 1.156 153 Y CA 2.200 60.290 58.100 -0.016 0.000 1.182 153 Y CB -0.283 38.164 38.460 -0.022 0.000 0.979 153 Y HN 0.816 nan 8.280 nan 0.000 0.521 154 E N 0.274 120.477 120.200 0.006 0.000 2.494 154 E HA -0.053 4.295 4.350 -0.003 0.000 0.193 154 E C 0.075 176.434 176.600 -0.403 0.000 1.074 154 E CA 0.331 56.608 56.400 -0.204 0.000 0.867 154 E CB 0.192 29.818 29.700 -0.123 0.000 0.924 154 E HN 0.208 nan 8.360 nan 0.000 0.502 155 K N -0.800 119.450 120.400 -0.250 0.000 3.291 155 K HA -0.173 4.145 4.320 -0.003 0.000 0.290 155 K C -1.062 175.451 176.600 -0.144 0.000 1.235 155 K CA 0.702 56.877 56.287 -0.186 0.000 0.848 155 K CB -2.556 29.825 32.500 -0.199 0.000 1.295 155 K HN 0.204 nan 8.250 nan 0.000 0.497 156 Y N 1.662 121.998 120.300 0.060 0.000 2.304 156 Y HA 0.278 4.826 4.550 -0.003 0.000 0.327 156 Y C -1.440 174.507 175.900 0.078 0.000 1.209 156 Y CA -2.253 55.898 58.100 0.084 0.000 1.299 156 Y CB 0.151 38.729 38.460 0.196 0.000 1.249 156 Y HN -0.034 nan 8.280 nan 0.000 0.519 157 P HA 0.197 nan 4.420 nan 0.000 0.275 157 P C -1.048 176.228 177.300 -0.040 0.000 1.228 157 P CA -0.103 62.996 63.100 -0.002 0.000 0.786 157 P CB 1.180 32.879 31.700 -0.003 0.000 0.927 158 L N 3.677 124.666 121.223 -0.390 0.000 2.305 158 L HA 0.443 4.781 4.340 -0.003 0.000 0.284 158 L C -0.272 176.315 176.870 -0.472 0.000 1.013 158 L CA -0.762 53.938 54.840 -0.234 0.000 0.819 158 L CB 0.692 42.671 42.059 -0.132 0.000 1.227 158 L HN 0.373 nan 8.230 nan 0.000 0.417 159 Y N 1.969 122.283 120.300 0.022 0.000 2.446 159 Y HA 0.562 5.111 4.550 -0.002 0.000 0.345 159 Y C -0.022 175.864 175.900 -0.023 0.000 0.984 159 Y CA -0.899 57.212 58.100 0.018 0.000 1.058 159 Y CB 2.430 40.947 38.460 0.095 0.000 1.220 159 Y HN 0.162 nan 8.280 nan 0.000 0.455 160 V N 4.567 124.545 119.914 0.105 0.000 2.547 160 V HA 0.393 4.512 4.120 -0.003 0.000 0.299 160 V C -0.368 175.771 176.094 0.075 0.000 1.040 160 V CA -0.974 61.309 62.300 -0.029 0.000 0.913 160 V CB 1.754 33.425 31.823 -0.255 0.000 0.992 160 V HN 0.556 nan 8.190 nan 0.000 0.449 161 L N 4.205 125.456 121.223 0.048 0.000 2.282 161 L HA 0.522 4.860 4.340 -0.003 0.000 0.288 161 L C 0.152 177.088 176.870 0.109 0.000 1.033 161 L CA -0.371 54.509 54.840 0.066 0.000 0.807 161 L CB 1.188 43.258 42.059 0.019 0.000 1.209 161 L HN 0.574 nan 8.230 nan 0.000 0.423 162 K N 3.282 123.761 120.400 0.132 0.000 2.248 162 K HA 0.481 4.800 4.320 -0.003 0.000 0.281 162 K C -1.197 175.399 176.600 -0.006 0.000 1.054 162 K CA -0.480 55.830 56.287 0.039 0.000 0.903 162 K CB 1.192 33.747 32.500 0.092 0.000 1.077 162 K HN 0.369 nan 8.250 nan 0.000 0.474 163 V N 4.159 124.073 119.914 0.001 0.000 2.384 163 V HA 0.390 4.508 4.120 -0.003 0.000 0.287 163 V C -0.491 175.631 176.094 0.047 0.000 1.020 163 V CA -0.515 61.808 62.300 0.039 0.000 0.850 163 V CB 1.072 32.974 31.823 0.132 0.000 0.987 163 V HN 0.997 nan 8.190 nan 0.000 0.436 164 S N 3.503 119.182 115.700 -0.036 0.000 2.656 164 S HA 0.776 5.245 4.470 -0.003 0.000 0.273 164 S C -0.804 173.702 174.600 -0.156 0.000 1.168 164 S CA -1.262 56.906 58.200 -0.053 0.000 0.817 164 S CB 1.999 65.159 63.200 -0.067 0.000 1.146 164 S HN 0.614 nan 8.310 nan 0.000 0.475 172 N N 1.008 119.738 118.700 0.049 0.000 2.371 172 N HA 0.425 5.163 4.740 -0.003 0.000 0.243 172 N C -0.396 175.123 175.510 0.015 0.000 1.287 172 N CA 0.586 53.690 53.050 0.089 0.000 0.911 172 N CB 1.236 39.777 38.487 0.090 0.000 1.142 172 N HN 0.326 nan 8.380 nan 0.000 0.451 173 A N 0.409 123.272 122.820 0.072 0.000 2.515 173 A HA 0.672 4.990 4.320 -0.003 0.000 0.296 173 A C -0.879 176.745 177.584 0.066 0.000 1.094 173 A CA -0.680 51.358 52.037 0.002 0.000 0.718 173 A CB 1.630 20.740 19.000 0.183 0.000 1.307 173 A HN 0.659 nan 8.150 nan 0.000 0.408 174 M N 2.523 122.084 119.600 -0.066 0.000 2.321 174 M HA 0.481 4.960 4.480 -0.003 0.000 0.315 174 M C -1.528 174.999 176.300 0.377 0.000 1.052 174 M CA -0.502 54.892 55.300 0.157 0.000 0.936 174 M CB 1.296 33.947 32.600 0.085 0.000 1.639 174 M HN 0.847 nan 8.290 nan 0.000 0.433 175 W N 7.822 129.307 121.300 0.308 0.000 2.390 175 W HA 0.574 5.232 4.660 -0.002 0.000 0.312 175 W C -2.265 174.326 176.519 0.119 0.000 1.123 175 W CA -0.654 56.879 57.345 0.314 0.000 1.202 175 W CB 0.732 30.430 29.460 0.397 0.000 1.251 175 W HN 0.618 nan 8.180 nan 0.000 0.511 176 I N 5.934 126.288 120.570 -0.361 0.000 2.466 176 I HA 0.127 4.296 4.170 -0.003 0.000 0.289 176 I C -0.721 175.021 176.117 -0.625 0.000 1.026 176 I CA -0.653 60.437 61.300 -0.351 0.000 1.078 176 I CB 2.009 39.880 38.000 -0.214 0.000 1.249 176 I HN 0.351 nan 8.210 nan 0.000 0.429 177 D N 4.889 125.105 120.400 -0.307 0.000 2.269 177 D HA 0.693 5.331 4.640 -0.003 0.000 0.244 177 D C -0.903 175.388 176.300 -0.015 0.000 0.992 177 D CA -0.375 53.549 54.000 -0.125 0.000 0.894 177 D CB 1.894 42.871 40.800 0.296 0.000 1.248 177 D HN 0.363 nan 8.370 nan 0.000 0.468 178 c N 0.029 118.621 118.600 -0.014 0.000 2.971 178 c HA 0.873 5.442 4.570 -0.003 0.000 0.310 178 c C 1.089 175.169 174.090 -0.017 0.000 1.285 178 c CA -0.062 56.270 56.329 0.004 0.000 1.593 178 c CB 0.912 43.439 42.510 0.029 0.000 2.076 178 c HN 1.115 nan 8.230 nan 0.000 0.472 179 G N 0.889 109.680 108.800 -0.015 0.000 2.198 179 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.260 179 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.260 179 G C 0.500 175.422 174.900 0.038 0.000 1.025 179 G CA 0.614 45.718 45.100 0.006 0.000 0.769 179 G HN 0.932 nan 8.290 nan 0.000 0.507 180 I N -0.741 119.802 120.570 -0.045 0.000 2.286 180 I HA 0.034 4.203 4.170 -0.003 0.000 0.248 180 I C 1.169 177.270 176.117 -0.027 0.000 1.115 180 I CA 1.017 62.287 61.300 -0.050 0.000 1.392 180 I CB 0.117 38.033 38.000 -0.139 0.000 1.065 180 I HN 0.453 nan 8.210 nan 0.000 0.418 181 H N -0.684 118.434 119.070 0.081 0.000 2.504 181 H HA 0.408 4.962 4.556 -0.003 0.000 0.322 181 H C 1.006 176.442 175.328 0.180 0.000 1.055 181 H CA -0.139 55.980 56.048 0.118 0.000 1.231 181 H CB 1.698 31.523 29.762 0.106 0.000 1.417 181 H HN 0.180 nan 8.280 nan 0.000 0.472 182 A N 3.970 127.015 122.820 0.375 0.000 1.902 182 A HA -0.191 4.127 4.320 -0.003 0.000 0.217 182 A C 2.175 180.091 177.584 0.553 0.000 1.181 182 A CA 1.410 53.748 52.037 0.501 0.000 0.623 182 A CB -0.287 19.054 19.000 0.567 0.000 0.818 182 A HN 0.858 nan 8.150 nan 0.000 0.443 183 R N 0.268 120.925 120.500 0.261 0.000 2.316 183 R HA 0.029 4.367 4.340 -0.003 0.000 0.202 183 R C -0.291 176.056 176.300 0.079 0.000 1.029 183 R CA 0.854 56.974 56.100 0.034 0.000 1.018 183 R CB -0.355 29.756 30.300 -0.316 0.000 0.888 183 R HN 0.493 nan 8.270 nan 0.000 0.471 184 E N 1.107 121.479 120.200 0.286 0.000 1.979 184 E HA -0.018 4.330 4.350 -0.003 0.000 0.285 184 E C -0.298 176.594 176.600 0.487 0.000 1.188 184 E CA -0.510 56.119 56.400 0.381 0.000 1.214 184 E CB 0.038 29.959 29.700 0.369 0.000 1.210 184 E HN 0.345 nan 8.360 nan 0.000 0.477 185 W N 0.629 122.013 121.300 0.140 0.000 2.392 185 W HA -0.128 4.531 4.660 -0.003 0.000 0.279 185 W C 1.772 178.412 176.519 0.202 0.000 1.225 185 W CA 0.023 57.419 57.345 0.085 0.000 1.233 185 W CB -0.388 28.825 29.460 -0.413 0.000 1.122 185 W HN 0.441 nan 8.180 nan 0.000 0.561 186 I N -0.013 120.846 120.570 0.481 0.000 2.567 186 I HA -0.235 3.933 4.170 -0.003 0.000 0.257 186 I C 2.589 178.923 176.117 0.361 0.000 1.184 186 I CA 1.659 63.254 61.300 0.492 0.000 1.451 186 I CB -0.882 37.343 38.000 0.376 0.000 1.089 186 I HN -0.127 nan 8.210 nan 0.000 0.441 187 S N 0.942 116.828 115.700 0.309 0.000 2.344 187 S HA -0.039 4.430 4.470 -0.003 0.000 0.217 187 S C -0.120 174.596 174.600 0.194 0.000 1.033 187 S CA 1.701 60.035 58.200 0.224 0.000 1.017 187 S CB -1.287 62.013 63.200 0.167 0.000 0.941 187 S HN 0.267 nan 8.310 nan 0.000 0.430 188 P HA -0.009 nan 4.420 nan 0.000 0.217 188 P C 1.470 178.807 177.300 0.062 0.000 1.148 188 P CA 1.611 64.703 63.100 -0.013 0.000 0.828 188 P CB -0.286 31.261 31.700 -0.254 0.000 0.783 189 A N -1.146 121.796 122.820 0.203 0.000 1.940 189 A HA -0.233 4.086 4.320 -0.003 0.000 0.219 189 A C 2.093 179.812 177.584 0.225 0.000 1.176 189 A CA 1.509 53.684 52.037 0.229 0.000 0.631 189 A CB -1.850 17.344 19.000 0.323 0.000 0.814 189 A HN 0.163 nan 8.150 nan 0.000 0.446 190 F N 0.267 120.286 119.950 0.115 0.000 2.102 190 F HA -0.222 4.304 4.527 -0.002 0.000 0.298 190 F C 2.486 178.380 175.800 0.157 0.000 1.105 190 F CA 1.610 59.670 58.000 0.099 0.000 1.239 190 F CB -0.739 38.255 39.000 -0.009 0.000 0.991 190 F HN 0.294 nan 8.300 nan 0.000 0.474 191 c N 0.131 118.741 118.600 0.016 0.000 2.425 191 c HA -0.154 4.414 4.570 -0.003 0.000 0.277 191 c C 2.707 176.768 174.090 -0.047 0.000 1.280 191 c CA 0.826 57.109 56.329 -0.076 0.000 1.744 191 c CB -1.417 41.088 42.510 -0.009 0.000 1.989 191 c HN 0.492 nan 8.230 nan 0.000 0.491 192 L N -0.349 120.812 121.223 -0.103 0.000 2.017 192 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 192 L C 2.354 179.280 176.870 0.094 0.000 1.073 192 L CA 1.707 56.424 54.840 -0.205 0.000 0.745 192 L CB -0.985 40.825 42.059 -0.416 0.000 0.894 