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 1xsl_1_I DATA FIRST_RESID 250 DATA SEQUENCE TNHNLHITEK LEVLAKAYSV QGDKWRALGY AKAINALKSF HKPVTSYQEA DATA SEQUENCE CSIPGIGKRM AEKIIEILES GHLRKLDHIS ESVPVLELFS NIWGAGTKTA DATA SEQUENCE QMWYQQGFRS LEDIRSQASL TTQQAIGLKH YSDFLERMPR EEATEIEQTV DATA SEQUENCE QKAAQAFNSG LLCVACGSYR RGKATCGDVD VLITHPDGRS HRGIFSRLLD DATA SEQUENCE SLRQEGFLTD DLVSQEENGQ QQKYLGVCRL PGPGRRHRRL DIIVVPYSEF DATA SEQUENCE ACALLYFTGS AHFNRSMRAL AKTKGMSLSE HALSTAVVRN THGCKVGPGR DATA SEQUENCE VLPTPTEKDV FRLLGLPYRE PAERDW 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 250 T HA 0.000 nan 4.350 nan 0.000 0.228 250 T C 0.000 174.499 174.700 -0.335 0.000 1.109 250 T CA 0.000 61.979 62.100 -0.202 0.000 1.349 250 T CB 0.000 68.712 68.868 -0.261 0.000 0.612 251 N N 1.675 120.244 118.700 -0.217 0.000 2.415 251 N HA 0.252 4.991 4.740 -0.001 0.000 0.246 251 N C 0.318 175.708 175.510 -0.199 0.000 1.078 251 N CA -0.274 52.700 53.050 -0.128 0.000 0.942 251 N CB 0.277 38.766 38.487 0.003 0.000 1.140 251 N HN 0.622 nan 8.380 nan 0.000 0.501 252 H N 2.728 121.843 119.070 0.075 0.000 2.538 252 H HA 0.246 4.801 4.556 -0.001 0.000 0.286 252 H C -0.248 175.116 175.328 0.060 0.000 1.035 252 H CA 0.089 56.169 56.048 0.055 0.000 1.169 252 H CB 0.134 29.917 29.762 0.034 0.000 1.417 252 H HN 0.550 nan 8.280 nan 0.000 0.567 253 N N 0.572 119.344 118.700 0.120 0.000 2.577 253 N HA 0.000 4.740 4.740 -0.001 0.000 0.285 253 N C 1.136 176.674 175.510 0.047 0.000 1.658 253 N CA 0.043 53.145 53.050 0.088 0.000 0.865 253 N CB 0.701 39.241 38.487 0.089 0.000 1.419 253 N HN 0.219 nan 8.380 nan 0.000 0.495 254 L N 1.071 122.320 121.223 0.042 0.000 2.083 254 L HA -0.211 4.129 4.340 -0.001 0.000 0.209 254 L C 2.689 179.574 176.870 0.026 0.000 1.083 254 L CA 2.069 56.926 54.840 0.028 0.000 0.752 254 L CB -0.242 41.833 42.059 0.027 0.000 0.899 254 L HN 0.523 nan 8.230 nan 0.000 0.433 255 H N -0.571 118.518 119.070 0.031 0.000 2.457 255 H HA -0.133 4.422 4.556 -0.001 0.000 0.297 255 H C 1.897 177.239 175.328 0.024 0.000 1.092 255 H CA 2.181 58.245 56.048 0.027 0.000 1.309 255 H CB -0.694 29.086 29.762 0.031 0.000 1.382 255 H HN 0.549 nan 8.280 nan 0.000 0.535 256 I N 0.029 120.612 120.570 0.022 0.000 2.681 256 I HA -0.120 4.049 4.170 -0.001 0.000 0.247 256 I C 3.102 179.227 176.117 0.012 0.000 1.091 256 I CA 1.278 62.587 61.300 0.016 0.000 1.442 256 I CB -0.292 37.712 38.000 0.007 0.000 1.219 256 I HN 0.592 nan 8.210 nan 0.000 0.451 257 T N -0.158 114.397 114.554 0.001 0.000 2.737 257 T HA -0.271 4.078 4.350 -0.001 0.000 0.269 257 T C 1.617 176.321 174.700 0.006 0.000 1.040 257 T CA 1.777 63.871 62.100 -0.010 0.000 1.142 257 T CB -0.777 68.073 68.868 -0.030 0.000 0.861 257 T HN 0.617 nan 8.240 nan 0.000 0.456 258 E N 1.563 