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 1fcc_1_A DATA FIRST_RESID 238 DATA SEQUENCE PSVFLFPPKP KDTLMISRTP EVTcVVVDVS HEDPQVKFNW YVDGVQVHNA DATA SEQUENCE KTKPREQQYN STYRVVSVLT VLHQNWLDGK EYKcKVSNKA LPAPIEKTIS DATA SEQUENCE KAKGQPREPQ VYTLPPSREE MTKNQVSLTc LVKGFYPSDI AVEWESNGQP DATA SEQUENCE ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW QQGNVFScSV MHEALHNHYT DATA SEQUENCE QKSLSL 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 238 P HA 0.000 nan 4.420 nan 0.000 0.216 238 P C 0.000 177.275 177.300 -0.042 0.000 1.155 238 P CA 0.000 63.101 63.100 0.001 0.000 0.800 238 P CB 0.000 31.701 31.700 0.001 0.000 0.726 239 S N -0.802 114.857 115.700 -0.068 0.000 2.550 239 S HA 0.664 5.134 4.470 -0.001 0.000 0.270 239 S C -1.152 173.224 174.600 -0.375 0.000 1.145 239 S CA -0.489 57.565 58.200 -0.244 0.000 0.852 239 S CB 1.373 64.383 63.200 -0.317 0.000 1.119 239 S HN 0.418 nan 8.310 nan 0.000 0.465 240 V N 3.394 122.990 119.914 -0.529 0.000 2.713 240 V HA 0.725 4.845 4.120 -0.001 0.000 0.307 240 V C -1.242 174.369 176.094 -0.805 0.000 1.052 240 V CA -0.439 61.598 62.300 -0.438 0.000 0.967 240 V CB 1.211 32.879 31.823 -0.259 0.000 1.019 240 V HN 0.786 nan 8.190 nan 0.000 0.459 241 F N 3.150 123.044 119.950 -0.093 0.000 2.653 241 F HA 0.516 5.042 4.527 -0.001 0.000 0.327 241 F C -0.584 174.767 175.800 -0.748 0.000 1.195 241 F CA -0.599 57.232 58.000 -0.280 0.000 0.993 241 F CB 1.592 40.546 39.000 -0.075 0.000 1.259 241 F HN 0.247 nan 8.300 nan 0.000 0.478 242 L N 4.312 125.242 121.223 -0.488 0.000 2.334 242 L HA 0.710 5.050 4.340 -0.001 0.000 0.277 242 L C -1.396 175.061 176.870 -0.689 0.000 1.075 242 L CA -0.461 54.082 54.840 -0.495 0.000 0.804 242 L CB 0.494 42.470 42.059 -0.137 0.000 1.174 242 L HN 0.330 nan 8.230 nan 0.000 0.438 243 F N 4.748 124.823 119.950 0.208 0.000 2.561 243 F HA 0.582 5.109 4.527 -0.001 0.000 0.313 243 F C -2.231 173.633 175.800 0.107 0.000 1.126 243 F CA -2.219 55.869 58.000 0.147 0.000 0.918 243 F CB 1.388 40.446 39.000 0.097 0.000 1.199 243 F HN 0.375 nan 8.300 nan 0.000 0.444 244 P HA 0.232 nan 4.420 nan 0.000 0.276 244 P C -2.644 174.540 177.300 -0.193 0.000 1.244 244 P CA -1.385 61.749 63.100 0.057 0.000 0.801 244 P CB 0.749 32.671 31.700 0.369 0.000 1.006 245 P HA 0.109 nan 4.420 nan 0.000 0.270 245 P C -0.336 176.787 177.300 -0.294 0.000 1.223 245 P CA 0.086 62.884 63.100 -0.504 0.000 0.785 245 P CB 0.674 31.867 31.700 -0.845 0.000 0.923 246 K N 2.717 122.997 120.400 -0.200 0.000 2.297 246 K HA 0.149 4.468 4.320 -0.001 0.000 0.286 246 K C -1.457 175.067 176.600 -0.127 0.000 1.053 246 K CA -1.632 54.579 56.287 -0.126 0.000 0.940 246 K CB 0.399 32.839 32.500 -0.100 0.000 1.019 246 K HN 0.267 nan 8.250 nan 0.000 0.475 247 P HA -0.342 nan 4.420 nan 0.000 0.226 247 P C 0.927 178.170 177.300 -0.095 0.000 1.154 247 P CA 1.725 64.784 63.100 -0.069 0.000 0.918 247 P CB 0.240 31.896 31.700 -0.074 0.000 0.790 248 K N -0.800 119.544 120.400 -0.094 0.000 2.097 248 K HA -0.143 4.176 4.320 -0.001 0.000 0.205 248 K C 1.515 178.043 176.600 -0.120 0.000 1.050 248 K CA 1.492 57.722 56.287 -0.096 0.000 0.938 248 K CB -0.371 32.090 32.500 -0.065 0.000 0.718 248 K HN 0.031 nan 8.250 nan 0.000 0.442 249 D N -0.145 120.185 120.400 -0.117 0.000 2.309 249 D HA -0.112 4.528 4.640 -0.001 0.000 0.212 249 D C 1.642 177.865 176.300 -0.128 0.000 0.968 249 D CA 1.586 55.521 54.000 -0.108 0.000 0.882 249 D CB 0.175 40.911 40.800 -0.107 0.000 0.918 249 D HN 0.495 nan 8.370 nan 0.000 0.503 250 T N -2.536 111.914 114.554 -0.173 0.000 3.023 250 T HA 0.130 4.480 4.350 -0.001 0.000 0.249 250 T C 2.051 176.554 174.700 -0.329 0.000 1.050 250 T CA -0.160 61.844 62.100 -0.160 0.000 1.088 250 T CB -0.181 68.637 68.868 -0.082 0.000 0.946 250 T HN 0.056 nan 8.240 nan 0.000 0.480 251 L N -0.181 120.856 121.223 -0.311 0.000 2.418 251 L HA 0.407 4.746 4.340 -0.001 0.000 0.218 251 L C 0.769 177.398 176.870 -0.401 0.000 1.125 251 L CA 0.503 55.084 54.840 -0.433 0.000 0.835 251 L CB -0.357 41.543 42.059 -0.266 0.000 0.953 251 L HN 0.287 nan 8.230 nan 0.000 0.454 252 M N -0.339 119.057 119.600 -0.341 0.000 2.149 252 M HA 0.181 4.661 4.480 -0.001 0.000 0.342 252 M C 0.704 176.767 176.300 -0.394 0.000 1.068 252 M CA -0.545 54.597 55.300 -0.263 0.000 0.991 252 M CB 2.340 34.853 32.600 -0.144 0.000 1.596 252 M HN -0.151 nan 8.290 nan 0.000 0.439 253 I N 1.442 121.833 120.570 -0.299 0.000 2.163 253 I HA -0.274 3.896 4.170 -0.001 0.000 0.243 253 I C 2.483 178.587 176.117 -0.022 0.000 1.085 253 I CA 1.975 63.148 61.300 -0.211 0.000 1.347 253 I CB -0.548 37.427 38.000 -0.041 0.000 1.044 253 I HN 0.839 nan 8.210 nan 0.000 0.408 254 S N 0.380 116.060 115.700 -0.033 0.000 2.571 254 S HA -0.061 4.408 4.470 -0.001 0.000 0.245 254 S C 1.268 175.884 174.600 0.026 0.000 0.976 254 S CA 0.333 58.538 58.200 0.007 0.000 0.954 254 S CB -0.338 62.853 63.200 -0.015 0.000 0.756 254 S HN 0.325 nan 8.310 nan 0.000 0.535 255 R N 0.230 120.749 120.500 0.031 0.000 2.740 255 R HA 0.576 4.916 4.340 -0.001 0.000 0.223 255 R C -0.638 175.771 176.300 0.181 0.000 1.362 255 R CA -0.349 55.784 56.100 0.055 0.000 1.069 255 R CB 0.713 31.005 30.300 -0.015 0.000 1.739 255 R HN 0.237 nan 8.270 nan 0.000 0.533 256 T N 1.824 116.438 114.554 0.100 0.000 2.965 256 T HA 0.319 4.668 4.350 -0.001 0.000 0.306 256 T C -2.686 171.995 174.700 -0.031 0.000 0.991 256 T CA -1.585 60.530 62.100 0.026 0.000 1.001 256 T CB 1.779 70.618 68.868 -0.049 0.000 0.984 256 T HN 0.353 nan 8.240 nan 0.000 0.446 257 P HA 0.448 nan 4.420 nan 0.000 0.286 257 P C -0.793 176.359 177.300 -0.245 0.000 1.269 257 P CA -0.369 62.618 63.100 -0.189 0.000 0.787 257 P CB 1.216 32.803 31.700 -0.188 0.000 0.920 258 E N 1.301 121.341 120.200 -0.266 0.000 2.256 258 E HA 0.403 4.753 4.350 -0.001 0.000 0.268 258 E C -0.998 175.459 176.600 -0.238 0.000 0.877 258 E CA -1.109 55.153 56.400 -0.230 0.000 0.757 258 E CB 2.527 32.130 29.700 -0.162 0.000 1.183 258 E HN 0.132 nan 8.360 nan 0.000 0.418 259 V N 2.543 122.343 119.914 -0.189 0.000 2.394 259 V HA 0.265 4.385 4.120 -0.001 0.000 0.282 259 V C -0.143 176.025 176.094 0.124 0.000 1.031 259 V CA -0.286 62.006 62.300 -0.013 0.000 0.881 259 V CB 1.770 33.692 31.823 0.165 0.000 0.982 259 V HN 0.679 nan 8.190 nan 0.000 0.451 260 T N 4.557 119.249 114.554 0.230 0.000 2.756 260 T HA 0.234 4.584 4.350 -0.001 0.000 0.290 260 T C -0.407 174.489 174.700 0.327 0.000 0.985 260 T CA -0.119 62.149 62.100 0.279 0.000 0.955 260 T CB 0.656 69.722 68.868 0.329 0.000 0.930 260 T HN 0.759 nan 8.240 nan 0.000 0.451 261 c N 5.611 124.455 118.600 0.406 0.000 2.273 261 c HA 0.732 5.301 4.570 -0.001 0.000 0.328 261 c C -0.117 174.141 174.090 0.279 0.000 1.275 261 c CA -0.322 56.220 56.329 0.354 0.000 1.704 261 c CB -0.892 42.023 42.510 0.676 0.000 2.326 261 c HN 0.682 nan 8.230 nan 0.000 0.517 262 V N 7.464 127.519 119.914 0.235 0.000 2.444 262 V HA 0.447 4.566 4.120 -0.001 0.000 0.294 262 V C -0.244 176.044 176.094 0.323 0.000 1.022 262 V CA -0.305 62.197 62.300 0.336 0.000 0.850 262 V CB 1.889 34.020 31.823 0.513 0.000 0.992 262 V HN 0.738 nan 8.190 nan 0.000 0.426 263 V N 6.334 126.441 119.914 0.322 0.000 2.472 263 V HA 0.705 4.825 4.120 -0.001 