192 L HN 0.583 nan 8.230 nan 0.000 0.432 193 W N -0.486 120.732 121.300 -0.137 0.000 2.335 193 W HA -0.339 4.320 4.660 -0.002 0.000 0.311 193 W C 2.569 178.859 176.519 -0.381 0.000 1.213 193 W CA 1.854 59.036 57.345 -0.272 0.000 1.274 193 W CB -0.564 28.760 29.460 -0.226 0.000 1.148 193 W HN 0.242 nan 8.180 nan 0.000 0.498 194 F N 1.008 120.727 119.950 -0.385 0.000 2.069 194 F HA -0.286 4.240 4.527 -0.002 0.000 0.298 194 F C 2.277 177.908 175.800 -0.281 0.000 1.113 194 F CA 2.902 60.646 58.000 -0.426 0.000 1.214 194 F CB -0.869 37.775 39.000 -0.593 0.000 0.978 194 F HN -0.317 nan 8.300 nan 0.000 0.474 195 V N 0.511 120.511 119.914 0.143 0.000 2.343 195 V HA -0.242 3.877 4.120 -0.003 0.000 0.247 195 V C 2.758 178.787 176.094 -0.109 0.000 1.051 195 V CA 1.900 64.267 62.300 0.112 0.000 1.036 195 V CB -1.753 30.296 31.823 0.377 0.000 0.654 195 V HN 0.581 nan 8.190 nan 0.000 0.451 196 G N -0.976 107.734 108.800 -0.150 0.000 2.440 196 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.218 196 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.218 196 G C 1.935 176.504 174.900 -0.552 0.000 1.154 196 G CA 1.363 46.164 45.100 -0.498 0.000 0.767 196 G HN 0.491 nan 8.290 nan 0.000 0.552 197 S N -0.023 115.315 115.700 -0.603 0.000 2.355 197 S HA -0.135 4.333 4.470 -0.003 0.000 0.222 197 S C 2.641 177.102 174.600 -0.231 0.000 1.031 197 S CA 2.191 60.166 58.200 -0.375 0.000 0.993 197 S CB -0.478 62.463 63.200 -0.431 0.000 0.859 197 S HN 0.587 nan 8.310 nan 0.000 0.453 198 V N 0.864 120.522 119.914 -0.426 0.000 2.667 198 V HA -0.000 4.118 4.120 -0.003 0.000 0.252 198 V C 2.448 178.386 176.094 -0.260 0.000 1.065 198 V CA 1.975 64.061 62.300 -0.356 0.000 1.083 198 V CB -1.873 29.610 31.823 -0.567 0.000 0.692 198 V HN 0.729 nan 8.190 nan 0.000 0.468 199 T N -2.654 111.660 114.554 -0.399 0.000 2.851 199 T HA -0.151 4.197 4.350 -0.003 0.000 0.262 199 T C 1.921 176.328 174.700 -0.488 0.000 1.043 199 T CA 1.691 63.412 62.100 -0.630 0.000 1.140 199 T CB -0.784 67.337 68.868 -1.246 0.000 0.872 199 T HN 0.530 nan 8.240 nan 0.000 0.446 200 Y N 1.069 121.074 120.300 -0.491 0.000 2.163 200 Y HA 0.030 4.578 4.550 -0.003 0.000 0.288 200 Y C 1.716 177.333 175.900 -0.472 0.000 1.136 200 Y CA 1.085 58.901 58.100 -0.474 0.000 1.147 200 Y CB -0.168 37.891 38.460 -0.669 0.000 0.987 200 Y HN 0.238 nan 8.280 nan 0.000 0.509 201 Y N -1.807 118.483 120.300 -0.017 0.000 2.471 201 Y HA -0.017 4.531 4.550 -0.003 0.000 0.286 201 Y C -0.008 175.836 175.900 -0.094 0.000 1.188 201 Y CA -0.398 57.672 58.100 -0.051 0.000 1.286 201 Y CB -0.631 37.801 38.460 -0.047 0.000 1.072 201 Y HN 0.021 nan 8.280 nan 0.000 0.517 202 Y N 1.599 121.833 120.300 -0.110 0.000 2.677 202 Y HA 0.263 4.811 4.550 -0.003 0.000 0.335 202 Y C 1.246 177.092 175.900 -0.089 0.000 1.162 202 Y CA 0.458 58.495 58.100 -0.106 0.000 1.483 202 Y CB 0.082 38.456 38.460 -0.144 0.000 1.209 202 Y HN 0.371 nan 8.280 nan 0.000 0.528 203 G N 4.035 112.408 108.800 -0.711 0.000 2.176 203 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.252 203 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.252 203 G C 0.102 174.872 174.900 -0.217 0.000 1.024 203 G CA 0.324 45.135 45.100 -0.482 0.000 0.755 203 G HN 0.591 nan 8.290 nan 0.000 0.507 211 L N 1.468 122.758 121.223 0.112 0.000 2.043 211 L HA 0.059 4.397 4.340 -0.003 0.000 0.212 211 L C 2.307 179.399 176.870 0.369 0.000 1.075 211 L CA 1.527 56.497 54.840 0.218 0.000 0.752 211 L CB -0.282 41.813 42.059 0.061 0.000 0.891 211 L HN 0.218 nan 8.230 nan 0.000 0.432 212 L N -0.927 120.467 121.223 0.285 0.000 2.492 212 L HA -0.132 4.206 4.340 -0.003 0.000 0.223 212 L C 2.375 179.344 176.870 0.166 0.000 1.132 212 L CA 0.166 55.176 54.840 0.283 0.000 0.850 212 L CB -0.324 41.856 42.059 0.202 0.000 0.966 212 L HN 0.195 nan 8.230 nan 0.000 0.454 213 K N 0.891 121.356 120.400 0.108 0.000 2.034 213 K HA -0.223 4.096 4.320 -0.003 0.000 0.214 213 K C 0.986 177.415 176.600 -0.284 0.000 1.051 213 K CA 1.916 58.144 56.287 -0.098 0.000 0.931 213 K CB -0.118 32.292 32.500 -0.149 0.000 0.715 213 K HN 0.399 nan 8.250 nan 0.000 0.446 214 H N -1.908 117.211 119.070 0.081 0.000 2.649 214 H HA 0.400 4.954 4.556 -0.002 0.000 0.258 214 H C -0.927 174.409 175.328 0.014 0.000 1.165 214 H CA -0.292 55.782 56.048 0.043 0.000 1.006 214 H CB 0.635 30.418 29.762 0.035 0.000 1.743 214 H HN 0.063 nan 8.280 nan 0.000 0.609 215 M N 1.130 120.778 119.600 0.080 0.000 2.365 215 M HA 0.272 4.750 4.480 -0.003 0.000 0.287 215 M C -1.849 174.353 176.300 -0.164 0.000 1.154 215 M CA -0.802 54.443 55.300 -0.091 0.000 0.941 215 M CB 1.952 34.434 32.600 -0.197 0.000 1.704 215 M HN -0.048 nan 8.290 nan 0.000 0.479 216 D N 2.683 122.931 120.400 -0.253 0.000 2.340 216 D HA 0.547 5.186 4.640 -0.003 0.000 0.251 216 D C -1.370 174.629 176.300 -0.501 0.000 1.080 216 D CA 0.413 54.274 54.000 -0.232 0.000 0.971 216 D CB 1.048 41.704 40.800 -0.241 0.000 1.137 216 D HN 0.356 nan 8.370 nan 0.000 0.475 217 F N 0.253 120.127 119.950 -0.126 0.000 2.540 217 F HA 0.322 4.848 4.527 -0.003 0.000 0.317 217 F C -0.550 175.098 175.800 -0.254 0.000 1.104 217 F CA -0.952 56.993 58.000 -0.092 0.000 0.913 217 F CB 1.344 40.364 39.000 0.034 0.000 1.170 217 F HN 0.107 nan 8.300 nan 0.000 0.450 218 Y N 4.136 124.569 120.300 0.223 0.000 2.369 218 Y HA 0.504 5.052 4.550 -0.003 0.000 0.337 218 Y C -0.355 175.404 175.900 -0.234 0.000 0.961 218 Y CA -0.949 57.209 58.100 0.097 0.000 1.186 218 Y CB 0.821 39.496 38.460 0.357 0.000 1.139 218 Y HN 0.203 nan 8.280 nan 0.000 0.494 219 I N 5.337 125.831 120.570 -0.126 0.000 2.362 219 I HA 0.287 4.456 4.170 -0.003 0.000 0.289 219 I C -0.319 175.599 176.117 -0.332 0.000 0.994 219 I CA -0.897 60.231 61.300 -0.288 0.000 1.158 219 I CB 1.613 39.537 38.000 -0.126 0.000 1.315 219 I HN 0.570 nan 8.210 nan 0.000 0.451 220 M N 9.954 129.254 119.600 -0.500 0.000 2.131 220 M HA 0.340 4.819 4.480 -0.003 0.000 0.345 220 M C -1.875 174.335 176.300 -0.150 0.000 1.060 220 M CA -2.504 52.603 55.300 -0.320 0.000 1.011 220 M CB 1.492 33.852 32.600 -0.399 0.000 1.328 220 M HN 0.192 nan 8.290 nan 0.000 0.396 221 P HA -0.012 nan 4.420 nan 0.000 0.221 221 P C -0.061 177.166 177.300 -0.122 0.000 1.150 221 P CA 0.730 63.794 63.100 -0.060 0.000 0.800 221 P CB 0.468 32.177 31.700 0.015 0.000 0.787 222 V N 0.285 120.127 119.914 -0.119 0.000 2.498 222 V HA 0.082 4.200 4.120 -0.003 0.000 0.283 222 V C 1.364 177.443 176.094 -0.025 0.000 1.015 222 V CA -0.343 61.867 62.300 -0.150 0.000 0.867 222 V CB 1.748 33.384 31.823 -0.311 0.000 1.025 222 V HN -0.278 nan 8.190 nan 0.000 0.441 223 V N 2.366 122.307 119.914 0.045 0.000 2.358 223 V HA -0.069 4.049 4.120 -0.003 0.000 0.246 223 V C 1.423 177.601 176.094 0.139 0.000 1.047 223 V CA 1.851 64.229 62.300 0.129 0.000 1.035 223 V CB -0.208 31.733 31.823 0.197 0.000 0.658 223 V HN 0.882 nan 8.190 nan 0.000 0.452 224 N N 0.956 119.744 118.700 0.146 0.000 3.229 224 N HA 0.088 4.827 4.740 -0.003 0.000 0.275 224 N C 0.904 176.557 175.510 0.238 0.000 1.225 224 N CA 0.281 53.456 53.050 0.207 0.000 1.119 224 N CB 0.767 39.400 38.487 0.243 0.000 1.392 224 N HN 0.237 nan 8.380 nan 0.000 0.520 225 V N -0.854 119.184 119.914 0.208 0.000 2.407 225 V HA -0.142 3.977 4.120 -0.003 0.000 0.248 225 V C 1.320 177.594 176.094 0.300 0.000 1.055 225 V CA 1.581 64.008 62.300 0.212 0.000 1.049 225 V CB -0.314 31.621 31.823 0.187 0.000 0.662 225 V HN 0.227 nan 8.190 nan 0.000 0.455 226 D N 1.718 122.322 120.400 0.340 0.000 2.117 226 D HA -0.015 4.624 4.640 -0.003 0.000 0.198 226 D C 2.292 178.781 176.300 0.315 0.000 0.982 226 D CA 1.858 56.070 54.000 0.353 0.000 0.828 226 D CB -0.760 40.222 40.800 0.302 0.000 0.967 226 D HN 0.562 nan 8.370 nan 0.000 0.464 227 G N -0.302 108.706 108.800 0.348 0.000 2.408 227 G HA2 -0.300 3.659 3.960 -0.003 0.000 0.217 227 G HA3 -0.300 3.659 3.960 -0.003 0.000 0.217 227 G C 1.592 176.799 174.900 0.512 0.000 1.150 227 G CA 0.454 45.827 45.100 0.454 0.000 0.776 227 G HN 0.242 nan 8.290 nan 0.000 0.542 228 Y N 1.611 122.105 120.300 0.323 0.000 2.145 228 Y HA -0.160 4.388 4.550 -0.003 0.000 0.286 228 Y C 2.425 178.512 175.900 0.313 0.000 1.145 228 Y CA 1.975 60.259 58.100 0.306 0.000 1.148 228 Y CB -0.417 38.123 38.460 0.133 0.000 0.981 228 Y HN 0.332 nan 8.280 nan 0.000 0.507 229 D N -1.343 119.179 120.400 0.203 0.000 2.123 229 D HA -0.286 4.352 4.640 -0.003 0.000 0.196 229 D C 2.062 178.483 176.300 0.202 0.000 0.992 229 D CA 1.519 55.576 54.000 0.095 0.000 0.833 229 D CB -0.577 40.291 40.800 0.113 0.000 0.954 229 D HN 0.462 nan 8.370 nan 0.000 0.455 230 Y N 0.584 120.950 120.300 0.111 0.000 2.224 230 Y HA -0.184 4.364 4.550 -0.003 0.000 0.289 230 Y C 2.490 178.459 175.900 0.114 0.000 1.146 230 Y CA 2.227 60.352 58.100 0.042 0.000 1.182 230 Y CB -0.743 37.643 38.460 -0.123 0.000 0.983 230 Y HN 0.157 nan 8.280 nan 0.000 0.524 231 T N -3.723 111.022 114.554 0.317 0.000 2.915 231 T HA -0.209 4.140 4.350 -0.003 0.000 0.269 231 T C 1.616 176.487 174.700 0.285 0.000 1.071 231 T CA 1.173 63.456 62.100 0.305 0.000 1.132 231 T CB -0.814 