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 1h3y_1_B 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 0.000 177.203 177.300 -0.161 0.000 1.155 238 P CA 0.000 63.027 63.100 -0.122 0.000 0.800 238 P CB 0.000 31.635 31.700 -0.109 0.000 0.726 239 S N 0.454 116.012 115.700 -0.237 0.000 2.542 239 S HA 0.881 5.351 4.470 -0.000 0.000 0.293 239 S C 0.221 174.538 174.600 -0.471 0.000 1.089 239 S CA -0.532 57.486 58.200 -0.304 0.000 0.961 239 S CB 2.053 65.081 63.200 -0.288 0.000 1.062 239 S HN 0.715 nan 8.310 nan 0.000 0.483 240 V N 2.157 121.860 119.914 -0.352 0.000 2.713 240 V HA 0.835 4.955 4.120 -0.000 0.000 0.307 240 V C -0.908 175.141 176.094 -0.075 0.000 1.052 240 V CA -0.883 61.244 62.300 -0.288 0.000 0.967 240 V CB 0.782 32.491 31.823 -0.190 0.000 1.019 240 V HN 0.891 nan 8.190 nan 0.000 0.459 241 F N 3.649 123.521 119.950 -0.130 0.000 2.579 241 F HA 0.637 5.164 4.527 -0.000 0.000 0.325 241 F C 0.146 175.740 175.800 -0.344 0.000 1.162 241 F CA -1.012 56.831 58.000 -0.261 0.000 0.946 241 F CB 1.808 40.625 39.000 -0.304 0.000 1.211 241 F HN 0.781 nan 8.300 nan 0.000 0.447 242 L N 2.945 124.073 121.223 -0.158 0.000 2.334 242 L HA 0.731 5.071 4.340 -0.000 0.000 0.277 242 L C -1.541 175.147 176.870 -0.302 0.000 1.075 242 L CA -0.561 54.222 54.840 -0.095 0.000 0.804 242 L CB 0.636 42.718 42.059 0.038 0.000 1.174 242 L HN 0.553 nan 8.230 nan 0.000 0.438 243 F N 4.699 124.724 119.950 0.124 0.000 2.434 243 F HA 0.567 5.094 4.527 -0.000 0.000 0.355 243 F C -1.725 174.058 175.800 -0.029 0.000 1.115 243 F CA -2.715 55.312 58.000 0.045 0.000 1.010 243 F CB 1.751 40.777 39.000 0.043 0.000 1.234 243 F HN 0.490 nan 8.300 nan 0.000 0.439 244 P HA 0.120 nan 4.420 nan 0.000 0.270 244 P C -2.568 174.630 177.300 -0.170 0.000 1.223 244 P CA -0.958 62.085 63.100 -0.095 0.000 0.785 244 P CB 0.296 32.022 31.700 0.044 0.000 0.923 245 P HA 0.157 nan 4.420 nan 0.000 0.274 245 P C -0.140 177.022 177.300 -0.230 0.000 1.237 245 P CA -0.120 62.758 63.100 -0.369 0.000 0.793 245 P CB 0.212 31.543 31.700 -0.615 0.000 0.977 246 K N 2.343 122.635 120.400 -0.179 0.000 2.326 246 K HA 0.208 4.528 4.320 -0.000 0.000 0.275 246 K C -1.964 174.569 176.600 -0.112 0.000 1.018 246 K CA -0.935 55.280 56.287 -0.119 0.000 0.962 246 K CB -1.684 nan 32.500 nan 0.000 0.953 246 K HN 0.393 nan 8.250 nan 0.000 0.475 247 P HA -0.239 nan 4.420 nan 0.000 0.210 247 P C 1.223 178.496 177.300 -0.045 0.000 1.185 247 P CA 1.308 64.383 63.100 -0.041 0.000 0.924 247 P CB 0.073 31.747 31.700 -0.044 0.000 0.786 248 K N -0.460 119.915 120.400 -0.043 0.000 2.090 248 K HA -0.263 4.057 4.320 -0.000 0.000 0.218 248 K C 1.507 178.093 176.600 -0.024 0.000 1.055 248 K CA 2.322 58.594 56.287 -0.025 0.000 0.941 248 K CB -0.702 31.784 32.500 -0.022 0.000 0.722 248 K HN 0.091 nan 8.250 nan 0.000 0.458 249 D N -0.898 119.465 120.400 -0.061 0.000 2.350 249 D HA -0.085 4.555 4.640 -0.000 0.000 0.216 249 D C 1.687 177.895 176.300 -0.152 0.000 0.968 249 D CA 1.474 55.424 54.000 -0.084 0.000 0.894 249 D CB 0.014 40.739 40.800 -0.125 0.000 0.909 249 D HN 0.528 nan 8.370 nan 0.000 0.520 250 T N -2.241 112.228 114.554 -0.142 0.000 3.004 250 T HA 0.005 4.355 4.350 -0.000 0.000 0.243 250 T C 2.172 176.895 174.700 0.038 0.000 1.020 250 T CA 0.077 62.065 62.100 -0.187 0.000 1.145 250 T CB -0.602 68.219 68.868 -0.080 0.000 0.876 250 T HN 0.003 nan 8.240 nan 0.000 0.449 251 L N 0.649 121.901 121.223 0.048 0.000 2.362 251 L HA 0.353 4.693 4.340 -0.000 0.000 0.219 251 L C 1.348 178.293 176.870 0.125 0.000 1.134 251 L CA 0.764 55.642 54.840 0.064 0.000 0.807 251 L CB -1.641 40.434 42.059 0.026 0.000 0.927 251 L HN 0.518 nan 8.230 nan 0.000 0.447 252 M N -1.337 118.354 119.600 0.152 0.000 2.404 252 M HA 0.444 4.924 4.480 -0.000 0.000 0.338 252 M C 1.431 177.835 176.300 0.175 0.000 1.150 252 M CA -0.119 55.268 55.300 0.145 0.000 1.016 252 M CB 1.610 34.272 32.600 0.103 0.000 1.672 252 M HN 0.024 nan 8.290 nan 0.000 0.448 253 I N 0.321 120.924 120.570 0.054 0.000 3.111 253 I HA -0.035 4.135 4.170 -0.000 0.000 0.272 253 I C 1.888 177.998 176.117 -0.011 0.000 1.268 253 I CA 1.570 62.828 61.300 -0.069 0.000 1.467 253 I CB -0.879 37.077 38.000 -0.074 0.000 1.087 253 I HN 0.811 nan 8.210 nan 0.000 0.467 254 S N 0.019 115.748 115.700 0.047 0.000 2.377 254 S HA 0.187 4.657 4.470 -0.000 0.000 0.223 254 S C 1.734 176.371 174.600 0.061 0.000 1.030 254 S CA 1.015 59.240 58.200 0.043 0.000 0.970 254 S CB -0.465 62.759 63.200 0.040 0.000 0.830 254 S HN 0.993 nan 8.310 nan 0.000 0.473 255 R N 1.434 121.992 120.500 0.097 0.000 2.583 255 R HA 0.583 4.923 4.340 -0.000 0.000 0.268 255 R C -0.156 176.204 176.300 0.100 0.000 1.101 255 R CA -0.138 56.007 56.100 0.074 0.000 1.180 255 R CB -0.712 nan 30.300 nan 0.000 1.128 255 R HN 0.227 nan 8.270 nan 0.000 0.568 256 T N 3.103 117.667 114.554 0.017 0.000 2.963 256 T HA 0.409 4.759 4.350 -0.000 0.000 0.343 256 T C -2.483 172.153 174.700 -0.106 0.000 1.146 256 T CA -1.112 60.981 62.100 -0.012 0.000 1.016 256 T CB 1.273 70.127 68.868 -0.023 0.000 1.046 256 T HN 0.667 nan 8.240 nan 0.000 0.496 257 P HA 0.365 nan 4.420 nan 0.000 0.285 257 P C -0.810 176.321 177.300 -0.283 0.000 1.259 257 P CA -0.553 62.370 63.100 -0.294 0.000 0.794 257 P CB 1.140 32.565 31.700 -0.459 0.000 0.940 258 E N 0.800 120.841 120.200 -0.265 0.000 2.293 258 E HA 0.640 4.990 4.350 -0.000 0.000 0.270 258 E C -0.635 175.813 176.600 -0.252 0.000 0.879 258 E CA -1.379 54.878 56.400 -0.238 0.000 0.756 258 E CB 1.716 31.316 29.700 -0.166 0.000 1.208 258 E HN 0.224 nan 8.360 nan 0.000 0.428 259 V N 1.765 121.533 119.914 -0.243 0.000 2.432 259 V HA 0.412 4.532 4.120 -0.000 0.000 0.275 259 V C 0.114 176.238 176.094 0.049 0.000 1.043 259 V CA -0.286 61.929 62.300 -0.140 0.000 0.925 259 V CB 1.321 33.079 31.823 -0.108 0.000 0.985 259 V HN 0.700 nan 8.190 nan 0.000 0.466 260 T N 3.961 118.640 114.554 0.209 0.000 2.797 260 T HA 0.514 4.864 4.350 -0.000 0.000 0.279 260 T C -0.467 174.555 174.700 0.536 0.000 0.991 260 T CA -0.386 61.920 62.100 0.342 0.000 0.979 260 T CB 1.394 70.423 68.868 0.268 0.000 0.943 260 T HN 0.978 nan 8.240 nan 0.000 0.444 261 c N 3.313 122.273 118.600 0.600 0.000 2.417 261 c HA 0.926 5.496 4.570 -0.000 0.000 0.324 261 c C -0.073 174.298 174.090 0.468 0.000 1.240 261 c CA -0.154 56.470 56.329 0.492 0.000 1.632 261 c CB -0.723 42.023 42.510 0.394 0.000 2.241 261 c HN 1.028 nan 8.230 nan 0.000 0.499 262 V N 4.305 124.435 119.914 0.360 0.000 2.789 262 V HA 0.913 5.033 4.120 -0.000 0.000 0.311 262 V C -0.443 175.711 176.094 0.100 0.000 1.073 262 V CA -0.333 62.146 62.300 0.298 0.000 0.921 262 V CB 1.562 33.601 31.823 0.361 0.000 1.009 262 V HN 1.248 nan 8.190 nan 0.000 0.426 263 V N 2.965 122.912 119.914 0.055 0.000 2.487 263 V HA 0.976 5.096 4.120 -0.000 0.000 0.298 263 V C -0.128 175.881 176.094 -0.142 0.000 1.028 263 V CA -0.360 61.871 62.300 -0.115 0.000 0.860 263 V CB 1.161 32.908 31.823 -0.127 0.000 0.991 263 V HN 2.264 nan 8.190 nan 0.000 0.427 264 V N 2.287 122.059 119.914 -0.236 0.000 2.960 264 V HA 0.875 4.995 4.120 -0.000 0.000 0.315 264 V C 0.180 176.174 176.094 -0.167 0.000 1.087 