0.000 0.290 263 V C -0.081 176.162 176.094 0.249 0.000 1.037 263 V CA -0.506 61.938 62.300 0.241 0.000 0.908 263 V CB 1.686 33.655 31.823 0.242 0.000 0.985 263 V HN 0.733 nan 8.190 nan 0.000 0.454 264 V N 0.096 120.132 119.914 0.202 0.000 3.040 264 V HA 0.754 4.874 4.120 -0.001 0.000 0.312 264 V C -0.339 175.841 176.094 0.144 0.000 1.115 264 V CA -0.851 61.580 62.300 0.217 0.000 0.998 264 V CB 1.934 33.944 31.823 0.312 0.000 1.042 264 V HN 0.784 nan 8.190 nan 0.000 0.433 265 D N 0.829 121.310 120.400 0.134 0.000 2.873 265 D HA -0.143 4.497 4.640 -0.001 0.000 0.228 265 D C 0.974 177.313 176.300 0.065 0.000 1.122 265 D CA 1.019 55.069 54.000 0.083 0.000 0.758 265 D CB -1.089 39.751 40.800 0.066 0.000 1.094 265 D HN 0.615 nan 8.370 nan 0.000 0.434 266 V N -0.085 119.886 119.914 0.096 0.000 2.594 266 V HA -0.223 3.897 4.120 -0.001 0.000 0.253 266 V C 1.515 177.623 176.094 0.024 0.000 1.069 266 V CA 1.740 64.097 62.300 0.095 0.000 1.082 266 V CB -0.694 31.249 31.823 0.201 0.000 0.680 266 V HN 0.824 nan 8.190 nan 0.000 0.469 267 S N -0.765 114.872 115.700 -0.104 0.000 3.849 267 S HA -0.295 4.174 4.470 -0.001 0.000 0.654 267 S C 0.634 175.042 174.600 -0.319 0.000 1.808 267 S CA 0.840 58.929 58.200 -0.185 0.000 1.951 267 S CB -0.979 62.208 63.200 -0.021 0.000 0.330 267 S HN 0.552 nan 8.310 nan 0.000 1.627 268 H N 0.935 120.014 119.070 0.015 0.000 2.681 268 H HA 0.227 4.783 4.556 -0.001 0.000 0.268 268 H C 1.694 177.090 175.328 0.113 0.000 0.967 268 H CA 1.012 57.092 56.048 0.053 0.000 1.233 268 H CB -0.026 29.709 29.762 -0.045 0.000 1.445 268 H HN 0.746 nan 8.280 nan 0.000 0.494 269 E N 0.532 120.833 120.200 0.168 0.000 2.474 269 E HA 0.036 4.386 4.350 -0.001 0.000 0.194 269 E C -0.156 176.501 176.600 0.095 0.000 1.041 269 E CA 0.334 56.807 56.400 0.120 0.000 0.874 269 E CB 0.618 30.367 29.700 0.083 0.000 0.914 269 E HN 0.240 nan 8.360 nan 0.000 0.498 270 D N 0.798 121.254 120.400 0.094 0.000 2.468 270 D HA 0.086 4.726 4.640 -0.001 0.000 0.272 270 D C -2.135 174.213 176.300 0.079 0.000 1.221 270 D CA -0.986 53.055 54.000 0.069 0.000 0.860 270 D CB 1.684 42.510 40.800 0.043 0.000 1.190 270 D HN 0.052 nan 8.370 nan 0.000 0.509 271 P HA 0.072 nan 4.420 nan 0.000 0.275 271 P C 0.232 177.554 177.300 0.035 0.000 1.310 271 P CA 0.003 63.152 63.100 0.081 0.000 0.904 271 P CB 0.994 32.744 31.700 0.083 0.000 1.381 272 Q N 1.079 120.896 119.800 0.028 0.000 2.534 272 Q HA 0.204 4.543 4.340 -0.001 0.000 0.223 272 Q C -0.456 175.548 176.000 0.006 0.000 1.239 272 Q CA 0.051 55.865 55.803 0.019 0.000 0.936 272 Q CB 0.688 29.434 28.738 0.013 0.000 1.457 272 Q HN 0.013 nan 8.270 nan 0.000 0.547 273 V N 3.719 123.644 119.914 0.020 0.000 2.270 273 V HA 0.133 4.252 4.120 -0.001 0.000 0.263 273 V C 0.435 176.456 176.094 -0.121 0.000 1.066 273 V CA -0.524 61.739 62.300 -0.061 0.000 0.857 273 V CB 0.602 32.416 31.823 -0.015 0.000 1.099 273 V HN 0.467 nan 8.190 nan 0.000 0.476 274 K N 3.590 123.909 120.400 -0.135 0.000 2.382 274 K HA 0.287 4.607 4.320 -0.001 0.000 0.275 274 K C -0.989 175.449 176.600 -0.269 0.000 1.009 274 K CA -0.068 56.170 56.287 -0.082 0.000 0.970 274 K CB 0.399 32.877 32.500 -0.036 0.000 0.934 274 K HN 0.394 nan 8.250 nan 0.000 0.479 275 F N 2.973 122.975 119.950 0.086 0.000 2.427 275 F HA 0.297 4.824 4.527 -0.001 0.000 0.346 275 F C -0.265 175.638 175.800 0.172 0.000 1.120 275 F CA -0.639 57.457 58.000 0.160 0.000 1.033 275 F CB 1.584 40.736 39.000 0.253 0.000 1.126 275 F HN 0.526 nan 8.300 nan 0.000 0.462 276 N N 3.126 121.970 118.700 0.241 0.000 2.399 276 N HA 0.405 5.144 4.740 -0.001 0.000 0.280 276 N C -1.869 173.620 175.510 -0.033 0.000 1.008 276 N CA -0.535 52.563 53.050 0.080 0.000 0.894 276 N CB 1.081 39.599 38.487 0.051 0.000 1.273 276 N HN 0.400 nan 8.380 nan 0.000 0.486 277 W N 2.773 123.897 121.300 -0.294 0.000 2.600 277 W HA 0.431 5.091 4.660 -0.001 0.000 0.325 277 W C -1.087 175.212 176.519 -0.366 0.000 1.034 277 W CA -0.477 56.783 57.345 -0.142 0.000 1.226 277 W CB 0.786 30.253 29.460 0.013 0.000 1.379 277 W HN 0.375 nan 8.180 nan 0.000 0.466 278 Y N 2.005 122.405 120.300 0.167 0.000 2.361 278 Y HA 0.542 5.092 4.550 -0.001 0.000 0.337 278 Y C -0.130 175.759 175.900 -0.018 0.000 0.965 278 Y CA -1.615 56.524 58.100 0.064 0.000 1.091 278 Y CB 1.116 39.582 38.460 0.010 0.000 1.182 278 Y HN -0.028 nan 8.280 nan 0.000 0.450 279 V N 3.272 123.223 119.914 0.062 0.000 2.385 279 V HA 0.112 4.232 4.120 -0.001 0.000 0.269 279 V C 0.237 176.263 176.094 -0.114 0.000 1.043 279 V CA -0.360 61.843 62.300 -0.161 0.000 0.906 279 V CB 0.782 32.515 31.823 -0.150 0.000 0.995 279 V HN 0.948 nan 8.190 nan 0.000 0.467 280 D N 4.145 124.444 120.400 -0.168 0.000 2.792 280 D HA -0.206 4.433 4.640 -0.001 0.000 0.231 280 D C 1.142 177.418 176.300 -0.040 0.000 1.160 280 D CA 2.287 56.232 54.000 -0.092 0.000 0.697 280 D CB -1.007 39.747 40.800 -0.076 0.000 1.070 280 D HN 1.205 nan 8.370 nan 0.000 0.426 281 G N -2.635 106.159 108.800 -0.011 0.000 2.792 281 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.201 281 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.201 281 G C 0.384 175.330 174.900 0.076 0.000 1.322 281 G CA 0.391 45.489 45.100 -0.002 0.000 0.910 281 G HN 1.271 nan 8.290 nan 0.000 0.535 282 V N 0.593 120.549 119.914 0.071 0.000 2.963 282 V HA 0.594 4.713 4.120 -0.001 0.000 0.306 282 V C 0.530 176.732 176.094 0.181 0.000 1.077 282 V CA 0.430 62.789 62.300 0.097 0.000 1.124 282 V CB 1.388 33.225 31.823 0.024 0.000 0.987 282 V HN 0.766 nan 8.190 nan 0.000 0.487 283 Q N 2.090 122.000 119.800 0.184 0.000 2.267 283 Q HA 0.557 4.897 4.340 -0.001 0.000 0.255 283 Q C -0.659 175.232 176.000 -0.182 0.000 0.923 283 Q CA -0.765 55.050 55.803 0.019 0.000 0.925 283 Q CB 1.734 30.472 28.738 0.000 0.000 1.195 283 Q HN 1.013 nan 8.270 nan 0.000 0.417 284 V N 2.088 121.924 119.914 -0.129 0.000 2.294 284 V HA 0.281 4.400 4.120 -0.001 0.000 0.272 284 V C 0.239 176.315 176.094 -0.030 0.000 1.027 284 V CA -0.474 61.757 62.300 -0.115 0.000 0.823 284 V CB 0.380 32.200 31.823 -0.005 0.000 1.030 284 V HN 0.922 nan 8.190 nan 0.000 0.457 285 H N 3.174 122.224 119.070 -0.034 0.000 2.480 285 H HA 0.007 4.562 4.556 -0.001 0.000 0.305 285 H C 1.052 176.356 175.328 -0.039 0.000 1.035 285 H CA 1.957 57.984 56.048 -0.035 0.000 1.221 285 H CB 0.160 29.909 29.762 -0.023 0.000 1.449 285 H HN 0.608 nan 8.280 nan 0.000 0.597 286 N N 1.061 119.840 118.700 0.131 0.000 2.484 286 N HA 0.140 4.879 4.740 -0.001 0.000 0.245 286 N C 1.026 176.525 175.510 -0.019 0.000 1.184 286 N CA -0.050 53.017 53.050 0.028 0.000 0.884 286 N CB 0.475 38.975 38.487 0.022 0.000 1.182 286 N HN 0.361 nan 8.380 nan 0.000 0.493 287 A N 0.760 123.562 122.820 -0.030 0.000 2.023 287 A HA -0.267 4.052 4.320 -0.001 0.000 0.223 287 A C 2.023 179.557 177.584 -0.083 0.000 1.180 287 A CA 1.847 53.852 52.037 -0.053 0.000 0.659 287 A CB -0.026 18.944 19.000 -0.050 0.000 0.817 287 A HN 0.365 nan 8.150 nan 0.000 0.466 288 K N -4.488 115.844 120.400 -0.113 0.000 2.990 288 K HA -0.041 4.279 4.320 -0.001 0.000 0.294 288 K C -0.769 175.739 176.600 -0.155 0.000 2.999 288 K CA 1.516 57.728 56.287 -0.126 0.000 1.605 288 K CB -0.884 31.523 32.500 -0.155 0.000 3.210 288 K HN 0.937 