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 1s0x_1_A DATA FIRST_RESID 261 DATA SEQUENCE HHLEVLFQGP AELEHLAQNI SKSHLETCQY LREELQQITW QTFLQEEIEN DATA SEQUENCE YQNKQREVMW QLCAIKITEA IQYVVEFAKR IDGFMELCQN DQIVLLKAGS DATA SEQUENCE LEVVFIRMCR AFDSQNNTVY FDGKYASPDV FKSLGCEDFI SFVFEFGKSL DATA SEQUENCE CSMHLTEDEI ALFSAFVLMS ADRSWLQEKV KIEKLQQKIQ LALQHVLQKN DATA SEQUENCE HREDGILTKL ICKVSTLRAL CGRHTEKLMA FKAIYPDIVR LHFPPLYKEL DATA SEQUENCE F 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 261 H HA 0.000 nan 4.556 nan 0.000 0.296 261 H C 0.000 175.293 175.328 -0.058 0.000 0.993 261 H CA 0.000 56.037 56.048 -0.019 0.000 1.023 261 H CB 0.000 29.711 29.762 -0.085 0.000 1.292 262 H N 2.238 121.344 119.070 0.059 0.000 2.357 262 H HA -0.081 4.473 4.556 -0.004 0.000 0.296 262 H C 2.535 177.847 175.328 -0.027 0.000 1.108 262 H CA 2.205 58.250 56.048 -0.005 0.000 1.273 262 H CB -0.093 29.740 29.762 0.118 0.000 1.367 262 H HN 0.171 nan 8.280 nan 0.000 0.498 263 L N 0.073 121.388 121.223 0.153 0.000 2.093 263 L HA -0.163 4.175 4.340 -0.004 0.000 0.208 263 L C 2.546 179.548 176.870 0.220 0.000 1.085 263 L CA 1.281 56.238 54.840 0.195 0.000 0.755 263 L CB -0.300 41.897 42.059 0.230 0.000 0.904 263 L HN 0.399 nan 8.230 nan 0.000 0.435 264 E N -0.255 119.991 120.200 0.078 0.000 2.110 264 E HA -0.200 4.148 4.350 -0.004 0.000 0.193 264 E C 2.174 178.764 176.600 -0.017 0.000 0.988 264 E CA 1.195 57.620 56.400 0.041 0.000 0.804 264 E CB 0.203 29.877 29.700 -0.043 0.000 0.745 264 E HN 0.278 nan 8.360 nan 0.000 0.458 265 V N 1.109 120.931 119.914 -0.153 0.000 2.453 265 V HA -0.214 3.904 4.120 -0.004 0.000 0.247 265 V C 2.260 178.295 176.094 -0.099 0.000 1.048 265 V CA 1.118 63.319 62.300 -0.165 0.000 1.049 265 V CB -0.267 31.395 31.823 -0.269 0.000 0.672 265 V HN 0.344 nan 8.190 nan 0.000 0.457 266 L N -1.648 119.513 121.223 -0.104 0.000 2.362 266 L HA -0.058 4.279 4.340 -0.004 0.000 0.219 266 L C 1.960 178.594 176.870 -0.393 0.000 1.134 266 L CA 1.438 56.134 54.840 -0.241 0.000 0.807 266 L CB -0.307 41.560 42.059 -0.320 0.000 0.927 266 L HN 0.319 nan 8.230 nan 0.000 0.447 267 F N -1.438 118.487 119.950 -0.041 0.000 2.717 267 F HA 0.038 4.562 4.527 -0.005 0.000 0.297 267 F C 2.428 178.203 175.800 -0.041 0.000 1.113 267 F CA -0.039 57.942 58.000 -0.032 0.000 1.319 267 F CB 0.030 39.016 39.000 -0.023 0.000 1.097 267 F HN -0.054 nan 8.300 nan 0.000 0.595 268 Q N 0.881 120.734 119.800 0.089 0.000 2.182 268 Q HA -0.233 4.104 4.340 -0.004 0.000 0.213 268 Q C 2.298 178.307 176.000 0.015 0.000 1.000 268 Q CA 2.050 57.871 55.803 0.029 0.000 0.889 268 Q CB -0.560 28.168 28.738 -0.017 0.000 0.932 268 Q HN 0.513 nan 8.270 nan 0.000 0.415 269 G N 0.589 109.388 108.800 -0.002 0.000 2.808 269 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.211 269 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.211 269 G C -1.129 173.758 174.900 -0.022 0.000 1.364 269 G CA 0.978 46.067 45.100 -0.018 0.000 0.824 269 G HN 0.378 nan 8.290 nan 0.000 0.630 270 P HA -0.106 nan 4.420 nan 0.000 0.217 270 P C 2.108 179.387 177.300 -0.034 0.000 1.148 270 P CA 2.076 65.129 63.100 -0.078 0.000 0.834 270 P CB -0.217 31.479 31.700 -0.007 0.000 0.783 271 A N -0.144 122.708 122.820 0.054 0.000 1.908 271 A HA -0.272 4.046 4.320 -0.004 0.000 0.218 271 A C 2.356 179.972 177.584 0.054 0.000 1.181 271 A CA 2.164 54.240 52.037 0.065 0.000 0.627 271 A CB -1.356 17.688 19.000 0.074 0.000 0.818 271 A HN 0.153 nan 8.150 nan 0.000 0.445 272 E N 0.108 120.324 120.200 0.026 0.000 2.110 272 E HA -0.129 4.218 4.350 -0.004 0.000 0.193 272 E C 1.863 178.498 176.600 0.058 0.000 0.988 272 E CA 1.239 57.663 56.400 0.039 0.000 0.804 272 E CB -0.326 29.379 29.700 0.009 0.000 0.745 272 E HN 0.631 nan 8.360 nan 0.000 0.458 273 L N 0.078 121.288 121.223 -0.021 0.000 2.056 273 L HA -0.115 4.223 4.340 -0.004 0.000 0.207 273 L C 2.509 179.393 176.870 0.023 0.000 1.078 273 L CA 1.403 56.211 54.840 -0.052 0.000 0.749 273 L CB -0.501 41.395 42.059 -0.271 0.000 0.901 273 L HN 0.161 nan 8.230 nan 0.000 0.433 274 E N -0.036 120.177 120.200 0.021 0.000 2.072 274 E HA -0.261 4.087 4.350 -0.004 0.000 0.191 274 E C 2.070 178.750 176.600 0.134 0.000 0.985 274 E CA 1.415 57.901 56.400 0.143 0.000 0.801 274 E CB -0.125 29.668 29.700 0.155 0.000 0.750 274 E HN 0.445 nan 8.360 nan 0.000 0.452 275 H N -0.693 118.402 119.070 0.041 0.000 2.321 275 H HA -0.102 4.451 4.556 -0.006 0.000 0.300 275 H C 1.904 177.260 175.328 0.047 0.000 1.087 275 H CA 1.873 57.944 56.048 0.038 0.000 1.319 275 H CB -0.285 29.492 29.762 0.024 0.000 1.379 275 H HN 0.263 nan 8.280 nan 0.000 0.501 276 L N 0.093 121.381 121.223 0.108 0.000 2.141 276 L HA 0.056 4.393 4.340 -0.004 0.000 0.209 276 L C 2.363 179.254 176.870 0.036 0.000 1.094 276 L CA 1.708 56.581 54.840 0.055 0.000 0.763 276 L CB -0.915 41.205 42.059 0.102 0.000 0.908 276 L HN 0.388 nan 8.230 nan 0.000 0.437 277 A N -1.181 121.682 122.820 0.072 0.000 1.930 277 A HA -0.200 4.117 4.320 -0.004 0.000 0.217 277 A C 2.196 179.808 177.584 0.046 0.000 1.175 277 A CA 1.580 53.668 52.037 0.086 0.000 0.627 277 A CB -0.445 18.638 19.000 0.139 0.000 0.815 277 A HN 0.630 nan 8.150 nan 0.000 0.443 278 Q N -0.860 118.944 119.800 0.005 0.000 2.123 278 Q HA -0.162 4.175 4.340 -0.004 0.000 0.199 278 Q C 2.035 178.006 176.000 -0.048 0.000 0.966 278 Q CA 1.364 57.155 55.803 -0.020 0.000 0.845 278 Q CB -0.222 28.495 28.738 -0.036 0.000 0.907 278 Q HN 0.784 nan 8.270 nan 0.000 0.439 279 N N 0.906 119.535 118.700 -0.119 0.000 2.084 279 N HA -0.144 4.594 4.740 -0.004 0.000 0.190 279 N C 1.563 177.072 175.510 -0.001 0.000 1.030 279 N CA 1.248 54.236 53.050 -0.103 0.000 0.849 279 N CB -0.033 38.362 38.487 -0.153 0.000 1.012 279 N HN 0.150 nan 8.380 nan 0.000 0.423 280 I N -0.377 120.214 120.570 0.035 0.000 2.286 280 I HA -0.186 3.981 4.170 -0.004 0.000 0.245 280 I C 2.047 178.290 176.117 0.210 0.000 1.104 280 I CA 0.658 62.027 61.300 0.116 0.000 1.397 280 I CB -0.396 37.677 38.000 0.122 0.000 1.072 280 I HN 0.176 nan 8.210 nan 0.000 0.417 281 S N 0.699 116.479 115.700 0.134 0.000 2.365 281 S HA -0.277 4.190 4.470 -0.004 0.000 0.225 281 S C 2.021 176.725 174.600 0.174 0.000 1.039 281 S CA 1.716 59.994 58.200 0.131 0.000 1.033 281 S CB -0.272 62.971 63.200 0.073 0.000 0.887 281 S HN 0.357 nan 8.310 nan 0.000 0.447 282 K N 0.891 121.364 120.400 0.122 0.000 2.057 282 K HA -0.030 4.288 4.320 -0.004 0.000 0.206 282 K C 2.260 178.948 176.600 0.146 0.000 1.050 282 K CA 1.383 57.733 56.287 0.105 0.000 0.935 282 K CB -0.178 32.353 32.500 0.052 0.000 0.715 282 K HN 0.210 nan 8.250 nan 0.000 0.439 283 S N -0.198 115.612 115.700 0.184 0.000 2.368 283 S HA -0.199 4.268 4.470 -0.004 0.000 0.225 283 S C 1.713 176.551 174.600 0.396 0.000 1.030 283 S CA 1.619 59.963 58.200 0.240 0.000 0.999 283 S CB -0.507 62.792 63.200 0.165 0.000 0.844 283 S HN 0.531 nan 8.310 nan 0.000 0.459 284 H N 1.242 120.516 119.070 0.340 0.000 2.321 284 H HA -0.018 4.535 4.556 -0.005 0.000 0.300 284 H C 2.069 177.408 175.328 0.019 0.000 1.087 284 H CA 1.622 57.721 56.048 0.085 0.000 1.319 284 H CB -0.502 29.259 29.762 -0.002 0.000 1.379 284 H HN 0.242 nan 8.280 nan 0.000 0.501 285 L N 0.982 122.264 121.223 0.098 0.000 2.042 285 L HA -0.160 4.178 4.340 -0.004 0.000 0.210 285 L C 1.663 178.507 176.870 -0.045 0.000 1.076 285 L CA 2.086 56.928 54.840 0.002 0.000 0.749 285 L CB -0.465 41.641 42.059 0.078 0.000 0.893 285 L HN 0.464 nan 8.230 nan 0.000 0.432 286 E N -1.634 118.577 120.200 0.017 0.000 2.481 286 E HA -0.032 4.316 4.350 -0.004 0.000 0.195 286 E C 1.049 177.667 176.600 0.030 0.000 1.047 286 E CA 0.904 57.317 56.400 0.022 0.000 0.867 286 E CB -0.022 29.707 29.700 0.048 0.000 0.858 286 E HN 0.692 nan 8.360 nan 0.000 0.513 287 T N -2.682 111.879 114.554 0.012 0.000 3.091 287 T HA 0.200 4.547 4.350 -0.004 0.000 0.277 287 T C 0.558 175.231 174.700 -0.044 0.000 0.996 287 T CA -0.478 61.667 62.100 0.075 0.000 0.897 287 T CB -0.351 68.614 68.868 0.163 0.000 1.109 287 T HN -0.052 nan 8.240 nan 0.000 0.534 288 C N 2.432 121.579 119.300 -0.255 0.000 2.536 288 C HA 0.359 4.817 4.460 -0.004 0.000 0.396 288 C C 2.145 176.799 174.990 -0.560 0.000 1.279 288 C CA -0.364 58.416 59.018 -0.396 0.000 2.148 288 C CB 0.864 28.353 27.740 -0.419 0.000 2.584 288 C HN 0.700 nan 8.230 nan 0.000 0.579 289 Q N 1.194 120.425 119.800 -0.948 0.000 2.124 289 Q HA -0.094 4.243 4.340 -0.004 0.000 0.202 289 Q C -0.608 174.831 176.000 -0.936 0.000 0.977 289 Q CA 1.761 56.763 55.803 -1.336 0.000 0.850 289 Q CB 0.152 27.935 28.738 -1.592 0.000 0.901 289 Q HN 0.835 nan 8.270 nan 0.000 0.429 290 Y N -0.827 119.321 120.300 -0.253 0.000 2.545 290 Y HA 0.417 4.965 4.550 -0.003 0.000 0.348 290 Y C -0.675 175.147 175.900 -0.129 0.000 1.002 290 Y CA -1.355 56.656 58.100 -0.149 0.000 1.039 290 Y CB 1.323 39.717 38.460 -0.111 0.000 1.271 290 Y HN -0.137 nan 8.280 nan 0.000 0.467 291 L N 2.126 123.391 121.223 0.071 0.000 