264 V CA -0.611 61.568 62.300 -0.200 0.000 0.982 264 V CB 1.758 33.456 31.823 -0.209 0.000 1.039 264 V HN 0.986 nan 8.190 nan 0.000 0.437 265 D N 0.870 121.204 120.400 -0.110 0.000 2.800 265 D HA -0.058 4.582 4.640 -0.000 0.000 0.248 265 D C -0.342 175.925 176.300 -0.056 0.000 1.091 265 D CA 1.509 55.465 54.000 -0.073 0.000 0.746 265 D CB -1.386 39.363 40.800 -0.086 0.000 1.062 265 D HN 1.666 nan 8.370 nan 0.000 0.431 266 V N 0.456 120.359 119.914 -0.018 0.000 2.240 266 V HA 0.493 4.613 4.120 -0.000 0.000 0.265 266 V C 1.081 177.210 176.094 0.057 0.000 1.073 266 V CA -0.136 62.164 62.300 -0.000 0.000 0.857 266 V CB 0.612 32.431 31.823 -0.007 0.000 1.114 266 V HN 0.320 nan 8.190 nan 0.000 0.469 267 S N 2.530 118.249 115.700 0.031 0.000 3.116 267 S HA -0.129 4.341 4.470 -0.000 0.000 0.367 267 S C 1.127 175.805 174.600 0.131 0.000 1.202 267 S CA 0.566 58.807 58.200 0.068 0.000 1.018 267 S CB -0.181 63.047 63.200 0.047 0.000 0.726 267 S HN 0.767 nan 8.310 nan 0.000 0.506 268 H N 2.466 121.647 119.070 0.184 0.000 2.400 268 H HA -0.125 4.431 4.556 -0.000 0.000 0.295 268 H C 2.231 177.631 175.328 0.120 0.000 1.118 268 H CA 2.077 58.263 56.048 0.230 0.000 1.256 268 H CB -0.105 29.750 29.762 0.157 0.000 1.365 268 H HN 0.825 nan 8.280 nan 0.000 0.502 269 E N 0.476 120.793 120.200 0.196 0.000 2.230 269 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 269 E C 0.053 176.684 176.600 0.053 0.000 0.987 269 E CA 0.363 56.825 56.400 0.103 0.000 0.841 269 E CB 0.224 29.969 29.700 0.075 0.000 0.783 269 E HN 0.469 nan 8.360 nan 0.000 0.481 270 D N 0.044 120.465 120.400 0.036 0.000 2.634 270 D HA 0.146 4.785 4.640 -0.000 0.000 0.318 270 D C -2.047 174.230 176.300 -0.040 0.000 1.226 270 D CA -1.117 52.880 54.000 -0.005 0.000 0.899 270 D CB 1.381 42.176 40.800 -0.009 0.000 1.025 270 D HN 0.324 nan 8.370 nan 0.000 0.501 271 P HA -0.085 nan 4.420 nan 0.000 0.233 271 P C 0.420 177.627 177.300 -0.154 0.000 1.167 271 P CA 0.325 63.310 63.100 -0.192 0.000 0.770 271 P CB 0.879 32.421 31.700 -0.263 0.000 0.837 272 Q N 0.705 120.451 119.800 -0.089 0.000 2.293 272 Q HA 0.401 4.741 4.340 -0.000 0.000 0.263 272 Q C -0.061 175.903 176.000 -0.060 0.000 1.002 272 Q CA 0.093 55.858 55.803 -0.063 0.000 0.910 272 Q CB 1.256 29.970 28.738 -0.039 0.000 1.185 272 Q HN 0.062 nan 8.270 nan 0.000 0.401 273 V N 0.250 120.140 119.914 -0.039 0.000 2.588 273 V HA 0.725 4.845 4.120 -0.000 0.000 0.304 273 V C -0.288 175.818 176.094 0.019 0.000 1.042 273 V CA -0.741 61.526 62.300 -0.055 0.000 0.877 273 V CB 1.620 33.418 31.823 -0.042 0.000 0.996 273 V HN 0.575 nan 8.190 nan 0.000 0.425 274 K N 5.362 125.743 120.400 -0.032 0.000 2.521 274 K HA 0.762 5.082 4.320 -0.000 0.000 0.248 274 K C -0.899 175.728 176.600 0.044 0.000 0.978 274 K CA -0.556 55.766 56.287 0.058 0.000 0.947 274 K CB 0.752 33.269 32.500 0.028 0.000 1.165 274 K HN 0.683 nan 8.250 nan 0.000 0.445 275 F N 1.805 121.748 119.950 -0.011 0.000 2.471 275 F HA 0.321 4.848 4.527 -0.000 0.000 0.353 275 F C 0.967 176.760 175.800 -0.011 0.000 1.113 275 F CA 0.053 58.027 58.000 -0.044 0.000 1.262 275 F CB 1.140 40.148 39.000 0.013 0.000 1.146 275 F HN 0.529 nan 8.300 nan 0.000 0.578 276 N N 3.362 122.118 118.700 0.093 0.000 2.540 276 N HA 0.139 4.879 4.740 -0.000 0.000 0.275 276 N C -1.802 173.777 175.510 0.115 0.000 1.053 276 N CA -0.511 52.620 53.050 0.135 0.000 0.876 276 N CB 1.020 39.675 38.487 0.279 0.000 1.284 276 N HN 0.503 nan 8.380 nan 0.000 0.518 277 W N 2.674 123.963 121.300 -0.017 0.000 2.391 277 W HA 0.402 5.062 4.660 -0.000 0.000 0.311 277 W C -0.447 175.905 176.519 -0.278 0.000 1.087 277 W CA -0.492 56.862 57.345 0.015 0.000 1.209 277 W CB 0.747 30.223 29.460 0.027 0.000 1.273 277 W HN 0.327 nan 8.180 nan 0.000 0.482 278 Y N 2.206 122.650 120.300 0.240 0.000 2.331 278 Y HA 0.464 5.014 4.550 -0.000 0.000 0.334 278 Y C -0.095 175.841 175.900 0.060 0.000 0.960 278 Y CA -1.644 56.524 58.100 0.114 0.000 1.130 278 Y CB 0.958 39.458 38.460 0.066 0.000 1.164 278 Y HN -0.018 nan 8.280 nan 0.000 0.458 279 V N 3.737 123.685 119.914 0.058 0.000 2.353 279 V HA 0.363 4.483 4.120 -0.000 0.000 0.264 279 V C 0.788 176.869 176.094 -0.023 0.000 1.049 279 V CA 1.126 63.353 62.300 -0.122 0.000 0.896 279 V CB -0.084 31.614 31.823 -0.207 0.000 1.025 279 V HN 1.138 nan 8.190 nan 0.000 0.475 280 D N 3.887 124.294 120.400 0.012 0.000 4.082 280 D HA -0.299 4.341 4.640 -0.000 0.000 0.219 280 D C 1.541 177.888 176.300 0.080 0.000 1.343 280 D CA 2.040 56.078 54.000 0.063 0.000 2.348 280 D CB -1.483 39.344 40.800 0.045 0.000 1.236 280 D HN 1.150 nan 8.370 nan 0.000 0.406 281 G N -1.569 107.282 108.800 0.084 0.000 2.647 281 G HA2 0.625 4.585 3.960 -0.000 0.000 0.212 281 G HA3 0.625 4.585 3.960 -0.000 0.000 0.212 281 G C 1.162 176.152 174.900 0.150 0.000 1.540 281 G CA 1.430 46.592 45.100 0.104 0.000 0.608 281 G HN 1.952 nan 8.290 nan 0.000 1.094 282 V N 2.018 121.988 119.914 0.094 0.000 2.655 282 V HA 0.550 4.670 4.120 -0.000 0.000 0.300 282 V C 0.540 176.665 176.094 0.051 0.000 1.044 282 V CA 0.071 62.414 62.300 0.071 0.000 1.095 282 V CB 0.549 32.387 31.823 0.025 0.000 0.952 282 V HN 0.456 nan 8.190 nan 0.000 0.485 283 Q N 3.441 123.233 119.800 -0.013 0.000 2.297 283 Q HA 0.486 4.826 4.340 -0.000 0.000 0.267 283 Q C 0.530 176.421 176.000 -0.182 0.000 1.006 283 Q CA 0.443 56.060 55.803 -0.310 0.000 0.896 283 Q CB 1.316 29.790 28.738 -0.440 0.000 1.186 283 Q HN 1.134 nan 8.270 nan 0.000 0.392 284 V N 2.931 122.749 119.914 -0.161 0.000 3.620 284 V HA 0.054 4.174 4.120 -0.000 0.000 0.286 284 V C 1.335 177.379 176.094 -0.084 0.000 1.288 284 V CA 1.968 64.211 62.300 -0.095 0.000 1.178 284 V CB -2.257 nan 31.823 nan 0.000 0.986 284 V HN 1.234 nan 8.190 nan 0.000 0.431 285 H N -0.700 118.303 119.070 -0.112 0.000 1.452 285 H HA -0.471 4.085 4.556 -0.000 0.000 0.090 285 H C 2.192 177.508 175.328 -0.020 0.000 0.999 285 H CA 4.173 60.181 56.048 -0.067 0.000 1.901 285 H CB -1.664 28.066 29.762 -0.054 0.000 2.257 285 H HN 1.595 nan 8.280 nan 0.000 0.961 286 N N 1.372 120.059 118.700 -0.023 0.000 2.166 286 N HA 0.233 4.973 4.740 -0.000 0.000 0.186 286 N C 3.193 178.672 175.510 -0.051 0.000 1.019 286 N CA 3.560 56.596 53.050 -0.022 0.000 0.856 286 N CB -1.033 nan 38.487 nan 0.000 0.993 286 N HN 2.318 nan 8.380 nan 0.000 0.426 287 A N -0.937 121.846 122.820 -0.062 0.000 4.346 287 A HA -0.207 4.113 4.320 -0.000 0.000 0.347 287 A C 2.065 179.590 177.584 -0.099 0.000 1.963 287 A CA 4.809 56.794 52.037 -0.086 0.000 0.814 287 A CB -1.636 17.291 19.000 -0.122 0.000 1.285 287 A HN 1.832 nan 8.150 nan 0.000 0.412 288 K N -2.045 118.266 120.400 -0.149 0.000 2.588 288 K HA 0.624 4.944 4.320 -0.000 0.000 0.216 288 K C 1.324 177.817 176.600 -0.178 0.000 1.382 288 K CA 1.565 57.763 56.287 -0.147 0.000 1.008 288 K CB -1.191 nan 32.500 nan 0.000 1.138 288 K HN 2.391 nan 8.250 nan 0.000 0.619 289 T N 1.111 115.533 114.554 -0.220 0.000 2.872 289 T HA 0.412 4.762 4.350 -0.000 0.000 0.292 289 T C 0.486 175.118 174.700 -0.113 0.000 1.036 289 T CA 1.296 63.283 62.100 -0.187 0.000 1.136 289 T CB -0.452 nan 68.868 nan 0.000 1.052 289 T HN 1.377 nan 8.240 nan 