nan 8.250 nan 0.000 0.293 289 T N 1.395 115.799 114.554 -0.250 0.000 1.247 289 T HA -0.108 4.241 4.350 -0.001 0.000 0.692 289 T C -0.408 174.161 174.700 -0.218 0.000 0.971 289 T CA 1.176 63.095 62.100 -0.301 0.000 3.665 289 T CB -1.075 67.666 68.868 -0.210 0.000 2.085 289 T HN 0.462 nan 8.240 nan 0.000 0.386 290 K N 3.569 123.815 120.400 -0.256 0.000 2.498 290 K HA 0.705 5.024 4.320 -0.001 0.000 0.254 290 K C -2.705 173.763 176.600 -0.220 0.000 0.933 290 K CA -2.084 54.090 56.287 -0.188 0.000 0.806 290 K CB 2.642 35.049 32.500 -0.156 0.000 1.301 290 K HN 0.319 nan 8.250 nan 0.000 0.432 291 P HA 0.561 nan 4.420 nan 0.000 0.352 291 P C -1.923 175.319 177.300 -0.097 0.000 1.163 291 P CA -0.915 62.083 63.100 -0.170 0.000 0.775 291 P CB 1.109 32.731 31.700 -0.129 0.000 1.524 292 R N -0.865 119.595 120.500 -0.067 0.000 8.048 292 R HA 0.012 4.352 4.340 -0.001 0.000 0.252 292 R C -1.251 175.018 176.300 -0.052 0.000 0.817 292 R CA -0.286 55.781 56.100 -0.054 0.000 1.982 292 R CB -0.499 29.773 30.300 -0.047 0.000 1.148 292 R HN 0.472 nan 8.270 nan 0.000 0.960 293 E N 2.865 123.006 120.200 -0.099 0.000 2.384 293 E HA 0.021 4.371 4.350 -0.001 0.000 0.266 293 E C -0.832 175.701 176.600 -0.113 0.000 1.012 293 E CA 0.471 56.770 56.400 -0.169 0.000 0.901 293 E CB 0.818 30.306 29.700 -0.352 0.000 0.967 293 E HN 0.366 nan 8.360 nan 0.000 0.435 294 Q N 3.285 123.024 119.800 -0.101 0.000 2.414 294 Q HA 0.126 4.465 4.340 -0.001 0.000 0.256 294 Q C -1.193 174.435 176.000 -0.620 0.000 0.974 294 Q CA -0.313 55.343 55.803 -0.245 0.000 0.723 294 Q CB 1.913 30.625 28.738 -0.043 0.000 1.281 294 Q HN 0.464 nan 8.270 nan 0.000 0.470 295 Q N 3.190 122.738 119.800 -0.419 0.000 2.267 295 Q HA 0.439 4.779 4.340 -0.001 0.000 0.255 295 Q C -1.475 174.165 176.000 -0.601 0.000 0.923 295 Q CA -0.205 55.426 55.803 -0.286 0.000 0.925 295 Q CB 0.591 29.404 28.738 0.125 0.000 1.195 295 Q HN 0.537 nan 8.270 nan 0.000 0.417 296 Y N 1.311 121.645 120.300 0.056 0.000 2.851 296 Y HA 0.269 4.818 4.550 -0.001 0.000 0.359 296 Y C 0.257 176.165 175.900 0.013 0.000 1.231 296 Y CA -0.971 57.152 58.100 0.038 0.000 1.106 296 Y CB -0.452 38.037 38.460 0.049 0.000 1.409 296 Y HN 0.816 nan 8.280 nan 0.000 0.454 297 N N 0.341 119.187 118.700 0.243 0.000 3.921 297 N HA -0.332 4.407 4.740 -0.001 0.000 0.220 297 N C 0.591 176.164 175.510 0.104 0.000 0.235 297 N CA 3.238 56.363 53.050 0.125 0.000 2.805 297 N CB -1.550 36.996 38.487 0.099 0.000 1.351 297 N HN 1.321 nan 8.380 nan 0.000 0.341 298 S N -0.801 114.961 115.700 0.102 0.000 2.725 298 S HA 0.175 4.644 4.470 -0.001 0.000 0.196 298 S C -0.662 173.934 174.600 -0.007 0.000 0.803 298 S CA 0.882 59.152 58.200 0.116 0.000 1.452 298 S CB -0.737 62.515 63.200 0.086 0.000 1.273 298 S HN 1.124 nan 8.310 nan 0.000 0.575 299 T N -0.880 113.623 114.554 -0.085 0.000 2.896 299 T HA 0.790 5.140 4.350 -0.001 0.000 0.297 299 T C -0.666 173.941 174.700 -0.155 0.000 1.108 299 T CA -0.473 61.502 62.100 -0.210 0.000 1.004 299 T CB 1.344 70.204 68.868 -0.014 0.000 1.159 299 T HN 0.045 nan 8.240 nan 0.000 0.499 300 Y N 0.651 120.887 120.300 -0.106 0.000 2.378 300 Y HA 0.715 5.264 4.550 -0.001 0.000 0.351 300 Y C 1.248 177.259 175.900 0.185 0.000 1.351 300 Y CA -1.309 56.779 58.100 -0.019 0.000 1.616 300 Y CB 0.730 39.146 38.460 -0.073 0.000 1.622 300 Y HN 0.761 nan 8.280 nan 0.000 0.568 301 R N 0.771 121.522 120.500 0.419 0.000 3.107 301 R HA 0.388 4.728 4.340 -0.001 0.000 0.251 301 R C -2.372 174.093 176.300 0.275 0.000 1.818 301 R CA -0.173 56.162 56.100 0.392 0.000 1.228 301 R CB 0.202 30.845 30.300 0.572 0.000 1.459 301 R HN 0.446 nan 8.270 nan 0.000 0.520 302 V N 3.221 123.276 119.914 0.236 0.000 2.637 302 V HA 0.314 4.433 4.120 -0.001 0.000 0.296 302 V C 0.241 176.463 176.094 0.213 0.000 1.046 302 V CA -0.305 62.119 62.300 0.206 0.000 1.066 302 V CB 1.353 33.360 31.823 0.307 0.000 0.968 302 V HN 0.287 nan 8.190 nan 0.000 0.483 303 V N 3.335 123.292 119.914 0.073 0.000 2.623 303 V HA 0.550 4.670 4.120 -0.001 0.000 0.304 303 V C -0.157 175.792 176.094 -0.241 0.000 1.054 303 V CA -0.249 62.050 62.300 -0.002 0.000 0.882 303 V CB 1.926 33.794 31.823 0.075 0.000 1.002 303 V HN 0.944 nan 8.190 nan 0.000 0.424 304 S N 3.295 118.735 115.700 -0.433 0.000 2.607 304 S HA 0.920 5.389 4.470 -0.001 0.000 0.303 304 S C -1.040 173.383 174.600 -0.295 0.000 1.086 304 S CA -0.467 57.407 58.200 -0.544 0.000 0.995 304 S CB 1.856 64.420 63.200 -1.060 0.000 1.084 304 S HN 0.658 nan 8.310 nan 0.000 0.507 305 V N 3.746 123.427 119.914 -0.388 0.000 2.612 305 V HA 0.498 4.618 4.120 -0.001 0.000 0.301 305 V C -1.020 174.736 176.094 -0.563 0.000 1.059 305 V CA -0.869 61.208 62.300 -0.372 0.000 0.886 305 V CB 1.223 32.923 31.823 -0.205 0.000 1.007 305 V HN 0.789 nan 8.190 nan 0.000 0.426 306 L N 3.789 124.539 121.223 -0.789 0.000 2.257 306 L HA 0.659 4.998 4.340 -0.001 0.000 0.290 306 L C 0.430 177.105 176.870 -0.324 0.000 1.044 306 L CA 0.617 55.058 54.840 -0.666 0.000 0.810 306 L CB 1.436 42.940 42.059 -0.925 0.000 1.193 306 L HN 0.715 nan 8.230 nan 0.000 0.425 307 T N 5.141 119.553 114.554 -0.236 0.000 2.769 307 T HA 0.302 4.651 4.350 -0.001 0.000 0.293 307 T C 0.443 175.067 174.700 -0.127 0.000 0.931 307 T CA -0.141 61.852 62.100 -0.178 0.000 1.139 307 T CB 0.072 68.849 68.868 -0.153 0.000 0.881 307 T HN 0.474 nan 8.240 nan 0.000 0.532 308 V N 4.238 124.053 119.914 -0.166 0.000 3.336 308 V HA 0.379 4.498 4.120 -0.001 0.000 0.304 308 V C 0.241 176.270 176.094 -0.108 0.000 1.073 308 V CA -0.930 61.304 62.300 -0.109 0.000 1.074 308 V CB 1.055 32.677 31.823 -0.335 0.000 1.161 308 V HN 0.542 nan 8.190 nan 0.000 0.460 309 L N 0.324 121.559 121.223 0.020 0.000 2.287 309 L HA 0.442 4.782 4.340 -0.001 0.000 0.287 309 L C 0.973 177.881 176.870 0.064 0.000 1.022 309 L CA 0.287 55.113 54.840 -0.023 0.000 0.814 309 L CB 0.630 42.742 42.059 0.087 0.000 1.217 309 L HN 0.638 nan 8.230 nan 0.000 0.420 310 H N 1.530 120.631 119.070 0.051 0.000 2.267 310 H HA -0.280 4.274 4.556 -0.002 0.000 0.291 310 H C 1.239 176.647 175.328 0.134 0.000 1.094 310 H CA 2.450 58.530 56.048 0.053 0.000 1.227 310 H CB 0.205 29.970 29.762 0.005 0.000 1.351 310 H HN 0.697 nan 8.280 nan 0.000 0.483 311 Q N 0.103 120.055 119.800 0.253 0.000 2.170 311 Q HA -0.125 4.214 4.340 -0.001 0.000 0.203 311 Q C 2.042 178.167 176.000 0.208 0.000 0.976 311 Q CA 0.984 56.911 55.803 0.206 0.000 0.858 311 Q CB 0.094 28.925 28.738 0.155 0.000 0.907 311 Q HN 0.460 nan 8.270 nan 0.000 0.433 312 N N 0.262 119.103 118.700 0.234 0.000 2.080 312 N HA -0.181 4.558 4.740 -0.001 0.000 0.189 312 N C 1.203 176.909 175.510 0.326 0.000 1.036 312 N CA 1.002 54.208 53.050 0.260 0.000 0.846 312 N CB -0.531 38.138 38.487 0.304 0.000 1.015 312 N HN 0.435 nan 8.380 nan 0.000 0.423 313 W N 1.592 123.007 121.300 0.193 0.000 2.321 313 W HA -0.145 4.514 4.660 -0.002 0.000 0.306 313 W C 1.602 178.189 176.519 0.114 0.000 1.217 313 W CA 0.732 58.162 57.345 0.143 0.000 1.257 313 W CB -0.463 29.003 29.460 0.010 0.000 1.145 313 W HN 0.051 nan 8.180 nan 0.000 0.509 314 L N 0.874 122.277 121.223 0.301 0.000 2.456 314 L HA -0.122 4.217 4.340 -0.001 0.000 0.224 314 L C 1.404 178.327 176.870 0.088 0.000 1.148 314 L CA 