2.397 291 L HA 0.335 4.673 4.340 -0.004 0.000 0.271 291 L C 1.525 178.409 176.870 0.024 0.000 1.148 291 L CA -0.433 54.422 54.840 0.024 0.000 0.825 291 L CB 0.832 42.902 42.059 0.017 0.000 1.117 291 L HN 0.690 nan 8.230 nan 0.000 0.456 292 R N 1.847 122.363 120.500 0.026 0.000 2.094 292 R HA -0.206 4.131 4.340 -0.004 0.000 0.239 292 R C 1.749 178.054 176.300 0.009 0.000 1.137 292 R CA 1.965 58.083 56.100 0.029 0.000 0.943 292 R CB -0.092 30.238 30.300 0.050 0.000 0.850 292 R HN 0.665 nan 8.270 nan 0.000 0.433 293 E N 0.233 120.440 120.200 0.011 0.000 2.077 293 E HA -0.167 4.181 4.350 -0.004 0.000 0.193 293 E C 1.926 178.518 176.600 -0.013 0.000 0.989 293 E CA 1.778 58.180 56.400 0.004 0.000 0.800 293 E CB -0.151 29.555 29.700 0.010 0.000 0.746 293 E HN 0.505 nan 8.360 nan 0.000 0.452 294 E N 0.318 120.507 120.200 -0.019 0.000 2.049 294 E HA -0.205 4.142 4.350 -0.004 0.000 0.198 294 E C 2.070 178.600 176.600 -0.117 0.000 1.007 294 E CA 1.248 57.619 56.400 -0.048 0.000 0.809 294 E CB -0.259 29.421 29.700 -0.034 0.000 0.749 294 E HN 0.186 nan 8.360 nan 0.000 0.450 295 L N 0.680 121.815 121.223 -0.147 0.000 2.083 295 L HA -0.246 4.091 4.340 -0.004 0.000 0.209 295 L C 2.518 179.326 176.870 -0.103 0.000 1.083 295 L CA 1.313 56.019 54.840 -0.224 0.000 0.752 295 L CB -0.338 41.610 42.059 -0.186 0.000 0.899 295 L HN 0.148 nan 8.230 nan 0.000 0.433 296 Q N -0.601 119.164 119.800 -0.059 0.000 2.224 296 Q HA -0.214 4.124 4.340 -0.004 0.000 0.203 296 Q C 2.119 178.090 176.000 -0.048 0.000 0.970 296 Q CA 1.098 56.872 55.803 -0.049 0.000 0.865 296 Q CB -0.030 28.700 28.738 -0.013 0.000 0.922 296 Q HN 0.558 nan 8.270 nan 0.000 0.445 297 Q N 0.205 119.988 119.800 -0.028 0.000 2.432 297 Q HA 0.009 4.347 4.340 -0.004 0.000 0.205 297 Q C 1.314 177.362 176.000 0.080 0.000 0.945 297 Q CA 0.543 56.370 55.803 0.039 0.000 0.924 297 Q CB 0.334 29.099 28.738 0.044 0.000 1.016 297 Q HN 0.507 nan 8.270 nan 0.000 0.503 298 I N -3.316 117.192 120.570 -0.104 0.000 3.762 298 I HA 0.233 4.400 4.170 -0.004 0.000 0.333 298 I C 1.106 176.912 176.117 -0.519 0.000 1.566 298 I CA -0.168 60.920 61.300 -0.353 0.000 1.129 298 I CB 0.192 37.995 38.000 -0.328 0.000 1.218 298 I HN -0.118 nan 8.210 nan 0.000 0.456 299 T N -1.578 112.659 114.554 -0.528 0.000 2.929 299 T HA -0.151 4.196 4.350 -0.004 0.000 0.271 299 T C 1.526 175.900 174.700 -0.544 0.000 1.085 299 T CA 1.107 62.608 62.100 -0.998 0.000 1.125 299 T CB -0.545 67.898 68.868 -0.708 0.000 0.874 299 T HN 0.791 nan 8.240 nan 0.000 0.494 300 W N 1.560 122.709 121.300 -0.252 0.000 2.595 300 W HA 0.171 4.828 4.660 -0.004 0.000 0.257 300 W C 0.243 176.715 176.519 -0.078 0.000 1.267 300 W CA -0.285 56.976 57.345 -0.139 0.000 1.300 300 W CB -0.670 28.732 29.460 -0.096 0.000 1.120 300 W HN 0.275 nan 8.180 nan 0.000 0.618 301 Q N 2.959 122.268 119.800 -0.817 0.000 3.004 301 Q HA 0.079 4.417 4.340 -0.004 0.000 0.256 301 Q C 0.546 176.388 176.000 -0.264 0.000 1.387 301 Q CA 0.324 55.724 55.803 -0.672 0.000 0.962 301 Q CB -0.091 28.147 28.738 -0.835 0.000 1.676 301 Q HN 0.053 nan 8.270 nan 0.000 0.568 302 T N -2.484 112.000 114.554 -0.116 0.000 2.918 302 T HA 0.412 4.760 4.350 -0.004 0.000 0.283 302 T C 0.109 174.762 174.700 -0.078 0.000 1.001 302 T CA -0.754 61.326 62.100 -0.033 0.000 1.041 302 T CB 0.730 69.642 68.868 0.073 0.000 1.028 302 T HN 0.150 nan 8.240 nan 0.000 0.511 303 F N 0.697 120.698 119.950 0.085 0.000 2.553 303 F HA 0.288 4.813 4.527 -0.005 0.000 0.356 303 F C 0.896 176.736 175.800 0.067 0.000 1.142 303 F CA -0.574 57.476 58.000 0.083 0.000 1.322 303 F CB 0.186 39.266 39.000 0.133 0.000 1.126 303 F HN 0.328 nan 8.300 nan 0.000 0.599 304 L N 1.970 123.336 121.223 0.239 0.000 2.456 304 L HA 0.114 4.452 4.340 -0.004 0.000 0.257 304 L C 1.383 178.335 176.870 0.137 0.000 1.162 304 L CA -0.637 54.291 54.840 0.147 0.000 0.808 304 L CB 0.545 42.667 42.059 0.105 0.000 1.136 304 L HN 0.565 nan 8.230 nan 0.000 0.466 305 Q N 0.792 120.647 119.800 0.092 0.000 2.152 305 Q HA -0.220 4.117 4.340 -0.004 0.000 0.206 305 Q C 1.704 177.734 176.000 0.049 0.000 0.985 305 Q CA 1.946 57.790 55.803 0.068 0.000 0.863 305 Q CB 0.014 28.780 28.738 0.048 0.000 0.904 305 Q HN 0.622 nan 8.270 nan 0.000 0.422 306 E N -0.336 119.890 120.200 0.042 0.000 2.072 306 E HA -0.186 4.162 4.350 -0.004 0.000 0.191 306 E C 1.948 178.541 176.600 -0.011 0.000 0.985 306 E CA 1.252 57.660 56.400 0.013 0.000 0.801 306 E CB -0.086 29.621 29.700 0.012 0.000 0.750 306 E HN 0.512 nan 8.360 nan 0.000 0.452 307 E N 0.628 120.840 120.200 0.020 0.000 2.106 307 E HA -0.155 4.193 4.350 -0.004 0.000 0.192 307 E C 2.146 178.703 176.600 -0.070 0.000 0.984 307 E CA 0.703 57.080 56.400 -0.039 0.000 0.806 307 E CB -0.066 29.729 29.700 0.160 0.000 0.750 307 E HN 0.284 nan 8.360 nan 0.000 0.458 308 I N 1.264 121.861 120.570 0.045 0.000 2.179 308 I HA -0.277 3.890 4.170 -0.004 0.000 0.242 308 I C 2.235 178.360 176.117 0.013 0.000 1.088 308 I CA 1.330 62.661 61.300 0.052 0.000 1.357 308 I CB -0.244 37.796 38.000 0.067 0.000 1.051 308 I HN 0.085 nan 8.210 nan 0.000 0.409 309 E N 0.687 120.885 120.200 -0.004 0.000 2.058 309 E HA -0.297 4.050 4.350 -0.004 0.000 0.194 309 E C 1.865 178.439 176.600 -0.043 0.000 0.997 309 E CA 1.840 58.231 56.400 -0.015 0.000 0.801 309 E CB -0.255 29.439 29.700 -0.011 0.000 0.746 309 E HN 0.389 nan 8.360 nan 0.000 0.450 310 N N -0.052 118.587 118.700 -0.102 0.000 2.061 310 N HA -0.225 4.512 4.740 -0.004 0.000 0.193 310 N C 1.515 176.924 175.510 -0.168 0.000 1.030 310 N CA 1.550 54.500 53.050 -0.167 0.000 0.856 310 N CB -0.249 38.074 38.487 -0.274 0.000 1.023 310 N HN 0.250 nan 8.380 nan 0.000 0.424 311 Y N 0.237 120.454 120.300 -0.138 0.000 2.224 311 Y HA -0.102 4.445 4.550 -0.004 0.000 0.289 311 Y C 2.437 178.270 175.900 -0.112 0.000 1.146 311 Y CA 1.091 59.094 58.100 -0.162 0.000 1.182 311 Y CB -0.061 38.232 38.460 -0.279 0.000 0.983 311 Y HN 0.246 nan 8.280 nan 0.000 0.524 312 Q N -0.326 119.507 119.800 0.055 0.000 2.297 312 Q HA -0.143 4.195 4.340 -0.004 0.000 0.204 312 Q C 1.495 177.512 176.000 0.028 0.000 0.962 312 Q CA 0.850 56.671 55.803 0.031 0.000 0.879 312 Q CB -0.041 28.707 28.738 0.017 0.000 0.947 312 Q HN 0.448 nan 8.270 nan 0.000 0.462 313 N N 0.680 119.386 118.700 0.010 0.000 2.409 313 N HA -0.018 4.719 4.740 -0.004 0.000 0.179 313 N C -0.208 175.314 175.510 0.020 0.000 1.032 313 N CA 0.612 53.667 53.050 0.008 0.000 0.898 313 N CB 0.220 38.699 38.487 -0.013 0.000 0.971 313 N HN 0.151 nan 8.380 nan 0.000 0.441 314 K N 1.316 121.733 120.400 0.027 0.000 2.355 314 K HA 0.059 4.376 4.320 -0.004 0.000 0.270 314 K C 0.519 177.159 176.600 0.067 0.000 1.003 314 K CA -0.141 56.172 56.287 0.043 0.000 0.957 314 K CB 0.551 33.089 32.500 0.062 0.000 0.939 314 K HN 0.053 nan 8.250 nan 0.000 0.482 315 Q N 1.981 121.822 119.800 0.069 0.000 2.394 315 Q HA -0.004 4.333 4.340 -0.004 0.000 0.248 315 Q C 1.104 177.178 176.000 0.123 0.000 0.992 315 Q CA 0.315 56.171 55.803 0.089 0.000 0.888 315 Q CB 0.840 29.622 28.738 0.073 0.000 1.257 315 Q HN 0.555 nan 8.270 nan 0.000 0.462 316 R N 1.649 122.244 120.500 0.160 0.000 2.112 316 R HA -0.221 4.117 4.340 -0.004 0.000 0.242 316 R C 1.806 178.271 176.300 0.275 0.000 1.137 316 R CA 2.225 58.477 56.100 0.253 0.000 0.944 316 R CB 0.067 30.547 30.300 0.299 0.000 0.857 316 R HN 0.720 nan 8.270 nan 0.000 0.435 317 E N 0.070 120.301 120.200 0.053 0.000 2.204 317 E HA -0.116 4.231 4.350 -0.004 0.000 0.194 317 E C 1.913 178.633 176.600 0.200 0.000 0.989 317 E CA 1.305 57.751 56.400 0.077 0.000 0.824 317 E CB -0.347 29.118 29.700 -0.391 0.000 0.756 317 E HN 0.301 nan 8.360 nan 0.000 0.477 318 V N 1.275 121.264 119.914 0.125 0.000 2.307 318 V HA -0.233 3.885 4.120 -0.004 0.000 0.245 318 V C 2.577 178.740 176.094 0.115 0.000 1.045 318 V CA 1.978 64.339 62.300 0.101 0.000 1.024 318 V CB -0.558 31.303 31.823 0.063 0.000 0.651 318 V HN 0.200 nan 8.190 nan 0.000 0.449 319 M N -0.975 118.705 119.600 0.133 0.000 2.132 319 M HA -0.127 4.350 4.480 -0.004 0.000 0.263 319 M C 1.751 178.078 176.300 0.045 0.000 1.065 319 M CA 1.730 57.087 55.300 0.094 0.000 1.122 319 M CB -0.701 31.946 32.600 0.078 0.000 1.365 319 M HN 0.414 nan 8.290 nan 0.000 0.411 320 W N 0.369 121.614 121.300 -0.091 0.000 2.338 320 W HA -0.211 4.446 4.660 -0.005 0.000 0.304 320 W C 2.695 179.017 176.519 -0.329 0.000 1.212 320 W CA 1.996 59.194 57.345 -0.243 0.000 1.264 320 W CB -0.600 28.500 29.460 -0.600 0.000 1.142 320 W HN 0.323 nan 8.180 nan 0.000 0.512 321 Q N 0.158 119.976 119.800 0.030 0.000 2.084 321 Q HA -0.224 4.114 4.340 -0.004 0.000 0.202 321 Q C 2.188 178.038 176.000 -0.250 0.000 0.978 321 Q CA 1.668 57.328 55.803 -0.238 0.000 0.844 321 Q CB -0.581 28.189 28.738 0.053 0.000 0.898 321 Q HN 0.339 nan 8.270 nan 0.000 0.426 322 L N 0.506 121.678 121.223 -0.084 0.000 1.994 322 L HA -0.187 4.150 4.340 -0.004 0.000 0.208 322 L C 2.443 179.294 176.870 -0.033 0.000 1.071 322 L CA 1.881 