68.362 68.868 0.512 0.000 0.878 231 T HN 0.444 nan 8.240 nan 0.000 0.479 232 W N 2.110 123.437 121.300 0.046 0.000 2.409 232 W HA 0.276 4.934 4.660 -0.003 0.000 0.299 232 W C 2.558 179.070 176.519 -0.011 0.000 1.203 232 W CA 0.623 57.971 57.345 0.006 0.000 1.298 232 W CB 0.091 29.410 29.460 -0.236 0.000 1.127 232 W HN 0.217 nan 8.180 nan 0.000 0.528 233 K N -1.002 119.477 120.400 0.132 0.000 2.335 233 K HA 0.132 4.450 4.320 -0.003 0.000 0.195 233 K C 1.472 178.010 176.600 -0.103 0.000 1.058 233 K CA 0.642 56.949 56.287 0.033 0.000 0.988 233 K CB 0.459 32.985 32.500 0.044 0.000 0.880 233 K HN 0.077 nan 8.250 nan 0.000 0.513 234 K N -0.364 119.876 120.400 -0.266 0.000 2.494 234 K HA 0.045 4.363 4.320 -0.003 0.000 0.201 234 K C -0.338 176.030 176.600 -0.387 0.000 1.338 234 K CA 0.204 56.226 56.287 -0.442 0.000 0.935 234 K CB 0.812 32.782 32.500 -0.885 0.000 1.514 234 K HN -0.137 nan 8.250 nan 0.000 0.490 235 D N 0.612 120.767 120.400 -0.408 0.000 2.323 235 D HA 0.131 4.769 4.640 -0.003 0.000 0.242 235 D C 0.175 176.489 176.300 0.023 0.000 1.347 235 D CA -0.185 53.742 54.000 -0.122 0.000 0.988 235 D CB 1.295 42.117 40.800 0.037 0.000 1.314 235 D HN -0.157 nan 8.370 nan 0.000 0.564 236 R N 3.046 123.516 120.500 -0.051 0.000 2.170 236 R HA -0.020 4.318 4.340 -0.003 0.000 0.242 236 R C 1.310 177.545 176.300 -0.109 0.000 1.145 236 R CA 1.490 57.507 56.100 -0.139 0.000 0.984 236 R CB -0.085 30.050 30.300 -0.275 0.000 0.869 236 R HN 0.410 nan 8.270 nan 0.000 0.455 237 M N -0.723 118.876 119.600 -0.002 0.000 2.431 237 M HA 0.071 4.549 4.480 -0.003 0.000 0.237 237 M C -0.255 176.077 176.300 0.053 0.000 1.130 237 M CA -0.348 54.942 55.300 -0.017 0.000 1.002 237 M CB -0.600 32.003 32.600 0.005 0.000 1.524 237 M HN 0.181 nan 8.290 nan 0.000 0.482 238 W N 2.046 123.366 121.300 0.033 0.000 2.181 238 W HA -0.006 4.652 4.660 -0.003 0.000 0.335 238 W C 1.089 177.639 176.519 0.052 0.000 1.310 238 W CA 0.672 58.084 57.345 0.112 0.000 1.226 238 W CB 0.712 30.372 29.460 0.333 0.000 1.155 238 W HN 0.313 nan 8.180 nan 0.000 0.565 239 R N 3.051 123.217 120.500 -0.556 0.000 2.243 239 R HA 0.089 4.428 4.340 -0.003 0.000 0.193 239 R C 0.570 176.773 176.300 -0.162 0.000 0.933 239 R CA 0.201 56.107 56.100 -0.323 0.000 1.105 239 R CB 0.192 30.231 30.300 -0.435 0.000 1.169 239 R HN 0.317 nan 8.270 nan 0.000 0.599 240 K N 1.582 121.685 120.400 -0.494 0.000 2.273 240 K HA 0.054 4.372 4.320 -0.003 0.000 0.240 240 K C 0.263 177.073 176.600 0.350 0.000 1.056 240 K CA -0.363 55.895 56.287 -0.049 0.000 0.910 240 K CB 0.231 32.639 32.500 -0.153 0.000 1.196 240 K HN 0.191 nan 8.250 nan 0.000 0.509 241 N N 0.365 119.260 118.700 0.325 0.000 2.332 241 N HA 0.034 4.773 4.740 -0.003 0.000 0.285 241 N C 0.088 175.797 175.510 0.333 0.000 1.292 241 N CA 0.053 53.297 53.050 0.323 0.000 0.947 241 N CB 0.339 38.943 38.487 0.196 0.000 1.084 241 N HN 0.281 nan 8.380 nan 0.000 0.529 242 R N -0.854 119.707 120.500 0.102 0.000 2.659 242 R HA 0.201 4.539 4.340 -0.003 0.000 0.418 242 R C -0.314 175.790 176.300 -0.326 0.000 1.076 242 R CA -0.351 55.692 56.100 -0.095 0.000 1.093 242 R CB -0.742 29.456 30.300 -0.170 0.000 1.400 242 R HN 0.773 nan 8.270 nan 0.000 0.583 243 S N 0.159 115.580 115.700 -0.465 0.000 2.592 243 S HA 0.493 4.961 4.470 -0.003 0.000 0.271 243 S C 0.134 174.236 174.600 -0.831 0.000 1.326 243 S CA -0.512 56.946 58.200 -1.237 0.000 1.024 243 S CB 1.269 63.947 63.200 -0.871 0.000 0.921 243 S HN 0.057 nan 8.310 nan 0.000 0.527 244 L N 2.973 123.617 121.223 -0.965 0.000 2.322 244 L HA 0.489 4.827 4.340 -0.003 0.000 0.281 244 L C 0.030 176.686 176.870 -0.356 0.000 1.014 244 L CA -0.236 54.381 54.840 -0.372 0.000 0.815 244 L CB 1.482 43.465 42.059 -0.126 0.000 1.247 244 L HN 0.727 nan 8.230 nan 0.000 0.421 245 H N 2.004 121.073 119.070 -0.001 0.000 2.495 245 H HA 0.204 4.758 4.556 -0.003 0.000 0.348 245 H C 0.374 175.737 175.328 0.059 0.000 1.113 245 H CA -0.420 55.665 56.048 0.061 0.000 1.195 245 H CB 2.346 32.166 29.762 0.097 0.000 1.521 245 H HN 0.728 nan 8.280 nan 0.000 0.509 246 E N 2.555 122.873 120.200 0.196 0.000 2.118 246 E HA -0.172 4.176 4.350 -0.003 0.000 0.195 246 E C 0.557 177.216 176.600 0.098 0.000 0.992 246 E CA 1.252 57.724 56.400 0.120 0.000 0.804 246 E CB 0.271 30.036 29.700 0.108 0.000 0.741 246 E HN 0.443 nan 8.360 nan 0.000 0.458 247 K N 0.312 120.779 120.400 0.112 0.000 2.487 247 K HA 0.095 4.414 4.320 -0.003 0.000 0.192 247 K C -0.154 176.478 176.600 0.054 0.000 1.027 247 K CA -0.056 56.277 56.287 0.076 0.000 1.054 247 K CB 0.107 32.654 32.500 0.078 0.000 0.824 247 K HN 0.137 nan 8.250 nan 0.000 0.510 248 N N -0.230 118.507 118.700 0.061 0.000 2.430 248 N HA 0.167 4.906 4.740 -0.003 0.000 0.292 248 N C 0.304 175.805 175.510 -0.015 0.000 1.051 248 N CA -0.405 52.647 53.050 0.003 0.000 0.917 248 N CB 1.713 40.212 38.487 0.019 0.000 1.164 248 N HN -0.029 nan 8.380 nan 0.000 0.484 249 A N 1.427 124.219 122.820 -0.047 0.000 2.016 249 A HA 0.043 4.361 4.320 -0.003 0.000 0.217 249 A C 0.552 178.120 177.584 -0.027 0.000 1.162 249 A CA 0.705 52.724 52.037 -0.031 0.000 0.662 249 A CB 0.027 19.006 19.000 -0.035 0.000 0.812 249 A HN 0.641 nan 8.150 nan 0.000 0.450 250 c N -1.676 116.893 118.600 -0.052 0.000 2.595 250 c HA 0.630 5.199 4.570 -0.003 0.000 0.338 250 c C 0.217 174.311 174.090 0.007 0.000 1.219 250 c CA -0.856 55.464 56.329 -0.015 0.000 1.811 250 c CB 1.605 44.096 42.510 -0.031 0.000 2.313 250 c HN 0.241 nan 8.230 nan 0.000 0.499 251 V N 2.219 122.181 119.914 0.080 0.000 2.509 251 V HA 0.750 4.868 4.120 -0.003 0.000 0.284 251 V C 0.620 176.856 176.094 0.236 0.000 1.047 251 V CA 1.009 63.359 62.300 0.083 0.000 0.952 251 V CB 0.595 32.416 31.823 -0.004 0.000 0.988 251 V HN 1.432 nan 8.190 nan 0.000 0.469 252 G N 3.696 112.596 108.800 0.167 0.000 2.692 252 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.686 252 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.686 252 G C -0.527 174.555 174.900 0.304 0.000 1.243 252 G CA -0.429 44.823 45.100 0.253 0.000 0.782 252 G HN 0.820 nan 8.290 nan 0.000 0.625 253 T N 1.214 115.923 114.554 0.258 0.000 2.863 253 T HA 0.509 4.858 4.350 -0.003 0.000 0.285 253 T C -0.409 174.379 174.700 0.147 0.000 1.009 253 T CA -0.338 61.900 62.100 0.230 0.000 0.989 253 T CB 1.798 70.728 68.868 0.105 0.000 1.004 253 T HN 0.752 nan 8.240 nan 0.000 0.455 254 D N 2.653 123.124 120.400 0.119 0.000 2.342 254 D HA 0.089 4.727 4.640 -0.003 0.000 0.260 254 D C 1.294 177.716 176.300 0.203 0.000 1.278 254 D CA -0.154 53.947 54.000 0.169 0.000 0.910 254 D CB 0.416 41.300 40.800 0.141 0.000 1.079 254 D HN 0.431 nan 8.370 nan 0.000 0.496 255 L N 3.379 124.743 121.223 0.236 0.000 2.187 255 L HA -0.165 4.174 4.340 -0.003 0.000 0.213 255 L C 1.638 178.713 176.870 0.343 0.000 1.100 255 L CA 0.688 55.652 54.840 0.208 0.000 0.765 255 L CB -0.332 41.846 42.059 0.199 0.000 0.904 255 L HN 0.326 nan 8.230 nan 0.000 0.437 256 N N -0.066 118.856 118.700 0.369 0.000 2.362 256 N HA -0.029 4.710 4.740 -0.003 0.000 0.204 256 N C 1.015 176.754 175.510 0.381 0.000 1.166 256 N CA 0.240 53.538 53.050 0.415 0.000 0.831 256 N CB 0.233 38.936 38.487 0.359 0.000 1.008 256 N HN 0.070 nan 8.380 nan 0.000 0.472 257 R N -0.894 119.794 120.500 0.314 0.000 2.535 257 R HA 0.227 4.565 4.340 -0.003 0.000 0.323 257 R C 0.520 176.995 176.300 0.291 0.000 0.979 257 R CA -0.073 56.167 56.100 0.233 0.000 1.120 257 R CB -0.327 30.025 30.300 0.086 0.000 1.306 257 R HN 0.286 nan 8.270 nan 0.000 0.540 258 N N 0.031 118.901 118.700 0.284 0.000 2.236 258 N HA 0.090 4.828 4.740 -0.003 0.000 0.196 258 N C -0.451 175.023 175.510 -0.061 0.000 1.114 258 N CA -0.054 53.093 53.050 0.161 0.000 0.859 258 N CB 0.429 38.865 38.487 -0.085 0.000 0.982 258 N HN -0.103 nan 8.380 nan 0.000 0.493 259 F N 1.008 120.975 119.950 0.028 0.000 2.406 259 F HA 0.301 4.826 4.527 -0.003 0.000 0.327 259 F C 1.270 176.985 175.800 -0.140 0.000 1.153 259 F CA -0.659 57.228 58.000 -0.187 0.000 1.218 259 F CB 0.758 39.672 39.000 -0.143 0.000 1.215 259 F HN -0.090 nan 8.300 nan 0.000 0.570 260 A N 1.659 124.349 122.820 -0.217 0.000 3.117 260 A HA 0.334 4.652 4.320 -0.003 0.000 0.255 260 A C 0.509 178.220 177.584 0.212 0.000 1.583 260 A CA -0.132 51.840 52.037 -0.109 0.000 1.234 260 A CB -1.503 17.363 19.000 -0.223 0.000 1.076 260 A HN 0.662 nan 8.150 nan 0.000 0.653 261 S N 0.055 115.951 115.700 0.327 0.000 2.641 261 S HA 0.330 4.798 4.470 -0.003 0.000 0.261 261 S C 0.258 174.882 174.600 0.040 0.000 1.257 261 S CA -0.457 57.945 58.200 0.336 0.000 0.983 261 S CB 0.445 63.923 63.200 0.463 0.000 0.990 261 S HN 0.508 nan 8.310 nan 0.000 0.572 262 K N 0.437 120.618 120.400 -0.364 0.000 2.380 262 K HA 0.040 4.358 4.320 -0.003 0.000 0.267 262 K C -0.081 176.214 176.600 -0.508 0.000 0.990 262 K CA 0.078 55.931 56.287 -0.723 0.000 0.946 262 K CB -0.173 31.462 32.500 -1.443 0.000 0.937 262 K HN 0.746 nan 8.250 nan 0.000 0.491 263 H N -1.496 117.465 119.070 -0.183 0.000 2.862 263 H HA -0.180 4.374 4.556 -0.003 0.000 0.290 263 H C -0.380 174.964 175.328 0.027 0.000 