1.535 56.485 54.840 0.185 0.000 0.825 314 L CB -0.590 41.615 42.059 0.243 0.000 0.937 314 L HN -0.220 nan 8.230 nan 0.000 0.450 315 D N -0.383 120.069 120.400 0.086 0.000 2.402 315 D HA 0.191 4.831 4.640 -0.001 0.000 0.216 315 D C 0.838 177.144 176.300 0.011 0.000 1.128 315 D CA 0.683 54.715 54.000 0.053 0.000 0.833 315 D CB 0.339 41.184 40.800 0.075 0.000 0.971 315 D HN 0.195 nan 8.370 nan 0.000 0.503 316 G N 2.334 111.103 108.800 -0.052 0.000 2.392 316 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.290 316 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.290 316 G C 0.213 175.098 174.900 -0.024 0.000 1.032 316 G CA 0.090 45.128 45.100 -0.102 0.000 1.269 316 G HN 0.111 nan 8.290 nan 0.000 0.511 317 K N -0.062 120.371 120.400 0.054 0.000 2.132 317 K HA 0.436 4.755 4.320 -0.001 0.000 0.241 317 K C 0.230 176.883 176.600 0.088 0.000 1.000 317 K CA -0.668 55.669 56.287 0.083 0.000 0.911 317 K CB 1.373 33.964 32.500 0.151 0.000 1.093 317 K HN 0.396 nan 8.250 nan 0.000 0.460 318 E N 1.604 121.781 120.200 -0.038 0.000 2.134 318 E HA 0.172 4.521 4.350 -0.001 0.000 0.278 318 E C -1.168 175.352 176.600 -0.134 0.000 0.959 318 E CA -0.463 55.932 56.400 -0.007 0.000 0.783 318 E CB 0.852 30.537 29.700 -0.026 0.000 1.095 318 E HN 0.302 nan 8.360 nan 0.000 0.399 319 Y N 2.124 122.524 120.300 0.167 0.000 2.341 319 Y HA 0.231 4.780 4.550 -0.001 0.000 0.340 319 Y C 0.513 176.464 175.900 0.085 0.000 0.997 319 Y CA -0.363 57.874 58.100 0.228 0.000 1.149 319 Y CB 1.057 39.753 38.460 0.393 0.000 1.171 319 Y HN 0.199 nan 8.280 nan 0.000 0.494 320 K N 3.370 123.814 120.400 0.075 0.000 2.307 320 K HA 0.529 4.848 4.320 -0.001 0.000 0.263 320 K C -1.382 174.936 176.600 -0.469 0.000 0.973 320 K CA -0.554 55.681 56.287 -0.087 0.000 0.846 320 K CB 0.918 33.444 32.500 0.043 0.000 1.100 320 K HN 0.796 nan 8.250 nan 0.000 0.438 321 c N 5.146 123.363 118.600 -0.638 0.000 2.281 321 c HA 0.461 5.030 4.570 -0.001 0.000 0.325 321 c C -0.657 173.199 174.090 -0.391 0.000 1.282 321 c CA -0.639 55.124 56.329 -0.944 0.000 1.640 321 c CB -0.351 41.701 42.510 -0.764 0.000 2.288 321 c HN 0.928 nan 8.230 nan 0.000 0.507 322 K N 5.589 125.826 120.400 -0.273 0.000 2.449 322 K HA 0.630 4.949 4.320 -0.001 0.000 0.257 322 K C -1.219 175.257 176.600 -0.208 0.000 0.989 322 K CA -0.379 55.840 56.287 -0.113 0.000 0.916 322 K CB 1.046 33.626 32.500 0.134 0.000 1.136 322 K HN 0.624 nan 8.250 nan 0.000 0.439 323 V N 2.846 122.598 119.914 -0.270 0.000 2.472 323 V HA 0.463 4.583 4.120 -0.001 0.000 0.290 323 V C -0.376 175.564 176.094 -0.258 0.000 1.037 323 V CA -0.419 61.634 62.300 -0.412 0.000 0.908 323 V CB 1.685 33.298 31.823 -0.350 0.000 0.985 323 V HN 0.807 nan 8.190 nan 0.000 0.454 324 S N 4.418 119.963 115.700 -0.258 0.000 2.556 324 S HA 0.671 5.140 4.470 -0.001 0.000 0.271 324 S C -1.044 173.480 174.600 -0.127 0.000 1.135 324 S CA -0.823 57.289 58.200 -0.147 0.000 0.858 324 S CB 1.901 65.042 63.200 -0.099 0.000 1.114 324 S HN 0.982 nan 8.310 nan 0.000 0.468 325 N N 1.030 119.683 118.700 -0.079 0.000 3.217 325 N HA 0.083 4.822 4.740 -0.001 0.000 0.236 325 N C -0.278 175.214 175.510 -0.030 0.000 1.136 325 N CA -0.521 52.499 53.050 -0.050 0.000 0.997 325 N CB 0.779 39.238 38.487 -0.047 0.000 1.658 325 N HN 0.326 nan 8.380 nan 0.000 0.527 326 K N 1.200 121.591 120.400 -0.015 0.000 2.286 326 K HA -0.091 4.228 4.320 -0.001 0.000 0.203 326 K C 1.514 178.110 176.600 -0.006 0.000 1.045 326 K CA 1.517 57.799 56.287 -0.009 0.000 0.935 326 K CB -0.378 32.121 32.500 -0.001 0.000 0.737 326 K HN 0.616 nan 8.250 nan 0.000 0.460 327 A N 0.869 123.687 122.820 -0.004 0.000 2.255 327 A HA 0.019 4.339 4.320 -0.001 0.000 0.206 327 A C 0.672 178.250 177.584 -0.011 0.000 1.193 327 A CA 0.267 52.304 52.037 -0.001 0.000 0.794 327 A CB -0.253 18.751 19.000 0.007 0.000 0.794 327 A HN 0.169 nan 8.150 nan 0.000 0.481 328 L N -1.251 119.961 121.223 -0.020 0.000 2.350 328 L HA 0.564 4.903 4.340 -0.001 0.000 0.260 328 L C -1.796 175.058 176.870 -0.026 0.000 1.015 328 L CA -1.537 53.286 54.840 -0.027 0.000 0.821 328 L CB 1.765 43.799 42.059 -0.042 0.000 1.370 328 L HN -0.053 nan 8.230 nan 0.000 0.416 329 P HA 0.196 nan 4.420 nan 0.000 0.217 329 P C -0.511 176.772 177.300 -0.028 0.000 1.154 329 P CA 0.664 63.750 63.100 -0.023 0.000 0.841 329 P CB 0.596 32.283 31.700 -0.021 0.000 0.790 330 A N -0.529 122.269 122.820 -0.036 0.000 2.606 330 A HA 0.614 4.934 4.320 -0.001 0.000 0.293 330 A C -2.987 174.564 177.584 -0.054 0.000 1.082 330 A CA -1.512 50.500 52.037 -0.041 0.000 0.685 330 A CB 0.238 19.216 19.000 -0.037 0.000 1.284 330 A HN -0.185 nan 8.150 nan 0.000 0.408 331 P HA 0.191 nan 4.420 nan 0.000 0.261 331 P C -0.729 176.521 177.300 -0.083 0.000 1.173 331 P CA 0.621 63.678 63.100 -0.072 0.000 0.760 331 P CB 0.144 31.809 31.700 -0.059 0.000 0.783 332 I N 2.911 123.419 120.570 -0.104 0.000 2.498 332 I HA 0.303 4.472 4.170 -0.001 0.000 0.301 332 I C 0.564 176.608 176.117 -0.122 0.000 0.984 332 I CA -0.399 60.833 61.300 -0.112 0.000 1.204 332 I CB 1.422 39.344 38.000 -0.131 0.000 1.362 332 I HN 0.300 nan 8.210 nan 0.000 0.471 333 E N 5.147 125.277 120.200 -0.117 0.000 2.302 333 E HA 0.321 4.670 4.350 -0.001 0.000 0.263 333 E C -1.467 175.063 176.600 -0.116 0.000 0.897 333 E CA -0.724 55.602 56.400 -0.122 0.000 0.809 333 E CB 1.886 31.518 29.700 -0.114 0.000 1.270 333 E HN 0.395 nan 8.360 nan 0.000 0.410 334 K N 1.733 122.052 120.400 -0.135 0.000 2.182 334 K HA 0.497 4.817 4.320 -0.001 0.000 0.262 334 K C -0.144 176.401 176.600 -0.090 0.000 0.957 334 K CA -0.699 55.525 56.287 -0.106 0.000 0.842 334 K CB 1.751 34.181 32.500 -0.117 0.000 1.099 334 K HN 0.464 nan 8.250 nan 0.000 0.438 335 T N -0.582 113.948 114.554 -0.039 0.000 2.938 335 T HA 0.774 5.124 4.350 -0.001 0.000 0.285 335 T C -0.274 174.457 174.700 0.052 0.000 1.028 335 T CA -0.904 61.196 62.100 0.001 0.000 1.005 335 T CB 1.207 70.074 68.868 -0.002 0.000 1.157 335 T HN 0.630 nan 8.240 nan 0.000 0.550 336 I N -0.572 120.067 120.570 0.113 0.000 2.828 336 I HA 0.563 4.732 4.170 -0.001 0.000 0.295 336 I C -1.531 174.671 176.117 0.141 0.000 1.459 336 I CA -0.198 61.194 61.300 0.153 0.000 1.015 336 I CB 2.060 40.205 38.000 0.242 0.000 1.345 336 I HN 0.858 nan 8.210 nan 0.000 0.449 337 S N 3.024 118.736 115.700 0.020 0.000 2.638 337 S HA 0.513 4.982 4.470 -0.001 0.000 0.274 337 S C -1.679 172.674 174.600 -0.412 0.000 1.157 337 S CA -0.763 57.324 58.200 -0.188 0.000 0.826 337 S CB 2.031 65.170 63.200 -0.102 0.000 1.139 337 S HN 0.642 nan 8.310 nan 0.000 0.474 338 K N 1.238 121.203 120.400 -0.725 0.000 2.276 338 K HA 0.748 5.067 4.320 -0.001 0.000 0.283 338 K C 0.169 176.614 176.600 -0.258 0.000 1.044 338 K CA -0.150 55.743 56.287 -0.656 0.000 0.944 338 K CB 0.397 32.324 32.500 -0.955 0.000 1.012 338 K HN 0.650 nan 8.250 nan 0.000 0.472 339 A N 3.777 126.519 122.820 -0.130 0.000 2.642 339 A HA -0.037 4.282 4.320 -0.001 0.000 0.228 339 A C -0.569 177.005 177.584 -0.017 0.000 1.045 339 A CA 0.561 52.570 52.037 -0.046 0.000 0.760 339 A CB -0.263 18.689 19.000 -0.080 0.000 0.958 339 A HN 0.805 nan 8.150 nan 0.000 0.505 340 K N 0.622 121.068 120.400 0.078 0.000 2.270 340 K HA 0.708 5.028 4.320 -0.001 0.000 0.255 