56.700 54.840 -0.034 0.000 0.745 322 L CB -1.043 41.052 42.059 0.060 0.000 0.892 322 L HN 0.289 nan 8.230 nan 0.000 0.431 323 C N -0.234 119.054 119.300 -0.021 0.000 2.413 323 C HA -0.139 4.318 4.460 -0.004 0.000 0.277 323 C C 3.005 177.907 174.990 -0.147 0.000 1.265 323 C CA 0.673 59.691 59.018 -0.001 0.000 1.752 323 C CB -1.768 25.900 27.740 -0.119 0.000 1.998 323 C HN 0.731 nan 8.230 nan 0.000 0.489 324 A N 0.353 122.942 122.820 -0.385 0.000 1.898 324 A HA -0.098 4.220 4.320 -0.004 0.000 0.216 324 A C 2.012 179.376 177.584 -0.367 0.000 1.181 324 A CA 1.501 53.157 52.037 -0.636 0.000 0.620 324 A CB -0.559 17.599 19.000 -1.402 0.000 0.819 324 A HN 0.592 nan 8.150 nan 0.000 0.442 325 I N -0.378 120.024 120.570 -0.281 0.000 2.163 325 I HA -0.274 3.894 4.170 -0.004 0.000 0.243 325 I C 2.366 178.448 176.117 -0.058 0.000 1.085 325 I CA 1.370 62.590 61.300 -0.134 0.000 1.347 325 I CB -0.206 37.733 38.000 -0.101 0.000 1.044 325 I HN 0.166 nan 8.210 nan 0.000 0.408 326 K N 0.603 120.978 120.400 -0.041 0.000 2.057 326 K HA -0.086 4.231 4.320 -0.004 0.000 0.207 326 K C 2.085 178.705 176.600 0.034 0.000 1.049 326 K CA 1.484 57.772 56.287 0.001 0.000 0.931 326 K CB -0.565 31.956 32.500 0.034 0.000 0.714 326 K HN 0.364 nan 8.250 nan 0.000 0.440 327 I N 1.220 121.809 120.570 0.032 0.000 2.315 327 I HA -0.243 3.924 4.170 -0.004 0.000 0.248 327 I C 1.759 177.935 176.117 0.099 0.000 1.117 327 I CA 1.168 62.494 61.300 0.044 0.000 1.404 327 I CB -0.144 37.881 38.000 0.042 0.000 1.071 327 I HN 0.171 nan 8.210 nan 0.000 0.419 328 T N 0.195 114.821 114.554 0.119 0.000 2.788 328 T HA -0.175 4.173 4.350 -0.004 0.000 0.268 328 T C 1.600 176.347 174.700 0.077 0.000 1.044 328 T CA 1.274 63.459 62.100 0.140 0.000 1.139 328 T CB -0.223 68.721 68.868 0.127 0.000 0.867 328 T HN 0.447 nan 8.240 nan 0.000 0.454 329 E N 1.439 121.676 120.200 0.061 0.000 2.058 329 E HA -0.122 4.225 4.350 -0.004 0.000 0.194 329 E C 2.599 179.296 176.600 0.161 0.000 0.997 329 E CA 1.159 57.607 56.400 0.080 0.000 0.801 329 E CB -0.286 29.467 29.700 0.088 0.000 0.746 329 E HN 0.490 nan 8.360 nan 0.000 0.450 330 A N 1.285 124.187 122.820 0.136 0.000 1.933 330 A HA -0.175 4.143 4.320 -0.004 0.000 0.218 330 A C 2.216 179.869 177.584 0.115 0.000 1.175 330 A CA 1.123 53.244 52.037 0.140 0.000 0.628 330 A CB -0.642 18.386 19.000 0.046 0.000 0.814 330 A HN 0.156 nan 8.150 nan 0.000 0.444 331 I N -0.734 119.877 120.570 0.068 0.000 2.286 331 I HA -0.327 3.840 4.170 -0.004 0.000 0.248 331 I C 2.758 178.886 176.117 0.019 0.000 1.115 331 I CA 1.538 62.864 61.300 0.043 0.000 1.392 331 I CB -0.409 37.629 38.000 0.063 0.000 1.065 331 I HN 0.454 nan 8.210 nan 0.000 0.418 332 Q N -0.220 119.574 119.800 -0.011 0.000 2.135 332 Q HA -0.235 4.103 4.340 -0.004 0.000 0.204 332 Q C 2.121 178.020 176.000 -0.169 0.000 0.981 332 Q CA 1.920 57.652 55.803 -0.118 0.000 0.856 332 Q CB -0.156 28.458 28.738 -0.206 0.000 0.902 332 Q HN 0.540 nan 8.270 nan 0.000 0.425 333 Y N -1.080 119.194 120.300 -0.043 0.000 2.242 333 Y HA -0.180 4.368 4.550 -0.003 0.000 0.291 333 Y C 2.185 178.070 175.900 -0.025 0.000 1.137 333 Y CA 0.685 58.754 58.100 -0.052 0.000 1.181 333 Y CB 0.077 38.482 38.460 -0.092 0.000 0.989 333 Y HN -0.063 nan 8.280 nan 0.000 0.527 334 V N -1.224 118.757 119.914 0.112 0.000 2.515 334 V HA -0.226 3.891 4.120 -0.004 0.000 0.250 334 V C 2.092 178.230 176.094 0.073 0.000 1.058 334 V CA 1.274 63.628 62.300 0.090 0.000 1.064 334 V CB -0.555 31.292 31.823 0.040 0.000 0.675 334 V HN 0.225 nan 8.190 nan 0.000 0.461 335 V N -0.206 119.712 119.914 0.006 0.000 2.407 335 V HA -0.182 3.936 4.120 -0.004 0.000 0.248 335 V C 2.580 178.643 176.094 -0.052 0.000 1.055 335 V CA 1.663 63.935 62.300 -0.047 0.000 1.049 335 V CB -0.530 31.265 31.823 -0.046 0.000 0.662 335 V HN 0.558 nan 8.190 nan 0.000 0.455 336 E N -0.489 119.705 120.200 -0.011 0.000 2.072 336 E HA -0.201 4.147 4.350 -0.004 0.000 0.191 336 E C 2.019 178.652 176.600 0.055 0.000 0.985 336 E CA 1.188 57.591 56.400 0.005 0.000 0.801 336 E CB -0.414 29.291 29.700 0.008 0.000 0.750 336 E HN 0.600 nan 8.360 nan 0.000 0.452 337 F N 1.964 121.876 119.950 -0.064 0.000 2.069 337 F HA -0.234 4.292 4.527 -0.001 0.000 0.298 337 F C 2.312 178.023 175.800 -0.147 0.000 1.113 337 F CA 1.598 59.559 58.000 -0.065 0.000 1.214 337 F CB -0.649 38.330 39.000 -0.034 0.000 0.978 337 F HN -0.009 nan 8.300 nan 0.000 0.474 338 A N 0.578 123.215 122.820 -0.305 0.000 1.892 338 A HA -0.273 4.045 4.320 -0.004 0.000 0.218 338 A C 2.292 179.490 177.584 -0.644 0.000 1.188 338 A CA 2.168 53.763 52.037 -0.737 0.000 0.631 338 A CB -0.886 17.499 19.000 -1.026 0.000 0.822 338 A HN 0.480 nan 8.150 nan 0.000 0.447 339 K N -0.731 119.467 120.400 -0.337 0.000 2.127 339 K HA -0.188 4.130 4.320 -0.004 0.000 0.208 339 K C 1.899 178.454 176.600 -0.075 0.000 1.047 339 K CA 1.716 57.944 56.287 -0.100 0.000 0.927 339 K CB -0.210 32.269 32.500 -0.035 0.000 0.716 339 K HN 0.457 nan 8.250 nan 0.000 0.450 340 R N 0.313 120.724 120.500 -0.149 0.000 2.310 340 R HA 0.183 4.521 4.340 -0.004 0.000 0.202 340 R C 0.469 176.672 176.300 -0.162 0.000 0.933 340 R CA -0.061 55.969 56.100 -0.116 0.000 1.054 340 R CB 0.134 30.378 30.300 -0.093 0.000 0.985 340 R HN 0.106 nan 8.270 nan 0.000 0.489 341 I N 2.116 122.539 120.570 -0.244 0.000 2.416 341 I HA -0.017 4.151 4.170 -0.004 0.000 0.288 341 I C -0.053 176.044 176.117 -0.033 0.000 1.051 341 I CA -0.202 60.973 61.300 -0.207 0.000 1.375 341 I CB 0.774 38.585 38.000 -0.314 0.000 1.407 341 I HN -0.099 nan 8.210 nan 0.000 0.516 342 D N 6.256 126.648 120.400 -0.015 0.000 2.382 342 D HA 0.200 4.838 4.640 -0.004 0.000 0.259 342 D C 0.977 177.305 176.300 0.046 0.000 1.224 342 D CA 0.905 54.921 54.000 0.026 0.000 0.894 342 D CB 1.289 42.110 40.800 0.034 0.000 1.127 342 D HN 0.947 nan 8.370 nan 0.000 0.487 343 G N 2.444 111.278 108.800 0.055 0.000 2.352 343 G HA2 -0.311 3.646 3.960 -0.004 0.000 0.204 343 G HA3 -0.311 3.646 3.960 -0.004 0.000 0.204 343 G C 0.811 175.739 174.900 0.047 0.000 1.004 343 G CA -0.040 45.085 45.100 0.042 0.000 0.648 343 G HN 0.482 nan 8.290 nan 0.000 0.491 344 F N 1.580 121.502 119.950 -0.046 0.000 2.146 344 F HA 0.220 4.744 4.527 -0.004 0.000 0.298 344 F C 2.587 178.364 175.800 -0.037 0.000 1.096 344 F CA 2.213 60.184 58.000 -0.048 0.000 1.275 344 F CB -0.004 38.953 39.000 -0.071 0.000 1.008 344 F HN 0.128 nan 8.300 nan 0.000 0.480 345 M N 0.092 119.765 119.600 0.122 0.000 2.476 345 M HA -0.096 4.382 4.480 -0.004 0.000 0.262 345 M C 1.652 177.926 176.300 -0.043 0.000 1.079 345 M CA 1.156 56.482 55.300 0.042 0.000 1.104 345 M CB -1.170 31.481 32.600 0.085 0.000 1.409 345 M HN 0.254 nan 8.290 nan 0.000 0.467 346 E N -0.025 120.146 120.200 -0.049 0.000 2.435 346 E HA 0.082 4.430 4.350 -0.004 0.000 0.195 346 E C 0.267 176.811 176.600 -0.094 0.000 1.029 346 E CA -0.031 56.336 56.400 -0.055 0.000 0.865 346 E CB 0.195 29.877 29.700 -0.032 0.000 0.833 346 E HN 0.399 nan 8.360 nan 0.000 0.510 347 L N 1.060 122.182 121.223 -0.168 0.000 2.453 347 L HA 0.140 4.477 4.340 -0.004 0.000 0.261 347 L C 0.685 177.454 176.870 -0.169 0.000 1.179 347 L CA -1.031 53.696 54.840 -0.189 0.000 0.813 347 L CB 0.221 42.102 42.059 -0.296 0.000 1.110 347 L HN 0.180 nan 8.230 nan 0.000 0.466 348 C N -0.020 119.204 119.300 -0.127 0.000 2.679 348 C HA 0.032 4.490 4.460 -0.004 0.000 0.417 348 C C 1.653 176.571 174.990 -0.120 0.000 1.302 348 C CA -0.605 58.355 59.018 -0.098 0.000 1.973 348 C CB 0.274 27.974 27.740 -0.066 0.000 2.715 348 C HN 1.001 nan 8.230 nan 0.000 0.628 349 Q N 1.721 121.466 119.800 -0.090 0.000 2.217 349 Q HA -0.223 4.114 4.340 -0.004 0.000 0.209 349 Q C 2.088 178.043 176.000 -0.075 0.000 0.988 349 Q CA 2.430 58.184 55.803 -0.082 0.000 0.878 349 Q CB -0.144 28.565 28.738 -0.048 0.000 0.909 349 Q HN 0.875 nan 8.270 nan 0.000 0.424 350 N N 0.223 118.886 118.700 -0.061 0.000 2.084 350 N HA -0.144 4.593 4.740 -0.004 0.000 0.190 350 N C 1.130 176.616 175.510 -0.040 0.000 1.030 350 N CA 1.462 54.489 53.050 -0.040 0.000 0.849 350 N CB -0.142 38.329 38.487 -0.027 0.000 1.012 350 N HN 0.292 nan 8.380 nan 0.000 0.423 351 D N 1.131 121.487 120.400 -0.073 0.000 2.183 351 D HA -0.065 4.572 4.640 -0.004 0.000 0.203 351 D C 2.026 178.237 176.300 -0.148 0.000 0.969 351 D CA 0.701 54.650 54.000 -0.085 0.000 0.842 351 D CB -0.187 40.551 40.800 -0.103 0.000 0.957 351 D HN 0.298 nan 8.370 nan 0.000 0.484 352 Q N 0.061 119.703 119.800 -0.263 0.000 2.077 352 Q HA -0.134 4.204 4.340 -0.004 0.000 0.206 352 Q C 2.331 178.334 176.000 0.005 0.000 0.989 352 Q CA 1.014 56.594 55.803 -0.371 0.000 0.853 352 Q CB -0.080 28.426 28.738 -0.386 0.000 0.907 352 Q HN 0.352 nan 8.270 nan 0.000 0.418 353 I N -0.322 120.247 120.570 -0.002 0.000 2.202 353 I HA -0.252 3.916 4.170 -0.004 0.000 0.242 353 I C 2.195 178.341 176.117 0.049 0.000 1.091 353 I CA 0.771 62.091 61.300 0.033 0.000 1.368 353 I CB -0.249 37.753 38.000 0.003 0.000 1.058 