0.000 0.512 290 K N 4.585 124.912 120.400 -0.122 0.000 2.800 290 K HA 0.568 4.888 4.320 -0.000 0.000 0.275 290 K C -2.486 174.049 176.600 -0.108 0.000 1.294 290 K CA -0.471 55.759 56.287 -0.096 0.000 1.014 290 K CB 0.011 nan 32.500 nan 0.000 1.380 290 K HN 0.748 nan 8.250 nan 0.000 0.543 291 P HA 0.793 nan 4.420 nan 0.000 0.342 291 P C 0.259 177.528 177.300 -0.051 0.000 1.397 291 P CA 0.462 63.482 63.100 -0.134 0.000 0.838 291 P CB 0.352 31.921 31.700 -0.218 0.000 2.030 292 R N -1.265 119.222 120.500 -0.021 0.000 4.161 292 R HA 0.236 4.575 4.340 -0.000 0.000 0.263 292 R C -1.109 175.217 176.300 0.042 0.000 0.956 292 R CA -0.433 55.677 56.100 0.016 0.000 1.014 292 R CB -1.278 nan 30.300 nan 0.000 1.296 292 R HN 0.770 nan 8.270 nan 0.000 0.586 293 E N 0.321 120.556 120.200 0.058 0.000 2.250 293 E HA 0.756 5.106 4.350 -0.000 0.000 0.269 293 E C -0.448 176.258 176.600 0.175 0.000 1.018 293 E CA 0.320 56.769 56.400 0.083 0.000 0.873 293 E CB 1.734 31.446 29.700 0.021 0.000 1.134 293 E HN 1.286 nan 8.360 nan 0.000 0.403 294 Q N 0.861 120.834 119.800 0.289 0.000 2.331 294 Q HA 0.450 4.790 4.340 -0.000 0.000 0.249 294 Q C -0.728 175.608 176.000 0.560 0.000 0.913 294 Q CA -0.227 55.822 55.803 0.410 0.000 0.874 294 Q CB 0.765 29.793 28.738 0.483 0.000 1.384 294 Q HN 0.783 nan 8.270 nan 0.000 0.427 295 Q N 0.812 120.824 119.800 0.354 0.000 2.327 295 Q HA 0.735 5.075 4.340 -0.000 0.000 0.254 295 Q C -0.642 175.462 176.000 0.173 0.000 0.952 295 Q CA 0.210 55.987 55.803 -0.043 0.000 0.884 295 Q CB 0.506 nan 28.738 nan 0.000 1.224 295 Q HN 0.914 nan 8.270 nan 0.000 0.422 296 Y N 0.234 120.394 120.300 -0.234 0.000 2.340 296 Y HA 0.247 4.797 4.550 -0.000 0.000 0.094 296 Y C 1.840 177.685 175.900 -0.092 0.000 1.091 296 Y CA 0.015 58.047 58.100 -0.113 0.000 1.743 296 Y CB -0.054 38.365 38.460 -0.069 0.000 1.093 296 Y HN 0.769 nan 8.280 nan 0.000 0.228 297 N N 0.230 119.011 118.700 0.135 0.000 2.005 297 N HA -0.166 4.574 4.740 -0.000 0.000 0.194 297 N C 0.755 176.275 175.510 0.018 0.000 1.088 297 N CA 2.498 55.585 53.050 0.061 0.000 0.889 297 N CB -0.456 38.075 38.487 0.073 0.000 1.069 297 N HN 0.360 nan 8.380 nan 0.000 0.444 298 S N -1.846 113.860 115.700 0.011 0.000 2.893 298 S HA 0.131 4.601 4.470 -0.000 0.000 0.258 298 S C 0.158 174.734 174.600 -0.040 0.000 1.034 298 S CA -0.223 57.994 58.200 0.027 0.000 1.167 298 S CB 0.921 64.150 63.200 0.049 0.000 1.137 298 S HN 0.746 nan 8.310 nan 0.000 0.650 299 T N -1.189 113.291 114.554 -0.122 0.000 2.633 299 T HA 0.757 5.107 4.350 -0.000 0.000 0.262 299 T C -1.162 173.335 174.700 -0.338 0.000 0.920 299 T CA -0.548 61.413 62.100 -0.232 0.000 1.062 299 T CB 0.908 69.732 68.868 -0.073 0.000 1.390 299 T HN 0.005 nan 8.240 nan 0.000 0.549 300 Y N -0.227 119.987 120.300 -0.144 0.000 2.587 300 Y HA 0.740 5.290 4.550 0.000 0.000 0.337 300 Y C 0.468 176.230 175.900 -0.230 0.000 1.065 300 Y CA -1.094 56.936 58.100 -0.116 0.000 1.126 300 Y CB 1.898 40.288 38.460 -0.117 0.000 1.279 300 Y HN 0.770 nan 8.280 nan 0.000 0.489 301 R N 1.631 122.044 120.500 -0.145 0.000 2.575 301 R HA 0.616 4.956 4.340 -0.000 0.000 0.292 301 R C -2.586 173.639 176.300 -0.126 0.000 1.246 301 R CA -0.344 55.546 56.100 -0.350 0.000 0.973 301 R CB 0.925 30.606 30.300 -1.031 0.000 1.187 301 R HN 0.569 nan 8.270 nan 0.000 0.478 302 V N 4.919 124.833 119.914 0.000 0.000 2.347 302 V HA 0.548 4.668 4.120 -0.000 0.000 0.280 302 V C 0.267 176.459 176.094 0.163 0.000 1.021 302 V CA -0.445 61.909 62.300 0.089 0.000 0.847 302 V CB 1.410 33.312 31.823 0.132 0.000 0.990 302 V HN 0.645 nan 8.190 nan 0.000 0.444 303 V N 4.039 124.009 119.914 0.094 0.000 2.398 303 V HA 0.839 4.959 4.120 -0.000 0.000 0.286 303 V C 0.104 176.158 176.094 -0.067 0.000 1.026 303 V CA -0.180 62.175 62.300 0.091 0.000 0.868 303 V CB 1.920 33.793 31.823 0.084 0.000 0.982 303 V HN 0.729 nan 8.190 nan 0.000 0.443 304 S N 2.955 118.524 115.700 -0.219 0.000 2.473 304 S HA 0.888 5.358 4.470 -0.000 0.000 0.307 304 S C -0.603 173.987 174.600 -0.017 0.000 1.094 304 S CA 0.195 58.141 58.200 -0.424 0.000 1.070 304 S CB 1.034 63.338 63.200 -1.494 0.000 1.019 304 S HN 1.949 nan 8.310 nan 0.000 0.480 305 V N 4.118 123.994 119.914 -0.063 0.000 2.555 305 V HA 0.890 5.010 4.120 -0.000 0.000 0.302 305 V C -0.890 175.026 176.094 -0.295 0.000 1.038 305 V CA -0.990 61.255 62.300 -0.091 0.000 0.887 305 V CB 1.723 33.497 31.823 -0.082 0.000 0.991 305 V HN 0.768 nan 8.190 nan 0.000 0.434 306 L N 3.804 124.724 121.223 -0.506 0.000 2.381 306 L HA 0.815 5.155 4.340 -0.000 0.000 0.274 306 L C 0.255 176.905 176.870 -0.367 0.000 0.988 306 L CA -0.142 54.311 54.840 -0.646 0.000 0.824 306 L CB 1.920 43.163 42.059 -1.360 0.000 1.263 306 L HN 0.663 nan 8.230 nan 0.000 0.410 307 T N 4.335 118.745 114.554 -0.239 0.000 2.918 307 T HA 0.601 4.951 4.350 -0.000 0.000 0.302 307 T C 0.176 174.833 174.700 -0.071 0.000 1.045 307 T CA 0.525 62.540 62.100 -0.143 0.000 1.114 307 T CB 1.022 69.831 68.868 -0.098 0.000 0.965 307 T HN 0.827 nan 8.240 nan 0.000 0.540 308 V N 3.084 122.965 119.914 -0.055 0.000 2.604 308 V HA 0.717 4.837 4.120 -0.000 0.000 0.305 308 V C -0.432 175.705 176.094 0.071 0.000 1.043 308 V CA -1.196 61.138 62.300 0.056 0.000 0.888 308 V CB 1.562 33.308 31.823 -0.128 0.000 0.995 308 V HN 0.696 nan 8.190 nan 0.000 0.429 309 L N 4.334 125.671 121.223 0.189 0.000 2.319 309 L HA 0.500 4.840 4.340 -0.000 0.000 0.280 309 L C 1.456 178.498 176.870 0.285 0.000 1.099 309 L CA 0.195 55.171 54.840 0.227 0.000 0.828 309 L CB 0.718 42.887 42.059 0.183 0.000 1.150 309 L HN 0.862 nan 8.230 nan 0.000 0.442 310 H N 2.241 121.370 119.070 0.098 0.000 2.296 310 H HA -0.271 4.285 4.556 -0.000 0.000 0.291 310 H C 1.990 177.413 175.328 0.159 0.000 1.074 310 H CA 2.314 58.437 56.048 0.124 0.000 1.176 310 H CB -0.734 29.073 29.762 0.074 0.000 1.357 310 H HN 0.694 nan 8.280 nan 0.000 0.520 311 Q N 1.069 121.034 119.800 0.274 0.000 2.032 311 Q HA -0.419 3.921 4.340 -0.000 0.000 0.217 311 Q C 2.204 178.310 176.000 0.177 0.000 1.058 311 Q CA 2.710 58.615 55.803 0.171 0.000 0.911 311 Q CB -1.709 nan 28.738 nan 0.000 1.045 311 Q HN 0.787 nan 8.270 nan 0.000 0.429 312 N N -0.568 118.256 118.700 0.207 0.000 2.069 312 N HA -0.170 4.570 4.740 -0.000 0.000 0.196 312 N C 1.439 177.125 175.510 0.292 0.000 1.024 312 N CA 1.992 55.186 53.050 0.240 0.000 0.869 312 N CB -0.489 38.174 38.487 0.292 0.000 1.035 312 N HN 0.745 nan 8.380 nan 0.000 0.434 313 W N 1.568 122.935 121.300 0.112 0.000 2.352 313 W HA -0.223 4.437 4.660 -0.000 0.000 0.322 313 W C 2.315 178.839 176.519 0.008 0.000 1.208 313 W CA 1.870 59.218 57.345 0.006 0.000 1.286 313 W CB -0.766 28.621 29.460 -0.121 0.000 1.167 313 W HN 0.149 nan 8.180 nan 0.000 0.469 314 L N 0.743 121.969 121.223 0.004 0.000 2.263 314 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 314 L C 1.543 178.329 176.870 -0.140 0.000 1.111 314 L CA 2.834 57.596 54.840 -0.131 0.000 0.773 314 L CB -1.631 40.419 42.059 -0.016 0.000 0.906 314 L HN 0.073 nan 8.230 nan 0.000 0.439 315 D N -1.137 119.226 120.400 -0.062 0.000 2.339 315 D HA 0.302 4.942 4.640 -0.000 0.000 0.217 315 D C 1.763 178.023 