1.211 263 H CA 0.713 56.719 56.048 -0.071 0.000 1.140 263 H CB -2.020 27.686 29.762 -0.095 0.000 1.341 263 H HN 0.695 nan 8.280 nan 0.000 0.392 264 W N 0.705 122.006 121.300 0.001 0.000 2.343 264 W HA 0.203 4.861 4.660 -0.003 0.000 0.337 264 W C 1.190 177.724 176.519 0.025 0.000 1.320 264 W CA 1.278 58.635 57.345 0.020 0.000 1.290 264 W CB 0.230 29.684 29.460 -0.010 0.000 1.206 264 W HN 0.522 nan 8.180 nan 0.000 0.565 265 c N 5.091 123.084 118.600 -1.012 0.000 4.358 265 c HA -0.172 4.396 4.570 -0.003 0.000 0.287 265 c C 1.373 175.229 174.090 -0.391 0.000 1.414 265 c CA 0.763 56.525 56.329 -0.944 0.000 1.949 265 c CB -2.157 39.435 42.510 -1.530 0.000 1.274 265 c HN 1.095 nan 8.230 nan 0.000 0.793 266 G N -0.507 108.175 108.800 -0.195 0.000 2.582 266 G HA2 0.417 4.375 3.960 -0.003 0.000 0.232 266 G HA3 0.417 4.375 3.960 -0.003 0.000 0.232 266 G C -0.277 174.574 174.900 -0.082 0.000 1.458 266 G CA 0.248 45.298 45.100 -0.084 0.000 1.062 266 G HN 0.783 nan 8.290 nan 0.000 0.566 267 E N -0.229 119.934 120.200 -0.063 0.000 2.417 267 E HA 0.351 4.700 4.350 -0.003 0.000 0.261 267 E C 1.050 177.634 176.600 -0.027 0.000 1.000 267 E CA 0.865 57.234 56.400 -0.053 0.000 0.919 267 E CB -0.158 29.508 29.700 -0.057 0.000 0.955 267 E HN 1.010 nan 8.360 nan 0.000 0.455 268 G N 2.306 111.087 108.800 -0.031 0.000 2.179 268 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.220 268 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.220 268 G C -0.096 174.789 174.900 -0.026 0.000 0.990 268 G CA -0.105 44.990 45.100 -0.008 0.000 0.646 268 G HN 0.894 nan 8.290 nan 0.000 0.517 269 A N -0.869 121.911 122.820 -0.067 0.000 2.539 269 A HA 0.933 5.252 4.320 -0.003 0.000 0.296 269 A C -0.231 177.285 177.584 -0.115 0.000 1.073 269 A CA 0.492 52.468 52.037 -0.103 0.000 0.700 269 A CB 1.740 20.631 19.000 -0.181 0.000 1.296 269 A HN 1.582 nan 8.150 nan 0.000 0.405 270 S N -0.380 115.270 115.700 -0.083 0.000 2.503 270 S HA 0.521 4.989 4.470 -0.003 0.000 0.301 270 S C 0.945 175.564 174.600 0.031 0.000 1.087 270 S CA 0.206 58.389 58.200 -0.028 0.000 1.042 270 S CB 1.259 64.467 63.200 0.013 0.000 1.043 270 S HN 1.606 nan 8.310 nan 0.000 0.489 271 S N 2.359 118.076 115.700 0.029 0.000 2.575 271 S HA 0.161 4.629 4.470 -0.003 0.000 0.215 271 S C 0.636 175.341 174.600 0.174 0.000 0.966 271 S CA -0.211 58.056 58.200 0.112 0.000 0.911 271 S CB -0.047 63.162 63.200 0.014 0.000 0.780 271 S HN 0.550 nan 8.310 nan 0.000 0.514 272 S N 2.203 117.949 115.700 0.077 0.000 2.465 272 S HA 0.336 4.804 4.470 -0.003 0.000 0.279 272 S C 1.303 175.695 174.600 -0.347 0.000 1.201 272 S CA -0.108 58.038 58.200 -0.090 0.000 1.053 272 S CB 0.861 64.021 63.200 -0.066 0.000 0.953 272 S HN 0.524 nan 8.310 nan 0.000 0.488 273 S N 3.501 118.770 115.700 -0.719 0.000 2.442 273 S HA -0.105 4.363 4.470 -0.003 0.000 0.236 273 S C 1.561 175.881 174.600 -0.467 0.000 1.007 273 S CA 0.960 58.458 58.200 -1.170 0.000 0.965 273 S CB -0.855 61.873 63.200 -0.786 0.000 0.773 273 S HN 0.780 nan 8.310 nan 0.000 0.504 274 c N 1.934 120.383 118.600 -0.251 0.000 2.576 274 c HA 0.388 4.956 4.570 -0.003 0.000 0.267 274 c C 1.625 175.659 174.090 -0.094 0.000 1.364 274 c CA -0.323 55.933 56.329 -0.122 0.000 1.723 274 c CB -1.709 40.754 42.510 -0.078 0.000 1.778 274 c HN 0.672 nan 8.230 nan 0.000 0.572 275 S N 0.667 116.315 115.700 -0.086 0.000 2.584 275 S HA 0.126 4.595 4.470 -0.003 0.000 0.273 275 S C 0.894 175.459 174.600 -0.059 0.000 1.311 275 S CA -0.219 57.950 58.200 -0.053 0.000 1.034 275 S CB 0.613 63.806 63.200 -0.012 0.000 0.939 275 S HN 0.533 nan 8.310 nan 0.000 0.513 276 E N 2.135 122.270 120.200 -0.107 0.000 2.409 276 E HA -0.051 4.298 4.350 -0.003 0.000 0.198 276 E C 0.908 177.447 176.600 -0.103 0.000 1.024 276 E CA 0.880 57.182 56.400 -0.163 0.000 0.861 276 E CB -0.202 29.377 29.700 -0.201 0.000 0.788 276 E HN 0.797 nan 8.360 nan 0.000 0.521 277 I N -2.432 118.111 120.570 -0.045 0.000 3.762 277 I HA 0.199 4.367 4.170 -0.003 0.000 0.333 277 I C -0.084 176.057 176.117 0.041 0.000 1.566 277 I CA -0.970 60.323 61.300 -0.013 0.000 1.129 277 I CB -0.129 37.838 38.000 -0.055 0.000 1.218 277 I HN -0.187 nan 8.210 nan 0.000 0.456 278 Y N 2.700 122.963 120.300 -0.062 0.000 2.721 278 Y HA -0.008 4.540 4.550 -0.003 0.000 0.329 278 Y C 1.566 177.456 175.900 -0.016 0.000 1.211 278 Y CA -0.619 57.452 58.100 -0.048 0.000 1.512 278 Y CB 0.824 39.267 38.460 -0.029 0.000 1.249 278 Y HN 0.593 nan 8.280 nan 0.000 0.549 279 c N 4.141 122.412 118.600 -0.549 0.000 2.562 279 c HA 0.595 5.163 4.570 -0.003 0.000 0.266 279 c C 1.169 175.013 174.090 -0.409 0.000 1.382 279 c CA 0.012 56.069 56.329 -0.454 0.000 1.742 279 c CB -1.635 40.427 42.510 -0.746 0.000 1.812 279 c HN 1.424 nan 8.230 nan 0.000 0.559 280 G N 0.711 108.767 108.800 -1.240 0.000 2.710 280 G HA2 -0.047 3.911 3.960 -0.003 0.000 0.668 280 G HA3 -0.047 3.911 3.960 -0.003 0.000 0.668 280 G C 0.393 175.088 174.900 -0.342 0.000 1.320 280 G CA 0.474 45.126 45.100 -0.748 0.000 0.860 280 G HN 0.992 nan 8.290 nan 0.000 0.538 281 T N -2.232 112.139 114.554 -0.305 0.000 3.023 281 T HA 0.419 4.768 4.350 -0.003 0.000 0.266 281 T C 0.712 175.501 174.700 0.147 0.000 1.093 281 T CA 2.234 64.284 62.100 -0.083 0.000 1.129 281 T CB -0.175 68.529 68.868 -0.273 0.000 0.899 281 T HN 2.097 nan 8.240 nan 0.000 0.491 282 Y N -3.006 117.210 120.300 -0.140 0.000 2.774 282 Y HA 0.614 5.163 4.550 -0.003 0.000 0.346 282 Y C -3.571 171.777 175.900 -0.921 0.000 1.222 282 Y CA -3.154 54.573 58.100 -0.621 0.000 1.088 282 Y CB 0.011 38.235 38.460 -0.394 0.000 1.354 282 Y HN -0.301 nan 8.280 nan 0.000 0.455 283 P HA 0.129 nan 4.420 nan 0.000 0.263 283 P C -0.672 176.317 177.300 -0.518 0.000 1.195 283 P CA 1.180 63.669 63.100 -1.018 0.000 0.762 283 P CB 0.339 31.526 31.700 -0.856 0.000 0.799 284 E N 0.527 120.407 120.200 -0.534 0.000 2.791 284 E HA -0.235 4.113 4.350 -0.003 0.000 0.271 284 E C 0.898 177.252 176.600 -0.410 0.000 1.044 284 E CA 0.752 56.876 56.400 -0.460 0.000 0.814 284 E CB -1.934 27.543 29.700 -0.373 0.000 1.400 284 E HN 0.635 nan 8.360 nan 0.000 0.423 285 S N -0.513 114.759 115.700 -0.712 0.000 2.442 285 S HA -0.130 4.339 4.470 -0.003 0.000 0.236 285 S C 0.811 175.225 174.600 -0.310 0.000 1.007 285 S CA 0.714 58.363 58.200 -0.918 0.000 0.965 285 S CB 0.185 62.538 63.200 -1.412 0.000 0.773 285 S HN 0.202 nan 8.310 nan 0.000 0.504 286 E N 2.460 122.518 120.200 -0.236 0.000 2.283 286 E HA 0.263 4.612 4.350 -0.003 0.000 0.278 286 E C -1.782 174.777 176.600 -0.068 0.000 1.027 286 E CA -2.793 53.558 56.400 -0.082 0.000 0.843 286 E CB 0.959 30.619 29.700 -0.066 0.000 1.062 286 E HN 0.200 nan 8.360 nan 0.000 0.401 287 P HA -0.105 nan 4.420 nan 0.000 0.221 287 P C 0.456 177.764 177.300 0.015 0.000 1.150 287 P CA 1.024 64.139 63.100 0.025 0.000 0.800 287 P CB 0.589 32.333 31.700 0.072 0.000 0.787 288 E N -0.139 120.080 120.200 0.032 0.000 2.107 288 E HA -0.079 4.270 4.350 -0.003 0.000 0.191 288 E C 2.147 178.749 176.600 0.004 0.000 0.982 288 E CA 0.764 57.196 56.400 0.055 0.000 0.809 288 E CB -1.091 28.672 29.700 0.104 0.000 0.756 288 E HN 0.045 nan 8.360 nan 0.000 0.459 289 V N 0.955 120.786 119.914 -0.139 0.000 2.379 289 V HA -0.213 3.906 4.120 -0.003 0.000 0.245 289 V C 2.193 178.071 176.094 -0.360 0.000 1.044 289 V CA 1.569 63.608 62.300 -0.435 0.000 1.036 289 V CB -0.360 30.995 31.823 -0.780 0.000 0.664 289 V HN 0.132 nan 8.190 nan 0.000 0.453 290 K N 1.337 121.593 120.400 -0.239 0.000 2.074 290 K HA -0.165 4.153 4.320 -0.003 0.000 0.209 290 K C 2.050 178.624 176.600 -0.044 0.000 1.048 290 K CA 1.984 58.182 56.287 -0.148 0.000 0.926 290 K CB -0.843 31.609 32.500 -0.081 0.000 0.713 290 K HN 0.390 nan 8.250 nan 0.000 0.444 291 A N -0.075 122.748 122.820 0.005 0.000 1.877 291 A HA -0.121 4.197 4.320 -0.003 0.000 0.216 291 A C 2.381 180.052 177.584 0.144 0.000 1.186 291 A CA 1.991 54.074 52.037 0.076 0.000 0.620 291 A CB -0.863 18.176 19.000 0.064 0.000 0.822 291 A HN 0.126 nan 8.150 nan 0.000 0.443 292 V N -0.201 119.807 119.914 0.157 0.000 2.295 292 V HA -0.229 3.889 4.120 -0.003 0.000 0.246 292 V C 3.076 179.272 176.094 0.170 0.000 1.049 292 V CA 1.991 64.424 62.300 0.222 0.000 1.024 292 V CB -1.264 30.792 31.823 0.389 0.000 0.648 292 V HN 0.624 nan 8.190 nan 0.000 0.447 293 A N -0.299 122.581 122.820 0.101 0.000 1.902 293 A HA -0.261 4.058 4.320 -0.003 0.000 0.217 293 A C 2.013 179.696 177.584 0.165 0.000 1.181 293 A CA 2.076 54.136 52.037 0.038 0.000 0.623 293 A CB -0.648 18.089 19.000 -0.439 0.000 0.818 293 A HN 0.530 nan 8.150 nan 0.000 0.443 294 D N -1.307 119.153 120.400 0.100 0.000 2.117 294 D HA -0.113 4.525 4.640 -0.003 0.000 0.197 294 D C 1.603 177.981 176.300 0.129 0.000 0.987 294 D CA 1.099 55.165 54.000 0.109 0.000 0.829 294 D CB -0.368 40.487 40.800 0.092 0.000 0.961 294 D HN 0.469 nan 8.370 nan 0.000 0.460 295 F N 0.992 120.964 119.950 0.036 0.000 2.146 295 F HA -0.089 4.436 4.527 -0.003 0.000 0.298 295 F C 2.120 177.896 175.800 -0.041 0.000 1.096 295 F CA 1.038 59.046 58.000 0.014 0.000 1.275 295 F CB -0.147 38.887 