353 I HN 0.046 nan 8.210 nan 0.000 0.410 354 V N 1.077 121.020 119.914 0.048 0.000 2.343 354 V HA -0.267 3.851 4.120 -0.004 0.000 0.247 354 V C 2.357 178.501 176.094 0.082 0.000 1.051 354 V CA 1.698 64.045 62.300 0.077 0.000 1.036 354 V CB -0.428 31.452 31.823 0.095 0.000 0.654 354 V HN 0.371 nan 8.190 nan 0.000 0.451 355 L N -1.074 120.207 121.223 0.095 0.000 2.093 355 L HA -0.138 4.199 4.340 -0.004 0.000 0.208 355 L C 2.324 179.278 176.870 0.140 0.000 1.085 355 L CA 1.316 56.236 54.840 0.134 0.000 0.755 355 L CB -0.404 41.793 42.059 0.230 0.000 0.904 355 L HN 0.305 nan 8.230 nan 0.000 0.435 356 L N -0.537 120.780 121.223 0.158 0.000 2.072 356 L HA -0.159 4.179 4.340 -0.004 0.000 0.205 356 L C 2.606 179.491 176.870 0.025 0.000 1.079 356 L CA 1.156 56.049 54.840 0.088 0.000 0.752 356 L CB -0.369 41.747 42.059 0.095 0.000 0.906 356 L HN 0.174 nan 8.230 nan 0.000 0.436 357 K N 0.139 120.548 120.400 0.015 0.000 2.097 357 K HA -0.141 4.177 4.320 -0.004 0.000 0.206 357 K C 2.120 178.756 176.600 0.059 0.000 1.049 357 K CA 1.489 57.762 56.287 -0.022 0.000 0.933 357 K CB -0.191 32.307 32.500 -0.002 0.000 0.717 357 K HN 0.284 nan 8.250 nan 0.000 0.442 358 A N 0.476 123.343 122.820 0.077 0.000 1.975 358 A HA 0.054 4.371 4.320 -0.004 0.000 0.215 358 A C 2.155 179.786 177.584 0.079 0.000 1.170 358 A CA 1.368 53.459 52.037 0.091 0.000 0.656 358 A CB -0.197 18.845 19.000 0.070 0.000 0.821 358 A HN 0.393 nan 8.150 nan 0.000 0.449 359 G N -0.593 108.244 108.800 0.061 0.000 2.939 359 G HA2 0.137 4.095 3.960 -0.004 0.000 0.216 359 G HA3 0.137 4.095 3.960 -0.004 0.000 0.216 359 G C 1.667 176.585 174.900 0.030 0.000 1.125 359 G CA 1.134 46.257 45.100 0.039 0.000 0.766 359 G HN 0.664 nan 8.290 nan 0.000 0.541 360 S N 0.838 116.561 115.700 0.038 0.000 2.368 360 S HA -0.095 4.373 4.470 -0.004 0.000 0.225 360 S C 2.239 176.836 174.600 -0.005 0.000 1.030 360 S CA 1.202 59.414 58.200 0.019 0.000 0.999 360 S CB -0.367 62.837 63.200 0.007 0.000 0.844 360 S HN 0.131 nan 8.310 nan 0.000 0.459 361 L N 2.215 123.454 121.223 0.026 0.000 2.093 361 L HA 0.029 4.366 4.340 -0.004 0.000 0.208 361 L C 2.478 179.226 176.870 -0.204 0.000 1.085 361 L CA 1.770 56.523 54.840 -0.144 0.000 0.755 361 L CB -0.858 41.132 42.059 -0.115 0.000 0.904 361 L HN 0.376 nan 8.230 nan 0.000 0.435 362 E N -1.242 118.934 120.200 -0.040 0.000 2.085 362 E HA -0.212 4.135 4.350 -0.004 0.000 0.194 362 E C 2.128 178.706 176.600 -0.038 0.000 0.994 362 E CA 1.518 57.913 56.400 -0.008 0.000 0.801 362 E CB -0.275 29.412 29.700 -0.022 0.000 0.743 362 E HN 0.378 nan 8.360 nan 0.000 0.453 363 V N 1.053 120.936 119.914 -0.053 0.000 2.515 363 V HA -0.194 3.923 4.120 -0.004 0.000 0.250 363 V C 2.309 178.364 176.094 -0.065 0.000 1.058 363 V CA 1.061 63.333 62.300 -0.047 0.000 1.064 363 V CB -0.211 31.601 31.823 -0.018 0.000 0.675 363 V HN 0.127 nan 8.190 nan 0.000 0.461 364 V N -0.542 119.284 119.914 -0.147 0.000 2.295 364 V HA -0.233 3.885 4.120 -0.004 0.000 0.246 364 V C 2.202 178.197 176.094 -0.165 0.000 1.049 364 V CA 2.118 64.290 62.300 -0.213 0.000 1.024 364 V CB -0.720 30.878 31.823 -0.374 0.000 0.648 364 V HN 0.464 nan 8.190 nan 0.000 0.447 365 F N -0.490 119.412 119.950 -0.081 0.000 2.293 365 F HA -0.005 4.520 4.527 -0.003 0.000 0.300 365 F C 2.077 177.928 175.800 0.085 0.000 1.086 365 F CA 0.780 58.729 58.000 -0.086 0.000 1.375 365 F CB -0.704 38.119 39.000 -0.294 0.000 1.045 365 F HN 0.095 nan 8.300 nan 0.000 0.516 366 I N -0.227 120.494 120.570 0.251 0.000 2.163 366 I HA -0.271 3.897 4.170 -0.004 0.000 0.240 366 I C 2.436 178.655 176.117 0.171 0.000 1.081 366 I CA 1.232 62.688 61.300 0.261 0.000 1.353 366 I CB -0.454 37.647 38.000 0.170 0.000 1.054 366 I HN -0.031 nan 8.210 nan 0.000 0.407 367 R N 0.257 120.817 120.500 0.101 0.000 2.159 367 R HA -0.203 4.135 4.340 -0.004 0.000 0.237 367 R C 2.303 178.664 176.300 0.101 0.000 1.131 367 R CA 1.337 57.488 56.100 0.085 0.000 0.982 367 R CB -0.412 29.901 30.300 0.022 0.000 0.868 367 R HN 0.415 nan 8.270 nan 0.000 0.453 368 M N 0.893 120.562 119.600 0.116 0.000 2.195 368 M HA -0.242 4.236 4.480 -0.004 0.000 0.260 368 M C 2.461 178.847 176.300 0.143 0.000 1.066 368 M CA 1.845 57.226 55.300 0.136 0.000 1.089 368 M CB -0.307 32.388 32.600 0.159 0.000 1.377 368 M HN 0.462 nan 8.290 nan 0.000 0.411 369 C N 0.018 119.374 119.300 0.093 0.000 2.419 369 C HA -0.049 4.409 4.460 -0.004 0.000 0.283 369 C C 2.249 177.314 174.990 0.124 0.000 1.373 369 C CA 0.573 59.626 59.018 0.059 0.000 1.781 369 C CB -1.551 26.171 27.740 -0.031 0.000 1.886 369 C HN 0.550 nan 8.230 nan 0.000 0.520 370 R N 1.388 121.961 120.500 0.122 0.000 2.236 370 R HA 0.202 4.539 4.340 -0.004 0.000 0.208 370 R C 1.548 177.923 176.300 0.126 0.000 1.036 370 R CA 1.088 57.255 56.100 0.113 0.000 1.001 370 R CB -0.149 30.212 30.300 0.102 0.000 0.896 370 R HN 0.605 nan 8.270 nan 0.000 0.464 371 A N 0.226 123.150 122.820 0.173 0.000 2.749 371 A HA 0.300 4.617 4.320 -0.004 0.000 0.299 371 A C -0.796 176.981 177.584 0.322 0.000 1.105 371 A CA -0.448 51.695 52.037 0.176 0.000 0.987 371 A CB 0.149 19.229 19.000 0.133 0.000 1.180 371 A HN 0.198 nan 8.150 nan 0.000 0.528 372 F N 0.268 120.319 119.950 0.168 0.000 2.547 372 F HA 0.516 5.040 4.527 -0.004 0.000 0.316 372 F C -1.162 174.714 175.800 0.126 0.000 1.121 372 F CA -0.815 57.280 58.000 0.158 0.000 0.911 372 F CB 1.727 40.746 39.000 0.033 0.000 1.179 372 F HN 0.088 nan 8.300 nan 0.000 0.443 373 D N 3.648 123.895 120.400 -0.255 0.000 2.467 373 D HA 0.145 4.782 4.640 -0.004 0.000 0.220 373 D C 0.678 176.911 176.300 -0.110 0.000 1.103 373 D CA 0.269 54.167 54.000 -0.168 0.000 0.886 373 D CB 1.670 42.292 40.800 -0.297 0.000 1.025 373 D HN 0.535 nan 8.370 nan 0.000 0.514 374 S N 3.031 118.836 115.700 0.174 0.000 2.368 374 S HA -0.188 4.279 4.470 -0.004 0.000 0.225 374 S C 1.649 176.331 174.600 0.136 0.000 1.030 374 S CA 1.353 59.715 58.200 0.271 0.000 0.999 374 S CB 0.078 63.397 63.200 0.198 0.000 0.844 374 S HN 0.594 nan 8.310 nan 0.000 0.459 375 Q N 0.363 120.203 119.800 0.066 0.000 2.124 375 Q HA 0.005 4.343 4.340 -0.004 0.000 0.202 375 Q C 1.243 177.262 176.000 0.032 0.000 0.977 375 Q CA 1.040 56.869 55.803 0.044 0.000 0.850 375 Q CB -0.205 28.547 28.738 0.023 0.000 0.901 375 Q HN 0.550 nan 8.270 nan 0.000 0.429 376 N N 0.428 119.130 118.700 0.003 0.000 2.236 376 N HA -0.006 4.731 4.740 -0.004 0.000 0.196 376 N C -0.449 175.069 175.510 0.014 0.000 1.114 376 N CA 0.024 53.074 53.050 0.000 0.000 0.859 376 N CB 0.432 38.905 38.487 -0.024 0.000 0.982 376 N HN 0.131 nan 8.380 nan 0.000 0.493 377 N N 1.369 120.087 118.700 0.029 0.000 2.708 377 N HA -0.147 4.590 4.740 -0.004 0.000 0.255 377 N C -1.263 174.308 175.510 0.101 0.000 1.046 377 N CA 0.931 54.054 53.050 0.122 0.000 0.715 377 N CB -1.156 37.433 38.487 0.169 0.000 0.895 377 N HN 0.396 nan 8.380 nan 0.000 0.545 378 T N -3.302 111.120 114.554 -0.220 0.000 2.916 378 T HA 0.708 5.055 4.350 -0.004 0.000 0.305 378 T C -0.684 173.865 174.700 -0.250 0.000 1.119 378 T CA -0.649 61.464 62.100 0.021 0.000 1.008 378 T CB 2.261 71.209 68.868 0.132 0.000 1.129 378 T HN 0.212 nan 8.240 nan 0.000 0.480 379 V N 2.484 122.440 119.914 0.070 0.000 2.735 379 V HA 0.567 4.684 4.120 -0.004 0.000 0.310 379 V C -1.425 174.673 176.094 0.006 0.000 1.061 379 V CA -1.093 61.215 62.300 0.013 0.000 0.913 379 V CB 1.747 33.525 31.823 -0.075 0.000 1.005 379 V HN 0.960 nan 8.190 nan 0.000 0.428 380 Y N 6.912 126.931 120.300 -0.468 0.000 2.569 380 Y HA 0.447 4.994 4.550 -0.005 0.000 0.332 380 Y C -0.751 175.078 175.900 -0.119 0.000 1.120 380 Y CA -0.451 57.220 58.100 -0.714 0.000 1.416 380 Y CB 0.468 38.448 38.460 -0.801 0.000 1.210 380 Y HN 0.573 nan 8.280 nan 0.000 0.528 381 F N 6.432 126.123 119.950 -0.431 0.000 2.630 381 F HA 0.273 4.798 4.527 -0.005 0.000 0.325 381 F C -0.279 175.420 175.800 -0.169 0.000 1.184 381 F CA -1.221 56.645 58.000 -0.224 0.000 1.011 381 F CB 0.897 39.926 39.000 0.049 0.000 1.268 381 F HN 0.508 nan 8.300 nan 0.000 0.480 382 D N 4.531 124.351 120.400 -0.967 0.000 2.708 382 D HA -0.132 4.505 4.640 -0.004 0.000 0.236 382 D C 1.098 177.219 176.300 -0.299 0.000 1.146 382 D CA 2.511 56.100 54.000 -0.685 0.000 0.662 382 D CB -0.994 39.262 40.800 -0.907 0.000 1.059 382 D HN 1.640 nan 8.370 nan 0.000 0.428 383 G N -1.269 107.238 108.800 -0.488 0.000 2.234 383 G HA2 -0.310 3.647 3.960 -0.004 0.000 0.235 383 G HA3 -0.310 3.647 3.960 -0.004 0.000 0.235 383 G C 0.481 175.162 174.900 -0.365 0.000 0.997 383 G CA 0.653 45.541 45.100 -0.355 0.000 0.623 383 G HN 0.633 nan 8.290 nan 0.000 0.514 384 K N -1.285 118.783 120.400 -0.553 0.000 2.430 384 K HA 0.591 4.908 4.320 -0.004 0.000 0.268 384 K C -1.297 175.097 176.600 -0.344 0.000 1.043 384 K CA -1.028 54.876 56.287 -0.638 0.000 0.899 384 K CB 1.373 32.970 32.500 -1.504 0.000 1.472 384 K HN -0.002 nan 8.250 nan 0.000 0.451 385 Y N 0.595 120.771 120.300 -0.205 0.000 2.316 385 Y HA 0.392 4.939 