176.300 -0.067 0.000 1.050 315 D CA 0.993 54.969 54.000 -0.039 0.000 0.856 315 D CB 0.342 41.155 40.800 0.022 0.000 0.922 315 D HN 0.775 nan 8.370 nan 0.000 0.518 316 G N 1.482 110.186 108.800 -0.161 0.000 2.157 316 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 316 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 316 G C 0.310 175.204 174.900 -0.010 0.000 0.979 316 G CA -0.328 44.668 45.100 -0.173 0.000 0.650 316 G HN 0.104 nan 8.290 nan 0.000 0.529 317 K N 1.560 122.035 120.400 0.124 0.000 2.530 317 K HA 0.250 4.570 4.320 -0.000 0.000 0.280 317 K C 0.491 177.310 176.600 0.366 0.000 1.004 317 K CA 0.260 56.686 56.287 0.231 0.000 1.071 317 K CB 0.445 33.126 32.500 0.301 0.000 0.876 317 K HN 0.416 nan 8.250 nan 0.000 0.487 318 E N 2.801 123.157 120.200 0.259 0.000 2.290 318 E HA 0.096 4.446 4.350 -0.000 0.000 0.277 318 E C -0.564 176.292 176.600 0.427 0.000 1.035 318 E CA -0.272 56.312 56.400 0.307 0.000 0.873 318 E CB 0.216 30.018 29.700 0.170 0.000 1.029 318 E HN 0.217 nan 8.360 nan 0.000 0.419 319 Y N 0.680 121.140 120.300 0.266 0.000 2.330 319 Y HA 0.540 5.090 4.550 -0.000 0.000 0.336 319 Y C 0.895 176.978 175.900 0.304 0.000 1.036 319 Y CA -0.862 57.431 58.100 0.322 0.000 1.125 319 Y CB 1.409 40.096 38.460 0.379 0.000 1.194 319 Y HN 0.573 nan 8.280 nan 0.000 0.469 320 K N 1.391 122.042 120.400 0.418 0.000 2.397 320 K HA 0.710 5.030 4.320 -0.000 0.000 0.253 320 K C -1.235 175.463 176.600 0.163 0.000 0.932 320 K CA -0.716 55.728 56.287 0.261 0.000 0.795 320 K CB 1.100 nan 32.500 nan 0.000 1.159 320 K HN 0.891 nan 8.250 nan 0.000 0.424 321 c N 2.452 120.986 118.600 -0.111 0.000 2.281 321 c HA 0.883 5.453 4.570 -0.000 0.000 0.325 321 c C 0.272 174.198 174.090 -0.274 0.000 1.282 321 c CA 0.054 56.089 56.329 -0.490 0.000 1.640 321 c CB -0.437 41.689 42.510 -0.639 0.000 2.288 321 c HN 1.038 nan 8.230 nan 0.000 0.507 322 K N 4.585 124.859 120.400 -0.210 0.000 2.530 322 K HA 0.727 5.047 4.320 -0.000 0.000 0.230 322 K C -0.580 175.895 176.600 -0.207 0.000 1.002 322 K CA 0.239 56.435 56.287 -0.150 0.000 1.014 322 K CB 0.571 nan 32.500 nan 0.000 1.286 322 K HN 1.506 nan 8.250 nan 0.000 0.480 323 V N 0.504 120.223 119.914 -0.325 0.000 2.509 323 V HA 0.807 4.927 4.120 -0.000 0.000 0.284 323 V C 0.297 176.223 176.094 -0.280 0.000 1.047 323 V CA -0.540 61.497 62.300 -0.439 0.000 0.952 323 V CB 1.529 32.971 31.823 -0.635 0.000 0.988 323 V HN 0.639 nan 8.190 nan 0.000 0.469 324 S N 3.872 119.430 115.700 -0.236 0.000 2.526 324 S HA 0.699 5.169 4.470 -0.000 0.000 0.293 324 S C -0.406 174.115 174.600 -0.132 0.000 1.092 324 S CA -0.624 57.487 58.200 -0.148 0.000 0.980 324 S CB 1.467 64.614 63.200 -0.089 0.000 1.048 324 S HN 1.076 nan 8.310 nan 0.000 0.483 325 N N 0.450 119.087 118.700 -0.105 0.000 2.902 325 N HA 0.386 5.126 4.740 -0.000 0.000 0.268 325 N C -0.106 175.367 175.510 -0.061 0.000 1.450 325 N CA -0.607 52.392 53.050 -0.084 0.000 0.819 325 N CB 1.074 39.504 38.487 -0.094 0.000 1.540 325 N HN 0.293 nan 8.380 nan 0.000 0.545 326 K N 0.250 120.622 120.400 -0.047 0.000 2.168 326 K HA 0.277 4.597 4.320 -0.000 0.000 0.201 326 K C 1.713 178.294 176.600 -0.032 0.000 1.049 326 K CA 0.940 57.206 56.287 -0.035 0.000 0.974 326 K CB -0.161 32.324 32.500 -0.025 0.000 0.792 326 K HN 0.482 nan 8.250 nan 0.000 0.463 327 A N 1.721 124.522 122.820 -0.033 0.000 1.865 327 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 327 A C 1.012 178.574 177.584 -0.036 0.000 1.191 327 A CA 0.790 52.811 52.037 -0.027 0.000 0.623 327 A CB -0.792 18.193 19.000 -0.025 0.000 0.826 327 A HN 0.256 nan 8.150 nan 0.000 0.444 328 L N 0.262 121.454 121.223 -0.051 0.000 2.529 328 L HA 0.130 4.470 4.340 -0.000 0.000 0.287 328 L C -1.559 175.282 176.870 -0.049 0.000 1.241 328 L CA -0.636 54.169 54.840 -0.058 0.000 0.857 328 L CB 0.290 42.300 42.059 -0.081 0.000 1.113 328 L HN 0.053 nan 8.230 nan 0.000 0.504 329 P HA 0.103 nan 4.420 nan 0.000 0.212 329 P C -1.202 176.073 177.300 -0.042 0.000 1.179 329 P CA 1.207 64.283 63.100 -0.039 0.000 0.898 329 P CB 0.217 31.895 31.700 -0.035 0.000 0.775 330 A N -0.426 122.365 122.820 -0.050 0.000 2.375 330 A HA 0.547 4.867 4.320 -0.000 0.000 0.295 330 A C -2.612 174.930 177.584 -0.070 0.000 1.066 330 A CA -1.710 50.295 52.037 -0.054 0.000 0.722 330 A CB 0.198 19.169 19.000 -0.048 0.000 1.206 330 A HN -0.009 nan 8.150 nan 0.000 0.435 331 P HA -0.010 nan 4.420 nan 0.000 0.266 331 P C 0.024 177.258 177.300 -0.110 0.000 1.162 331 P CA 0.381 63.419 63.100 -0.102 0.000 0.758 331 P CB 0.197 31.838 31.700 -0.098 0.000 0.774 332 I N 2.425 122.915 120.570 -0.134 0.000 2.440 332 I HA 0.177 4.347 4.170 -0.000 0.000 0.294 332 I C 1.013 177.044 176.117 -0.143 0.000 0.995 332 I CA -0.311 60.913 61.300 -0.128 0.000 1.306 332 I CB 0.445 38.361 38.000 -0.139 0.000 1.407 332 I HN 0.435 nan 8.210 nan 0.000 0.501 333 E N 3.347 123.476 120.200 -0.117 0.000 2.593 333 E HA 0.400 4.750 4.350 -0.000 0.000 0.232 333 E C -0.104 176.446 176.600 -0.085 0.000 1.026 333 E CA -0.389 55.939 56.400 -0.120 0.000 0.772 333 E CB 1.208 30.833 29.700 -0.125 0.000 1.310 333 E HN 0.732 nan 8.360 nan 0.000 0.413 334 K N 1.040 121.390 120.400 -0.084 0.000 2.144 334 K HA 0.564 4.884 4.320 -0.000 0.000 0.270 334 K C 0.248 176.843 176.600 -0.008 0.000 1.005 334 K CA -0.461 55.804 56.287 -0.037 0.000 0.932 334 K CB 0.845 nan 32.500 nan 0.000 1.021 334 K HN 0.400 nan 8.250 nan 0.000 0.462 335 T N -3.563 111.012 114.554 0.034 0.000 2.883 335 T HA 0.861 5.211 4.350 -0.000 0.000 0.284 335 T C 0.047 174.829 174.700 0.137 0.000 1.041 335 T CA -0.100 62.059 62.100 0.097 0.000 1.007 335 T CB 1.088 70.008 68.868 0.088 0.000 1.220 335 T HN 1.997 nan 8.240 nan 0.000 0.552 336 I N 0.089 120.789 120.570 0.217 0.000 2.743 336 I HA 0.755 4.925 4.170 -0.000 0.000 0.284 336 I C -0.440 175.888 176.117 0.351 0.000 1.596 336 I CA -0.539 60.905 61.300 0.241 0.000 1.066 336 I CB 0.740 38.875 38.000 0.226 0.000 1.473 336 I HN 1.343 nan 8.210 nan 0.000 0.428 337 S N 3.588 119.447 115.700 0.266 0.000 2.556 337 S HA 0.854 5.324 4.470 -0.000 0.000 0.271 337 S C -0.186 174.336 174.600 -0.131 0.000 1.135 337 S CA 0.216 58.470 58.200 0.091 0.000 0.858 337 S CB 2.017 65.215 63.200 -0.004 0.000 1.114 337 S HN 2.499 nan 8.310 nan 0.000 0.468 338 K N 1.196 121.072 120.400 -0.873 0.000 2.559 338 K HA 0.448 4.768 4.320 -0.000 0.000 0.279 338 K C 0.453 176.931 176.600 -0.202 0.000 0.967 338 K CA 0.272 56.264 56.287 -0.492 0.000 1.000 338 K CB -0.926 31.072 32.500 -0.838 0.000 0.890 338 K HN 1.827 nan 8.250 nan 0.000 0.501 339 A N 2.009 124.803 122.820 -0.044 0.000 2.444 339 A HA 0.497 4.817 4.320 -0.000 0.000 0.287 339 A C 1.025 178.648 177.584 0.065 0.000 1.195 339 A CA 0.114 52.169 52.037 0.030 0.000 0.858 339 A CB -1.156 17.899 19.000 0.091 0.000 1.117 339 A HN 1.482 nan 8.150 nan 0.000 0.521 340 K N 1.521 121.940 120.400 0.032 0.000 2.544 340 K HA 0.396 4.716 4.320 -0.000 0.000 0.274 340 K C 0.771 177.453 176.600 0.136 0.000 0.962 340 K CA 0.489 56.803 56.287 0.045 0.000 0.946 340 K CB -0.129 32.381 32.500 0.017 0.000 0.905 340 K HN 2.632 nan 8.250 nan 0.000 0.521 341 G N 0.538 109.403 