39.000 0.056 0.000 1.008 295 F HN -0.112 nan 8.300 nan 0.000 0.480 296 L N -0.186 121.076 121.223 0.065 0.000 2.093 296 L HA -0.176 4.163 4.340 -0.003 0.000 0.208 296 L C 2.631 179.466 176.870 -0.058 0.000 1.085 296 L CA 1.202 56.014 54.840 -0.047 0.000 0.755 296 L CB -0.631 41.413 42.059 -0.026 0.000 0.904 296 L HN 0.027 nan 8.230 nan 0.000 0.435 297 R N -0.162 120.376 120.500 0.063 0.000 2.083 297 R HA -0.205 4.133 4.340 -0.003 0.000 0.237 297 R C 2.424 178.679 176.300 -0.076 0.000 1.137 297 R CA 1.613 57.724 56.100 0.019 0.000 0.951 297 R CB -0.356 30.009 30.300 0.107 0.000 0.851 297 R HN 0.239 nan 8.270 nan 0.000 0.434 298 R N 0.610 121.037 120.500 -0.122 0.000 2.120 298 R HA -0.062 4.276 4.340 -0.003 0.000 0.234 298 R C 0.840 177.007 176.300 -0.221 0.000 1.123 298 R CA 1.396 57.396 56.100 -0.166 0.000 0.975 298 R CB 0.086 30.270 30.300 -0.194 0.000 0.866 298 R HN 0.205 nan 8.270 nan 0.000 0.446 299 N N 0.267 118.773 118.700 -0.324 0.000 2.238 299 N HA -0.011 4.727 4.740 -0.003 0.000 0.222 299 N C 0.730 176.169 175.510 -0.119 0.000 1.133 299 N CA 0.001 52.888 53.050 -0.272 0.000 0.854 299 N CB 0.633 38.780 38.487 -0.566 0.000 1.041 299 N HN 0.171 nan 8.380 nan 0.000 0.510 300 I N 1.661 122.159 120.570 -0.120 0.000 2.454 300 I HA -0.196 3.972 4.170 -0.003 0.000 0.254 300 I C 1.905 177.977 176.117 -0.075 0.000 1.156 300 I CA 1.524 62.768 61.300 -0.093 0.000 1.433 300 I CB 0.119 38.046 38.000 -0.121 0.000 1.082 300 I HN -0.061 nan 8.210 nan 0.000 0.432 301 K N -0.890 119.438 120.400 -0.120 0.000 2.211 301 K HA -0.129 4.189 4.320 -0.003 0.000 0.203 301 K C 1.586 178.071 176.600 -0.192 0.000 1.050 301 K CA 1.023 57.195 56.287 -0.192 0.000 0.945 301 K CB -0.142 32.184 32.500 -0.290 0.000 0.732 301 K HN 0.474 nan 8.250 nan 0.000 0.451 302 H N -0.658 118.442 119.070 0.050 0.000 2.750 302 H HA 0.222 4.776 4.556 -0.003 0.000 0.263 302 H C 0.340 175.754 175.328 0.142 0.000 0.964 302 H CA 0.056 56.162 56.048 0.098 0.000 1.205 302 H CB 0.571 30.415 29.762 0.135 0.000 1.454 302 H HN -0.002 nan 8.280 nan 0.000 0.503 303 I N 2.356 123.078 120.570 0.252 0.000 2.337 303 I HA 0.035 4.203 4.170 -0.003 0.000 0.291 303 I C 0.812 177.054 176.117 0.209 0.000 1.046 303 I CA -0.003 61.463 61.300 0.277 0.000 1.324 303 I CB 1.026 39.208 38.000 0.302 0.000 1.409 303 I HN -0.177 nan 8.210 nan 0.000 0.494 304 K N 4.978 125.515 120.400 0.228 0.000 2.355 304 K HA 0.449 4.768 4.320 -0.003 0.000 0.198 304 K C 0.041 176.838 176.600 0.328 0.000 1.039 304 K CA 0.107 56.533 56.287 0.232 0.000 1.075 304 K CB 1.152 33.779 32.500 0.212 0.000 0.870 304 K HN 0.650 nan 8.250 nan 0.000 0.540 305 A N 0.521 123.548 122.820 0.344 0.000 2.572 305 A HA 0.650 4.968 4.320 -0.003 0.000 0.295 305 A C -2.066 175.813 177.584 0.491 0.000 1.072 305 A CA -0.664 51.634 52.037 0.434 0.000 0.691 305 A CB 1.319 20.562 19.000 0.406 0.000 1.291 305 A HN 0.148 nan 8.150 nan 0.000 0.404 306 Y N 0.974 121.507 120.300 0.388 0.000 2.396 306 Y HA 0.742 5.290 4.550 -0.003 0.000 0.332 306 Y C -1.519 174.657 175.900 0.460 0.000 1.034 306 Y CA -0.754 57.600 58.100 0.423 0.000 1.057 306 Y CB 1.418 40.038 38.460 0.268 0.000 1.220 306 Y HN 0.626 nan 8.280 nan 0.000 0.440 307 I N 4.928 125.434 120.570 -0.107 0.000 2.533 307 I HA 0.349 4.518 4.170 -0.003 0.000 0.290 307 I C -0.804 175.191 176.117 -0.203 0.000 1.056 307 I CA -0.875 60.441 61.300 0.027 0.000 1.057 307 I CB 2.237 40.364 38.000 0.212 0.000 1.240 307 I HN 0.568 nan 8.210 nan 0.000 0.423 308 S N 7.133 122.851 115.700 0.031 0.000 2.456 308 S HA 0.571 5.040 4.470 -0.003 0.000 0.316 308 S C -0.368 174.415 174.600 0.304 0.000 1.089 308 S CA -0.766 57.536 58.200 0.168 0.000 1.101 308 S CB 0.577 64.020 63.200 0.405 0.000 0.995 308 S HN 0.384 nan 8.310 nan 0.000 0.468 309 M N 5.644 125.345 119.600 0.168 0.000 2.144 309 M HA 0.394 4.873 4.480 -0.003 0.000 0.356 309 M C 0.116 176.509 176.300 0.156 0.000 1.217 309 M CA 0.056 55.449 55.300 0.155 0.000 1.087 309 M CB 0.322 32.937 32.600 0.025 0.000 1.609 309 M HN 0.691 nan 8.290 nan 0.000 0.467 310 H N 0.307 119.503 119.070 0.210 0.000 2.869 310 H HA 0.727 5.281 4.556 -0.003 0.000 0.342 310 H C -0.427 175.066 175.328 0.276 0.000 1.250 310 H CA -0.581 55.623 56.048 0.260 0.000 1.217 310 H CB 2.308 32.235 29.762 0.275 0.000 1.917 310 H HN 0.709 nan 8.280 nan 0.000 0.586 311 S N -0.029 115.957 115.700 0.475 0.000 2.618 311 S HA 0.536 5.004 4.470 -0.003 0.000 0.277 311 S C -1.302 173.569 174.600 0.451 0.000 1.138 311 S CA -0.829 57.627 58.200 0.426 0.000 0.844 311 S CB 1.893 65.346 63.200 0.421 0.000 1.127 311 S HN 0.630 nan 8.310 nan 0.000 0.474 312 Y N -0.967 119.429 120.300 0.159 0.000 2.753 312 Y HA 0.881 5.429 4.550 -0.003 0.000 0.324 312 Y C 0.815 176.711 175.900 -0.007 0.000 1.147 312 Y CA -0.487 57.630 58.100 0.028 0.000 1.173 312 Y CB 0.966 39.348 38.460 -0.131 0.000 1.361 312 Y HN 1.528 nan 8.280 nan 0.000 0.545 313 S N -2.288 113.473 115.700 0.101 0.000 2.066 313 S HA -0.192 4.276 4.470 -0.003 0.000 0.234 313 S C -0.429 174.099 174.600 -0.119 0.000 1.363 313 S CA 0.025 58.213 58.200 -0.019 0.000 1.043 313 S CB -2.318 60.793 63.200 -0.149 0.000 1.319 313 S HN 1.019 nan 8.310 nan 0.000 0.645 314 Q N 0.762 120.457 119.800 -0.176 0.000 2.449 314 Q HA -0.154 4.184 4.340 -0.003 0.000 0.351 314 Q C -0.892 174.935 176.000 -0.289 0.000 1.456 314 Q CA 1.418 56.854 55.803 -0.612 0.000 0.951 314 Q CB -1.367 26.786 28.738 -0.976 0.000 1.153 314 Q HN 0.839 nan 8.270 nan 0.000 0.341 315 K N 0.625 121.056 120.400 0.052 0.000 2.532 315 K HA 0.680 4.999 4.320 -0.003 0.000 0.265 315 K C -0.765 175.835 176.600 0.001 0.000 0.948 315 K CA -0.907 55.416 56.287 0.060 0.000 0.842 315 K CB 1.893 34.367 32.500 -0.043 0.000 1.392 315 K HN 0.117 nan 8.250 nan 0.000 0.436 316 I N 2.567 123.092 120.570 -0.074 0.000 2.382 316 I HA 0.315 4.483 4.170 -0.003 0.000 0.286 316 I C -0.286 175.851 176.117 0.033 0.000 1.002 316 I CA -1.077 60.107 61.300 -0.193 0.000 1.135 316 I CB 1.694 39.453 38.000 -0.402 0.000 1.288 316 I HN 0.370 nan 8.210 nan 0.000 0.448 317 V N 4.270 124.213 119.914 0.048 0.000 2.960 317 V HA 0.776 4.895 4.120 -0.003 0.000 0.315 317 V C -0.861 175.258 176.094 0.042 0.000 1.087 317 V CA -0.608 61.631 62.300 -0.101 0.000 0.982 317 V CB 1.948 33.625 31.823 -0.244 0.000 1.039 317 V HN 0.645 nan 8.190 nan 0.000 0.437 318 F N -0.509 119.389 119.950 -0.086 0.000 2.664 318 F HA 0.991 5.517 4.527 -0.003 0.000 0.317 318 F C -3.065 172.516 175.800 -0.365 0.000 1.108 318 F CA -3.065 54.770 58.000 -0.275 0.000 0.957 318 F CB 0.748 39.511 39.000 -0.395 0.000 1.365 318 F HN 0.319 nan 8.300 nan 0.000 0.475 319 P HA 0.107 nan 4.420 nan 0.000 0.268 319 P C -1.465 175.522 177.300 -0.521 0.000 1.208 319 P CA 0.409 63.167 63.100 -0.569 0.000 0.777 319 P CB 0.198 31.227 31.700 -1.118 0.000 0.875 320 Y N -0.179 119.967 120.300 -0.258 0.000 2.457 320 Y HA 0.293 4.841 4.550 -0.003 0.000 0.333 320 Y C 1.652 177.379 175.900 -0.289 0.000 1.119 320 Y CA -0.025 57.840 58.100 -0.392 0.000 1.143 320 Y CB 1.394 39.504 38.460 -0.583 0.000 1.230 320 Y HN 0.258 nan 8.280 nan 0.000 0.469 321 S N 0.161 115.834 115.700 -0.045 0.000 2.497 321 S HA -0.071 4.397 4.470 -0.003 0.000 0.218 321 S C 1.310 175.970 174.600 0.100 0.000 1.023 321 S CA 0.067 58.268 58.200 0.002 0.000 0.913 321 S CB -0.169 63.046 63.200 0.025 0.000 0.800 321 S HN 0.758 nan 8.310 nan 0.000 0.505 322 Y N 1.562 121.952 120.300 0.150 0.000 2.516 322 Y HA 0.508 5.057 4.550 -0.003 0.000 0.291 322 Y C 0.717 176.645 175.900 0.048 0.000 1.131 322 Y CA -0.266 57.907 58.100 0.122 0.000 1.281 322 Y CB -0.548 38.019 38.460 0.178 0.000 1.013 322 Y HN 0.161 nan 8.280 nan 0.000 0.554 323 S N -0.343 115.481 115.700 0.207 0.000 2.625 323 S HA 0.483 4.951 4.470 -0.003 0.000 0.271 323 S C -0.032 174.608 174.600 0.067 0.000 1.161 323 S CA -1.027 57.251 58.200 0.130 0.000 0.820 323 S CB 1.349 64.686 63.200 0.228 0.000 1.137 323 S HN 0.280 nan 8.310 nan 0.000 0.470 324 R N 0.940 121.469 120.500 0.049 0.000 2.310 324 R HA 0.267 4.605 4.340 -0.003 0.000 0.202 324 R C 0.217 176.559 176.300 0.070 0.000 0.933 324 R CA 0.002 56.128 56.100 0.044 0.000 1.054 324 R CB 0.030 30.342 30.300 0.020 0.000 0.985 324 R HN 0.446 nan 8.270 nan 0.000 0.489 325 S N 1.418 117.181 115.700 0.106 0.000 2.558 325 S HA 0.064 4.533 4.470 -0.003 0.000 0.288 325 S C 0.354 175.080 174.600 0.210 0.000 1.318 325 S CA 0.019 58.306 58.200 0.145 0.000 1.056 325 S CB 0.603 63.907 63.200 0.174 0.000 0.853 325 S HN 0.219 nan 8.310 nan 0.000 0.505 326 R N 1.901 122.485 120.500 0.141 0.000 2.438 326 R HA 0.175 4.513 4.340 -0.003 0.000 0.287 326 R C 0.665 177.068 176.300 0.171 0.000 1.077 326 R CA -0.244 55.922 56.100 0.109 0.000 1.034 326 R CB 0.503 30.785 30.300 -0.030 0.000 0.993 326 R HN 0.782 nan 8.270 nan 0.000 0.459 327 S N 1.626 117.335 115.700 0.016 0.000 2.584 327 S HA 0.017 4.485 4.470 -0.003 0.000 0.270 327 S C 1.094 175.722 174.600 0.046 0.000 1.346 327 S CA -0.676 57.419 58.200 -0.175 0.000 1.018 327 S CB 1.443 64.166 63.200 -0.794 0.000 0.899 327 S HN 0.728 nan 8.310 nan 