4.550 -0.004 0.000 0.331 385 Y C 0.072 176.061 175.900 0.149 0.000 1.083 385 Y CA -0.178 57.934 58.100 0.020 0.000 1.206 385 Y CB 1.585 40.018 38.460 -0.044 0.000 1.195 385 Y HN 0.545 nan 8.280 nan 0.000 0.497 386 A N 2.562 125.623 122.820 0.402 0.000 2.331 386 A HA 0.658 4.976 4.320 -0.004 0.000 0.320 386 A C -0.291 177.533 177.584 0.400 0.000 1.138 386 A CA -0.707 51.591 52.037 0.435 0.000 0.790 386 A CB 0.539 19.767 19.000 0.382 0.000 1.206 386 A HN 0.727 nan 8.150 nan 0.000 0.470 387 S N 2.273 118.121 115.700 0.247 0.000 2.645 387 S HA 0.472 4.939 4.470 -0.004 0.000 0.266 387 S C -2.037 172.561 174.600 -0.003 0.000 1.258 387 S CA -1.031 57.235 58.200 0.110 0.000 0.990 387 S CB 0.480 63.698 63.200 0.029 0.000 0.967 387 S HN 0.394 nan 8.310 nan 0.000 0.556 388 P HA -0.066 nan 4.420 nan 0.000 0.219 388 P C 0.518 177.773 177.300 -0.074 0.000 1.146 388 P CA 1.063 63.898 63.100 -0.442 0.000 0.808 388 P CB -0.101 31.193 31.700 -0.677 0.000 0.779 389 D N -0.997 119.351 120.400 -0.087 0.000 2.182 389 D HA -0.105 4.533 4.640 -0.004 0.000 0.201 389 D C 1.900 178.142 176.300 -0.097 0.000 0.986 389 D CA 0.819 54.785 54.000 -0.056 0.000 0.847 389 D CB -0.749 40.029 40.800 -0.037 0.000 0.942 389 D HN 0.006 nan 8.370 nan 0.000 0.467 390 V N 0.117 119.905 119.914 -0.210 0.000 2.594 390 V HA -0.201 3.916 4.120 -0.004 0.000 0.253 390 V C 1.350 177.012 176.094 -0.720 0.000 1.069 390 V CA 1.189 63.175 62.300 -0.523 0.000 1.082 390 V CB -0.461 30.851 31.823 -0.851 0.000 0.680 390 V HN 0.154 nan 8.190 nan 0.000 0.469 391 F N -0.667 119.150 119.950 -0.221 0.000 2.641 391 F HA 0.239 4.763 4.527 -0.004 0.000 0.302 391 F C 1.888 177.625 175.800 -0.105 0.000 1.098 391 F CA -0.019 57.854 58.000 -0.212 0.000 1.318 391 F CB -0.231 38.638 39.000 -0.217 0.000 1.035 391 F HN -0.034 nan 8.300 nan 0.000 0.551 392 K N 0.607 121.036 120.400 0.047 0.000 2.074 392 K HA -0.179 4.138 4.320 -0.004 0.000 0.209 392 K C 1.907 178.557 176.600 0.084 0.000 1.048 392 K CA 1.816 58.139 56.287 0.059 0.000 0.926 392 K CB -0.143 32.376 32.500 0.032 0.000 0.713 392 K HN 0.159 nan 8.250 nan 0.000 0.444 393 S N 1.258 117.002 115.700 0.074 0.000 2.469 393 S HA -0.061 4.407 4.470 -0.004 0.000 0.238 393 S C 1.647 176.348 174.600 0.168 0.000 0.998 393 S CA 0.670 58.937 58.200 0.112 0.000 0.957 393 S CB -0.145 63.114 63.200 0.099 0.000 0.764 393 S HN 0.289 nan 8.310 nan 0.000 0.514 394 L N 0.786 122.089 121.223 0.132 0.000 2.275 394 L HA 0.006 4.343 4.340 -0.004 0.000 0.215 394 L C 1.839 178.910 176.870 0.334 0.000 1.119 394 L CA 0.646 55.578 54.840 0.154 0.000 0.790 394 L CB -0.963 41.038 42.059 -0.097 0.000 0.919 394 L HN 0.515 nan 8.230 nan 0.000 0.443 395 G N -0.666 108.281 108.800 0.245 0.000 2.176 395 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.252 395 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.252 395 G C 0.164 175.211 174.900 0.245 0.000 1.024 395 G CA 0.159 45.405 45.100 0.244 0.000 0.755 395 G HN 0.433 nan 8.290 nan 0.000 0.507 396 C N 0.635 120.067 119.300 0.221 0.000 3.114 396 C HA 0.381 4.839 4.460 -0.004 0.000 0.215 396 C C 1.628 176.737 174.990 0.198 0.000 1.759 396 C CA -0.699 58.461 59.018 0.237 0.000 1.455 396 C CB -0.040 27.875 27.740 0.292 0.000 2.528 396 C HN 0.551 nan 8.230 nan 0.000 0.511 397 E N 1.387 121.672 120.200 0.142 0.000 2.097 397 E HA -0.213 4.135 4.350 -0.004 0.000 0.196 397 E C 1.058 177.717 176.600 0.098 0.000 1.000 397 E CA 1.628 58.085 56.400 0.095 0.000 0.804 397 E CB 0.157 29.898 29.700 0.067 0.000 0.740 397 E HN 0.658 nan 8.360 nan 0.000 0.454 398 D N 0.300 120.777 120.400 0.129 0.000 2.097 398 D HA -0.124 4.514 4.640 -0.004 0.000 0.197 398 D C 1.743 178.162 176.300 0.198 0.000 0.984 398 D CA 0.589 54.667 54.000 0.130 0.000 0.826 398 D CB -0.555 40.317 40.800 0.120 0.000 0.973 398 D HN 0.119 nan 8.370 nan 0.000 0.460 399 F N 1.486 121.508 119.950 0.120 0.000 2.126 399 F HA -0.174 4.351 4.527 -0.005 0.000 0.299 399 F C 1.982 177.828 175.800 0.077 0.000 1.096 399 F CA 1.018 59.099 58.000 0.135 0.000 1.255 399 F CB -0.079 38.980 39.000 0.099 0.000 0.997 399 F HN -0.148 nan 8.300 nan 0.000 0.479 400 I N 0.557 121.075 120.570 -0.087 0.000 2.252 400 I HA -0.235 3.932 4.170 -0.004 0.000 0.245 400 I C 2.767 178.862 176.117 -0.037 0.000 1.102 400 I CA 1.691 62.883 61.300 -0.179 0.000 1.385 400 I CB -1.764 36.205 38.000 -0.052 0.000 1.064 400 I HN 0.363 nan 8.210 nan 0.000 0.414 401 S N 1.045 116.751 115.700 0.011 0.000 2.399 401 S HA -0.200 4.267 4.470 -0.004 0.000 0.231 401 S C 2.115 176.797 174.600 0.137 0.000 1.022 401 S CA 0.726 58.961 58.200 0.059 0.000 0.983 401 S CB -0.922 62.297 63.200 0.031 0.000 0.803 401 S HN 0.340 nan 8.310 nan 0.000 0.480 402 F N 2.836 122.716 119.950 -0.117 0.000 2.134 402 F HA 0.054 4.579 4.527 -0.004 0.000 0.299 402 F C 2.276 177.930 175.800 -0.242 0.000 1.097 402 F CA 0.321 58.231 58.000 -0.151 0.000 1.264 402 F CB -1.017 37.885 39.000 -0.163 0.000 1.001 402 F HN 0.104 nan 8.300 nan 0.000 0.479 403 V N -0.190 119.484 119.914 -0.400 0.000 2.295 403 V HA -0.313 3.804 4.120 -0.004 0.000 0.246 403 V C 2.399 178.334 176.094 -0.265 0.000 1.049 403 V CA 2.034 63.974 62.300 -0.600 0.000 1.024 403 V CB -0.928 30.445 31.823 -0.749 0.000 0.648 403 V HN 0.197 nan 8.190 nan 0.000 0.447 404 F N 0.388 120.245 119.950 -0.154 0.000 2.234 404 F HA -0.104 4.421 4.527 -0.004 0.000 0.299 404 F C 2.452 178.222 175.800 -0.050 0.000 1.087 404 F CA 1.767 59.781 58.000 0.023 0.000 1.340 404 F CB -0.300 38.785 39.000 0.141 0.000 1.031 404 F HN 0.220 nan 8.300 nan 0.000 0.500 405 E N -0.213 120.078 120.200 0.152 0.000 2.072 405 E HA -0.259 4.088 4.350 -0.004 0.000 0.191 405 E C 2.186 178.773 176.600 -0.021 0.000 0.985 405 E CA 1.151 57.607 56.400 0.093 0.000 0.801 405 E CB -0.404 29.387 29.700 0.152 0.000 0.750 405 E HN 0.353 nan 8.360 nan 0.000 0.452 406 F N 0.846 120.689 119.950 -0.177 0.000 2.134 406 F HA -0.017 4.507 4.527 -0.004 0.000 0.299 406 F C 1.986 177.554 175.800 -0.387 0.000 1.097 406 F CA 1.932 59.774 58.000 -0.264 0.000 1.264 406 F CB -0.621 38.135 39.000 -0.407 0.000 1.001 406 F HN 0.110 nan 8.300 nan 0.000 0.479 407 G N -0.183 108.276 108.800 -0.567 0.000 2.421 407 G HA2 -0.325 3.632 3.960 -0.004 0.000 0.216 407 G HA3 -0.325 3.632 3.960 -0.004 0.000 0.216 407 G C 1.725 175.998 174.900 -1.046 0.000 1.171 407 G CA 0.904 45.316 45.100 -1.146 0.000 0.775 407 G HN 0.363 nan 8.290 nan 0.000 0.543 408 K N 0.359 120.329 120.400 -0.718 0.000 2.063 408 K HA -0.120 4.198 4.320 -0.004 0.000 0.208 408 K C 2.748 179.186 176.600 -0.269 0.000 1.048 408 K CA 1.649 57.788 56.287 -0.246 0.000 0.928 408 K CB -0.261 32.232 32.500 -0.011 0.000 0.713 408 K HN 0.326 nan 8.250 nan 0.000 0.442 409 S N 0.088 115.583 115.700 -0.341 0.000 2.387 409 S HA -0.101 4.367 4.470 -0.004 0.000 0.226 409 S C 1.872 176.223 174.600 -0.416 0.000 1.026 409 S CA 0.730 58.731 58.200 -0.331 0.000 0.972 409 S CB -0.168 62.847 63.200 -0.307 0.000 0.814 409 S HN 0.308 nan 8.310 nan 0.000 0.477 410 L N 1.392 122.270 121.223 -0.574 0.000 2.109 410 L HA 0.115 4.453 4.340 -0.004 0.000 0.207 410 L C 2.588 179.255 176.870 -0.339 0.000 1.086 410 L CA 1.414 55.968 54.840 -0.477 0.000 0.760 410 L CB -1.082 40.655 42.059 -0.536 0.000 0.910 410 L HN 0.449 nan 8.230 nan 0.000 0.437 411 C N -0.900 118.212 119.300 -0.314 0.000 2.413 411 C HA -0.162 4.295 4.460 -0.004 0.000 0.276 411 C C 3.137 177.887 174.990 -0.401 0.000 1.248 411 C CA 1.165 60.042 59.018 -0.235 0.000 1.742 411 C CB -1.219 26.465 27.740 -0.094 0.000 2.017 411 C HN 0.766 nan 8.230 nan 0.000 0.481 412 S N 0.332 115.807 115.700 -0.376 0.000 2.493 412 S HA -0.122 4.346 4.470 -0.004 0.000 0.243 412 S C 1.417 175.653 174.600 -0.606 0.000 0.991 412 S CA 1.462 59.390 58.200 -0.453 0.000 0.957 412 S CB -0.567 62.490 63.200 -0.239 0.000 0.756 412 S HN 0.689 nan 8.310 nan 0.000 0.521 413 M N 0.348 119.650 119.600 -0.497 0.000 2.502 413 M HA 0.182 4.660 4.480 -0.004 0.000 0.243 413 M C -0.317 175.814 176.300 -0.281 0.000 1.130 413 M CA 0.082 55.171 55.300 -0.351 0.000 1.055 413 M CB -0.252 32.187 32.600 -0.269 0.000 1.457 413 M HN 0.307 nan 8.290 nan 0.000 0.488 414 H N 0.823 119.826 119.070 -0.112 0.000 2.591 414 H HA -0.126 4.427 4.556 -0.004 0.000 0.325 414 H C -0.632 174.653 175.328 -0.072 0.000 1.096 414 H CA 0.422 56.423 56.048 -0.077 0.000 1.108 414 H CB -2.305 27.412 29.762 -0.075 0.000 1.590 414 H HN 0.379 nan 8.280 nan 0.000 0.399 415 L N 1.255 122.465 121.223 -0.023 0.000 2.397 415 L HA 0.162 4.500 4.340 -0.004 0.000 0.271 415 L C 1.617 178.497 176.870 0.017 0.000 1.148 415 L CA -0.048 54.777 54.840 -0.024 0.000 0.825 415 L CB 0.926 42.945 42.059 -0.067 0.000 1.117 415 L HN 0.402 nan 8.230 nan 0.000 0.456 416 T N -2.110 112.456 114.554 0.020 0.000 2.788 416 T HA 0.122 4.470 4.350 -0.004 0.000 0.287 416 T C 0.981 175.678 174.700 -0.005 0.000 1.007 416 T CA -0.792 61.322 62.100 0.022 0.000 1.005 416 T CB 1.154 70.035 68.868 0.021 