108.800 0.108 0.000 2.141 341 G HA2 0.233 4.193 3.960 -0.000 0.000 0.177 341 G HA3 0.233 4.193 3.960 -0.000 0.000 0.177 341 G C -0.430 174.454 174.900 -0.026 0.000 1.510 341 G CA -0.158 44.954 45.100 0.022 0.000 1.082 341 G HN 0.977 nan 8.290 nan 0.000 0.622 342 Q N 1.764 121.505 119.800 -0.099 0.000 2.858 342 Q HA 0.076 4.416 4.340 -0.000 0.000 0.326 342 Q C -1.512 174.458 176.000 -0.049 0.000 1.176 342 Q CA -0.375 55.391 55.803 -0.061 0.000 1.124 342 Q CB 0.017 28.707 28.738 -0.079 0.000 1.044 342 Q HN 0.409 nan 8.270 nan 0.000 0.423 343 P HA -0.055 nan 4.420 nan 0.000 0.266 343 P C -1.001 176.407 177.300 0.180 0.000 1.186 343 P CA 0.523 63.782 63.100 0.264 0.000 0.767 343 P CB 0.473 32.279 31.700 0.176 0.000 0.820 344 R N 1.865 122.536 120.500 0.285 0.000 2.439 344 R HA 0.283 4.623 4.340 -0.000 0.000 0.310 344 R C 0.009 176.471 176.300 0.269 0.000 0.955 344 R CA -0.838 55.388 56.100 0.210 0.000 0.853 344 R CB 0.047 nan 30.300 nan 0.000 1.171 344 R HN 0.662 nan 8.270 nan 0.000 0.449 345 E N 5.437 125.746 120.200 0.182 0.000 2.311 345 E HA 0.022 4.372 4.350 -0.000 0.000 0.247 345 E C -1.644 175.080 176.600 0.207 0.000 1.215 345 E CA -1.398 55.110 56.400 0.181 0.000 0.957 345 E CB 0.363 30.128 29.700 0.109 0.000 1.020 345 E HN 0.489 nan 8.360 nan 0.000 0.461 346 P HA -0.146 nan 4.420 nan 0.000 0.257 346 P C -0.817 176.549 177.300 0.111 0.000 1.162 346 P CA 0.346 63.635 63.100 0.315 0.000 0.762 346 P CB 0.751 32.579 31.700 0.213 0.000 0.753 347 Q N 0.931 120.753 119.800 0.037 0.000 2.259 347 Q HA 0.575 4.915 4.340 -0.000 0.000 0.249 347 Q C 0.426 176.244 176.000 -0.303 0.000 0.914 347 Q CA -0.319 55.378 55.803 -0.177 0.000 0.904 347 Q CB 1.556 30.143 28.738 -0.251 0.000 1.213 347 Q HN 0.604 nan 8.270 nan 0.000 0.428 348 V N 2.042 121.704 119.914 -0.420 0.000 2.524 348 V HA 0.739 4.859 4.120 -0.000 0.000 0.297 348 V C -1.297 174.562 176.094 -0.392 0.000 1.035 348 V CA -0.939 61.144 62.300 -0.362 0.000 0.867 348 V CB 1.270 32.965 31.823 -0.212 0.000 1.004 348 V HN 0.859 nan 8.190 nan 0.000 0.426 349 Y N 2.366 122.642 120.300 -0.040 0.000 2.621 349 Y HA 0.846 5.396 4.550 -0.000 0.000 0.334 349 Y C 0.762 176.648 175.900 -0.024 0.000 1.074 349 Y CA -1.039 57.048 58.100 -0.021 0.000 1.149 349 Y CB 2.268 40.726 38.460 -0.003 0.000 1.302 349 Y HN 0.654 nan 8.280 nan 0.000 0.501 350 T N -1.580 113.092 114.554 0.197 0.000 2.824 350 T HA 0.825 5.175 4.350 -0.000 0.000 0.282 350 T C -0.933 173.862 174.700 0.159 0.000 0.993 350 T CA -0.729 61.454 62.100 0.137 0.000 0.967 350 T CB 0.562 69.491 68.868 0.103 0.000 0.960 350 T HN 0.864 nan 8.240 nan 0.000 0.441 351 L N 3.040 124.364 121.223 0.167 0.000 2.385 351 L HA 0.999 5.339 4.340 -0.000 0.000 0.273 351 L C -2.534 174.408 176.870 0.120 0.000 0.990 351 L CA -2.428 52.498 54.840 0.143 0.000 0.821 351 L CB 1.356 nan 42.059 nan 0.000 1.279 351 L HN 0.756 nan 8.230 nan 0.000 0.412 352 P HA 0.525 nan 4.420 nan 0.000 0.279 352 P C -2.728 174.606 177.300 0.057 0.000 1.276 352 P CA -1.469 61.686 63.100 0.091 0.000 0.801 352 P CB 0.439 32.304 31.700 0.275 0.000 1.127 353 P HA 0.074 nan 4.420 nan 0.000 0.279 353 P C 0.057 177.414 177.300 0.094 0.000 1.239 353 P CA -0.077 63.039 63.100 0.026 0.000 0.789 353 P CB 0.527 32.207 31.700 -0.033 0.000 0.933 354 S N 1.892 117.629 115.700 0.062 0.000 2.552 354 S HA 0.130 4.600 4.470 -0.000 0.000 0.289 354 S C 2.002 176.649 174.600 0.080 0.000 1.304 354 S CA 0.479 58.717 58.200 0.065 0.000 1.063 354 S CB 0.212 63.435 63.200 0.039 0.000 0.848 354 S HN 0.627 nan 8.310 nan 0.000 0.499 355 R N 3.140 123.688 120.500 0.081 0.000 2.159 355 R HA -0.198 4.142 4.340 -0.000 0.000 0.249 355 R C 2.503 178.842 176.300 0.066 0.000 1.136 355 R CA 3.507 59.654 56.100 0.079 0.000 0.951 355 R CB -2.458 nan 30.300 nan 0.000 0.876 355 R HN 1.123 nan 8.270 nan 0.000 0.440 356 E N 0.519 120.748 120.200 0.048 0.000 2.136 356 E HA -0.312 4.037 4.350 -0.000 0.000 0.202 356 E C 1.895 178.518 176.600 0.039 0.000 1.019 356 E CA 1.953 58.375 56.400 0.037 0.000 0.819 356 E CB -0.731 nan 29.700 nan 0.000 0.739 356 E HN 0.890 nan 8.360 nan 0.000 0.458 357 E N -0.872 119.355 120.200 0.044 0.000 2.204 357 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 357 E C 2.115 178.750 176.600 0.058 0.000 0.990 357 E CA 1.058 57.482 56.400 0.040 0.000 0.821 357 E CB -0.134 29.583 29.700 0.028 0.000 0.750 357 E HN 0.480 nan 8.360 nan 0.000 0.477 358 M N 0.127 119.778 119.600 0.085 0.000 2.255 358 M HA -0.168 4.312 4.480 -0.000 0.000 0.259 358 M C 2.170 178.510 176.300 0.068 0.000 1.071 358 M CA 1.264 56.624 55.300 0.101 0.000 1.074 358 M CB -1.270 31.391 32.600 0.103 0.000 1.384 358 M HN 0.067 nan 8.290 nan 0.000 0.415 359 T N 0.699 115.282 114.554 0.049 0.000 2.849 359 T HA -0.087 4.263 4.350 -0.000 0.000 0.270 359 T C 0.927 175.646 174.700 0.032 0.000 1.066 359 T CA 0.915 63.036 62.100 0.036 0.000 1.130 359 T CB 0.046 68.930 68.868 0.026 0.000 0.864 359 T HN 0.295 nan 8.240 nan 0.000 0.481 360 K N 0.353 120.773 120.400 0.034 0.000 2.106 360 K HA 0.533 4.853 4.320 -0.000 0.000 0.246 360 K C 1.301 177.922 176.600 0.035 0.000 0.987 360 K CA 0.121 56.424 56.287 0.027 0.000 0.904 360 K CB 0.437 32.947 32.500 0.017 0.000 1.071 360 K HN 0.367 nan 8.250 nan 0.000 0.453 361 N N -0.379 118.338 118.700 0.027 0.000 2.515 361 N HA 0.137 4.877 4.740 -0.000 0.000 0.191 361 N C 0.556 176.085 175.510 0.032 0.000 1.182 361 N CA 0.992 54.061 53.050 0.032 0.000 0.879 361 N CB -0.148 38.353 38.487 0.023 0.000 0.984 361 N HN 0.713 nan 8.380 nan 0.000 0.453 362 Q N -0.791 119.024 119.800 0.025 0.000 2.526 362 Q HA 0.727 5.067 4.340 -0.000 0.000 0.238 362 Q C -0.166 175.833 176.000 -0.002 0.000 0.866 362 Q CA 0.001 55.811 55.803 0.012 0.000 0.801 362 Q CB -0.136 28.596 28.738 -0.010 0.000 1.380 362 Q HN 1.240 nan 8.270 nan 0.000 0.446 363 V N 0.358 120.277 119.914 0.008 0.000 3.385 363 V HA 0.886 5.006 4.120 -0.000 0.000 0.301 363 V C 0.578 176.598 176.094 -0.125 0.000 1.082 363 V CA 0.044 62.325 62.300 -0.031 0.000 1.085 363 V CB 1.555 nan 31.823 nan 0.000 1.152 363 V HN 0.908 nan 8.190 nan 0.000 0.465 364 S N 0.626 116.226 115.700 -0.168 0.000 2.736 364 S HA 0.729 5.199 4.470 -0.000 0.000 0.285 364 S C -0.385 174.065 174.600 -0.249 0.000 1.163 364 S CA 0.223 58.298 58.200 -0.208 0.000 1.025 364 S CB 0.802 63.923 63.200 -0.131 0.000 1.030 364 S HN 1.632 nan 8.310 nan 0.000 0.486 365 L N 1.914 122.929 121.223 -0.347 0.000 2.399 365 L HA 0.981 5.321 4.340 -0.000 0.000 0.266 365 L C 0.431 177.250 176.870 -0.085 0.000 1.114 365 L CA -0.375 54.303 54.840 -0.270 0.000 0.804 365 L CB 0.322 42.182 42.059 -0.331 0.000 1.146 365 L HN 0.738 nan 8.230 nan 0.000 0.451 366 T N 1.118 115.754 114.554 0.136 0.000 3.011 366 T HA 0.501 4.851 4.350 -0.000 0.000 0.303 366 T C -0.487 174.420 174.700 0.344 0.000 0.997 366 T CA -0.018 62.247 62.100 0.275 0.000 1.007 366 T CB 0.859 69.866 68.868 0.231 0.000 1.017 366 T HN 1.446 nan 8.240 nan 0.000 0.443 367 c N 3.512 122.347 118.600 0.393 0.000 2.291 367 c HA 0.838 5.408 4.570 -0.000 0.000 0.322 367 c C 0.589 174.700 174.090 0.035 0.000 1.205 367 c CA -0.996 55.420 56.329 0.145 