0.000 0.542 328 K N 0.548 121.035 120.400 0.144 0.000 2.103 328 K HA -0.150 4.169 4.320 -0.003 0.000 0.207 328 K C 0.293 176.938 176.600 0.074 0.000 1.048 328 K CA 1.719 58.078 56.287 0.120 0.000 0.930 328 K CB -0.222 32.349 32.500 0.120 0.000 0.716 328 K HN 0.701 nan 8.250 nan 0.000 0.444 329 D N -0.708 119.731 120.400 0.066 0.000 2.395 329 D HA -0.034 4.604 4.640 -0.003 0.000 0.226 329 D C 0.877 177.099 176.300 -0.130 0.000 1.146 329 D CA 0.072 54.054 54.000 -0.030 0.000 0.830 329 D CB 0.170 40.948 40.800 -0.036 0.000 0.958 329 D HN 0.391 nan 8.370 nan 0.000 0.501 330 H N 1.789 120.760 119.070 -0.165 0.000 2.319 330 H HA -0.183 4.371 4.556 -0.003 0.000 0.297 330 H C 2.017 177.201 175.328 -0.239 0.000 1.097 330 H CA 2.175 58.113 56.048 -0.185 0.000 1.285 330 H CB 0.416 30.167 29.762 -0.018 0.000 1.368 330 H HN 0.146 nan 8.280 nan 0.000 0.495 331 E N -0.033 120.196 120.200 0.049 0.000 2.051 331 E HA -0.246 4.103 4.350 -0.003 0.000 0.192 331 E C 2.310 178.828 176.600 -0.136 0.000 0.991 331 E CA 1.392 57.795 56.400 0.006 0.000 0.799 331 E CB -0.105 29.620 29.700 0.041 0.000 0.748 331 E HN 0.696 nan 8.360 nan 0.000 0.449 332 E N 0.151 120.276 120.200 -0.124 0.000 2.072 332 E HA -0.171 4.177 4.350 -0.003 0.000 0.191 332 E C 2.298 178.768 176.600 -0.215 0.000 0.985 332 E CA 0.818 57.160 56.400 -0.098 0.000 0.801 332 E CB -0.008 29.703 29.700 0.017 0.000 0.750 332 E HN 0.316 nan 8.360 nan 0.000 0.452 333 L N 0.260 121.234 121.223 -0.415 0.000 2.046 333 L HA -0.157 4.182 4.340 -0.003 0.000 0.208 333 L C 2.767 179.121 176.870 -0.860 0.000 1.077 333 L CA 1.104 55.576 54.840 -0.614 0.000 0.747 333 L CB -0.537 40.914 42.059 -1.013 0.000 0.896 333 L HN 0.173 nan 8.230 nan 0.000 0.432 334 S N 0.249 115.275 115.700 -1.122 0.000 2.368 334 S HA -0.191 4.277 4.470 -0.003 0.000 0.225 334 S C 1.934 176.321 174.600 -0.354 0.000 1.030 334 S CA 1.283 59.080 58.200 -0.672 0.000 0.999 334 S CB -0.204 62.769 63.200 -0.379 0.000 0.844 334 S HN 0.281 nan 8.310 nan 0.000 0.459 335 L N 1.771 122.820 121.223 -0.290 0.000 2.017 335 L HA -0.006 4.332 4.340 -0.003 0.000 0.208 335 L C 2.318 179.037 176.870 -0.252 0.000 1.073 335 L CA 1.793 56.504 54.840 -0.216 0.000 0.745 335 L CB -0.990 40.983 42.059 -0.142 0.000 0.894 335 L HN 0.225 nan 8.230 nan 0.000 0.432 336 V N 0.222 119.966 119.914 -0.283 0.000 2.332 336 V HA -0.310 3.809 4.120 -0.003 0.000 0.248 336 V C 2.830 178.743 176.094 -0.301 0.000 1.055 336 V CA 1.679 63.786 62.300 -0.322 0.000 1.038 336 V CB -1.484 30.192 31.823 -0.245 0.000 0.651 336 V HN 0.628 nan 8.190 nan 0.000 0.450 337 A N 0.014 122.686 122.820 -0.248 0.000 1.908 337 A HA -0.250 4.069 4.320 -0.003 0.000 0.218 337 A C 2.371 179.775 177.584 -0.300 0.000 1.181 337 A CA 2.000 53.889 52.037 -0.246 0.000 0.627 337 A CB -0.498 18.520 19.000 0.031 0.000 0.818 337 A HN 0.533 nan 8.150 nan 0.000 0.445 338 R N -0.360 119.894 120.500 -0.409 0.000 2.081 338 R HA -0.130 4.209 4.340 -0.003 0.000 0.235 338 R C 2.156 178.374 176.300 -0.137 0.000 1.131 338 R CA 1.595 57.467 56.100 -0.380 0.000 0.960 338 R CB -0.366 29.712 30.300 -0.370 0.000 0.856 338 R HN 0.687 nan 8.270 nan 0.000 0.436 339 E N 0.485 120.604 120.200 -0.135 0.000 2.085 339 E HA -0.208 4.140 4.350 -0.003 0.000 0.194 339 E C 2.061 178.658 176.600 -0.005 0.000 0.994 339 E CA 1.291 57.667 56.400 -0.040 0.000 0.801 339 E CB -0.129 29.527 29.700 -0.073 0.000 0.743 339 E HN 0.387 nan 8.360 nan 0.000 0.453 340 A N 0.875 123.631 122.820 -0.107 0.000 1.898 340 A HA -0.120 4.198 4.320 -0.003 0.000 0.216 340 A C 2.508 180.032 177.584 -0.099 0.000 1.181 340 A CA 1.039 53.005 52.037 -0.118 0.000 0.620 340 A CB -0.598 18.265 19.000 -0.230 0.000 0.819 340 A HN 0.111 nan 8.150 nan 0.000 0.442 341 V N -1.168 118.695 119.914 -0.086 0.000 2.343 341 V HA -0.252 3.866 4.120 -0.003 0.000 0.247 341 V C 2.282 178.396 176.094 0.034 0.000 1.051 341 V CA 2.143 64.427 62.300 -0.026 0.000 1.036 341 V CB -0.926 30.960 31.823 0.105 0.000 0.654 341 V HN 0.650 nan 8.190 nan 0.000 0.451 342 F N 1.366 121.290 119.950 -0.044 0.000 2.134 342 F HA -0.179 4.347 4.527 -0.003 0.000 0.299 342 F C 2.302 178.082 175.800 -0.034 0.000 1.097 342 F CA 1.552 59.538 58.000 -0.023 0.000 1.264 342 F CB -0.354 38.631 39.000 -0.026 0.000 1.001 342 F HN 0.087 nan 8.300 nan 0.000 0.479 343 A N 0.525 123.299 122.820 -0.077 0.000 1.940 343 A HA -0.216 4.102 4.320 -0.003 0.000 0.219 343 A C 2.262 179.710 177.584 -0.226 0.000 1.176 343 A CA 1.988 53.928 52.037 -0.160 0.000 0.631 343 A CB -0.728 18.249 19.000 -0.039 0.000 0.814 343 A HN 0.541 nan 8.150 nan 0.000 0.446 344 M N -1.082 118.404 119.600 -0.191 0.000 2.098 344 M HA -0.117 4.361 4.480 -0.003 0.000 0.262 344 M C 1.806 177.999 176.300 -0.178 0.000 1.072 344 M CA 1.480 56.663 55.300 -0.194 0.000 1.133 344 M CB -0.500 31.962 32.600 -0.228 0.000 1.344 344 M HN 0.428 nan 8.290 nan 0.000 0.414 345 E N 0.420 120.526 120.200 -0.157 0.000 2.463 345 E HA -0.142 4.206 4.350 -0.003 0.000 0.201 345 E C 1.341 177.810 176.600 -0.217 0.000 1.045 345 E CA 0.366 56.700 56.400 -0.109 0.000 0.872 345 E CB -0.201 29.477 29.700 -0.036 0.000 0.797 345 E HN 0.452 nan 8.360 nan 0.000 0.538 346 N N 0.681 119.169 118.700 -0.354 0.000 2.173 346 N HA -0.092 4.647 4.740 -0.003 0.000 0.184 346 N C 2.054 177.441 175.510 -0.205 0.000 1.025 346 N CA 1.009 53.860 53.050 -0.331 0.000 0.852 346 N CB -0.120 38.133 38.487 -0.390 0.000 0.998 346 N HN 0.350 nan 8.380 nan 0.000 0.427 347 I N -1.975 118.450 120.570 -0.242 0.000 2.584 347 I HA 0.040 4.208 4.170 -0.003 0.000 0.255 347 I C -0.091 175.878 176.117 -0.247 0.000 1.145 347 I CA 1.073 62.200 61.300 -0.288 0.000 1.462 347 I CB -0.224 37.528 38.000 -0.413 0.000 1.102 347 I HN -0.012 nan 8.210 nan 0.000 0.433 348 H N 1.550 120.598 119.070 -0.036 0.000 2.791 348 H HA 0.451 5.005 4.556 -0.003 0.000 0.272 348 H C 0.334 175.662 175.328 0.000 0.000 1.188 348 H CA -0.862 55.185 56.048 -0.003 0.000 1.436 348 H CB 0.762 30.542 29.762 0.029 0.000 1.467 348 H HN -0.000 nan 8.280 nan 0.000 0.500 349 R N 1.494 122.053 120.500 0.099 0.000 2.152 349 R HA -0.091 4.247 4.340 -0.003 0.000 0.232 349 R C 0.375 176.716 176.300 0.068 0.000 1.117 349 R CA 0.876 57.007 56.100 0.051 0.000 0.981 349 R CB -0.138 30.181 30.300 0.032 0.000 0.870 349 R HN 0.666 nan 8.270 nan 0.000 0.451 350 N N -0.287 118.463 118.700 0.083 0.000 2.299 350 N HA 0.036 4.775 4.740 -0.003 0.000 0.187 350 N C -0.068 175.493 175.510 0.085 0.000 1.099 350 N CA -0.305 52.786 53.050 0.069 0.000 0.867 350 N CB 0.381 38.898 38.487 0.051 0.000 0.974 350 N HN -0.024 nan 8.380 nan 0.000 0.477 351 I N 1.661 122.308 120.570 0.129 0.000 2.428 351 I HA 0.148 4.316 4.170 -0.003 0.000 0.289 351 I C -0.606 175.623 176.117 0.187 0.000 1.019 351 I CA -0.608 60.791 61.300 0.165 0.000 1.351 351 I CB 0.431 38.590 38.000 0.266 0.000 1.412 351 I HN -0.086 nan 8.210 nan 0.000 0.513 352 R N 6.949 127.534 120.500 0.142 0.000 2.437 352 R HA 0.394 4.733 4.340 -0.003 0.000 0.310 352 R C -1.525 174.858 176.300 0.139 0.000 0.955 352 R CA -0.664 55.524 56.100 0.146 0.000 0.851 352 R CB 0.997 31.336 30.300 0.064 0.000 1.161 352 R HN 0.539 nan 8.270 nan 0.000 0.446 353 Y N 0.221 120.551 120.300 0.051 0.000 2.446 353 Y HA 0.392 4.941 4.550 -0.003 0.000 0.338 353 Y C 1.255 177.165 175.900 0.017 0.000 1.055 353 Y CA -0.448 57.675 58.100 0.039 0.000 1.101 353 Y CB 2.204 40.691 38.460 0.045 0.000 1.221 353 Y HN 0.586 nan 8.280 nan 0.000 0.460 354 T N -1.337 113.266 114.554 0.081 0.000 2.870 354 T HA 0.760 5.108 4.350 -0.003 0.000 0.277 354 T C -1.101 173.576 174.700 -0.038 0.000 1.000 354 T CA -0.715 61.340 62.100 -0.077 0.000 0.982 354 T CB 1.823 70.597 68.868 -0.157 0.000 1.249 354 T HN 0.767 nan 8.240 nan 0.000 0.589 355 H N -2.862 116.215 119.070 0.012 0.000 3.042 355 H HA 0.818 5.372 4.556 -0.003 0.000 0.346 355 H C -0.291 175.025 175.328 -0.021 0.000 1.294 355 H CA -0.754 55.302 56.048 0.013 0.000 1.141 355 H CB 1.244 31.057 29.762 0.085 0.000 1.872 355 H HN 1.207 nan 8.280 nan 0.000 0.541 356 G N -0.244 108.545 108.800 -0.017 0.000 2.324 356 G HA2 0.426 4.384 3.960 -0.003 0.000 0.293 356 G HA3 0.426 4.384 3.960 -0.003 0.000 0.293 356 G C -1.010 173.230 174.900 -1.101 0.000 1.297 356 G CA -0.578 44.349 45.100 -0.288 0.000 0.853 356 G HN 1.163 nan 8.290 nan 0.000 0.535 357 S N -0.486 114.650 115.700 -0.940 0.000 2.593 357 S HA 0.490 4.959 4.470 -0.003 0.000 0.269 357 S C 1.815 176.092 174.600 -0.538 0.000 1.334 357 S CA 0.790 58.431 58.200 -0.933 0.000 1.015 357 S CB 1.265 64.266 63.200 -0.331 0.000 0.912 357 S HN 2.070 nan 8.310 nan 0.000 0.541 358 G N 1.290 109.831 108.800 -0.432 0.000 2.446 358 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.217 358 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.217 358 G C 1.667 176.420 174.900 -0.245 0.000 1.168 358 G CA 1.069 45.987 45.100 -0.304 0.000 0.771 358 G HN 1.087 nan 8.290 nan 0.000 0.551 359 S N 0.124 115.730 115.700 -0.157 0.000 2.423 359 S HA 0.010 4.479 4.470 -0.003 0.000 0.231 359 S C 1.926 176.473 174.600 -0.088 0.000 1.014 359 S