0.000 1.012 416 T HN 0.504 nan 8.240 nan 0.000 0.530 417 E N 0.642 120.845 120.200 0.006 0.000 2.110 417 E HA -0.129 4.218 4.350 -0.004 0.000 0.193 417 E C 1.750 178.272 176.600 -0.131 0.000 0.988 417 E CA 1.311 57.701 56.400 -0.018 0.000 0.804 417 E CB -0.348 29.397 29.700 0.075 0.000 0.745 417 E HN 0.655 nan 8.360 nan 0.000 0.458 418 D N 0.532 120.898 120.400 -0.058 0.000 2.178 418 D HA -0.103 4.534 4.640 -0.004 0.000 0.202 418 D C 1.806 178.072 176.300 -0.055 0.000 0.974 418 D CA 0.697 54.666 54.000 -0.053 0.000 0.841 418 D CB -0.126 40.668 40.800 -0.010 0.000 0.953 418 D HN 0.310 nan 8.370 nan 0.000 0.478 419 E N 0.125 120.297 120.200 -0.046 0.000 2.072 419 E HA -0.078 4.270 4.350 -0.004 0.000 0.191 419 E C 2.235 178.828 176.600 -0.012 0.000 0.985 419 E CA 0.435 56.818 56.400 -0.030 0.000 0.801 419 E CB 0.028 29.704 29.700 -0.040 0.000 0.750 419 E HN 0.279 nan 8.360 nan 0.000 0.452 420 I N 0.897 121.424 120.570 -0.072 0.000 2.315 420 I HA -0.252 3.916 4.170 -0.004 0.000 0.248 420 I C 2.464 178.496 176.117 -0.141 0.000 1.117 420 I CA 0.765 62.032 61.300 -0.056 0.000 1.404 420 I CB -0.228 37.714 38.000 -0.098 0.000 1.071 420 I HN 0.102 nan 8.210 nan 0.000 0.419 421 A N 0.956 123.552 122.820 -0.373 0.000 1.877 421 A HA -0.154 4.163 4.320 -0.004 0.000 0.216 421 A C 2.261 179.916 177.584 0.119 0.000 1.186 421 A CA 1.407 53.287 52.037 -0.262 0.000 0.620 421 A CB -0.801 18.061 19.000 -0.230 0.000 0.822 421 A HN 0.381 nan 8.150 nan 0.000 0.443 422 L N -2.193 119.103 121.223 0.122 0.000 2.156 422 L HA -0.081 4.257 4.340 -0.004 0.000 0.208 422 L C 2.441 179.495 176.870 0.307 0.000 1.095 422 L CA 0.947 55.909 54.840 0.204 0.000 0.770 422 L CB -0.440 41.707 42.059 0.146 0.000 0.914 422 L HN 0.459 nan 8.230 nan 0.000 0.439 423 F N 0.636 120.639 119.950 0.088 0.000 2.206 423 F HA -0.134 4.391 4.527 -0.003 0.000 0.298 423 F C 2.576 178.506 175.800 0.216 0.000 1.090 423 F CA 1.132 59.207 58.000 0.125 0.000 1.323 423 F CB -0.333 38.694 39.000 0.044 0.000 1.028 423 F HN -0.078 nan 8.300 nan 0.000 0.492 424 S N 0.502 116.280 115.700 0.131 0.000 2.359 424 S HA -0.187 4.281 4.470 -0.004 0.000 0.224 424 S C 2.349 177.093 174.600 0.240 0.000 1.035 424 S CA 1.265 59.513 58.200 0.081 0.000 1.018 424 S CB -0.933 62.284 63.200 0.027 0.000 0.876 424 S HN 0.480 nan 8.310 nan 0.000 0.448 425 A N 0.482 123.525 122.820 0.372 0.000 2.019 425 A HA -0.030 4.288 4.320 -0.004 0.000 0.219 425 A C 1.848 179.538 177.584 0.177 0.000 1.164 425 A CA 1.137 53.334 52.037 0.266 0.000 0.644 425 A CB -0.693 18.434 19.000 0.212 0.000 0.805 425 A HN 0.498 nan 8.150 nan 0.000 0.449 426 F N 1.009 121.009 119.950 0.082 0.000 2.060 426 F HA -0.139 4.386 4.527 -0.003 0.000 0.295 426 F C 2.253 178.057 175.800 0.007 0.000 1.120 426 F CA 2.225 60.266 58.000 0.068 0.000 1.205 426 F CB -0.277 38.812 39.000 0.147 0.000 0.986 426 F HN 0.105 nan 8.300 nan 0.000 0.470 427 V N -0.848 119.041 119.914 -0.041 0.000 3.141 427 V HA -0.081 4.036 4.120 -0.004 0.000 0.265 427 V C 1.881 177.912 176.094 -0.105 0.000 1.126 427 V CA 1.383 63.597 62.300 -0.144 0.000 1.141 427 V CB -0.858 30.866 31.823 -0.165 0.000 0.743 427 V HN 0.455 nan 8.190 nan 0.000 0.492 428 L N -0.304 120.888 121.223 -0.051 0.000 2.127 428 L HA 0.278 4.615 4.340 -0.004 0.000 0.203 428 L C 1.785 178.655 176.870 0.000 0.000 1.080 428 L CA 1.422 56.261 54.840 -0.003 0.000 0.768 428 L CB -0.143 41.940 42.059 0.040 0.000 0.924 428 L HN 0.229 nan 8.230 nan 0.000 0.444 429 M N 1.011 120.589 119.600 -0.036 0.000 3.590 429 M HA 0.256 4.733 4.480 -0.004 0.000 0.214 429 M C -0.178 176.044 176.300 -0.130 0.000 1.306 429 M CA 0.134 55.418 55.300 -0.027 0.000 1.479 429 M CB -0.878 31.717 32.600 -0.007 0.000 1.083 429 M HN 0.090 nan 8.290 nan 0.000 0.617 430 S N 0.628 116.253 115.700 -0.125 0.000 2.480 430 S HA 0.600 5.067 4.470 -0.004 0.000 0.286 430 S C 1.115 175.659 174.600 -0.093 0.000 1.180 430 S CA -0.699 57.403 58.200 -0.163 0.000 1.075 430 S CB 1.933 65.047 63.200 -0.143 0.000 0.996 430 S HN 0.616 nan 8.310 nan 0.000 0.487 431 A N 1.611 124.377 122.820 -0.090 0.000 2.251 431 A HA 0.049 4.367 4.320 -0.004 0.000 0.209 431 A C 1.262 178.813 177.584 -0.056 0.000 1.187 431 A CA 0.336 52.338 52.037 -0.059 0.000 0.823 431 A CB -0.253 18.718 19.000 -0.048 0.000 0.846 431 A HN 0.821 nan 8.150 nan 0.000 0.486 432 D N -0.644 119.718 120.400 -0.062 0.000 2.340 432 D HA 0.012 4.649 4.640 -0.004 0.000 0.217 432 D C 0.156 176.408 176.300 -0.081 0.000 1.081 432 D CA -0.289 53.671 54.000 -0.066 0.000 0.842 432 D CB -0.157 40.612 40.800 -0.053 0.000 0.934 432 D HN 0.041 nan 8.370 nan 0.000 0.511 433 R N 1.166 121.627 120.500 -0.066 0.000 2.623 433 R HA 0.181 4.518 4.340 -0.004 0.000 0.271 433 R C 0.447 176.666 176.300 -0.135 0.000 1.043 433 R CA -0.086 55.973 56.100 -0.069 0.000 1.083 433 R CB 0.054 30.342 30.300 -0.019 0.000 0.974 433 R HN 0.005 nan 8.270 nan 0.000 0.436 434 S N 1.508 117.058 115.700 -0.250 0.000 2.572 434 S HA 0.024 4.492 4.470 -0.004 0.000 0.279 434 S C 0.119 174.501 174.600 -0.364 0.000 1.341 434 S CA -0.199 57.642 58.200 -0.597 0.000 1.043 434 S CB 0.102 62.617 63.200 -1.141 0.000 0.887 434 S HN 0.776 nan 8.310 nan 0.000 0.516 435 W N -1.140 120.158 121.300 -0.003 0.000 2.829 435 W HA -0.195 4.462 4.660 -0.006 0.000 0.293 435 W C -0.459 176.051 176.519 -0.016 0.000 1.133 435 W CA -0.554 56.786 57.345 -0.008 0.000 0.572 435 W CB -2.215 27.241 29.460 -0.007 0.000 2.175 435 W HN 0.400 nan 8.180 nan 0.000 1.311 436 L N 1.385 122.675 121.223 0.111 0.000 2.349 436 L HA 0.120 4.458 4.340 -0.004 0.000 0.275 436 L C 1.704 178.602 176.870 0.047 0.000 1.115 436 L CA -0.030 54.845 54.840 0.058 0.000 0.820 436 L CB 0.838 42.901 42.059 0.007 0.000 1.135 436 L HN 0.106 nan 8.230 nan 0.000 0.445 437 Q N 1.713 121.531 119.800 0.030 0.000 2.061 437 Q HA -0.049 4.288 4.340 -0.004 0.000 0.195 437 Q C -0.030 175.971 176.000 0.001 0.000 0.967 437 Q CA 1.009 56.824 55.803 0.019 0.000 0.829 437 Q CB 0.188 28.931 28.738 0.007 0.000 0.900 437 Q HN 0.617 nan 8.270 nan 0.000 0.450 438 E N 1.377 121.568 120.200 -0.014 0.000 2.201 438 E HA 0.093 4.441 4.350 -0.004 0.000 0.272 438 E C 0.296 176.884 176.600 -0.021 0.000 1.228 438 E CA -0.187 56.201 56.400 -0.020 0.000 1.305 438 E CB 0.390 30.071 29.700 -0.033 0.000 1.381 438 E HN 0.164 nan 8.360 nan 0.000 0.475 439 K N 0.265 120.656 120.400 -0.015 0.000 2.097 439 K HA -0.120 4.198 4.320 -0.004 0.000 0.206 439 K C 1.805 178.395 176.600 -0.017 0.000 1.049 439 K CA 0.937 57.212 56.287 -0.019 0.000 0.933 439 K CB 0.047 32.536 32.500 -0.019 0.000 0.717 439 K HN 0.169 nan 8.250 nan 0.000 0.442 440 V N 1.935 121.842 119.914 -0.012 0.000 2.358 440 V HA -0.242 3.875 4.120 -0.004 0.000 0.246 440 V C 2.459 178.549 176.094 -0.008 0.000 1.047 440 V CA 1.705 64.000 62.300 -0.008 0.000 1.035 440 V CB -0.381 31.439 31.823 -0.005 0.000 0.658 440 V HN 0.351 nan 8.190 nan 0.000 0.452 441 K N 0.154 120.547 120.400 -0.012 0.000 2.025 441 K HA -0.134 4.183 4.320 -0.004 0.000 0.207 441 K C 2.106 178.698 176.600 -0.012 0.000 1.049 441 K CA 1.706 57.986 56.287 -0.012 0.000 0.933 441 K CB -0.241 32.248 32.500 -0.018 0.000 0.714 441 K HN 0.409 nan 8.250 nan 0.000 0.438 442 I N 1.081 121.639 120.570 -0.020 0.000 2.226 442 I HA -0.237 3.930 4.170 -0.004 0.000 0.245 442 I C 2.444 178.548 176.117 -0.021 0.000 1.100 442 I CA 1.324 62.611 61.300 -0.021 0.000 1.374 442 I CB -0.271 37.711 38.000 -0.030 0.000 1.057 442 I HN 0.330 nan 8.210 nan 0.000 0.413 443 E N 1.473 121.662 120.200 -0.019 0.000 2.051 443 E HA -0.228 4.119 4.350 -0.004 0.000 0.192 443 E C 2.103 178.705 176.600 0.004 0.000 0.991 443 E CA 1.461 57.853 56.400 -0.013 0.000 0.799 443 E CB 0.072 29.767 29.700 -0.008 0.000 0.748 443 E HN 0.131 nan 8.360 nan 0.000 0.449 444 K N 0.168 120.573 120.400 0.007 0.000 2.097 444 K HA -0.101 4.217 4.320 -0.004 0.000 0.206 444 K C 2.271 178.887 176.600 0.027 0.000 1.049 444 K CA 1.047 57.345 56.287 0.018 0.000 0.933 444 K CB -0.515 31.993 32.500 0.014 0.000 0.717 444 K HN 0.287 nan 8.250 nan 0.000 0.442 445 L N 0.891 122.126 121.223 0.020 0.000 2.056 445 L HA -0.166 4.171 4.340 -0.004 0.000 0.207 445 L C 2.869 179.764 176.870 0.042 0.000 1.078 445 L CA 1.264 56.123 54.840 0.031 0.000 0.749 445 L CB -0.438 41.635 42.059 0.024 0.000 0.901 445 L HN 0.258 nan 8.230 nan 0.000 0.433 446 Q N -0.085 119.724 119.800 0.015 0.000 2.124 446 Q HA -0.245 4.092 4.340 -0.004 0.000 0.202 446 Q C 2.224 178.295 176.000 0.117 0.000 0.977 446 Q CA 1.473 57.279 55.803 0.004 0.000 0.850 446 Q CB 0.050 28.707 28.738 -0.135 0.000 0.901 446 Q HN 0.555 nan 8.270 nan 0.000 0.429 447 Q N 0.159 120.016 119.800 0.096 0.000 2.084 447 Q HA -0.188 4.149 4.340 -0.004 0.000 0.202 447 Q C 2.053 178.127 176.000 0.124 0.000 0.978 447 Q CA 1.562 57.438 55.803 0.121 0.000 0.844 447 Q CB 0.006 28.791 28.738 0.078 0.000 0.898 447 Q HN 0.279 nan 8.270 nan 0.000 0.426 448 K N 0.540 120.999 120.400 0.098 0.000 