340 K C 0.019 176.781 176.600 0.270 0.000 0.936 340 K CA 0.184 56.543 56.287 0.119 0.000 0.809 340 K CB 2.289 34.832 32.500 0.072 0.000 1.131 340 K HN 1.392 nan 8.250 nan 0.000 0.427 341 G N 1.126 110.095 108.800 0.282 0.000 2.368 341 G HA2 0.006 3.966 3.960 -0.001 0.000 0.303 341 G HA3 0.006 3.966 3.960 -0.001 0.000 0.303 341 G C -1.743 173.321 174.900 0.273 0.000 1.590 341 G CA -1.019 44.269 45.100 0.313 0.000 0.938 341 G HN 0.238 nan 8.290 nan 0.000 0.675 342 Q N 1.156 121.035 119.800 0.131 0.000 2.289 342 Q HA 0.261 4.600 4.340 -0.001 0.000 0.273 342 Q C -1.886 174.241 176.000 0.212 0.000 1.029 342 Q CA -1.073 54.800 55.803 0.117 0.000 0.896 342 Q CB 1.156 29.924 28.738 0.049 0.000 1.182 342 Q HN 0.488 nan 8.270 nan 0.000 0.385 343 P HA 0.176 nan 4.420 nan 0.000 0.276 343 P C -0.605 176.821 177.300 0.210 0.000 1.235 343 P CA -0.112 63.145 63.100 0.262 0.000 0.772 343 P CB 0.875 32.639 31.700 0.108 0.000 0.871 344 R N 2.212 122.897 120.500 0.308 0.000 2.265 344 R HA 0.189 4.529 4.340 -0.001 0.000 0.328 344 R C 0.528 176.985 176.300 0.263 0.000 0.969 344 R CA -0.659 55.583 56.100 0.236 0.000 0.832 344 R CB 1.150 31.591 30.300 0.235 0.000 1.139 344 R HN 0.561 nan 8.270 nan 0.000 0.457 345 E N 5.739 126.030 120.200 0.151 0.000 2.465 345 E HA 0.018 4.368 4.350 -0.001 0.000 0.260 345 E C -1.969 174.756 176.600 0.209 0.000 0.980 345 E CA -1.208 55.270 56.400 0.131 0.000 0.927 345 E CB 0.701 30.438 29.700 0.061 0.000 0.934 345 E HN 0.247 nan 8.360 nan 0.000 0.459 346 P HA 0.096 nan 4.420 nan 0.000 0.281 346 P C -1.188 176.161 177.300 0.082 0.000 1.249 346 P CA -0.260 63.007 63.100 0.279 0.000 0.810 346 P CB 0.976 32.857 31.700 0.302 0.000 1.008 347 Q N 0.416 120.222 119.800 0.011 0.000 2.282 347 Q HA 0.472 4.812 4.340 -0.001 0.000 0.260 347 Q C -0.848 174.947 176.000 -0.342 0.000 0.964 347 Q CA -0.967 54.715 55.803 -0.201 0.000 0.880 347 Q CB 1.996 30.588 28.738 -0.244 0.000 1.286 347 Q HN 0.217 nan 8.270 nan 0.000 0.445 348 V N 3.756 123.412 119.914 -0.429 0.000 2.284 348 V HA 0.301 4.420 4.120 -0.001 0.000 0.274 348 V C -1.164 174.693 176.094 -0.396 0.000 1.023 348 V CA -0.742 61.338 62.300 -0.367 0.000 0.808 348 V CB -0.315 31.356 31.823 -0.254 0.000 1.035 348 V HN 0.609 nan 8.190 nan 0.000 0.445 349 Y N 1.921 122.198 120.300 -0.038 0.000 2.453 349 Y HA 0.752 5.301 4.550 -0.000 0.000 0.326 349 Y C 0.911 176.799 175.900 -0.020 0.000 1.186 349 Y CA -1.070 57.021 58.100 -0.016 0.000 1.200 349 Y CB 1.865 40.329 38.460 0.007 0.000 1.247 349 Y HN 0.610 nan 8.280 nan 0.000 0.482 350 T N 1.104 115.772 114.554 0.189 0.000 2.861 350 T HA 0.836 5.185 4.350 -0.001 0.000 0.287 350 T C -1.094 173.703 174.700 0.162 0.000 1.003 350 T CA -0.938 61.243 62.100 0.136 0.000 0.977 350 T CB 0.989 69.913 68.868 0.093 0.000 0.996 350 T HN 0.510 nan 8.240 nan 0.000 0.448 351 L N 2.095 123.413 121.223 0.159 0.000 2.386 351 L HA 0.712 5.051 4.340 -0.001 0.000 0.271 351 L C -2.546 174.369 176.870 0.075 0.000 0.993 351 L CA -2.552 52.364 54.840 0.127 0.000 0.819 351 L CB 2.150 44.284 42.059 0.125 0.000 1.294 351 L HN 0.402 nan 8.230 nan 0.000 0.414 352 P HA 0.335 nan 4.420 nan 0.000 0.279 352 P C -2.675 174.546 177.300 -0.131 0.000 1.282 352 P CA -1.415 61.632 63.100 -0.089 0.000 0.788 352 P CB -0.040 31.760 31.700 0.166 0.000 1.139 353 P HA 0.022 nan 4.420 nan 0.000 0.273 353 P C 0.113 177.389 177.300 -0.039 0.000 1.250 353 P CA 0.015 63.005 63.100 -0.183 0.000 0.793 353 P CB 0.322 31.855 31.700 -0.279 0.000 1.011 354 S N 0.143 115.824 115.700 -0.030 0.000 2.576 354 S HA 0.078 4.548 4.470 -0.001 0.000 0.276 354 S C 1.554 176.171 174.600 0.030 0.000 1.339 354 S CA -0.466 57.736 58.200 0.005 0.000 1.039 354 S CB 0.064 63.260 63.200 -0.007 0.000 0.902 354 S HN 0.290 nan 8.310 nan 0.000 0.516 355 R N 2.356 122.883 120.500 0.045 0.000 2.127 355 R HA -0.105 4.235 4.340 -0.001 0.000 0.238 355 R C 1.802 178.126 176.300 0.041 0.000 1.134 355 R CA 1.802 57.936 56.100 0.056 0.000 0.975 355 R CB -0.209 30.120 30.300 0.050 0.000 0.865 355 R HN 0.756 nan 8.270 nan 0.000 0.447 356 E N 0.236 120.450 120.200 0.024 0.000 2.285 356 E HA -0.141 4.209 4.350 -0.001 0.000 0.194 356 E C 1.556 178.161 176.600 0.009 0.000 0.997 356 E CA 0.395 56.804 56.400 0.015 0.000 0.845 356 E CB 0.132 29.837 29.700 0.008 0.000 0.782 356 E HN 0.346 nan 8.360 nan 0.000 0.491 357 E N 0.270 120.471 120.200 0.002 0.000 2.502 357 E HA -0.066 4.283 4.350 -0.001 0.000 0.194 357 E C 1.618 178.220 176.600 0.004 0.000 1.062 357 E CA 0.035 56.428 56.400 -0.011 0.000 0.867 357 E CB 0.247 29.924 29.700 -0.038 0.000 0.888 357 E HN 0.157 nan 8.360 nan 0.000 0.510 358 M N -0.043 119.576 119.600 0.031 0.000 2.319 358 M HA -0.071 4.408 4.480 -0.001 0.000 0.265 358 M C 1.930 178.259 176.300 0.048 0.000 1.068 358 M CA 1.014 56.351 55.300 0.062 0.000 1.118 358 M CB -0.642 32.016 32.600 0.096 0.000 1.395 358 M HN 0.030 nan 8.290 nan 0.000 0.435 359 T N 0.931 115.504 114.554 0.031 0.000 2.869 359 T HA -0.095 4.254 4.350 -0.001 0.000 0.270 359 T C 1.170 175.881 174.700 0.019 0.000 1.082 359 T CA 0.995 63.109 62.100 0.023 0.000 1.123 359 T CB -0.002 68.875 68.868 0.015 0.000 0.856 359 T HN 0.295 nan 8.240 nan 0.000 0.499 360 K N 1.008 121.416 120.400 0.015 0.000 2.362 360 K HA 0.283 4.603 4.320 -0.001 0.000 0.245 360 K C 1.252 177.861 176.600 0.015 0.000 1.040 360 K CA -0.562 55.730 56.287 0.008 0.000 0.961 360 K CB 0.243 32.740 32.500 -0.006 0.000 1.252 360 K HN -0.006 nan 8.250 nan 0.000 0.503 361 N N 0.098 118.802 118.700 0.006 0.000 2.333 361 N HA -0.071 4.668 4.740 -0.001 0.000 0.178 361 N C -0.345 175.169 175.510 0.007 0.000 1.018 361 N CA 0.696 53.752 53.050 0.009 0.000 0.882 361 N CB 0.556 39.044 38.487 0.002 0.000 0.984 361 N HN 0.361 nan 8.380 nan 0.000 0.434 362 Q N 0.767 120.559 119.800 -0.013 0.000 2.331 362 Q HA 0.374 4.714 4.340 -0.001 0.000 0.272 362 Q C -1.042 174.919 176.000 -0.064 0.000 1.062 362 Q CA -0.623 55.159 55.803 -0.035 0.000 0.806 362 Q CB 3.095 31.802 28.738 -0.052 0.000 1.312 362 Q HN -0.040 nan 8.270 nan 0.000 0.431 363 V N -1.274 118.579 119.914 -0.101 0.000 2.994 363 V HA 0.758 4.878 4.120 -0.001 0.000 0.318 363 V C -0.409 175.523 176.094 -0.270 0.000 1.085 363 V CA -0.689 61.511 62.300 -0.167 0.000 0.998 363 V CB 2.100 33.807 31.823 -0.193 0.000 1.063 363 V HN 0.689 nan 8.190 nan 0.000 0.447 364 S N 2.830 118.361 115.700 -0.282 0.000 2.433 364 S HA 0.670 5.140 4.470 -0.001 0.000 0.310 364 S C -0.462 173.912 174.600 -0.378 0.000 1.097 364 S CA -0.447 57.569 58.200 -0.307 0.000 1.103 364 S CB 0.804 63.888 63.200 -0.194 0.000 0.992 364 S HN 0.659 nan 8.310 nan 0.000 0.469 365 L N 3.383 124.313 121.223 -0.489 0.000 2.265 365 L HA 0.384 4.724 4.340 -0.001 0.000 0.288 365 L C 0.314 177.118 176.870 -0.110 0.000 1.058 365 L CA -0.221 54.374 54.840 -0.408 0.000 0.809 365 L CB 0.901 42.603 42.059 -0.596 0.000 1.179 365 L HN 0.528 nan 8.230 nan 0.000 0.429 366 T N 1.661 116.274 114.554 0.098 0.000 2.867 366 T HA 0.269 4.618 4.350 -0.001 0.000 0.282 366 T C -0.640 174.276 174.700 0.360 0.000 1.000 366 T CA -0.367 61.887 62.100 0.256 0.000 1.042 366 T CB 1.457 70.451 68.868 0.209 0.000 0.973 366 T HN 0.636 nan 8.240 nan 0.000 0.465 367 c N 5.603 124.411 