CA 1.456 59.605 58.200 -0.084 0.000 0.965 359 S CB -0.027 63.160 63.200 -0.022 0.000 0.785 359 S HN 0.354 nan 8.310 nan 0.000 0.495 360 E N 1.093 121.223 120.200 -0.116 0.000 2.140 360 E HA 0.112 4.460 4.350 -0.003 0.000 0.191 360 E C 2.135 178.660 176.600 -0.124 0.000 0.973 360 E CA 0.816 57.160 56.400 -0.092 0.000 0.829 360 E CB -0.487 29.175 29.700 -0.064 0.000 0.781 360 E HN 0.552 nan 8.360 nan 0.000 0.466 361 S N -0.370 115.217 115.700 -0.190 0.000 2.425 361 S HA 0.104 4.572 4.470 -0.003 0.000 0.225 361 S C 1.732 176.193 174.600 -0.232 0.000 1.024 361 S CA 0.348 58.428 58.200 -0.200 0.000 0.951 361 S CB 0.231 63.289 63.200 -0.235 0.000 0.796 361 S HN 0.035 nan 8.310 nan 0.000 0.498 362 L N -1.155 119.868 121.223 -0.334 0.000 3.076 362 L HA 0.445 4.784 4.340 -0.003 0.000 0.173 362 L C -0.501 176.099 176.870 -0.449 0.000 1.343 362 L CA -0.242 54.248 54.840 -0.584 0.000 0.894 362 L CB 0.233 41.705 42.059 -0.979 0.000 1.372 362 L HN 0.468 nan 8.230 nan 0.000 0.565 363 Y N -3.300 116.964 120.300 -0.060 0.000 2.841 363 Y HA 0.360 4.909 4.550 -0.003 0.000 0.373 363 Y C -1.094 174.789 175.900 -0.028 0.000 1.170 363 Y CA -1.443 56.632 58.100 -0.043 0.000 1.196 363 Y CB 0.143 38.579 38.460 -0.040 0.000 1.433 363 Y HN -0.126 nan 8.280 nan 0.000 0.479 364 L N 2.390 123.739 121.223 0.211 0.000 2.525 364 L HA 0.440 4.778 4.340 -0.003 0.000 0.278 364 L C 0.235 177.245 176.870 0.234 0.000 1.218 364 L CA 0.522 55.455 54.840 0.153 0.000 0.878 364 L CB 0.797 42.906 42.059 0.083 0.000 1.127 364 L HN 0.863 nan 8.230 nan 0.000 0.492 365 A N 5.378 128.319 122.820 0.202 0.000 3.044 365 A HA 0.454 4.772 4.320 -0.003 0.000 0.289 365 A C -2.599 175.112 177.584 0.211 0.000 1.236 365 A CA -0.860 51.309 52.037 0.220 0.000 0.871 365 A CB 0.244 19.431 19.000 0.312 0.000 1.424 365 A HN 0.389 nan 8.150 nan 0.000 0.564 366 P HA 0.472 nan 4.420 nan 0.000 0.276 366 P C 0.926 178.372 177.300 0.244 0.000 1.252 366 P CA 1.405 64.667 63.100 0.269 0.000 0.802 366 P CB 1.079 32.908 31.700 0.216 0.000 1.035 367 G N -0.705 108.297 108.800 0.337 0.000 2.141 367 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.242 367 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.242 367 G C 0.467 175.626 174.900 0.431 0.000 0.982 367 G CA -0.153 45.197 45.100 0.416 0.000 0.662 367 G HN 0.887 nan 8.290 nan 0.000 0.527 368 G N -0.160 108.856 108.800 0.360 0.000 2.448 368 G HA2 0.624 4.582 3.960 -0.003 0.000 0.285 368 G HA3 0.624 4.582 3.960 -0.003 0.000 0.285 368 G C 1.197 176.158 174.900 0.101 0.000 1.176 368 G CA 0.839 46.096 45.100 0.262 0.000 0.852 368 G HN 1.182 nan 8.290 nan 0.000 0.530 369 S N 0.821 116.339 115.700 -0.303 0.000 2.368 369 S HA -0.184 4.284 4.470 -0.003 0.000 0.225 369 S C 1.640 176.062 174.600 -0.297 0.000 1.030 369 S CA 1.715 59.456 58.200 -0.766 0.000 0.999 369 S CB -0.313 62.224 63.200 -1.106 0.000 0.844 369 S HN 0.588 nan 8.310 nan 0.000 0.459 370 D N 1.744 122.096 120.400 -0.081 0.000 2.117 370 D HA -0.106 4.533 4.640 -0.003 0.000 0.197 370 D C 1.480 177.781 176.300 0.001 0.000 0.987 370 D CA 1.514 55.492 54.000 -0.038 0.000 0.829 370 D CB -0.285 40.600 40.800 0.141 0.000 0.961 370 D HN 0.316 nan 8.370 nan 0.000 0.460 371 D N -0.946 119.532 120.400 0.130 0.000 2.117 371 D HA -0.115 4.523 4.640 -0.003 0.000 0.198 371 D C 1.637 178.155 176.300 0.364 0.000 0.982 371 D CA 0.511 54.684 54.000 0.289 0.000 0.828 371 D CB -0.566 40.479 40.800 0.408 0.000 0.967 371 D HN 0.410 nan 8.370 nan 0.000 0.464 372 W N 1.312 122.694 121.300 0.136 0.000 2.355 372 W HA -0.163 4.495 4.660 -0.003 0.000 0.309 372 W C 1.963 178.487 176.519 0.008 0.000 1.206 372 W CA 0.842 58.249 57.345 0.103 0.000 1.284 372 W CB -0.473 29.046 29.460 0.098 0.000 1.145 372 W HN -0.082 nan 8.180 nan 0.000 0.502 373 I N -0.080 120.221 120.570 -0.448 0.000 2.439 373 I HA -0.161 4.007 4.170 -0.003 0.000 0.251 373 I C 2.308 178.165 176.117 -0.433 0.000 1.139 373 I CA 1.428 62.255 61.300 -0.788 0.000 1.438 373 I CB -1.126 36.425 38.000 -0.747 0.000 1.085 373 I HN 0.209 nan 8.210 nan 0.000 0.427 374 Y N 1.233 121.345 120.300 -0.312 0.000 2.145 374 Y HA -0.258 4.290 4.550 -0.003 0.000 0.286 374 Y C 2.112 177.913 175.900 -0.164 0.000 1.145 374 Y CA 2.056 60.029 58.100 -0.212 0.000 1.148 374 Y CB -0.438 37.918 38.460 -0.174 0.000 0.981 374 Y HN 0.201 nan 8.280 nan 0.000 0.507 375 D N 0.162 120.502 120.400 -0.100 0.000 2.219 375 D HA -0.159 4.479 4.640 -0.003 0.000 0.205 375 D C 2.192 178.326 176.300 -0.276 0.000 0.970 375 D CA 0.842 54.764 54.000 -0.130 0.000 0.851 375 D CB -0.266 40.611 40.800 0.127 0.000 0.943 375 D HN 0.404 nan 8.370 nan 0.000 0.488 376 L N -0.676 120.294 121.223 -0.422 0.000 2.376 376 L HA 0.007 4.346 4.340 -0.003 0.000 0.219 376 L C 1.286 177.951 176.870 -0.342 0.000 1.133 376 L CA 1.232 55.812 54.840 -0.434 0.000 0.816 376 L CB 0.082 41.721 42.059 -0.700 0.000 0.933 376 L HN 0.248 nan 8.230 nan 0.000 0.449 377 G N -0.414 108.164 108.800 -0.370 0.000 2.273 377 G HA2 -0.158 3.801 3.960 -0.003 0.000 0.162 377 G HA3 -0.158 3.801 3.960 -0.003 0.000 0.162 377 G C 0.218 174.954 174.900 -0.272 0.000 1.006 377 G CA -0.491 44.417 45.100 -0.321 0.000 0.704 377 G HN 0.168 nan 8.290 nan 0.000 0.487 378 I N 2.008 122.429 120.570 -0.248 0.000 2.329 378 I HA 0.154 4.323 4.170 -0.003 0.000 0.295 378 I C 1.612 177.671 176.117 -0.097 0.000 1.109 378 I CA 0.021 61.258 61.300 -0.105 0.000 1.297 378 I CB 1.249 39.236 38.000 -0.022 0.000 1.433 378 I HN 0.176 nan 8.210 nan 0.000 0.509 379 K N 5.527 125.830 120.400 -0.161 0.000 2.057 379 K HA -0.129 4.190 4.320 -0.003 0.000 0.206 379 K C 0.104 176.555 176.600 -0.247 0.000 1.050 379 K CA 1.379 57.501 56.287 -0.275 0.000 0.935 379 K CB 0.114 32.288 32.500 -0.544 0.000 0.715 379 K HN 0.434 nan 8.250 nan 0.000 0.439 380 Y N 1.178 121.542 120.300 0.107 0.000 2.714 380 Y HA 0.237 4.785 4.550 -0.003 0.000 0.333 380 Y C -0.685 175.256 175.900 0.069 0.000 1.220 380 Y CA -0.448 57.710 58.100 0.097 0.000 1.513 380 Y CB 0.748 39.396 38.460 0.313 0.000 1.435 380 Y HN -0.147 nan 8.280 nan 0.000 0.489 381 S N 3.530 119.115 115.700 -0.191 0.000 2.596 381 S HA 0.672 5.140 4.470 -0.003 0.000 0.318 381 S C -0.980 173.449 174.600 -0.286 0.000 1.097 381 S CA -0.608 57.610 58.200 0.031 0.000 1.080 381 S CB 0.437 63.694 63.200 0.095 0.000 0.991 381 S HN 0.307 nan 8.310 nan 0.000 0.471 382 F N 0.670 120.821 119.950 0.334 0.000 2.588 382 F HA 0.537 5.063 4.527 -0.003 0.000 0.314 382 F C 0.535 176.486 175.800 0.252 0.000 1.069 382 F CA -0.753 57.387 58.000 0.234 0.000 0.931 382 F CB 2.015 41.123 39.000 0.180 0.000 1.260 382 F HN 0.211 nan 8.300 nan 0.000 0.465 383 T N 2.248 117.020 114.554 0.364 0.000 2.797 383 T HA 0.427 4.775 4.350 -0.003 0.000 0.279 383 T C -1.479 173.387 174.700 0.277 0.000 0.991 383 T CA -0.315 61.962 62.100 0.296 0.000 0.979 383 T CB 0.644 69.584 68.868 0.120 0.000 0.943 383 T HN 0.287 nan 8.240 nan 0.000 0.444 384 F N 3.165 123.226 119.950 0.185 0.000 2.426 384 F HA 0.402 4.927 4.527 -0.003 0.000 0.348 384 F C 0.169 176.066 175.800 0.162 0.000 1.124 384 F CA -1.248 56.831 58.000 0.132 0.000 1.008 384 F CB 1.135 40.155 39.000 0.034 0.000 1.139 384 F HN 0.365 nan 8.300 nan 0.000 0.452 385 E N 6.947 127.416 120.200 0.449 0.000 2.109 385 E HA 0.290 4.639 4.350 -0.003 0.000 0.278 385 E C -0.185 176.685 176.600 0.450 0.000 0.954 385 E CA -0.279 56.334 56.400 0.355 0.000 0.779 385 E CB 1.752 31.541 29.700 0.148 0.000 1.093 385 E HN 0.641 nan 8.360 nan 0.000 0.401 386 L N 1.862 123.309 121.223 0.373 0.000 2.600 386 L HA 0.350 4.689 4.340 -0.003 0.000 0.221 386 L C 1.357 178.352 176.870 0.207 0.000 1.197 386 L CA -0.674 54.357 54.840 0.320 0.000 0.838 386 L CB 0.257 42.430 42.059 0.190 0.000 1.474 386 L HN 0.253 nan 8.230 nan 0.000 0.514 387 R N 0.189 120.790 120.500 0.167 0.000 2.707 387 R HA 0.070 4.408 4.340 -0.003 0.000 0.270 387 R C -0.768 175.574 176.300 0.069 0.000 1.083 387 R CA -0.411 55.728 56.100 0.064 0.000 1.182 387 R CB 0.402 30.740 30.300 0.064 0.000 1.084 387 R HN 0.636 nan 8.270 nan 0.000 0.528 388 D N 0.121 120.493 120.400 -0.047 0.000 2.443 388 D HA 0.110 4.748 4.640 -0.003 0.000 0.249 388 D C -0.001 176.274 176.300 -0.043 0.000 1.218 388 D CA -0.366 53.573 54.000 -0.102 0.000 1.108 388 D CB 0.234 40.920 40.800 -0.190 0.000 1.197 388 D HN 0.236 nan 8.370 nan 0.000 0.600 389 K N -1.513 118.832 120.400 -0.093 0.000 2.399 389 K HA 0.449 4.768 4.320 -0.003 0.000 0.204 389 K C 0.386 176.974 176.600 -0.020 0.000 1.023 389 K CA 0.229 56.514 56.287 -0.004 0.000 1.127 389 K CB 1.026 33.493 32.500 -0.055 0.000 0.856 389 K HN 0.622 nan 8.250 nan 0.000 0.514 390 G N 1.573 110.182 108.800 -0.318 0.000 2.205 390 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.180 390 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.180 390 G C 0.794 175.434 174.900 -0.434 0.000 1.004 390 G CA 0.188 44.996 45.100 -0.485 0.000 0.670 390 G HN 0.232 nan 8.290 nan 0.000 0.496 391 K N -0.429 119.729 120.400 -0.404 0.000 2.009 391 K HA -0.017 4.301 4.320 -0.003 0.000 0.210 391 K C 1.851 178.051 176.600 -0.667 