2.026 448 K HA -0.131 4.187 4.320 -0.004 0.000 0.208 448 K C 2.054 178.728 176.600 0.124 0.000 1.048 448 K CA 1.213 57.555 56.287 0.092 0.000 0.929 448 K CB -0.163 32.381 32.500 0.073 0.000 0.713 448 K HN 0.162 nan 8.250 nan 0.000 0.439 449 I N 1.216 121.879 120.570 0.154 0.000 2.208 449 I HA -0.339 3.829 4.170 -0.004 0.000 0.245 449 I C 2.788 179.052 176.117 0.245 0.000 1.097 449 I CA 1.336 62.757 61.300 0.201 0.000 1.363 449 I CB -0.208 37.932 38.000 0.233 0.000 1.051 449 I HN 0.314 nan 8.210 nan 0.000 0.413 450 Q N 0.885 120.865 119.800 0.301 0.000 2.167 450 Q HA -0.178 4.160 4.340 -0.004 0.000 0.202 450 Q C 2.327 178.394 176.000 0.111 0.000 0.970 450 Q CA 1.263 57.199 55.803 0.222 0.000 0.855 450 Q CB 0.080 29.009 28.738 0.319 0.000 0.911 450 Q HN 0.532 nan 8.270 nan 0.000 0.438 451 L N -0.120 121.172 121.223 0.115 0.000 2.109 451 L HA -0.085 4.253 4.340 -0.004 0.000 0.207 451 L C 2.531 179.464 176.870 0.105 0.000 1.086 451 L CA 0.852 55.744 54.840 0.086 0.000 0.760 451 L CB -0.502 41.596 42.059 0.064 0.000 0.910 451 L HN 0.238 nan 8.230 nan 0.000 0.437 452 A N 0.060 122.950 122.820 0.117 0.000 1.933 452 A HA -0.215 4.102 4.320 -0.004 0.000 0.218 452 A C 2.205 179.884 177.584 0.158 0.000 1.175 452 A CA 1.607 53.734 52.037 0.151 0.000 0.628 452 A CB -0.611 18.470 19.000 0.135 0.000 0.814 452 A HN 0.325 nan 8.150 nan 0.000 0.444 453 L N -0.229 121.060 121.223 0.111 0.000 2.027 453 L HA -0.177 4.160 4.340 -0.004 0.000 0.206 453 L C 2.494 179.381 176.870 0.028 0.000 1.074 453 L CA 2.662 57.537 54.840 0.059 0.000 0.745 453 L CB -0.756 41.310 42.059 0.012 0.000 0.898 453 L HN 0.593 nan 8.230 nan 0.000 0.433 454 Q N -1.512 118.308 119.800 0.034 0.000 2.084 454 Q HA -0.320 4.018 4.340 -0.004 0.000 0.202 454 Q C 2.294 178.336 176.000 0.070 0.000 0.978 454 Q CA 1.872 57.691 55.803 0.027 0.000 0.844 454 Q CB -0.279 28.478 28.738 0.032 0.000 0.898 454 Q HN 0.744 nan 8.270 nan 0.000 0.426 455 H N -0.288 118.788 119.070 0.010 0.000 2.289 455 H HA -0.143 4.410 4.556 -0.004 0.000 0.294 455 H C 1.746 177.080 175.328 0.011 0.000 1.095 455 H CA 2.269 58.327 56.048 0.016 0.000 1.256 455 H CB -0.386 29.393 29.762 0.029 0.000 1.359 455 H HN 0.140 nan 8.280 nan 0.000 0.487 456 V N 0.467 120.314 119.914 -0.112 0.000 2.667 456 V HA -0.144 3.974 4.120 -0.004 0.000 0.252 456 V C 2.696 178.731 176.094 -0.099 0.000 1.065 456 V CA 1.313 63.513 62.300 -0.166 0.000 1.083 456 V CB -0.489 31.299 31.823 -0.058 0.000 0.692 456 V HN 0.361 nan 8.190 nan 0.000 0.468 457 L N 0.416 121.606 121.223 -0.055 0.000 2.027 457 L HA -0.203 4.135 4.340 -0.004 0.000 0.206 457 L C 2.819 179.677 176.870 -0.021 0.000 1.074 457 L CA 1.928 56.750 54.840 -0.031 0.000 0.745 457 L CB -0.635 41.399 42.059 -0.043 0.000 0.898 457 L HN 0.480 nan 8.230 nan 0.000 0.433 458 Q N 0.442 120.220 119.800 -0.036 0.000 2.297 458 Q HA -0.248 4.090 4.340 -0.004 0.000 0.204 458 Q C 1.970 177.927 176.000 -0.071 0.000 0.962 458 Q CA 1.234 57.018 55.803 -0.031 0.000 0.879 458 Q CB -0.343 28.390 28.738 -0.007 0.000 0.947 458 Q HN 0.421 nan 8.270 nan 0.000 0.462 459 K N 0.694 121.018 120.400 -0.126 0.000 2.211 459 K HA -0.126 4.192 4.320 -0.004 0.000 0.204 459 K C 1.194 177.701 176.600 -0.154 0.000 1.047 459 K CA 1.531 57.727 56.287 -0.152 0.000 0.935 459 K CB 0.182 32.556 32.500 -0.211 0.000 0.728 459 K HN 0.306 nan 8.250 nan 0.000 0.452 460 N N -1.013 117.583 118.700 -0.174 0.000 2.463 460 N HA 0.002 4.739 4.740 -0.004 0.000 0.183 460 N C -0.141 174.940 175.510 -0.714 0.000 1.064 460 N CA 0.507 53.330 53.050 -0.379 0.000 0.879 460 N CB 0.665 38.998 38.487 -0.258 0.000 1.148 460 N HN 0.234 nan 8.380 nan 0.000 0.451 461 H N 0.050 119.095 119.070 -0.042 0.000 2.823 461 H HA 0.279 4.832 4.556 -0.004 0.000 0.222 461 H C 0.166 175.474 175.328 -0.033 0.000 1.414 461 H CA -0.175 55.852 56.048 -0.035 0.000 1.289 461 H CB 0.566 30.308 29.762 -0.033 0.000 1.970 461 H HN -0.021 nan 8.280 nan 0.000 0.517 462 R N 1.174 121.689 120.500 0.025 0.000 2.421 462 R HA -0.117 4.220 4.340 -0.004 0.000 0.208 462 R C 1.897 178.214 176.300 0.028 0.000 1.103 462 R CA 0.807 56.917 56.100 0.018 0.000 1.065 462 R CB 0.097 30.396 30.300 -0.001 0.000 0.839 462 R HN 0.650 nan 8.270 nan 0.000 0.480 463 E N -0.143 120.091 120.200 0.057 0.000 2.265 463 E HA -0.141 4.207 4.350 -0.004 0.000 0.196 463 E C -0.022 176.595 176.600 0.027 0.000 0.996 463 E CA 0.970 57.400 56.400 0.050 0.000 0.832 463 E CB 0.211 29.964 29.700 0.089 0.000 0.756 463 E HN 0.150 nan 8.360 nan 0.000 0.491 464 D N -1.285 119.129 120.400 0.024 0.000 3.158 464 D HA 0.376 5.013 4.640 -0.004 0.000 0.314 464 D C -0.564 175.732 176.300 -0.005 0.000 1.308 464 D CA -0.264 53.736 54.000 -0.001 0.000 1.001 464 D CB 0.987 41.775 40.800 -0.019 0.000 1.389 464 D HN 0.062 nan 8.370 nan 0.000 0.595 465 G N 0.495 109.283 108.800 -0.021 0.000 4.855 465 G HA2 0.335 4.293 3.960 -0.004 0.000 0.275 465 G HA3 0.335 4.293 3.960 -0.004 0.000 0.275 465 G C 0.700 175.570 174.900 -0.049 0.000 1.282 465 G CA -0.272 44.812 45.100 -0.027 0.000 0.930 465 G HN 0.332 nan 8.290 nan 0.000 0.575 466 I N 0.148 120.679 120.570 -0.065 0.000 2.916 466 I HA -0.112 4.055 4.170 -0.004 0.000 0.267 466 I C 2.468 178.505 176.117 -0.133 0.000 1.263 466 I CA 0.169 61.408 61.300 -0.101 0.000 1.471 466 I CB -0.014 37.912 38.000 -0.123 0.000 1.089 466 I HN 0.359 nan 8.210 nan 0.000 0.468 467 L N 1.399 122.551 121.223 -0.118 0.000 2.081 467 L HA -0.252 4.085 4.340 -0.004 0.000 0.212 467 L C 2.699 179.488 176.870 -0.136 0.000 1.080 467 L CA 2.623 57.374 54.840 -0.148 0.000 0.754 467 L CB -0.821 41.173 42.059 -0.109 0.000 0.893 467 L HN 0.481 nan 8.230 nan 0.000 0.433 468 T N -3.341 111.161 114.554 -0.087 0.000 2.812 468 T HA -0.223 4.125 4.350 -0.004 0.000 0.264 468 T C 1.975 176.641 174.700 -0.056 0.000 1.042 468 T CA 1.263 63.331 62.100 -0.054 0.000 1.140 468 T CB -0.470 68.381 68.868 -0.029 0.000 0.870 468 T HN 0.402 nan 8.240 nan 0.000 0.445 469 K N 0.072 120.425 120.400 -0.079 0.000 2.147 469 K HA 0.005 4.323 4.320 -0.004 0.000 0.205 469 K C 2.164 178.693 176.600 -0.117 0.000 1.049 469 K CA 0.789 57.026 56.287 -0.083 0.000 0.936 469 K CB -0.254 32.186 32.500 -0.099 0.000 0.722 469 K HN 0.253 nan 8.250 nan 0.000 0.446 470 L N 1.293 122.396 121.223 -0.200 0.000 2.044 470 L HA 0.002 4.339 4.340 -0.004 0.000 0.205 470 L C 1.944 178.719 176.870 -0.158 0.000 1.075 470 L CA 1.422 56.046 54.840 -0.360 0.000 0.747 470 L CB -0.251 41.443 42.059 -0.608 0.000 0.903 470 L HN 0.200 nan 8.230 nan 0.000 0.435 471 I N -1.779 118.746 120.570 -0.075 0.000 2.567 471 I HA -0.344 3.823 4.170 -0.004 0.000 0.257 471 I C 2.456 178.665 176.117 0.154 0.000 1.184 471 I CA 0.640 61.999 61.300 0.098 0.000 1.451 471 I CB -0.322 37.696 38.000 0.030 0.000 1.089 471 I HN 0.364 nan 8.210 nan 0.000 0.441 472 C N 0.897 120.247 119.300 0.083 0.000 2.422 472 C HA -0.124 4.334 4.460 -0.004 0.000 0.279 472 C C 2.731 177.814 174.990 0.156 0.000 1.305 472 C CA 0.790 59.865 59.018 0.096 0.000 1.757 472 C CB -0.754 27.014 27.740 0.045 0.000 1.962 472 C HN 0.376 nan 8.230 nan 0.000 0.499 473 K N 0.445 120.965 120.400 0.201 0.000 2.211 473 K HA -0.033 4.285 4.320 -0.004 0.000 0.203 473 K C 1.860 178.681 176.600 0.368 0.000 1.050 473 K CA 0.750 57.230 56.287 0.322 0.000 0.945 473 K CB -0.656 32.075 32.500 0.384 0.000 0.732 473 K HN 0.412 nan 8.250 nan 0.000 0.451 474 V N 1.369 121.504 119.914 0.369 0.000 2.324 474 V HA -0.270 3.848 4.120 -0.004 0.000 0.250 474 V C 2.562 178.765 176.094 0.181 0.000 1.060 474 V CA 2.259 64.730 62.300 0.286 0.000 1.042 474 V CB -0.614 31.397 31.823 0.314 0.000 0.650 474 V HN 0.384 nan 8.190 nan 0.000 0.450 475 S N -0.679 115.124 115.700 0.172 0.000 2.423 475 S HA -0.177 4.290 4.470 -0.004 0.000 0.231 475 S C 1.970 176.651 174.600 0.135 0.000 1.014 475 S CA 1.957 60.235 58.200 0.129 0.000 0.965 475 S CB -0.352 62.917 63.200 0.115 0.000 0.785 475 S HN 0.741 nan 8.310 nan 0.000 0.495 476 T N 2.347 117.007 114.554 0.177 0.000 2.857 476 T HA 0.110 4.458 4.350 -0.004 0.000 0.266 476 T C 1.712 176.421 174.700 0.014 0.000 1.048 476 T CA 0.987 63.207 62.100 0.201 0.000 1.139 476 T CB -0.313 68.756 68.868 0.335 0.000 0.874 476 T HN 0.298 nan 8.240 nan 0.000 0.455 477 L N 0.403 121.583 121.223 -0.071 0.000 2.083 477 L HA -0.062 4.276 4.340 -0.004 0.000 0.209 477 L C 2.931 179.733 176.870 -0.113 0.000 1.083 477 L CA 1.303 55.991 54.840 -0.254 0.000 0.752 477 L CB -0.345 41.630 42.059 -0.140 0.000 0.899 477 L HN 0.166 nan 8.230 nan 0.000 0.433 478 R N -0.528 119.968 120.500 -0.005 0.000 2.092 478 R HA -0.098 4.239 4.340 -0.004 0.000 0.231 478 R C 2.362 178.698 176.300 0.059 0.000 1.119 478 R CA 1.220 57.341 56.100 0.034 0.000 0.970 478 R CB -0.380 29.950 30.300 0.050 0.000 0.864 478 R HN 0.336 nan 8.270 nan 0.000 0.440 479 A N 1.068 123.943 122.820 0.092 0.000 1.929 479 A HA -0.113 4.204 4.320 -0.004 0.000 0.216 479 A C 2.032 179.730 177.584 0.191 0.000 1.176 479 A