0.000 1.495 367 c CB -0.821 41.619 42.510 -0.116 0.000 2.127 367 c HN 0.875 nan 8.230 nan 0.000 0.452 368 L N 4.740 125.928 121.223 -0.059 0.000 2.380 368 L HA 0.776 5.116 4.340 -0.000 0.000 0.273 368 L C 0.050 176.793 176.870 -0.211 0.000 1.138 368 L CA 0.773 55.363 54.840 -0.417 0.000 0.832 368 L CB 0.468 42.234 42.059 -0.489 0.000 1.124 368 L HN 1.321 nan 8.230 nan 0.000 0.454 369 V N 4.971 124.786 119.914 -0.166 0.000 2.349 369 V HA 0.696 4.816 4.120 -0.000 0.000 0.284 369 V C -0.303 175.887 176.094 0.160 0.000 1.014 369 V CA -0.436 61.867 62.300 0.005 0.000 0.826 369 V CB 1.203 nan 31.823 nan 0.000 1.009 369 V HN 1.144 nan 8.190 nan 0.000 0.431 370 K N 3.472 123.920 120.400 0.080 0.000 2.316 370 K HA 0.844 5.164 4.320 -0.000 0.000 0.234 370 K C 0.651 177.293 176.600 0.069 0.000 1.054 370 K CA -0.178 56.161 56.287 0.087 0.000 0.879 370 K CB 1.867 34.392 32.500 0.042 0.000 1.252 370 K HN 1.891 nan 8.250 nan 0.000 0.471 371 G N 1.108 109.908 108.800 -0.001 0.000 2.416 371 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.301 371 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.301 371 G C -0.358 174.581 174.900 0.065 0.000 0.985 371 G CA 1.157 46.257 45.100 0.001 0.000 0.934 371 G HN 0.561 nan 8.290 nan 0.000 0.513 372 F N -2.089 117.953 119.950 0.154 0.000 2.518 372 F HA 0.901 5.428 4.527 -0.000 0.000 0.338 372 F C -0.283 175.689 175.800 0.285 0.000 1.065 372 F CA -3.365 54.743 58.000 0.180 0.000 1.012 372 F CB 1.258 40.301 39.000 0.073 0.000 1.297 372 F HN 0.174 nan 8.300 nan 0.000 0.489 373 Y N 1.450 122.094 120.300 0.574 0.000 2.480 373 Y HA 0.530 5.080 4.550 -0.000 0.000 0.329 373 Y C -3.120 173.086 175.900 0.511 0.000 1.127 373 Y CA -1.995 56.363 58.100 0.429 0.000 1.037 373 Y CB 2.353 40.883 38.460 0.117 0.000 1.320 373 Y HN 0.567 nan 8.280 nan 0.000 0.446 374 P HA 0.228 nan 4.420 nan 0.000 0.301 374 P C 0.269 177.715 177.300 0.243 0.000 1.309 374 P CA 0.211 63.003 63.100 -0.512 0.000 0.782 374 P CB 1.536 32.767 31.700 -0.782 0.000 1.282 375 S N -0.982 114.911 115.700 0.323 0.000 2.390 375 S HA -0.252 4.218 4.470 -0.000 0.000 0.234 375 S C 0.331 174.881 174.600 -0.084 0.000 1.063 375 S CA 1.472 59.598 58.200 -0.123 0.000 1.108 375 S CB -2.012 60.936 63.200 -0.419 0.000 0.975 375 S HN 0.505 nan 8.310 nan 0.000 0.442 376 D N 2.049 122.412 120.400 -0.060 0.000 2.730 376 D HA 0.429 5.068 4.640 -0.000 0.000 0.225 376 D C -0.001 176.146 176.300 -0.256 0.000 1.107 376 D CA 1.965 55.921 54.000 -0.074 0.000 0.837 376 D CB -0.091 40.742 40.800 0.055 0.000 1.171 376 D HN 0.912 nan 8.370 nan 0.000 0.498 377 I N -1.303 119.114 120.570 -0.255 0.000 2.462 377 I HA 0.589 4.758 4.170 -0.000 0.000 0.307 377 I C -1.511 174.460 176.117 -0.244 0.000 2.026 377 I CA -0.783 60.285 61.300 -0.387 0.000 0.950 377 I CB 0.440 37.905 38.000 -0.892 0.000 1.615 377 I HN 0.664 nan 8.210 nan 0.000 0.603 378 A N 2.688 125.390 122.820 -0.196 0.000 2.414 378 A HA 1.228 5.548 4.320 -0.000 0.000 0.306 378 A C -0.391 177.107 177.584 -0.143 0.000 1.054 378 A CA -0.084 51.881 52.037 -0.120 0.000 0.724 378 A CB 1.179 20.141 19.000 -0.064 0.000 1.267 378 A HN 2.863 nan 8.150 nan 0.000 0.418 379 V N -0.494 119.370 119.914 -0.085 0.000 2.680 379 V HA 1.007 5.127 4.120 -0.000 0.000 0.309 379 V C -0.265 175.785 176.094 -0.075 0.000 1.052 379 V CA 0.005 62.226 62.300 -0.132 0.000 0.908 379 V CB 1.309 33.070 31.823 -0.104 0.000 1.001 379 V HN 1.638 nan 8.190 nan 0.000 0.431 380 E N 2.740 122.806 120.200 -0.224 0.000 2.356 380 E HA 0.721 5.071 4.350 -0.000 0.000 0.275 380 E C -1.919 174.468 176.600 -0.354 0.000 0.904 380 E CA -0.667 55.612 56.400 -0.203 0.000 0.757 380 E CB 1.545 nan 29.700 nan 0.000 1.232 380 E HN 1.015 nan 8.360 nan 0.000 0.442 381 W N 0.803 121.783 121.300 -0.534 0.000 2.520 381 W HA 0.626 5.286 4.660 0.000 0.000 0.323 381 W C 0.300 176.729 176.519 -0.151 0.000 1.062 381 W CA -0.278 56.847 57.345 -0.368 0.000 1.215 381 W CB 1.865 31.015 29.460 -0.517 0.000 1.340 381 W HN 0.654 nan 8.180 nan 0.000 0.516 382 E N 0.534 120.826 120.200 0.153 0.000 2.256 382 E HA 0.206 4.556 4.350 -0.000 0.000 0.268 382 E C 0.306 177.087 176.600 0.302 0.000 0.877 382 E CA -0.293 56.214 56.400 0.177 0.000 0.757 382 E CB 2.052 31.826 29.700 0.123 0.000 1.183 382 E HN 0.373 nan 8.360 nan 0.000 0.418 383 S N 1.199 117.109 115.700 0.349 0.000 2.511 383 S HA 0.189 4.659 4.470 -0.000 0.000 0.214 383 S C 0.749 175.516 174.600 0.278 0.000 0.997 383 S CA 0.735 59.275 58.200 0.566 0.000 0.908 383 S CB -0.059 63.513 63.200 0.621 0.000 0.803 383 S HN 0.614 nan 8.310 nan 0.000 0.504 384 N N -0.017 118.800 118.700 0.195 0.000 3.704 384 N HA 0.525 5.265 4.740 -0.000 0.000 0.346 384 N C 1.117 176.691 175.510 0.107 0.000 1.289 384 N CA -0.205 52.918 53.050 0.122 0.000 0.660 384 N CB -0.863 37.685 38.487 0.101 0.000 3.327 384 N HN 0.222 nan 8.380 nan 0.000 0.479 385 G N -1.127 107.722 108.800 0.082 0.000 2.430 385 G HA2 0.365 4.325 3.960 -0.000 0.000 0.216 385 G HA3 0.365 4.325 3.960 -0.000 0.000 0.216 385 G C 1.025 175.973 174.900 0.081 0.000 1.146 385 G CA 2.120 47.263 45.100 0.071 0.000 0.793 385 G HN 1.351 nan 8.290 nan 0.000 0.537 386 Q N 1.558 121.411 119.800 0.089 0.000 2.304 386 Q HA 0.551 4.891 4.340 -0.000 0.000 0.260 386 Q C -2.527 173.543 176.000 0.117 0.000 0.965 386 Q CA -1.844 54.015 55.803 0.093 0.000 0.898 386 Q CB 0.249 nan 28.738 nan 0.000 1.196 386 Q HN 0.378 nan 8.270 nan 0.000 0.402 387 P HA 0.322 nan 4.420 nan 0.000 0.288 387 P C -0.785 176.591 177.300 0.127 0.000 1.267 387 P CA -0.358 62.816 63.100 0.125 0.000 0.815 387 P CB 1.457 33.228 31.700 0.119 0.000 0.989 388 E N 1.218 121.496 120.200 0.131 0.000 2.602 388 E HA 0.214 4.564 4.350 -0.000 0.000 0.255 388 E C 1.321 178.023 176.600 0.170 0.000 1.268 388 E CA -0.134 56.327 56.400 0.103 0.000 1.007 388 E CB 0.428 30.123 29.700 -0.008 0.000 1.208 388 E HN 0.567 nan 8.360 nan 0.000 0.584 389 N N -0.509 118.252 118.700 0.101 0.000 2.646 389 N HA -0.061 4.679 4.740 -0.000 0.000 0.214 389 N C 0.889 176.405 175.510 0.010 0.000 1.042 389 N CA 0.608 53.698 53.050 0.066 0.000 0.925 389 N CB -0.881 37.613 38.487 0.012 0.000 1.383 389 N HN 0.523 nan 8.380 nan 0.000 0.439 390 N N 0.385 119.066 118.700 -0.032 0.000 2.454 390 N HA 0.470 5.210 4.740 -0.000 0.000 0.285 390 N C -0.533 174.933 175.510 -0.073 0.000 1.233 390 N CA 0.550 53.549 53.050 -0.085 0.000 1.036 390 N CB -1.237 nan 38.487 nan 0.000 1.423 390 N HN 1.017 nan 8.380 nan 0.000 0.495 391 Y N -1.896 118.288 120.300 -0.193 0.000 2.457 391 Y HA 0.564 5.114 4.550 -0.000 0.000 0.322 391 Y C -1.043 174.795 175.900 -0.103 0.000 1.218 391 Y CA -1.046 56.915 58.100 -0.232 0.000 1.116 391 Y CB 0.481 38.721 38.460 -0.367 0.000 1.335 391 Y HN 0.234 nan 8.280 nan 0.000 0.452 392 K N 1.245 121.660 120.400 0.024 0.000 2.395 392 K HA 0.890 5.210 4.320 -0.000 0.000 0.245 392 K C -1.373 175.343 176.600 0.194 0.000 1.017 392 K CA -0.866 55.411 56.287 -0.017 0.000 0.852 392 K CB 2.162 34.637 32.500 -0.043 0.000 1.311 392 K HN 0.770 nan 8.250 nan 0.000 0.452 393 T N 1.729 116.367 114.554 0.140 0.000 2.985 393 T HA 0.248 4.598 4.350 -0.000 0.000 0.315 393 T C -0.101 