118.600 0.348 0.000 2.455 367 c HA 0.663 5.232 4.570 -0.001 0.000 0.321 367 c C -0.456 173.629 174.090 -0.009 0.000 1.102 367 c CA -0.976 55.404 56.329 0.084 0.000 1.413 367 c CB -1.308 41.066 42.510 -0.226 0.000 1.952 367 c HN 0.854 nan 8.230 nan 0.000 0.428 368 L N 6.804 128.001 121.223 -0.043 0.000 2.371 368 L HA 0.727 5.066 4.340 -0.001 0.000 0.272 368 L C -0.442 176.337 176.870 -0.153 0.000 1.124 368 L CA 0.441 55.162 54.840 -0.198 0.000 0.816 368 L CB 1.554 43.565 42.059 -0.081 0.000 1.129 368 L HN 0.543 nan 8.230 nan 0.000 0.448 369 V N 5.305 125.138 119.914 -0.134 0.000 2.516 369 V HA 0.389 4.509 4.120 -0.001 0.000 0.271 369 V C -0.371 175.784 176.094 0.102 0.000 0.992 369 V CA -0.801 61.504 62.300 0.009 0.000 0.857 369 V CB 0.741 32.625 31.823 0.102 0.000 1.047 369 V HN 0.862 nan 8.190 nan 0.000 0.455 370 K N 1.618 122.040 120.400 0.036 0.000 2.306 370 K HA 0.888 5.208 4.320 -0.001 0.000 0.236 370 K C 0.496 177.093 176.600 -0.005 0.000 1.013 370 K CA -0.255 56.031 56.287 -0.002 0.000 0.857 370 K CB 2.050 34.590 32.500 0.067 0.000 1.214 370 K HN 1.113 nan 8.250 nan 0.000 0.449 371 G N 1.486 110.238 108.800 -0.080 0.000 2.392 371 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.290 371 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.290 371 G C -0.724 174.261 174.900 0.143 0.000 1.032 371 G CA 0.511 45.613 45.100 0.003 0.000 1.269 371 G HN 0.730 nan 8.290 nan 0.000 0.511 372 F N -1.141 118.949 119.950 0.233 0.000 2.643 372 F HA 0.914 5.441 4.527 0.000 0.000 0.314 372 F C -0.787 175.309 175.800 0.493 0.000 1.096 372 F CA -3.475 54.696 58.000 0.285 0.000 0.953 372 F CB 1.263 40.355 39.000 0.155 0.000 1.345 372 F HN 0.543 nan 8.300 nan 0.000 0.468 373 Y N 0.746 121.469 120.300 0.705 0.000 2.573 373 Y HA 0.581 5.130 4.550 -0.001 0.000 0.328 373 Y C -3.214 172.970 175.900 0.474 0.000 1.170 373 Y CA -1.961 56.513 58.100 0.623 0.000 1.078 373 Y CB 2.228 40.940 38.460 0.421 0.000 1.341 373 Y HN 0.513 nan 8.280 nan 0.000 0.459 374 P HA 0.138 nan 4.420 nan 0.000 0.274 374 P C 0.231 177.422 177.300 -0.182 0.000 1.260 374 P CA 0.400 63.103 63.100 -0.662 0.000 0.793 374 P CB 0.729 32.105 31.700 -0.540 0.000 1.048 375 S N -2.365 113.053 115.700 -0.470 0.000 2.555 375 S HA -0.067 4.403 4.470 -0.001 0.000 0.230 375 S C 0.120 174.434 174.600 -0.478 0.000 0.978 375 S CA 0.408 58.068 58.200 -0.900 0.000 0.934 375 S CB -1.222 60.994 63.200 -1.639 0.000 0.766 375 S HN 0.358 nan 8.310 nan 0.000 0.533 376 D N 1.513 121.724 120.400 -0.316 0.000 2.346 376 D HA 0.552 5.191 4.640 -0.001 0.000 0.260 376 D C -0.340 175.757 176.300 -0.337 0.000 1.252 376 D CA 0.405 54.274 54.000 -0.218 0.000 0.895 376 D CB 0.444 41.211 40.800 -0.055 0.000 1.097 376 D HN 0.435 nan 8.370 nan 0.000 0.489 377 I N 0.584 120.934 120.570 -0.366 0.000 3.099 377 I HA 0.680 4.849 4.170 -0.001 0.000 0.308 377 I C -1.909 174.036 176.117 -0.288 0.000 1.405 377 I CA -0.815 60.210 61.300 -0.458 0.000 0.953 377 I CB 1.719 39.178 38.000 -0.902 0.000 1.324 377 I HN 0.407 nan 8.210 nan 0.000 0.495 378 A N 4.124 126.794 122.820 -0.250 0.000 2.488 378 A HA 0.710 5.029 4.320 -0.001 0.000 0.295 378 A C -1.840 175.645 177.584 -0.165 0.000 1.045 378 A CA -0.407 51.534 52.037 -0.159 0.000 0.703 378 A CB 1.505 20.443 19.000 -0.102 0.000 1.271 378 A HN 0.396 nan 8.150 nan 0.000 0.400 379 V N 1.458 121.290 119.914 -0.136 0.000 2.881 379 V HA 0.738 4.857 4.120 -0.001 0.000 0.316 379 V C 0.124 176.121 176.094 -0.162 0.000 1.070 379 V CA -0.456 61.727 62.300 -0.196 0.000 0.976 379 V CB 1.832 33.527 31.823 -0.214 0.000 1.038 379 V HN 1.005 nan 8.190 nan 0.000 0.446 380 E N 0.331 120.369 120.200 -0.269 0.000 2.449 380 E HA 0.494 4.843 4.350 -0.001 0.000 0.278 380 E C -1.987 174.410 176.600 -0.338 0.000 0.992 380 E CA -0.626 55.631 56.400 -0.237 0.000 0.807 380 E CB 2.676 32.358 29.700 -0.030 0.000 1.350 380 E HN 0.577 nan 8.360 nan 0.000 0.462 381 W N 0.472 121.554 121.300 -0.363 0.000 2.975 381 W HA 0.462 5.122 4.660 0.000 0.000 0.342 381 W C -0.738 175.784 176.519 0.004 0.000 1.168 381 W CA -0.128 57.110 57.345 -0.178 0.000 1.141 381 W CB 1.896 31.221 29.460 -0.225 0.000 1.445 381 W HN 0.365 nan 8.180 nan 0.000 0.560 382 E N 0.247 120.672 120.200 0.376 0.000 2.380 382 E HA 0.396 4.746 4.350 -0.001 0.000 0.281 382 E C -0.667 176.102 176.600 0.282 0.000 0.999 382 E CA -0.790 55.773 56.400 0.272 0.000 0.800 382 E CB 1.871 31.669 29.700 0.164 0.000 1.228 382 E HN 0.295 nan 8.360 nan 0.000 0.436 383 S N 0.985 116.793 115.700 0.180 0.000 2.638 383 S HA 0.351 4.821 4.470 -0.001 0.000 0.256 383 S C 0.184 174.777 174.600 -0.011 0.000 1.089 383 S CA -0.830 57.363 58.200 -0.011 0.000 1.020 383 S CB -0.055 63.047 63.200 -0.164 0.000 1.252 383 S HN 0.420 nan 8.310 nan 0.000 0.542 384 N N 1.726 120.390 118.700 -0.060 0.000 2.411 384 N HA 0.267 5.006 4.740 -0.001 0.000 0.282 384 N C 1.260 176.774 175.510 0.007 0.000 1.322 384 N CA 1.171 54.207 53.050 -0.024 0.000 0.943 384 N CB -0.424 38.041 38.487 -0.036 0.000 1.266 384 N HN 1.020 nan 8.380 nan 0.000 0.486 385 G N 1.758 110.571 108.800 0.022 0.000 2.249 385 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.269 385 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.269 385 G C 0.142 175.067 174.900 0.042 0.000 0.979 385 G CA 0.592 45.709 45.100 0.029 0.000 0.644 385 G HN 0.602 nan 8.290 nan 0.000 0.546 386 Q N 0.440 120.272 119.800 0.052 0.000 2.306 386 Q HA 0.474 4.814 4.340 -0.001 0.000 0.265 386 Q C -2.643 173.421 176.000 0.107 0.000 1.022 386 Q CA -2.087 53.757 55.803 0.068 0.000 0.853 386 Q CB 2.929 31.701 28.738 0.057 0.000 1.327 386 Q HN 0.221 nan 8.270 nan 0.000 0.449 387 P HA 0.124 nan 4.420 nan 0.000 0.287 387 P C -0.689 176.725 177.300 0.190 0.000 1.281 387 P CA -0.231 62.970 63.100 0.169 0.000 0.781 387 P CB 1.312 33.102 31.700 0.150 0.000 0.903 388 E N 2.826 123.179 120.200 0.254 0.000 2.351 388 E HA 0.191 4.540 4.350 -0.001 0.000 0.255 388 E C 0.708 177.467 176.600 0.265 0.000 1.188 388 E CA -0.313 56.230 56.400 0.237 0.000 0.940 388 E CB 0.831 30.680 29.700 0.248 0.000 1.094 388 E HN 0.460 nan 8.360 nan 0.000 0.474 389 N N 0.077 118.882 118.700 0.176 0.000 2.509 389 N HA -0.072 4.667 4.740 -0.001 0.000 0.254 389 N C 0.120 175.597 175.510 -0.056 0.000 1.064 389 N CA -0.041 53.056 53.050 0.079 0.000 0.865 389 N CB 0.080 38.565 38.487 -0.004 0.000 1.659 389 N HN 0.404 nan 8.380 nan 0.000 0.495 390 N N 1.203 119.882 118.700 -0.036 0.000 2.484 390 N HA -0.066 4.674 4.740 -0.001 0.000 0.295 390 N C -1.245 174.224 175.510 -0.069 0.000 1.240 390 N CA 0.142 53.136 53.050 -0.093 0.000 1.085 390 N CB -0.407 38.030 38.487 -0.083 0.000 1.465 390 N HN 0.214 nan 8.380 nan 0.000 0.496 391 Y N 0.288 120.504 120.300 -0.139 0.000 2.625 391 Y HA 0.625 5.175 4.550 -0.001 0.000 0.338 391 Y C -1.580 174.279 175.900 -0.068 0.000 1.123 391 Y CA -1.307 56.687 58.100 -0.176 0.000 1.046 391 Y CB 1.064 39.390 38.460 -0.223 0.000 1.299 391 Y HN -0.145 nan 8.280 nan 0.000 0.464 392 K N 1.003 121.552 120.400 0.247 0.000 2.477 392 K HA 0.678 4.998 4.320 -0.001 0.000 0.255 392 K C -1.643 175.106 176.600 0.248 0.000 0.952 392 K CA -0.831 55.556 56.287 0.167 0.000 0.826 392 K CB 2.423 34.947 32.500 0.040 0.000 1.331 