0.000 1.049 391 K CA 1.963 57.944 56.287 -0.509 0.000 0.929 391 K CB -0.151 32.017 32.500 -0.553 0.000 0.714 391 K HN 0.506 nan 8.250 nan 0.000 0.440 392 Y N -0.691 119.383 120.300 -0.377 0.000 2.507 392 Y HA 0.188 4.736 4.550 -0.003 0.000 0.263 392 Y C 1.521 177.127 175.900 -0.488 0.000 1.093 392 Y CA 0.075 57.961 58.100 -0.357 0.000 1.285 392 Y CB 0.695 38.961 38.460 -0.323 0.000 1.115 392 Y HN 0.426 nan 8.280 nan 0.000 0.533 393 G N 1.258 109.646 108.800 -0.686 0.000 2.591 393 G HA2 -0.401 3.557 3.960 -0.003 0.000 0.298 393 G HA3 -0.401 3.557 3.960 -0.003 0.000 0.298 393 G C 0.650 175.107 174.900 -0.738 0.000 1.195 393 G CA 0.794 45.041 45.100 -1.421 0.000 0.989 393 G HN 0.220 nan 8.290 nan 0.000 0.551 394 F N 1.020 120.865 119.950 -0.175 0.000 2.365 394 F HA 0.244 4.769 4.527 -0.003 0.000 0.300 394 F C 2.215 177.906 175.800 -0.182 0.000 1.090 394 F CA 1.057 59.026 58.000 -0.051 0.000 1.408 394 F CB -0.269 38.712 39.000 -0.030 0.000 1.060 394 F HN 0.161 nan 8.300 nan 0.000 0.534 395 L N 1.359 122.545 121.223 -0.062 0.000 2.955 395 L HA 0.155 4.493 4.340 -0.003 0.000 0.238 395 L C -0.094 176.717 176.870 -0.098 0.000 1.359 395 L CA -0.561 54.195 54.840 -0.140 0.000 1.214 395 L CB -0.576 41.418 42.059 -0.108 0.000 1.600 395 L HN 0.006 nan 8.230 nan 0.000 0.442 396 L N 2.542 123.732 121.223 -0.055 0.000 2.477 396 L HA 0.248 4.587 4.340 -0.003 0.000 0.272 396 L C -1.984 174.903 176.870 0.029 0.000 1.157 396 L CA -1.078 53.725 54.840 -0.062 0.000 0.889 396 L CB 0.124 42.227 42.059 0.073 0.000 1.158 396 L HN -0.015 nan 8.230 nan 0.000 0.473 397 P HA 0.054 nan 4.420 nan 0.000 0.269 397 P C 0.150 177.540 177.300 0.150 0.000 1.215 397 P CA -0.093 63.003 63.100 -0.006 0.000 0.780 397 P CB 0.486 32.097 31.700 -0.147 0.000 0.898 398 E N 0.639 120.881 120.200 0.069 0.000 2.204 398 E HA -0.180 4.169 4.350 -0.003 0.000 0.195 398 E C 1.760 178.287 176.600 -0.121 0.000 0.990 398 E CA 1.551 57.857 56.400 -0.156 0.000 0.821 398 E CB -0.266 29.316 29.700 -0.196 0.000 0.750 398 E HN 0.533 nan 8.360 nan 0.000 0.477 399 S N 0.136 115.780 115.700 -0.093 0.000 2.440 399 S HA -0.194 4.274 4.470 -0.003 0.000 0.238 399 S C 1.528 175.947 174.600 -0.301 0.000 1.010 399 S CA 0.900 58.978 58.200 -0.204 0.000 0.972 399 S CB -0.409 62.623 63.200 -0.281 0.000 0.774 399 S HN 0.332 nan 8.310 nan 0.000 0.501 400 Y N 0.773 121.007 120.300 -0.110 0.000 2.466 400 Y HA 0.438 4.986 4.550 -0.003 0.000 0.272 400 Y C 1.812 177.651 175.900 -0.101 0.000 1.169 400 Y CA -0.483 57.562 58.100 -0.091 0.000 1.285 400 Y CB -0.343 38.076 38.460 -0.067 0.000 1.078 400 Y HN 0.249 nan 8.280 nan 0.000 0.523 401 I N -0.151 120.399 120.570 -0.034 0.000 2.202 401 I HA -0.300 3.868 4.170 -0.003 0.000 0.242 401 I C 2.710 178.646 176.117 -0.301 0.000 1.091 401 I CA 1.336 62.567 61.300 -0.115 0.000 1.368 401 I CB -0.234 37.668 38.000 -0.162 0.000 1.058 401 I HN 0.135 nan 8.210 nan 0.000 0.410 402 R N 1.369 121.716 120.500 -0.255 0.000 2.082 402 R HA -0.154 4.184 4.340 -0.003 0.000 0.234 402 R C -0.495 175.610 176.300 -0.324 0.000 1.136 402 R CA 2.040 57.910 56.100 -0.382 0.000 0.935 402 R CB -1.296 29.010 30.300 0.010 0.000 0.842 402 R HN 0.218 nan 8.270 nan 0.000 0.430 403 P HA -0.073 nan 4.420 nan 0.000 0.217 403 P C 0.868 178.179 177.300 0.019 0.000 1.150 403 P CA 1.528 64.589 63.100 -0.065 0.000 0.832 403 P CB -0.096 31.476 31.700 -0.214 0.000 0.787 404 T N -0.532 114.004 114.554 -0.030 0.000 2.737 404 T HA -0.098 4.250 4.350 -0.003 0.000 0.265 404 T C 2.024 176.672 174.700 -0.087 0.000 1.038 404 T CA 1.439 63.556 62.100 0.030 0.000 1.144 404 T CB -1.062 67.850 68.868 0.073 0.000 0.866 404 T HN 0.137 nan 8.240 nan 0.000 0.434 405 C N 1.383 120.488 119.300 -0.324 0.000 2.450 405 C HA 0.047 4.505 4.460 -0.003 0.000 0.279 405 C C 3.192 177.939 174.990 -0.405 0.000 1.335 405 C CA 0.381 59.136 59.018 -0.437 0.000 1.749 405 C CB -1.096 25.959 27.740 -1.142 0.000 1.963 405 C HN 0.526 nan 8.230 nan 0.000 0.501 406 S N 1.383 116.842 115.700 -0.402 0.000 2.368 406 S HA -0.190 4.279 4.470 -0.003 0.000 0.225 406 S C 1.866 176.459 174.600 -0.013 0.000 1.030 406 S CA 1.782 59.956 58.200 -0.043 0.000 0.999 406 S CB -0.474 62.765 63.200 0.066 0.000 0.844 406 S HN 0.868 nan 8.310 nan 0.000 0.459 407 E N 1.974 122.171 120.200 -0.006 0.000 2.072 407 E HA -0.032 4.317 4.350 -0.003 0.000 0.190 407 E C 2.159 178.711 176.600 -0.081 0.000 0.982 407 E CA 1.026 57.390 56.400 -0.060 0.000 0.803 407 E CB -0.420 29.313 29.700 0.055 0.000 0.755 407 E HN 0.446 nan 8.360 nan 0.000 0.453 408 A N 1.566 124.310 122.820 -0.128 0.000 1.933 408 A HA -0.113 4.205 4.320 -0.003 0.000 0.218 408 A C 2.227 179.755 177.584 -0.095 0.000 1.175 408 A CA 1.242 53.062 52.037 -0.363 0.000 0.628 408 A CB -0.592 17.880 19.000 -0.880 0.000 0.814 408 A HN 0.313 nan 8.150 nan 0.000 0.444 409 L N -0.159 121.193 121.223 0.215 0.000 2.046 409 L HA -0.093 4.245 4.340 -0.003 0.000 0.208 409 L C 2.384 179.356 176.870 0.169 0.000 1.077 409 L CA 1.760 56.809 54.840 0.348 0.000 0.747 409 L CB -0.496 41.761 42.059 0.330 0.000 0.896 409 L HN 0.152 nan 8.230 nan 0.000 0.432 410 V N -0.041 119.914 119.914 0.070 0.000 2.343 410 V HA -0.296 3.823 4.120 -0.003 0.000 0.247 410 V C 2.775 178.891 176.094 0.036 0.000 1.051 410 V CA 1.594 63.906 62.300 0.021 0.000 1.036 410 V CB -1.296 30.496 31.823 -0.051 0.000 0.654 410 V HN 0.605 nan 8.190 nan 0.000 0.451 411 A N -0.218 122.626 122.820 0.041 0.000 1.877 411 A HA -0.172 4.146 4.320 -0.003 0.000 0.216 411 A C 2.403 180.056 177.584 0.114 0.000 1.186 411 A CA 2.130 54.209 52.037 0.069 0.000 0.620 411 A CB -0.770 18.345 19.000 0.192 0.000 0.822 411 A HN 0.323 nan 8.150 nan 0.000 0.443 412 V N -0.043 119.977 119.914 0.177 0.000 2.332 412 V HA -0.292 3.827 4.120 -0.003 0.000 0.248 412 V C 3.062 179.294 176.094 0.229 0.000 1.055 412 V CA 2.053 64.488 62.300 0.225 0.000 1.038 412 V CB -1.265 30.754 31.823 0.326 0.000 0.651 412 V HN 0.634 nan 8.190 nan 0.000 0.450 413 A N -0.108 122.833 122.820 0.201 0.000 1.940 413 A HA -0.275 4.044 4.320 -0.003 0.000 0.219 413 A C 2.222 179.886 177.584 0.132 0.000 1.176 413 A CA 2.328 54.471 52.037 0.177 0.000 0.631 413 A CB -0.471 18.597 19.000 0.114 0.000 0.814 413 A HN 0.478 nan 8.150 nan 0.000 0.446 414 K N 0.314 120.765 120.400 0.085 0.000 2.057 414 K HA 0.029 4.347 4.320 -0.003 0.000 0.206 414 K C 1.594 178.221 176.600 0.044 0.000 1.050 414 K CA 1.470 57.789 56.287 0.053 0.000 0.935 414 K CB -0.568 31.944 32.500 0.019 0.000 0.715 414 K HN 0.503 nan 8.250 nan 0.000 0.439 415 I N 0.566 121.146 120.570 0.016 0.000 2.163 415 I HA -0.289 3.879 4.170 -0.003 0.000 0.243 415 I C 2.291 178.449 176.117 0.068 0.000 1.085 415 I CA 1.371 62.663 61.300 -0.014 0.000 1.347 415 I CB -0.525 37.431 38.000 -0.072 0.000 1.044 415 I HN 0.232 nan 8.210 nan 0.000 0.408 416 A N -0.186 122.724 122.820 0.150 0.000 1.908 416 A HA -0.268 4.050 4.320 -0.003 0.000 0.218 416 A C 2.500 180.151 177.584 0.111 0.000 1.181 416 A CA 2.357 54.502 52.037 0.179 0.000 0.627 416 A CB -0.852 18.359 19.000 0.352 0.000 0.818 416 A HN 0.419 nan 8.150 nan 0.000 0.445 417 S N -1.488 114.277 115.700 0.109 0.000 2.368 417 S HA -0.246 4.222 4.470 -0.003 0.000 0.225 417 S C 1.970 176.584 174.600 0.024 0.000 1.030 417 S CA 1.835 60.079 58.200 0.074 0.000 0.999 417 S CB -0.501 62.746 63.200 0.078 0.000 0.844 417 S HN 0.817 nan 8.310 nan 0.000 0.459 418 H N 0.287 119.313 119.070 -0.073 0.000 2.353 418 H HA 0.004 4.558 4.556 -0.003 0.000 0.300 418 H C 1.936 177.117 175.328 -0.245 0.000 1.090 418 H CA 2.004 57.970 56.048 -0.137 0.000 1.327 418 H CB -0.375 29.293 29.762 -0.156 0.000 1.383 418 H HN 0.237 nan 8.280 nan 0.000 0.508 419 V N -0.256 119.531 119.914 -0.212 0.000 2.287 419 V HA -0.280 3.838 4.120 -0.003 0.000 0.248 419 V C 2.536 178.540 176.094 -0.150 0.000 1.053 419 V CA 1.699 63.793 62.300 -0.343 0.000 1.027 419 V CB -0.650 31.064 31.823 -0.182 0.000 0.646 419 V HN 0.350 nan 8.190 nan 0.000 0.447 420 V N -0.543 119.324 119.914 -0.079 0.000 2.332 420 V HA -0.286 3.833 4.120 -0.003 0.000 0.248 420 V C 2.356 178.393 176.094 -0.094 0.000 1.055 420 V CA 2.162 64.431 62.300 -0.051 0.000 1.038 420 V CB -0.640 31.178 31.823 -0.009 0.000 0.651 420 V HN 0.502 nan 8.190 nan 0.000 0.450 421 K N -0.153 120.164 120.400 -0.139 0.000 2.366 421 K HA 0.037 4.355 4.320 -0.003 0.000 0.198 421 K C 1.303 177.805 176.600 -0.163 0.000 1.044 421 K CA 0.715 56.909 56.287 -0.155 0.000 0.973 421 K CB 0.045 32.439 32.500 -0.175 0.000 0.767 421 K HN 0.486 nan 8.250 nan 0.000 0.475 422 N N -0.392 118.201 118.700 -0.179 0.000 2.170 422 N HA 0.063 4.801 4.740 -0.003 0.000 0.222 422 N C -0.530 175.010 175.510 0.049 0.000 1.218 422 N CA 0.072 53.064 53.050 -0.096 0.000 0.889 422 N CB 1.487 39.866 38.487 -0.180 0.000 1.083 422 N HN -0.136 nan 8.380 nan 0.000 0.520 423 V N 0.000 119.938 119.914 0.040 0.000 2.409 423 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 423 V CA 0.000 62.353 62.300 0.088 0.000 1.235 423 V CB 0.000 31.900 31.823 0.128 0.000 1.184 423 V HN 0.000 nan 8.190 nan 0.000 0.556