174.661 174.700 0.104 0.000 1.001 393 T CA -0.708 61.499 62.100 0.179 0.000 1.016 393 T CB 0.871 69.862 68.868 0.204 0.000 0.993 393 T HN 0.897 nan 8.240 nan 0.000 0.454 394 T N 3.316 117.944 114.554 0.122 0.000 2.854 394 T HA 0.191 4.541 4.350 -0.000 0.000 0.336 394 T C -1.959 172.763 174.700 0.037 0.000 1.095 394 T CA -0.811 61.339 62.100 0.083 0.000 1.118 394 T CB -0.026 68.923 68.868 0.134 0.000 1.025 394 T HN 0.308 nan 8.240 nan 0.000 0.549 395 P HA 0.453 nan 4.420 nan 0.000 0.279 395 P C -2.826 174.399 177.300 -0.125 0.000 1.276 395 P CA -1.882 61.176 63.100 -0.070 0.000 0.801 395 P CB -0.320 31.333 31.700 -0.078 0.000 1.127 396 P HA 0.284 nan 4.420 nan 0.000 0.276 396 P C -0.794 176.241 177.300 -0.442 0.000 1.244 396 P CA -0.189 62.669 63.100 -0.402 0.000 0.801 396 P CB 0.565 31.908 31.700 -0.594 0.000 1.006 397 V N 1.360 120.924 119.914 -0.584 0.000 2.962 397 V HA 0.313 4.433 4.120 -0.000 0.000 0.313 397 V C -0.329 175.706 176.094 -0.098 0.000 1.099 397 V CA -0.948 61.144 62.300 -0.348 0.000 0.971 397 V CB 2.119 33.720 31.823 -0.370 0.000 1.028 397 V HN 0.338 nan 8.190 nan 0.000 0.430 398 L N 2.657 123.967 121.223 0.145 0.000 2.349 398 L HA 0.461 4.801 4.340 -0.000 0.000 0.275 398 L C 0.102 177.068 176.870 0.160 0.000 1.115 398 L CA 0.762 55.740 54.840 0.230 0.000 0.820 398 L CB 0.634 42.792 42.059 0.166 0.000 1.135 398 L HN 0.783 nan 8.230 nan 0.000 0.445 399 D N 1.833 122.319 120.400 0.143 0.000 2.564 399 D HA 0.420 5.060 4.640 -0.000 0.000 0.273 399 D C 0.716 177.061 176.300 0.076 0.000 1.192 399 D CA 0.450 54.567 54.000 0.196 0.000 1.080 399 D CB 2.114 43.058 40.800 0.241 0.000 1.160 399 D HN 0.650 nan 8.370 nan 0.000 0.607 400 S N -0.285 115.452 115.700 0.062 0.000 2.414 400 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 400 S C 1.280 175.875 174.600 -0.009 0.000 1.022 400 S CA 1.020 59.234 58.200 0.023 0.000 0.958 400 S CB -0.171 nan 63.200 nan 0.000 0.797 400 S HN 0.372 nan 8.310 nan 0.000 0.493 401 D N 0.862 121.254 120.400 -0.013 0.000 2.351 401 D HA 0.165 4.805 4.640 -0.000 0.000 0.216 401 D C 1.506 177.752 176.300 -0.089 0.000 0.968 401 D CA 1.148 55.123 54.000 -0.041 0.000 0.899 401 D CB -0.452 40.328 40.800 -0.032 0.000 0.907 401 D HN 0.638 nan 8.370 nan 0.000 0.514 402 G N 0.007 108.742 108.800 -0.110 0.000 2.159 402 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.256 402 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.256 402 G C 0.567 175.306 174.900 -0.268 0.000 0.977 402 G CA 0.709 45.704 45.100 -0.176 0.000 0.652 402 G HN 0.557 nan 8.290 nan 0.000 0.531 403 S N -0.875 114.699 115.700 -0.210 0.000 2.694 403 S HA 0.894 5.364 4.470 -0.000 0.000 0.278 403 S C -0.310 174.079 174.600 -0.350 0.000 1.152 403 S CA -0.671 57.401 58.200 -0.214 0.000 1.010 403 S CB 1.693 64.843 63.200 -0.083 0.000 1.104 403 S HN 0.544 nan 8.310 nan 0.000 0.547 404 F N 0.055 119.809 119.950 -0.325 0.000 2.613 404 F HA 0.803 5.330 4.527 -0.000 0.000 0.314 404 F C -0.602 174.694 175.800 -0.839 0.000 1.075 404 F CA -1.608 56.021 58.000 -0.618 0.000 0.945 404 F CB 2.095 40.579 39.000 -0.859 0.000 1.310 404 F HN 0.797 nan 8.300 nan 0.000 0.467 405 F N 1.449 121.193 119.950 -0.343 0.000 2.693 405 F HA 0.861 5.388 4.527 -0.000 0.000 0.309 405 F C -2.323 173.476 175.800 -0.000 0.000 1.129 405 F CA -1.723 56.144 58.000 -0.221 0.000 0.948 405 F CB 1.416 40.372 39.000 -0.074 0.000 1.315 405 F HN 0.438 nan 8.300 nan 0.000 0.447 406 L N -0.012 121.419 121.223 0.346 0.000 2.724 406 L HA 0.703 5.043 4.340 -0.000 0.000 0.258 406 L C -2.225 174.797 176.870 0.254 0.000 0.967 406 L CA -1.060 53.942 54.840 0.270 0.000 0.891 406 L CB 0.986 43.117 42.059 0.120 0.000 1.456 406 L HN 0.777 nan 8.230 nan 0.000 0.416 407 Y N -0.097 120.357 120.300 0.257 0.000 2.631 407 Y HA 0.871 5.421 4.550 0.000 0.000 0.328 407 Y C 0.421 176.436 175.900 0.192 0.000 1.118 407 Y CA -0.449 57.782 58.100 0.218 0.000 1.206 407 Y CB 2.192 40.771 38.460 0.198 0.000 1.337 407 Y HN 0.845 nan 8.280 nan 0.000 0.515 408 S N 1.024 116.959 115.700 0.391 0.000 2.605 408 S HA 0.341 4.811 4.470 -0.000 0.000 0.279 408 S C -1.643 173.163 174.600 0.344 0.000 1.166 408 S CA -1.002 57.422 58.200 0.374 0.000 0.975 408 S CB 0.624 64.093 63.200 0.449 0.000 1.111 408 S HN 0.636 nan 8.310 nan 0.000 0.465 409 K N 3.515 124.012 120.400 0.162 0.000 2.130 409 K HA 0.718 5.038 4.320 -0.000 0.000 0.268 409 K C -1.175 175.235 176.600 -0.315 0.000 0.983 409 K CA -0.835 55.418 56.287 -0.057 0.000 0.893 409 K CB 1.196 33.672 32.500 -0.041 0.000 1.066 409 K HN 0.461 nan 8.250 nan 0.000 0.450 410 L N 3.763 124.591 121.223 -0.658 0.000 2.462 410 L HA 0.308 4.648 4.340 -0.000 0.000 0.255 410 L C -1.159 175.369 176.870 -0.570 0.000 1.076 410 L CA -0.055 54.274 54.840 -0.852 0.000 0.920 410 L CB 1.045 41.999 42.059 -1.843 0.000 1.214 410 L HN 0.729 nan 8.230 nan 0.000 0.472 411 T N 2.066 116.418 114.554 -0.337 0.000 2.940 411 T HA 0.542 4.892 4.350 -0.000 0.000 0.309 411 T C 0.159 174.710 174.700 -0.249 0.000 1.056 411 T CA -0.016 61.937 62.100 -0.245 0.000 1.137 411 T CB 0.933 69.710 68.868 -0.152 0.000 0.976 411 T HN 0.681 nan 8.240 nan 0.000 0.547 412 V N -0.858 118.938 119.914 -0.197 0.000 2.888 412 V HA 0.517 4.637 4.120 -0.000 0.000 0.309 412 V C -0.646 175.439 176.094 -0.016 0.000 1.114 412 V CA -1.568 60.658 62.300 -0.124 0.000 0.940 412 V CB 1.889 33.623 31.823 -0.148 0.000 1.021 412 V HN 0.825 nan 8.190 nan 0.000 0.426 413 D N 2.854 123.272 120.400 0.029 0.000 2.451 413 D HA 0.068 4.708 4.640 -0.000 0.000 0.254 413 D C 1.148 177.520 176.300 0.121 0.000 1.204 413 D CA 0.650 54.687 54.000 0.061 0.000 0.896 413 D CB 1.231 42.065 40.800 0.057 0.000 1.136 413 D HN 0.772 nan 8.370 nan 0.000 0.499 414 K N 2.556 123.029 120.400 0.121 0.000 2.056 414 K HA -0.378 3.942 4.320 -0.000 0.000 0.225 414 K C 1.930 178.650 176.600 0.201 0.000 1.053 414 K CA 2.627 59.023 56.287 0.182 0.000 0.966 414 K CB -0.413 32.166 32.500 0.130 0.000 0.735 414 K HN 0.688 nan 8.250 nan 0.000 0.455 415 S N 0.649 116.427 115.700 0.130 0.000 2.422 415 S HA -0.343 4.127 4.470 -0.000 0.000 0.248 415 S C 1.857 176.538 174.600 0.135 0.000 1.069 415 S CA 1.855 60.116 58.200 0.103 0.000 1.214 415 S CB -0.873 62.373 63.200 0.077 0.000 1.122 415 S HN 0.316 nan 8.310 nan 0.000 0.432 416 R N 0.754 121.357 120.500 0.173 0.000 2.196 416 R HA -0.168 4.172 4.340 -0.000 0.000 0.244 416 R C 1.961 178.429 176.300 0.280 0.000 1.121 416 R CA 2.239 58.474 56.100 0.225 0.000 0.930 416 R CB -1.542 28.949 30.300 0.317 0.000 0.890 416 R HN 0.827 nan 8.270 nan 0.000 0.435 417 W N 0.884 122.253 121.300 0.114 0.000 2.335 417 W HA -0.301 4.359 4.660 -0.000 0.000 0.311 417 W C 1.820 178.360 176.519 0.036 0.000 1.213 417 W CA 1.409 58.815 57.345 0.100 0.000 1.274 417 W CB -0.099 29.435 29.460 0.124 0.000 1.148 417 W HN 0.306 nan 8.180 nan 0.000 0.498 418 Q N -0.181 119.611 119.800 -0.013 0.000 2.046 418 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 418 Q C 1.986 177.896 176.000 -0.149 0.000 0.975 418 Q CA 1.530 57.217 55.803 -0.194 0.000 0.836 418 Q CB -0.727 27.965 28.738 -0.075 0.000 0.896 418 Q HN 0.077 nan 8.270 nan 