121.770 120.200 0.011 0.000 2.204 258 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 258 E C 2.112 178.722 176.600 0.016 0.000 0.990 258 E CA 0.952 57.361 56.400 0.014 0.000 0.821 258 E CB -0.273 29.436 29.700 0.015 0.000 0.750 258 E HN 0.548 nan 8.360 nan 0.000 0.477 259 K N 0.515 120.929 120.400 0.022 0.000 2.137 259 K HA 0.088 4.407 4.320 -0.001 0.000 0.202 259 K C 2.250 178.878 176.600 0.048 0.000 1.052 259 K CA 0.688 56.991 56.287 0.027 0.000 0.961 259 K CB 0.050 32.568 32.500 0.030 0.000 0.741 259 K HN 0.138 nan 8.250 nan 0.000 0.452 260 L N 1.222 122.489 121.223 0.073 0.000 2.141 260 L HA -0.133 4.207 4.340 -0.001 0.000 0.209 260 L C 2.123 179.069 176.870 0.126 0.000 1.094 260 L CA 1.168 56.101 54.840 0.156 0.000 0.763 260 L CB -0.366 41.784 42.059 0.152 0.000 0.908 260 L HN 0.223 nan 8.230 nan 0.000 0.437 261 E N -0.057 120.177 120.200 0.058 0.000 2.051 261 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 261 E C 2.306 178.902 176.600 -0.007 0.000 0.991 261 E CA 1.292 57.709 56.400 0.028 0.000 0.799 261 E CB -0.144 29.564 29.700 0.014 0.000 0.748 261 E HN 0.244 nan 8.360 nan 0.000 0.449 262 V N 1.425 121.328 119.914 -0.017 0.000 2.392 262 V HA -0.243 3.876 4.120 -0.001 0.000 0.249 262 V C 2.245 178.274 176.094 -0.110 0.000 1.059 262 V CA 1.366 63.636 62.300 -0.051 0.000 1.051 262 V CB -0.314 31.483 31.823 -0.043 0.000 0.658 262 V HN 0.213 nan 8.190 nan 0.000 0.455 263 L N 0.278 121.430 121.223 -0.118 0.000 2.131 263 L HA 0.119 4.459 4.340 -0.001 0.000 0.206 263 L C 2.403 179.056 176.870 -0.363 0.000 1.087 263 L CA 2.028 56.707 54.840 -0.268 0.000 0.767 263 L CB -0.861 41.096 42.059 -0.171 0.000 0.917 263 L HN 0.206 nan 8.230 nan 0.000 0.441 264 A N -0.615 122.077 122.820 -0.213 0.000 1.898 264 A HA -0.248 4.071 4.320 -0.001 0.000 0.216 264 A C 2.432 179.969 177.584 -0.079 0.000 1.181 264 A CA 1.867 53.821 52.037 -0.138 0.000 0.620 264 A CB -0.535 18.485 19.000 0.032 0.000 0.819 264 A HN 0.445 nan 8.150 nan 0.000 0.442 265 K N -0.358 119.993 120.400 -0.082 0.000 2.148 265 K HA -0.011 4.309 4.320 -0.001 0.000 0.204 265 K C 2.102 178.634 176.600 -0.113 0.000 1.050 265 K CA 1.006 57.252 56.287 -0.068 0.000 0.942 265 K CB -0.282 32.187 32.500 -0.051 0.000 0.724 265 K HN 0.372 nan 8.250 nan 0.000 0.446 266 A N 0.422 123.122 122.820 -0.200 0.000 1.858 266 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 266 A C 1.833 179.263 177.584 -0.257 0.000 1.190 266 A CA 1.336 53.208 52.037 -0.275 0.000 0.617 266 A CB -0.915 17.832 19.000 -0.421 0.000 0.827 266 A HN 0.392 nan 8.150 nan 0.000 0.443 267 Y N 0.124 120.314 120.300 -0.182 0.000 2.274 267 Y HA -0.123 4.426 4.550 -0.001 0.000 0.290 267 Y C 3.114 178.932 175.900 -0.137 0.000 1.145 267 Y CA 0.967 58.967 58.100 -0.167 0.000 1.203 267 