CA 0.779 52.923 52.037 0.178 0.000 0.628 479 A CB -0.331 18.828 19.000 0.264 0.000 0.816 479 A HN 0.177 nan 8.150 nan 0.000 0.444 480 L N -0.059 121.124 121.223 -0.067 0.000 2.017 480 L HA -0.164 4.173 4.340 -0.004 0.000 0.208 480 L C 2.421 179.281 176.870 -0.017 0.000 1.073 480 L CA 2.129 56.734 54.840 -0.391 0.000 0.745 480 L CB -0.853 40.562 42.059 -1.073 0.000 0.894 480 L HN 0.479 nan 8.230 nan 0.000 0.432 481 C N -0.361 118.956 119.300 0.028 0.000 2.432 481 C HA 0.018 4.475 4.460 -0.004 0.000 0.280 481 C C 2.720 177.797 174.990 0.146 0.000 1.353 481 C CA 0.388 59.492 59.018 0.142 0.000 1.766 481 C CB -1.941 25.870 27.740 0.119 0.000 1.924 481 C HN 0.742 nan 8.230 nan 0.000 0.509 482 G N 0.415 109.289 108.800 0.122 0.000 2.402 482 G HA2 -0.138 3.819 3.960 -0.004 0.000 0.216 482 G HA3 -0.138 3.819 3.960 -0.004 0.000 0.216 482 G C 1.846 176.811 174.900 0.108 0.000 1.162 482 G CA 0.202 45.370 45.100 0.113 0.000 0.777 482 G HN 0.499 nan 8.290 nan 0.000 0.539 483 R N -0.289 120.307 120.500 0.160 0.000 2.096 483 R HA -0.079 4.258 4.340 -0.004 0.000 0.235 483 R C 2.217 178.482 176.300 -0.057 0.000 1.127 483 R CA 1.161 57.343 56.100 0.136 0.000 0.968 483 R CB -0.921 29.581 30.300 0.338 0.000 0.861 483 R HN 0.584 nan 8.270 nan 0.000 0.440 484 H N 0.650 119.600 119.070 -0.200 0.000 2.319 484 H HA -0.106 4.448 4.556 -0.005 0.000 0.297 484 H C 1.268 176.480 175.328 -0.192 0.000 1.097 484 H CA 2.027 57.824 56.048 -0.419 0.000 1.285 484 H CB 0.228 29.836 29.762 -0.257 0.000 1.368 484 H HN 0.031 nan 8.280 nan 0.000 0.495 485 T N 0.630 115.067 114.554 -0.194 0.000 2.788 485 T HA -0.116 4.232 4.350 -0.004 0.000 0.268 485 T C 1.840 176.471 174.700 -0.115 0.000 1.044 485 T CA 1.579 63.571 62.100 -0.180 0.000 1.139 485 T CB -0.105 68.767 68.868 0.006 0.000 0.867 485 T HN 0.493 nan 8.240 nan 0.000 0.454 486 E N 0.322 120.485 120.200 -0.061 0.000 2.072 486 E HA -0.075 4.272 4.350 -0.004 0.000 0.190 486 E C 2.399 178.990 176.600 -0.016 0.000 0.982 486 E CA 0.706 57.096 56.400 -0.016 0.000 0.803 486 E CB 0.082 29.795 29.700 0.021 0.000 0.755 486 E HN 0.089 nan 8.360 nan 0.000 0.453 487 K N 0.666 121.045 120.400 -0.035 0.000 2.057 487 K HA -0.132 4.185 4.320 -0.004 0.000 0.207 487 K C 2.141 178.786 176.600 0.074 0.000 1.049 487 K CA 0.639 56.968 56.287 0.070 0.000 0.931 487 K CB -0.555 31.997 32.500 0.086 0.000 0.714 487 K HN 0.110 nan 8.250 nan 0.000 0.440 488 L N 0.681 121.899 121.223 -0.008 0.000 2.046 488 L HA -0.105 4.233 4.340 -0.004 0.000 0.208 488 L C 1.965 178.814 176.870 -0.036 0.000 1.077 488 L CA 1.627 56.440 54.840 -0.045 0.000 0.747 488 L CB -0.453 41.554 42.059 -0.086 0.000 0.896 488 L HN 0.033 nan 8.230 nan 0.000 0.432 489 M N -0.262 119.321 119.600 -0.029 0.000 2.159 489 M HA -0.076 4.401 4.480 -0.004 0.000 0.263 489 M C 2.426 178.709 176.300 -0.028 0.000 1.063 489 M CA 1.650 56.940 55.300 -0.017 0.000 1.110 489 M CB -1.944 30.651 32.600 -0.008 0.000 1.374 489 M HN 0.442 nan 8.290 nan 0.000 0.411 490 A N -0.787 122.025 122.820 -0.014 0.000 1.930 490 A HA -0.171 4.146 4.320 -0.004 0.000 0.217 490 A C 2.159 179.717 177.584 -0.043 0.000 1.175 490 A CA 1.196 53.224 52.037 -0.014 0.000 0.627 490 A CB -0.986 18.032 19.000 0.031 0.000 0.815 490 A HN 0.442 nan 8.150 nan 0.000 0.443 491 F N 0.538 120.336 119.950 -0.254 0.000 2.206 491 F HA -0.030 4.494 4.527 -0.004 0.000 0.298 491 F C 2.058 177.722 175.800 -0.228 0.000 1.090 491 F CA 1.913 59.698 58.000 -0.358 0.000 1.323 491 F CB -0.034 38.349 39.000 -1.029 0.000 1.028 491 F HN 0.175 nan 8.300 nan 0.000 0.492 492 K N 0.326 120.649 120.400 -0.128 0.000 2.362 492 K HA -0.026 4.291 4.320 -0.004 0.000 0.200 492 K C 1.930 178.407 176.600 -0.205 0.000 1.046 492 K CA 0.867 57.051 56.287 -0.170 0.000 0.952 492 K CB -0.204 32.257 32.500 -0.065 0.000 0.753 492 K HN 0.324 nan 8.250 nan 0.000 0.466 493 A N 0.505 123.211 122.820 -0.191 0.000 2.067 493 A HA 0.036 4.353 4.320 -0.004 0.000 0.217 493 A C 1.752 179.175 177.584 -0.268 0.000 1.156 493 A CA 0.749 52.678 52.037 -0.180 0.000 0.683 493 A CB -0.121 18.802 19.000 -0.128 0.000 0.808 493 A HN 0.318 nan 8.150 nan 0.000 0.455 494 I N -3.019 117.306 120.570 -0.408 0.000 3.708 494 I HA 0.042 4.210 4.170 -0.004 0.000 0.302 494 I C -0.024 175.544 176.117 -0.916 0.000 1.255 494 I CA 0.545 61.457 61.300 -0.646 0.000 1.362 494 I CB 0.418 37.956 38.000 -0.770 0.000 1.100 494 I HN 0.316 nan 8.210 nan 0.000 0.434 495 Y N 0.063 120.032 120.300 -0.551 0.000 2.473 495 Y HA 0.298 4.846 4.550 -0.004 0.000 0.345 495 Y C -1.911 173.764 175.900 -0.373 0.000 0.932 495 Y CA -1.737 56.058 58.100 -0.508 0.000 1.124 495 Y CB -0.142 37.820 38.460 -0.829 0.000 1.162 495 Y HN -0.023 nan 8.280 nan 0.000 0.629 496 P HA -0.136 nan 4.420 nan 0.000 0.216 496 P C 0.844 178.098 177.300 -0.076 0.000 1.150 496 P CA 1.633 64.658 63.100 -0.125 0.000 0.837 496 P CB 0.534 32.169 31.700 -0.107 0.000 0.786 497 D N -1.399 118.979 120.400 -0.037 0.000 2.234 497 D HA -0.042 4.595 4.640 -0.004 0.000 0.205 497 D C 1.940 178.278 176.300 0.063 0.000 0.962 497 D CA 0.465 54.468 54.000 0.005 0.000 0.855 497 D CB -0.448 40.367 40.800 0.025 0.000 0.951 497 D HN 0.019 nan 8.370 nan 0.000 0.500 498 I N 0.543 121.172 120.570 0.098 0.000 2.179 498 I HA -0.182 3.985 4.170 -0.004 0.000 0.242 498 I C 2.360 178.526 176.117 0.081 0.000 1.088 498 I CA 0.743 62.172 61.300 0.214 0.000 1.357 498 I CB -0.962 37.143 38.000 0.175 0.000 1.051 498 I HN -0.061 nan 8.210 nan 0.000 0.409 499 V N 0.957 120.752 119.914 -0.199 0.000 2.295 499 V HA -0.251 3.867 4.120 -0.004 0.000 0.246 499 V C 2.764 178.816 176.094 -0.071 0.000 1.049 499 V CA 1.926 63.951 62.300 -0.458 0.000 1.024 499 V CB -0.789 30.784 31.823 -0.417 0.000 0.648 499 V HN 0.394 nan 8.190 nan 0.000 0.447 500 R N -0.185 120.292 120.500 -0.038 0.000 2.066 500 R HA -0.071 4.266 4.340 -0.004 0.000 0.232 500 R C 2.169 178.459 176.300 -0.016 0.000 1.131 500 R CA 1.595 57.692 56.100 -0.006 0.000 0.955 500 R CB -0.149 30.137 30.300 -0.022 0.000 0.851 500 R HN 0.445 nan 8.270 nan 0.000 0.432 501 L N -0.986 120.186 121.223 -0.086 0.000 2.375 501 L HA 0.028 4.366 4.340 -0.004 0.000 0.215 501 L C 1.372 177.966 176.870 -0.459 0.000 1.108 501 L CA 0.467 55.124 54.840 -0.305 0.000 0.830 501 L CB 0.001 41.780 42.059 -0.467 0.000 0.959 501 L HN 0.332 nan 8.230 nan 0.000 0.457 502 H N -2.213 116.972 119.070 0.192 0.000 3.170 502 H HA 0.239 4.792 4.556 -0.004 0.000 0.264 502 H C -0.143 175.405 175.328 0.367 0.000 1.113 502 H CA -0.377 55.816 56.048 0.242 0.000 1.194 502 H CB 0.780 30.681 29.762 0.230 0.000 1.553 502 H HN 0.024 nan 8.280 nan 0.000 0.538 503 F N 2.827 122.866 119.950 0.148 0.000 2.375 503 F HA 0.323 4.847 4.527 -0.005 0.000 0.333 503 F C -1.741 174.121 175.800 0.102 0.000 1.104 503 F CA -3.190 54.877 58.000 0.112 0.000 1.149 503 F CB 0.456 39.546 39.000 0.150 0.000 1.190 503 F HN -0.123 nan 8.300 nan 0.000 0.533 504 P HA 0.114 nan 4.420 nan 0.000 0.268 504 P C -2.177 175.248 177.300 0.208 0.000 1.204 504 P CA -0.922 62.260 63.100 0.137 0.000 0.768 504 P CB 0.331 32.078 31.700 0.079 0.000 0.842 505 P HA -0.175 nan 4.420 nan 0.000 0.216 505 P C 1.406 178.776 177.300 0.116 0.000 1.150 505 P CA 0.852 64.026 63.100 0.123 0.000 0.843 505 P CB -0.097 31.646 31.700 0.071 0.000 0.787 506 L N -1.892 119.392 121.223 0.101 0.000 2.093 506 L HA -0.143 4.194 4.340 -0.004 0.000 0.208 506 L C 2.350 179.262 176.870 0.071 0.000 1.085 506 L CA 1.655 56.529 54.840 0.057 0.000 0.755 506 L CB -1.379 40.702 42.059 0.036 0.000 0.904 506 L HN -0.085 nan 8.230 nan 0.000 0.435 507 Y N 0.221 120.566 120.300 0.075 0.000 2.181 507 Y HA -0.251 4.296 4.550 -0.004 0.000 0.288 507 Y C 2.456 178.489 175.900 0.221 0.000 1.146 507 Y CA 1.974 60.197 58.100 0.205 0.000 1.164 507 Y CB -0.022 38.633 38.460 0.325 0.000 0.982 507 Y HN 0.138 nan 8.280 nan 0.000 0.515 508 K N 0.136 120.776 120.400 0.400 0.000 2.032 508 K HA -0.224 4.094 4.320 -0.004 0.000 0.209 508 K C 1.947 178.598 176.600 0.085 0.000 1.048 508 K CA 2.032 58.482 56.287 0.271 0.000 0.927 508 K CB -0.239 32.401 32.500 0.234 0.000 0.712 508 K HN 0.484 nan 8.250 nan 0.000 0.441 509 E N 0.668 120.880 120.200 0.021 0.000 2.110 509 E HA -0.154 4.193 4.350 -0.004 0.000 0.193 509 E C 2.003 178.515 176.600 -0.148 0.000 0.988 509 E CA 0.888 57.260 56.400 -0.046 0.000 0.804 509 E CB 0.000 29.674 29.700 -0.044 0.000 0.745 509 E HN 0.253 nan 8.360 nan 0.000 0.458 510 L N -0.613 120.408 121.223 -0.337 0.000 2.270 510 L HA 0.075 4.412 4.340 -0.004 0.000 0.210 510 L C 0.654 177.124 176.870 -0.667 0.000 1.104 510 L CA 0.387 54.827 54.840 -0.667 0.000 0.804 510 L CB 0.127 41.438 42.059 -1.246 0.000 0.937 510 L HN -0.007 nan 8.230 nan 0.000 0.450 511 F N 0.000 119.902 119.950 -0.081 0.000 2.286 511 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 511 F CA 0.000 57.944 58.000 -0.093 0.000 1.383 511 F CB 0.000 38.843 39.000 -0.261 0.000 1.145 511 F HN 0.000 nan 8.300 nan 0.000 0.574