392 K HN 0.914 nan 8.250 nan 0.000 0.437 393 T N 0.510 115.175 114.554 0.186 0.000 2.965 393 T HA 0.192 4.541 4.350 -0.001 0.000 0.306 393 T C -0.177 174.569 174.700 0.076 0.000 0.991 393 T CA -0.838 61.356 62.100 0.156 0.000 1.001 393 T CB 1.043 70.015 68.868 0.173 0.000 0.984 393 T HN 0.637 nan 8.240 nan 0.000 0.446 394 T N 2.716 117.307 114.554 0.061 0.000 2.928 394 T HA 0.299 4.649 4.350 -0.001 0.000 0.305 394 T C -1.996 172.695 174.700 -0.016 0.000 1.035 394 T CA -1.266 60.843 62.100 0.016 0.000 1.145 394 T CB -0.003 68.869 68.868 0.007 0.000 0.963 394 T HN 0.321 nan 8.240 nan 0.000 0.545 395 P HA 0.178 nan 4.420 nan 0.000 0.269 395 P C -2.444 174.825 177.300 -0.053 0.000 1.217 395 P CA -1.326 61.755 63.100 -0.031 0.000 0.783 395 P CB -0.530 31.161 31.700 -0.016 0.000 0.898 396 P HA 0.081 nan 4.420 nan 0.000 0.271 396 P C -0.621 176.729 177.300 0.082 0.000 1.216 396 P CA 0.184 63.269 63.100 -0.025 0.000 0.776 396 P CB 0.634 32.238 31.700 -0.159 0.000 0.881 397 V N 3.735 123.745 119.914 0.160 0.000 2.769 397 V HA 0.240 4.359 4.120 -0.001 0.000 0.312 397 V C 0.277 176.677 176.094 0.511 0.000 1.061 397 V CA -1.072 61.416 62.300 0.313 0.000 0.931 397 V CB 1.915 33.929 31.823 0.317 0.000 1.010 397 V HN 0.444 nan 8.190 nan 0.000 0.433 398 L N 3.352 124.757 121.223 0.303 0.000 2.319 398 L HA 0.476 4.816 4.340 -0.001 0.000 0.280 398 L C -0.079 176.802 176.870 0.017 0.000 1.099 398 L CA 0.618 55.441 54.840 -0.028 0.000 0.828 398 L CB 0.589 42.573 42.059 -0.126 0.000 1.150 398 L HN 0.698 nan 8.230 nan 0.000 0.442 399 D N 1.547 121.903 120.400 -0.074 0.000 2.340 399 D HA 0.168 4.807 4.640 -0.001 0.000 0.251 399 D C 0.955 177.176 176.300 -0.132 0.000 1.080 399 D CA 0.392 54.321 54.000 -0.119 0.000 0.971 399 D CB 1.965 42.671 40.800 -0.157 0.000 1.137 399 D HN 0.698 nan 8.370 nan 0.000 0.475 400 S N 0.267 115.892 115.700 -0.125 0.000 2.500 400 S HA -0.167 4.302 4.470 -0.001 0.000 0.239 400 S C 0.832 175.375 174.600 -0.095 0.000 0.989 400 S CA 0.892 59.033 58.200 -0.099 0.000 0.951 400 S CB -0.135 63.012 63.200 -0.087 0.000 0.759 400 S HN 0.608 nan 8.310 nan 0.000 0.523 401 D N -0.540 119.798 120.400 -0.104 0.000 2.501 401 D HA 0.265 4.904 4.640 -0.001 0.000 0.226 401 D C 1.280 177.511 176.300 -0.114 0.000 1.198 401 D CA 0.341 54.287 54.000 -0.091 0.000 0.830 401 D CB -0.106 40.651 40.800 -0.071 0.000 1.014 401 D HN 0.474 nan 8.370 nan 0.000 0.496 402 G N 1.163 109.872 108.800 -0.152 0.000 2.284 402 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.261 402 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.261 402 G C 0.513 175.268 174.900 -0.243 0.000 0.997 402 G CA 0.672 45.648 45.100 -0.207 0.000 0.621 402 G HN 0.808 nan 8.290 nan 0.000 0.534 403 S N -0.251 115.354 115.700 -0.159 0.000 2.645 403 S HA 0.790 5.260 4.470 -0.001 0.000 0.266 403 S C 0.042 174.542 174.600 -0.166 0.000 1.258 403 S CA -0.500 57.654 58.200 -0.077 0.000 0.990 403 S CB 1.385 64.577 63.200 -0.013 0.000 0.967 403 S HN 0.435 nan 8.310 nan 0.000 0.556 404 F N 0.477 120.323 119.950 -0.174 0.000 2.509 404 F HA 0.765 5.292 4.527 -0.001 0.000 0.334 404 F C -0.147 175.232 175.800 -0.702 0.000 1.060 404 F CA -0.924 56.853 58.000 -0.371 0.000 0.997 404 F CB 1.782 40.536 39.000 -0.410 0.000 1.271 404 F HN 0.725 nan 8.300 nan 0.000 0.488 405 F N 2.120 121.801 119.950 -0.450 0.000 2.615 405 F HA 0.710 5.236 4.527 -0.001 0.000 0.312 405 F C -2.324 173.404 175.800 -0.120 0.000 1.119 405 F CA -1.575 56.188 58.000 -0.396 0.000 0.979 405 F CB 0.779 39.673 39.000 -0.177 0.000 1.266 405 F HN 0.368 nan 8.300 nan 0.000 0.444 406 L N 2.208 123.226 121.223 -0.342 0.000 2.393 406 L HA 0.786 5.125 4.340 -0.001 0.000 0.260 406 L C -2.214 174.495 176.870 -0.269 0.000 1.002 406 L CA -1.267 53.386 54.840 -0.311 0.000 0.818 406 L CB 1.920 43.978 42.059 -0.003 0.000 1.369 406 L HN 0.704 nan 8.230 nan 0.000 0.412 407 Y N 0.243 120.454 120.300 -0.149 0.000 2.429 407 Y HA 0.755 5.305 4.550 -0.000 0.000 0.342 407 Y C 0.046 175.962 175.900 0.027 0.000 1.004 407 Y CA -0.213 57.879 58.100 -0.013 0.000 1.075 407 Y CB 2.524 40.984 38.460 0.001 0.000 1.214 407 Y HN 0.807 nan 8.280 nan 0.000 0.455 408 S N 3.712 119.552 115.700 0.234 0.000 2.733 408 S HA 0.373 4.842 4.470 -0.001 0.000 0.294 408 S C -1.361 173.455 174.600 0.361 0.000 1.149 408 S CA -0.851 57.506 58.200 0.262 0.000 1.034 408 S CB 0.394 63.723 63.200 0.215 0.000 1.015 408 S HN 0.612 nan 8.310 nan 0.000 0.486 409 K N 4.994 125.534 120.400 0.233 0.000 2.316 409 K HA 0.486 4.806 4.320 -0.001 0.000 0.267 409 K C -1.000 175.511 176.600 -0.148 0.000 1.025 409 K CA -0.731 55.599 56.287 0.073 0.000 0.896 409 K CB 0.804 33.321 32.500 0.028 0.000 1.124 409 K HN 0.605 nan 8.250 nan 0.000 0.451 410 L N 3.474 124.338 121.223 -0.598 0.000 2.289 410 L HA 0.445 4.785 4.340 -0.001 0.000 0.285 410 L C -0.807 175.659 176.870 -0.673 0.000 1.049 410 L CA 0.255 54.545 54.840 -0.917 0.000 0.804 410 L CB 1.828 42.618 42.059 -2.115 0.000 1.195 410 L HN 0.551 nan 8.230 nan 0.000 0.428 411 T N 4.443 118.728 114.554 -0.448 0.000 2.925 411 T HA 0.784 5.134 4.350 -0.001 0.000 0.285 411 T C -0.793 173.710 174.700 -0.328 0.000 1.021 411 T CA -0.278 61.611 62.100 -0.351 0.000 1.042 411 T CB 1.708 70.448 68.868 -0.213 0.000 1.037 411 T HN 0.674 nan 8.240 nan 0.000 0.481 412 V N -1.133 118.622 119.914 -0.265 0.000 3.120 412 V HA 0.524 4.644 4.120 -0.001 0.000 0.303 412 V C -1.225 174.840 176.094 -0.049 0.000 1.238 412 V CA -1.419 60.788 62.300 -0.155 0.000 1.008 412 V CB 1.992 33.697 31.823 -0.196 0.000 1.064 412 V HN 0.725 nan 8.190 nan 0.000 0.434 413 D N 1.673 122.082 120.400 0.015 0.000 2.443 413 D HA 0.095 4.734 4.640 -0.001 0.000 0.239 413 D C 0.876 177.226 176.300 0.083 0.000 1.136 413 D CA 0.133 54.156 54.000 0.038 0.000 0.879 413 D CB 1.703 42.533 40.800 0.051 0.000 1.195 413 D HN 0.848 nan 8.370 nan 0.000 0.443 414 K N 1.360 121.808 120.400 0.081 0.000 2.218 414 K HA -0.214 4.105 4.320 -0.001 0.000 0.205 414 K C 1.867 178.570 176.600 0.172 0.000 1.046 414 K CA 1.450 57.822 56.287 0.142 0.000 0.933 414 K CB 0.081 32.648 32.500 0.110 0.000 0.728 414 K HN 0.447 nan 8.250 nan 0.000 0.454 415 S N 0.753 116.525 115.700 0.119 0.000 2.351 415 S HA -0.225 4.244 4.470 -0.001 0.000 0.220 415 S C 1.935 176.612 174.600 0.128 0.000 1.035 415 S CA 1.208 59.468 58.200 0.100 0.000 1.031 415 S CB -0.509 62.731 63.200 0.068 0.000 0.928 415 S HN 0.399 nan 8.310 nan 0.000 0.433 416 R N -0.086 120.520 120.500 0.176 0.000 2.103 416 R HA -0.117 4.223 4.340 -0.001 0.000 0.242 416 R C 2.279 178.764 176.300 0.309 0.000 1.142 416 R CA 1.772 58.011 56.100 0.232 0.000 0.960 416 R CB -0.606 29.902 30.300 0.347 0.000 0.858 416 R HN 0.749 nan 8.270 nan 0.000 0.439 417 W N 1.844 123.251 121.300 0.179 0.000 2.342 417 W HA -0.236 4.423 4.660 -0.002 0.000 0.297 417 W C 1.380 177.971 176.519 0.121 0.000 1.213 417 W CA 1.364 58.816 57.345 0.179 0.000 1.251 417 W CB 0.070 29.580 29.460 0.084 0.000 1.136 417 W HN 0.251 nan 8.180 nan 0.000 0.526 418 Q N -0.165 119.573 119.800 -0.103 0.000 2.212 418 Q HA -0.226 4.114 4.340 -0.001 0.000 0.199 418 Q C 2.174 178.080 176.000 -0.158 0.000 0.950 418 Q CA 1.017 56.699 55.803 -0.201 0.000 0.863 418 Q CB -0.557 