Y CB -0.679 37.649 38.460 -0.220 0.000 0.984 267 Y HN 0.359 nan 8.280 nan 0.000 0.533 268 S N -0.167 115.541 115.700 0.013 0.000 2.338 268 S HA -0.153 4.317 4.470 -0.001 0.000 0.218 268 S C 2.293 176.860 174.600 -0.056 0.000 1.032 268 S CA 1.603 59.783 58.200 -0.033 0.000 0.999 268 S CB -0.866 62.313 63.200 -0.036 0.000 0.905 268 S HN 0.315 nan 8.310 nan 0.000 0.439 269 V N 0.401 120.278 119.914 -0.061 0.000 2.720 269 V HA -0.103 4.016 4.120 -0.001 0.000 0.256 269 V C 1.870 177.921 176.094 -0.072 0.000 1.082 269 V CA 1.858 64.120 62.300 -0.064 0.000 1.101 269 V CB -1.129 30.651 31.823 -0.071 0.000 0.693 269 V HN 0.543 nan 8.190 nan 0.000 0.479 270 Q N 0.885 120.643 119.800 -0.070 0.000 2.444 270 Q HA 0.296 4.636 4.340 -0.001 0.000 0.206 270 Q C 1.794 177.764 176.000 -0.051 0.000 0.948 270 Q CA 0.636 56.401 55.803 -0.063 0.000 0.946 270 Q CB 0.397 29.106 28.738 -0.048 0.000 1.027 270 Q HN 0.939 nan 8.270 nan 0.000 0.513 271 G N 1.563 110.324 108.800 -0.064 0.000 2.175 271 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.244 271 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.244 271 G C 0.055 174.889 174.900 -0.111 0.000 0.982 271 G CA 0.140 45.183 45.100 -0.094 0.000 0.641 271 G HN 0.352 nan 8.290 nan 0.000 0.527 272 D N 1.427 121.791 120.400 -0.059 0.000 2.801 272 D HA 0.479 5.118 4.640 -0.001 0.000 0.232 272 D C 1.980 178.204 176.300 -0.126 0.000 1.128 272 D CA 1.067 55.029 54.000 -0.065 0.000 1.003 272 D CB -0.192 40.614 40.800 0.010 0.000 1.110 272 D HN 0.668 nan 8.370 nan 0.000 0.477 273 K N 0.748 120.980 120.400 -0.279 0.000 2.015 273 K HA -0.220 4.100 4.320 -0.001 0.000 0.216 273 K C 1.947 178.374 176.600 -0.288 0.000 1.052 273 K CA 1.780 57.815 56.287 -0.420 0.000 0.937 273 K CB -1.572 30.443 32.500 -0.808 0.000 0.719 273 K HN 0.548 nan 8.250 nan 0.000 0.446 274 W N 0.069 121.357 121.300 -0.019 0.000 2.358 274 W HA -0.095 4.565 4.660 -0.001 0.000 0.303 274 W C 2.696 179.201 176.519 -0.023 0.000 1.208 274 W CA 0.938 58.271 57.345 -0.020 0.000 1.274 274 W CB 0.017 29.460 29.460 -0.028 0.000 1.138 274 W HN 0.378 nan 8.180 nan 0.000 0.515 275 R N 1.155 121.738 120.500 0.138 0.000 2.081 275 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 275 R C 2.260 178.623 176.300 0.104 0.000 1.131 275 R CA 1.840 57.956 56.100 0.028 0.000 0.960 275 R CB -0.666 29.483 30.300 -0.252 0.000 0.856 275 R HN 0.102 nan 8.270 nan 0.000 0.436 276 A N 1.190 124.040 122.820 0.050 0.000 1.978 276 A HA -0.156 4.164 4.320 -0.001 0.000 0.220 276 A C 2.022 179.701 177.584 0.159 0.000 1.170 276 A CA 1.244 53.336 52.037 0.092 0.000 0.636 276 A CB -0.520 18.502 19.000 0.038 0.000 0.810 276 A HN 0.420 nan 8.150 nan 0.000 0.448 277 L N 0.015 121.340 121.223 0.169 0.000 2.027 277 L HA 0.044 4.383 4.340 -0.001 0.000 