0.000 0.428 419 Q N 0.194 119.966 119.800 -0.047 0.000 2.486 419 Q HA 0.062 4.402 4.340 -0.000 0.000 0.211 419 Q C 0.695 176.649 176.000 -0.076 0.000 0.949 419 Q CA 0.414 56.191 55.803 -0.044 0.000 0.998 419 Q CB -1.231 27.508 28.738 0.001 0.000 1.004 419 Q HN 0.643 nan 8.270 nan 0.000 0.531 420 G N 1.212 109.924 108.800 -0.147 0.000 2.359 420 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.278 420 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.278 420 G C 0.020 174.842 174.900 -0.129 0.000 0.872 420 G CA 0.696 45.691 45.100 -0.175 0.000 1.185 420 G HN 0.469 nan 8.290 nan 0.000 0.474 421 N N -1.984 116.626 118.700 -0.150 0.000 2.515 421 N HA 0.698 5.438 4.740 -0.000 0.000 0.279 421 N C 0.552 175.820 175.510 -0.404 0.000 1.164 421 N CA 0.150 53.041 53.050 -0.264 0.000 0.982 421 N CB 1.634 39.925 38.487 -0.327 0.000 1.170 421 N HN 1.171 nan 8.380 nan 0.000 0.474 422 V N 1.984 121.709 119.914 -0.314 0.000 2.407 422 V HA 0.661 4.781 4.120 -0.000 0.000 0.278 422 V C -0.371 175.629 176.094 -0.158 0.000 1.037 422 V CA -0.267 61.924 62.300 -0.181 0.000 0.900 422 V CB -0.042 31.763 31.823 -0.030 0.000 0.983 422 V HN 0.778 nan 8.190 nan 0.000 0.459 423 F N 2.929 122.994 119.950 0.190 0.000 2.538 423 F HA 0.770 5.297 4.527 -0.000 0.000 0.325 423 F C 0.437 176.322 175.800 0.141 0.000 1.066 423 F CA -0.796 57.326 58.000 0.202 0.000 0.946 423 F CB 2.546 41.714 39.000 0.280 0.000 1.199 423 F HN 0.462 nan 8.300 nan 0.000 0.473 424 S N 0.830 116.717 115.700 0.313 0.000 2.572 424 S HA 0.356 4.826 4.470 -0.000 0.000 0.274 424 S C -1.285 173.139 174.600 -0.293 0.000 1.150 424 S CA -0.848 57.357 58.200 0.008 0.000 0.944 424 S CB 1.497 64.720 63.200 0.039 0.000 1.071 424 S HN 0.810 nan 8.310 nan 0.000 0.479 425 c N 2.338 120.516 118.600 -0.704 0.000 2.281 425 c HA 0.820 5.390 4.570 -0.000 0.000 0.325 425 c C 0.266 173.980 174.090 -0.626 0.000 1.282 425 c CA -0.529 55.122 56.329 -1.130 0.000 1.640 425 c CB -0.514 40.850 42.510 -1.911 0.000 2.288 425 c HN 0.727 nan 8.230 nan 0.000 0.507 426 S N 2.900 118.290 115.700 -0.516 0.000 2.525 426 S HA 0.697 5.167 4.470 -0.000 0.000 0.278 426 S C 0.068 174.350 174.600 -0.530 0.000 1.234 426 S CA -0.213 57.678 58.200 -0.515 0.000 1.058 426 S CB 1.254 64.176 63.200 -0.463 0.000 0.983 426 S HN 1.590 nan 8.310 nan 0.000 0.495 427 V N 3.567 123.135 119.914 -0.576 0.000 2.409 427 V HA 0.607 4.727 4.120 -0.000 0.000 0.290 427 V C -0.400 175.454 176.094 -0.399 0.000 1.017 427 V CA -0.848 61.201 62.300 -0.418 0.000 0.841 427 V CB 1.016 32.648 31.823 -0.319 0.000 1.003 427 V HN 0.872 nan 8.190 nan 0.000 0.426 428 M N 4.886 124.310 119.600 -0.292 0.000 2.157 428 M HA 0.697 5.177 4.480 -0.000 0.000 0.354 428 M C -0.464 175.823 176.300 -0.021 0.000 1.170 428 M CA -0.329 54.899 55.300 -0.120 0.000 1.060 428 M CB 1.150 33.724 32.600 -0.044 0.000 1.615 428 M HN 0.908 nan 8.290 nan 0.000 0.460 429 H N 0.121 119.135 119.070 -0.094 0.000 2.990 429 H HA 0.208 4.764 4.556 -0.000 0.000 0.336 429 H C -0.003 175.292 175.328 -0.055 0.000 1.306 429 H CA -0.572 55.403 56.048 -0.122 0.000 1.118 429 H CB 1.331 30.972 29.762 -0.202 0.000 1.856 429 H HN 0.741 nan 8.280 nan 0.000 0.538 430 E N 1.235 120.955 120.200 -0.800 0.000 2.085 430 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 430 E C 1.119 177.520 176.600 -0.332 0.000 0.994 430 E CA 1.531 57.577 56.400 -0.589 0.000 0.801 430 E CB -0.095 29.286 29.700 -0.532 0.000 0.743 430 E HN 0.557 nan 8.360 nan 0.000 0.453 431 A N 0.400 122.964 122.820 -0.427 0.000 2.238 431 A HA 0.296 4.616 4.320 -0.000 0.000 0.210 431 A C 0.951 178.546 177.584 0.020 0.000 1.179 431 A CA 0.440 52.416 52.037 -0.103 0.000 0.827 431 A CB -0.341 18.636 19.000 -0.039 0.000 0.856 431 A HN 0.248 nan 8.150 nan 0.000 0.488 432 L N 0.440 121.696 121.223 0.055 0.000 2.477 432 L HA 0.221 4.561 4.340 -0.000 0.000 0.272 432 L C 1.604 178.535 176.870 0.103 0.000 1.157 432 L CA 0.609 55.513 54.840 0.106 0.000 0.889 432 L CB -1.377 nan 42.059 nan 0.000 1.158 432 L HN 0.662 nan 8.230 nan 0.000 0.473 433 H N 3.008 122.094 119.070 0.026 0.000 2.277 433 H HA -0.279 4.277 4.556 -0.000 0.000 0.281 433 H C 1.097 176.356 175.328 -0.115 0.000 1.125 433 H CA 3.168 59.201 56.048 -0.025 0.000 1.165 433 H CB 0.273 30.023 29.762 -0.020 0.000 1.364 433 H HN 0.890 nan 8.280 nan 0.000 0.489 434 N N -0.130 118.575 118.700 0.008 0.000 2.376 434 N HA 0.100 4.840 4.740 -0.000 0.000 0.249 434 N C -0.894 174.564 175.510 -0.087 0.000 1.140 434 N CA 0.207 53.168 53.050 -0.149 0.000 0.870 434 N CB -0.063 38.442 38.487 0.030 0.000 1.124 434 N HN 0.477 nan 8.380 nan 0.000 0.505 435 H N -1.207 117.893 119.070 0.051 0.000 2.770 435 H HA -0.270 4.286 4.556 -0.000 0.000 0.309 435 H C -1.066 174.369 175.328 0.179 0.000 1.206 435 H CA 0.583 56.669 56.048 0.064 0.000 1.147 435 H CB -1.447 28.343 29.762 0.046 0.000 1.422 435 H HN 0.412 nan 8.280 nan 0.000 0.420 436 Y N -0.899 119.453 120.300 0.087 0.000 2.765 436 Y HA 0.461 5.011 4.550 -0.000 0.000 0.350 436 Y C -1.192 174.721 175.900 0.022 0.000 1.196 436 Y CA -0.070 58.056 58.100 0.043 0.000 1.119 436 Y CB 1.729 40.209 38.460 0.035 0.000 1.368 436 Y HN 0.208 nan 8.280 nan 0.000 0.463 437 T N 3.267 117.920 114.554 0.166 0.000 2.907 437 T HA 0.441 4.791 4.350 -0.000 0.000 0.344 437 T C -2.369 172.303 174.700 -0.048 0.000 1.675 437 T CA -0.506 61.689 62.100 0.158 0.000 1.076 437 T CB 1.573 70.463 68.868 0.035 0.000 1.483 437 T HN 0.848 nan 8.240 nan 0.000 0.487 438 Q N 1.953 121.795 119.800 0.070 0.000 2.379 438 Q HA 0.713 5.053 4.340 -0.000 0.000 0.278 438 Q C -1.693 174.296 176.000 -0.019 0.000 1.068 438 Q CA -0.839 54.962 55.803 -0.003 0.000 0.816 438 Q CB 2.170 31.021 28.738 0.187 0.000 1.387 438 Q HN 0.637 nan 8.270 nan 0.000 0.413 439 K N 0.605 120.958 120.400 -0.078 0.000 2.433 439 K HA 0.861 5.181 4.320 -0.000 0.000 0.252 439 K C -1.616 174.964 176.600 -0.033 0.000 1.015 439 K CA -0.099 56.161 56.287 -0.044 0.000 0.860 439 K CB 2.276 34.739 32.500 -0.063 0.000 1.359 439 K HN 0.698 nan 8.250 nan 0.000 0.452 440 S N -0.060 115.655 115.700 0.025 0.000 2.569 440 S HA 0.839 5.309 4.470 -0.000 0.000 0.280 440 S C -1.356 173.322 174.600 0.132 0.000 1.111 440 S CA -0.547 57.699 58.200 0.077 0.000 0.887 440 S CB 1.072 64.323 63.200 0.084 0.000 1.095 440 S HN 0.689 nan 8.310 nan 0.000 0.476 441 L N 0.868 122.221 121.223 0.216 0.000 2.385 441 L HA 1.026 5.366 4.340 -0.000 0.000 0.273 441 L C 0.084 177.164 176.870 0.350 0.000 0.990 441 L CA -0.287 54.727 54.840 0.291 0.000 0.821 441 L CB 0.505 42.754 42.059 0.318 0.000 1.279 441 L HN 1.609 nan 8.230 nan 0.000 0.412 442 S N 2.918 118.836 115.700 0.363 0.000 2.562 442 S HA 0.720 5.190 4.470 -0.000 0.000 0.274 442 S C -0.744 173.917 174.600 0.102 0.000 1.160 442 S CA 0.105 58.463 58.200 0.264 0.000 0.933 442 S CB 0.958 64.206 63.200 0.079 0.000 1.100 442 S HN 2.552 nan 8.310 nan 0.000 0.468 443 L N 0.000 121.064 121.223 -0.265 0.000 2.949 443 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 443 L CA 0.000 54.507 54.840 -0.556 0.000 0.813 443 L CB 0.000 41.874 42.059 -0.308 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502