28.152 28.738 -0.049 0.000 0.944 418 Q HN 0.392 nan 8.270 nan 0.000 0.465 419 Q N 0.312 120.071 119.800 -0.068 0.000 2.248 419 Q HA -0.166 4.173 4.340 -0.001 0.000 0.208 419 Q C 0.611 176.552 176.000 -0.098 0.000 0.984 419 Q CA 1.460 57.231 55.803 -0.053 0.000 0.875 419 Q CB -0.019 28.714 28.738 -0.008 0.000 0.910 419 Q HN 0.526 nan 8.270 nan 0.000 0.433 420 G N 0.029 108.731 108.800 -0.164 0.000 2.143 420 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.175 420 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.175 420 G C -0.512 174.299 174.900 -0.147 0.000 1.004 420 G CA -0.146 44.833 45.100 -0.201 0.000 0.671 420 G HN 0.310 nan 8.290 nan 0.000 0.512 421 N N 0.063 118.703 118.700 -0.100 0.000 2.395 421 N HA 0.238 4.978 4.740 -0.001 0.000 0.246 421 N C 0.592 176.016 175.510 -0.144 0.000 1.246 421 N CA 0.825 53.788 53.050 -0.144 0.000 0.879 421 N CB 1.315 39.683 38.487 -0.199 0.000 1.098 421 N HN 0.194 nan 8.380 nan 0.000 0.444 422 V N 3.460 123.246 119.914 -0.214 0.000 2.304 422 V HA 0.269 4.389 4.120 -0.001 0.000 0.262 422 V C 0.011 176.010 176.094 -0.159 0.000 1.061 422 V CA -0.452 61.800 62.300 -0.082 0.000 0.872 422 V CB -1.099 30.695 31.823 -0.048 0.000 1.077 422 V HN 0.353 nan 8.190 nan 0.000 0.480 423 F N 2.119 122.241 119.950 0.286 0.000 2.370 423 F HA 0.641 5.168 4.527 -0.000 0.000 0.319 423 F C 0.887 176.860 175.800 0.289 0.000 1.129 423 F CA -0.024 58.175 58.000 0.332 0.000 1.109 423 F CB 1.656 40.908 39.000 0.421 0.000 1.262 423 F HN 0.437 nan 8.300 nan 0.000 0.534 424 S N 0.877 116.860 115.700 0.472 0.000 2.689 424 S HA 0.274 4.744 4.470 -0.001 0.000 0.274 424 S C -1.413 173.124 174.600 -0.105 0.000 1.176 424 S CA -0.772 57.514 58.200 0.142 0.000 1.014 424 S CB 0.654 63.912 63.200 0.098 0.000 1.071 424 S HN 0.852 nan 8.310 nan 0.000 0.478 425 c N 5.735 123.996 118.600 -0.565 0.000 2.227 425 c HA 0.714 5.284 4.570 -0.001 0.000 0.333 425 c C 0.522 174.247 174.090 -0.609 0.000 1.145 425 c CA -0.247 55.440 56.329 -1.069 0.000 1.643 425 c CB -1.603 40.000 42.510 -1.511 0.000 2.185 425 c HN 0.806 nan 8.230 nan 0.000 0.497 426 S N 4.027 119.449 115.700 -0.464 0.000 2.545 426 S HA 0.531 5.000 4.470 -0.001 0.000 0.275 426 S C -0.159 174.148 174.600 -0.488 0.000 1.299 426 S CA -0.418 57.522 58.200 -0.433 0.000 1.048 426 S CB 1.249 64.309 63.200 -0.233 0.000 0.938 426 S HN 0.727 nan 8.310 nan 0.000 0.496 427 V N 4.442 124.020 119.914 -0.560 0.000 2.604 427 V HA 0.475 4.594 4.120 -0.001 0.000 0.305 427 V C -0.396 175.430 176.094 -0.446 0.000 1.043 427 V CA -0.554 61.486 62.300 -0.432 0.000 0.888 427 V CB 1.775 33.383 31.823 -0.357 0.000 0.995 427 V HN 0.838 nan 8.190 nan 0.000 0.429 428 M N 4.811 124.240 119.600 -0.285 0.000 2.243 428 M HA 0.578 5.058 4.480 -0.001 0.000 0.324 428 M C -1.185 175.081 176.300 -0.058 0.000 1.031 428 M CA -0.333 54.877 55.300 -0.150 0.000 0.949 428 M CB 1.508 34.064 32.600 -0.073 0.000 1.615 428 M HN 0.813 nan 8.290 nan 0.000 0.430 429 H N 0.652 119.650 119.070 -0.120 0.000 3.046 429 H HA 0.177 4.732 4.556 -0.001 0.000 0.361 429 H C -0.003 175.386 175.328 0.102 0.000 1.235 429 H CA -0.605 55.382 56.048 -0.102 0.000 1.146 429 H CB 1.549 31.176 29.762 -0.226 0.000 1.859 429 H HN 0.802 nan 8.280 nan 0.000 0.548 430 E N 2.543 122.732 120.200 -0.020 0.000 2.130 430 E HA -0.175 4.174 4.350 -0.001 0.000 0.196 430 E C 1.159 177.476 176.600 -0.472 0.000 0.998 430 E CA 1.599 57.955 56.400 -0.073 0.000 0.806 430 E CB 0.012 29.681 29.700 -0.051 0.000 0.738 430 E HN 0.590 nan 8.360 nan 0.000 0.459 431 A N 0.701 122.951 122.820 -0.949 0.000 2.067 431 A HA 0.113 4.433 4.320 -0.001 0.000 0.217 431 A C 1.203 178.616 177.584 -0.285 0.000 1.156 431 A CA 0.076 51.823 52.037 -0.484 0.000 0.683 431 A CB -0.205 18.587 19.000 -0.348 0.000 0.808 431 A HN 0.191 nan 8.150 nan 0.000 0.455 432 L N 0.373 121.431 121.223 -0.275 0.000 2.472 432 L HA 0.208 4.548 4.340 -0.001 0.000 0.260 432 L C 0.511 177.234 176.870 -0.244 0.000 1.209 432 L CA -0.794 53.896 54.840 -0.249 0.000 0.817 432 L CB 0.173 42.039 42.059 -0.320 0.000 1.106 432 L HN 0.597 nan 8.230 nan 0.000 0.479 433 H N 0.320 119.352 119.070 -0.063 0.000 2.899 433 H HA 0.195 4.750 4.556 -0.002 0.000 0.303 433 H C 0.198 175.514 175.328 -0.020 0.000 1.042 433 H CA -0.534 55.481 56.048 -0.054 0.000 1.479 433 H CB 0.056 29.803 29.762 -0.024 0.000 1.493 433 H HN 0.541 nan 8.280 nan 0.000 0.534 434 N N 1.270 119.980 118.700 0.017 0.000 2.901 434 N HA -0.246 4.493 4.740 -0.001 0.000 0.248 434 N C -0.579 174.997 175.510 0.109 0.000 1.044 434 N CA 1.198 54.283 53.050 0.058 0.000 0.847 434 N CB -1.968 36.597 38.487 0.130 0.000 1.127 434 N HN 1.033 nan 8.380 nan 0.000 0.562 435 H N -2.708 116.344 119.070 -0.031 0.000 2.820 435 H HA -0.229 4.326 4.556 -0.002 0.000 0.295 435 H C -0.590 174.763 175.328 0.041 0.000 1.187 435 H CA 1.812 57.841 56.048 -0.031 0.000 1.144 435 H CB -1.109 28.643 29.762 -0.016 0.000 1.354 435 H HN 0.564 nan 8.280 nan 0.000 0.395 436 Y N -1.390 118.851 120.300 -0.099 0.000 2.687 436 Y HA 0.462 5.014 4.550 0.003 0.000 0.338 436 Y C -0.927 174.843 175.900 -0.216 0.000 1.189 436 Y CA 0.066 58.094 58.100 -0.120 0.000 1.097 436 Y CB 1.338 39.763 38.460 -0.059 0.000 1.342 436 Y HN 0.115 nan 8.280 nan 0.000 0.461 437 T N 3.109 117.242 114.554 -0.702 0.000 2.665 437 T HA 0.483 4.832 4.350 -0.001 0.000 0.303 437 T C -1.960 172.384 174.700 -0.593 0.000 1.334 437 T CA -1.000 60.872 62.100 -0.380 0.000 1.011 437 T CB 1.989 70.667 68.868 -0.316 0.000 1.573 437 T HN 0.620 nan 8.240 nan 0.000 0.492 438 Q N 1.000 120.652 119.800 -0.248 0.000 2.913 438 Q HA 0.277 4.617 4.340 -0.001 0.000 0.208 438 Q C -2.154 173.784 176.000 -0.104 0.000 0.848 438 Q CA -0.450 55.229 55.803 -0.207 0.000 1.227 438 Q CB 1.142 29.886 28.738 0.009 0.000 1.647 438 Q HN 0.585 nan 8.270 nan 0.000 0.591 439 K N 1.788 122.101 120.400 -0.146 0.000 2.164 439 K HA 0.592 4.912 4.320 -0.001 0.000 0.258 439 K C -0.249 176.322 176.600 -0.048 0.000 0.951 439 K CA -0.298 55.946 56.287 -0.072 0.000 0.844 439 K CB 1.836 34.293 32.500 -0.073 0.000 1.099 439 K HN 0.581 nan 8.250 nan 0.000 0.435 440 S N 1.587 117.300 115.700 0.022 0.000 2.562 440 S HA 0.446 4.916 4.470 -0.001 0.000 0.256 440 S C -1.006 173.672 174.600 0.131 0.000 1.248 440 S CA -0.395 57.850 58.200 0.074 0.000 0.988 440 S CB 0.201 63.452 63.200 0.086 0.000 1.035 440 S HN 0.505 nan 8.310 nan 0.000 0.548 441 L N 0.661 122.011 121.223 0.212 0.000 3.992 441 L HA 0.432 4.771 4.340 -0.001 0.000 0.266 441 L C -1.063 176.057 176.870 0.417 0.000 1.014 441 L CA 0.313 55.342 54.840 0.316 0.000 1.217 441 L CB 0.699 42.983 42.059 0.374 0.000 1.997 441 L HN 0.549 nan 8.230 nan 0.000 0.604 442 S N 3.403 119.327 115.700 0.374 0.000 2.596 442 S HA 0.787 5.256 4.470 -0.001 0.000 0.270 442 S C -0.882 173.793 174.600 0.124 0.000 1.155 442 S CA -0.554 57.804 58.200 0.264 0.000 0.827 442 S CB 1.246 64.506 63.200 0.100 0.000 1.130 442 S HN 0.891 nan 8.310 nan 0.000 0.467 443 L N 0.000 121.045 121.223 -0.297 0.000 2.949 443 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 443 L CA 0.000 54.599 54.840 -0.401 0.000 0.813 443 L CB 0.000 41.668 42.059 -0.651 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502