0.206 277 L C 2.397 179.360 176.870 0.154 0.000 1.074 277 L CA 2.301 57.257 54.840 0.192 0.000 0.745 277 L CB -1.240 40.995 42.059 0.292 0.000 0.898 277 L HN 0.280 nan 8.230 nan 0.000 0.433 278 G N -1.526 107.364 108.800 0.150 0.000 2.469 278 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.219 278 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.219 278 G C 1.427 176.338 174.900 0.019 0.000 1.150 278 G CA 1.229 46.364 45.100 0.058 0.000 0.763 278 G HN 0.466 nan 8.290 nan 0.000 0.561 279 Y N 1.195 121.484 120.300 -0.019 0.000 2.145 279 Y HA 0.037 4.587 4.550 -0.000 0.000 0.286 279 Y C 3.177 179.040 175.900 -0.061 0.000 1.145 279 Y CA 0.961 59.047 58.100 -0.022 0.000 1.148 279 Y CB -0.521 37.960 38.460 0.035 0.000 0.981 279 Y HN 0.262 nan 8.280 nan 0.000 0.507 280 A N 0.058 122.951 122.820 0.122 0.000 1.940 280 A HA -0.221 4.099 4.320 -0.001 0.000 0.219 280 A C 2.187 179.668 177.584 -0.172 0.000 1.176 280 A CA 1.897 53.924 52.037 -0.016 0.000 0.631 280 A CB -0.492 18.560 19.000 0.088 0.000 0.814 280 A HN 0.403 nan 8.150 nan 0.000 0.446 281 K N -0.591 119.745 120.400 -0.107 0.000 2.155 281 K HA 0.042 4.361 4.320 -0.001 0.000 0.203 281 K C 2.306 178.784 176.600 -0.203 0.000 1.052 281 K CA 0.856 57.046 56.287 -0.161 0.000 0.948 281 K CB -0.242 32.211 32.500 -0.079 0.000 0.728 281 K HN 0.448 nan 8.250 nan 0.000 0.448 282 A N 1.675 124.388 122.820 -0.179 0.000 1.873 282 A HA -0.135 4.184 4.320 -0.001 0.000 0.215 282 A C 2.091 179.541 177.584 -0.223 0.000 1.186 282 A CA 1.193 53.106 52.037 -0.206 0.000 0.616 282 A CB -0.542 18.315 19.000 -0.238 0.000 0.823 282 A HN 0.147 nan 8.150 nan 0.000 0.442 283 I N 0.162 120.602 120.570 -0.217 0.000 2.179 283 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 283 I C 2.099 177.971 176.117 -0.409 0.000 1.088 283 I CA 1.290 62.444 61.300 -0.243 0.000 1.357 283 I CB -0.551 37.332 38.000 -0.195 0.000 1.051 283 I HN 0.309 nan 8.210 nan 0.000 0.409 284 N N 1.229 119.564 118.700 -0.609 0.000 2.166 284 N HA -0.131 4.609 4.740 -0.001 0.000 0.186 284 N C 1.921 177.093 175.510 -0.563 0.000 1.019 284 N CA 1.631 54.043 53.050 -1.063 0.000 0.856 284 N CB -0.383 37.329 38.487 -1.293 0.000 0.993 284 N HN 0.369 nan 8.380 nan 0.000 0.426 285 A N 1.250 123.880 122.820 -0.318 0.000 1.902 285 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 285 A C 2.413 179.937 177.584 -0.100 0.000 1.181 285 A CA 0.889 52.839 52.037 -0.146 0.000 0.623 285 A CB -0.706 18.197 19.000 -0.162 0.000 0.818 285 A HN 0.198 nan 8.150 nan 0.000 0.443 286 L N -0.809 120.323 121.223 -0.152 0.000 2.056 286 L HA -0.190 4.149 4.340 -0.001 0.000 0.207 286 L C 2.612 179.506 176.870 0.041 0.000 1.078 286 L CA 1.630 56.419 54.840 -0.086 0.000 0.749 286 L CB -0.388 41.606 42.059 -0.108 0.000 0.901 286 L HN 0.357 nan 8.230 nan 0.000 0.433 287 K N -0.024 120.364 120.400 -0.020 0.000 2.032 287 K HA -0.140 4.179 4.320 -0.001 0.000 0.209 287 K C 1.841 178.595 176.600 0.256 0.000 1.048 287 K CA 1.805 58.146 56.287 0.090 0.000 0.927 287 K CB -0.212 32.292 32.500 0.006 0.000 0.712 287 K HN 0.336 nan 8.250 nan 0.000 0.441 288 S N 0.249 116.150 115.700 0.335 0.000 2.710 288 S HA 0.078 4.547 4.470 -0.001 0.000 0.224 288 S C 0.201 175.009 174.600 0.347 0.000 0.948 288 S CA -0.565 57.867 58.200 0.385 0.000 0.949 288 S CB -0.613 62.898 63.200 0.519 0.000 0.778 288 S HN 0.167 nan 8.310 nan 0.000 0.498 289 F N 3.479 123.494 119.950 0.109 0.000 2.412 289 F HA 0.268 4.794 4.527 -0.001 0.000 0.348 289 F C 1.801 177.660 175.800 0.098 0.000 1.102 289 F CA -0.998 57.026 58.000 0.041 0.000 1.196 289 F CB 0.837 39.808 39.000 -0.048 0.000 1.144 289 F HN 0.348 nan 8.300 nan 0.000 0.541 290 H N 2.338 121.216 119.070 -0.320 0.000 2.561 290 H HA 0.097 4.652 4.556 -0.001 0.000 0.278 290 H C -0.577 174.548 175.328 -0.338 0.000 1.014 290 H CA 0.811 56.716 56.048 -0.238 0.000 1.211 290 H CB -0.247 29.354 29.762 -0.269 0.000 1.365 290 H HN 0.499 nan 8.280 nan 0.000 0.594 291 K N -2.097 117.865 120.400 -0.731 0.000 2.571 291 K HA 0.521 4.841 4.320 -0.001 0.000 0.289 291 K C -3.492 173.027 176.600 -0.136 0.000 1.028 291 K CA -2.414 53.596 56.287 -0.462 0.000 0.895 291 K CB 1.227 33.470 32.500 -0.428 0.000 1.534 291 K HN -0.194 nan 8.250 nan 0.000 0.421 292 P HA 0.093 nan 4.420 nan 0.000 0.275 292 P C -0.831 176.554 177.300 0.142 0.000 1.228 292 P CA -0.606 62.557 63.100 0.104 0.000 0.786 292 P CB 0.768 32.505 31.700 0.061 0.000 0.927 293 V N 2.944 122.954 119.914 0.160 0.000 2.432 293 V HA 0.141 4.261 4.120 -0.001 0.000 0.271 293 V C 1.328 177.464 176.094 0.070 0.000 1.046 293 V CA 0.501 62.874 62.300 0.122 0.000 0.945 293 V CB 0.446 32.280 31.823 0.018 0.000 0.992 293 V HN 0.744 nan 8.190 nan 0.000 0.471 294 T N -0.517 114.078 114.554 0.068 0.000 3.085 294 T HA 0.320 4.669 4.350 -0.001 0.000 0.264 294 T C 0.300 175.031 174.700 0.052 0.000 1.019 294 T CA 0.267 62.398 62.100 0.052 0.000 0.910 294 T CB 0.038 68.934 68.868 0.047 0.000 1.059 294 T HN 0.778 nan 8.240 nan 0.000 0.542 295 S N -0.756 114.975 115.700 0.052 0.000 2.567 295 S HA 0.421 4.890 4.470 -0.001 0.000 0.270 295 S C 0.019 174.667 174.600 0.081 0.000 1.152 295 S CA -0.935 57.308 58.200 0.073 0.000 0.835 295 S CB 0.861 64.104 63.200 0.071 0.000 1.115 295 S HN 0.024 nan 8.310 nan 0.000 0.459 296 Y N 1.519 121.811 120.300 -0.014 0.000 2.097 296 Y HA -0.210 4.339 4.550 -0.001 0.000 0.282 296 Y C 2.736 178.618 175.900 -0.030 0.000 1.152 296 Y CA 2.633 60.718 58.100 -0.025 0.000 1.136 296 Y CB -0.270 38.179 38.460 -0.019 0.000 0.975 296 Y HN 0.936 nan 8.280 nan 0.000 0.498 297 Q N 0.138 120.023 119.800 0.140 0.000 2.096 297 Q HA -0.291 4.048 4.340 -0.001 0.000 0.204 297 Q C 2.294 178.273 176.000 -0.035 0.000 0.982 297 Q CA 2.112 57.943 55.803 0.046 0.000 0.850 297 Q CB -0.363 28.426 28.738 0.085 0.000 0.901 297 Q HN 0.712 nan 8.270 nan 0.000 0.422 298 E N -0.555 119.637 120.200 -0.014 0.000 2.106 298 E HA -0.188 4.162 4.350 -0.001 0.000 0.192 298 E C 1.809 178.331 176.600 -0.130 0.000 0.984 298 E CA 0.896 57.284 56.400 -0.020 0.000 0.806 298 E CB -0.160 29.566 29.700 0.044 0.000 0.750 298 E HN 0.498 nan 8.360 nan 0.000 0.458 299 A N 0.514 123.227 122.820 -0.178 0.000 1.902 299 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 299 A C 2.408 179.811 177.584 -0.301 0.000 1.181 299 A CA 1.391 53.264 52.037 -0.274 0.000 0.623 299 A CB -0.919 17.919 19.000 -0.271 0.000 0.818 299 A HN 0.526 nan 8.150 nan 0.000 0.443 300 C N 0.422 119.538 119.300 -0.306 0.000 2.422 300 C HA -0.042 4.417 4.460 -0.001 0.000 0.286 300 C C 3.171 178.058 174.990 -0.172 0.000 1.412 300 C CA 1.268 60.127 59.018 -0.265 0.000 1.786 300 C CB -1.408 26.176 27.740 -0.259 0.000 1.835 300 C HN 0.790 nan 8.230 nan 0.000 0.533 301 S N -0.026 115.587 115.700 -0.146 0.000 2.496 301 S HA 0.158 4.628 4.470 -0.001 0.000 0.224 301 S C 0.416 174.946 174.600 -0.116 0.000 0.996 301 S CA 0.342 58.488 58.200 -0.090 0.000 0.927 301 S CB -0.490 62.692 63.200 -0.029 0.000 0.774 301 S HN 0.608 nan 8.310 nan 0.000 0.524 302 I N 3.174 123.615 120.570 -0.215 0.000 2.396 302 I HA 0.313 4.482 4.170 -0.001 0.000 0.289 302 I C -2.525 173.485 176.117 -0.177 0.000 1.056 302 I CA -2.515 58.634 61.300 -0.252 0.000 1.365 302 I CB 0.752 38.474 38.000 -0.464 0.000 1.407 302 I HN -0.038 nan 8.210 nan 0.000 0.509 303 P HA 0.076 nan 4.420 nan 0.000 0.265 303 P C 0.780 178.011 177.300 -0.115 0.000 1.193 303 P CA 0.537 63.582 63.100 -0.091 0.000 0.765 303 P CB 0.700 32.371 31.700 -0.048 0.000 0.823 304 G N 2.134 110.865 108.800 -0.115 0.000 2.175 304 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.244 304 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.244 304 G C 0.002 174.803 174.900 -0.166 0.000 0.982 304 G CA -0.373 44.650 45.100 -0.129 0.000 0.641 304 G HN 0.493 nan 8.290 nan 0.000 0.527 305 I N 1.411 121.872 120.570 -0.181 0.000 2.439 305 I HA 0.570 4.739 4.170 -0.001 0.000 0.283 305 I C 0.830 176.825 176.117 -0.203 0.000 1.023 305 I CA -0.414 60.758 61.300 -0.214 0.000 1.100 305 I CB 1.566 39.415 38.000 -0.251 0.000 1.238 305 I HN 0.162 nan 8.210 nan 0.000 0.445 306 G N 4.086 112.772 108.800 -0.190 0.000 2.552 306 G HA2 0.360 4.319 3.960 -0.001 0.000 0.318 306 G HA3 0.360 4.319 3.960 -0.001 0.000 0.318 306 G C 0.525 175.315 174.900 -0.184 0.000 1.240 306 G CA -0.469 44.533 45.100 -0.164 0.000 1.002 306 G HN 0.582 nan 8.290 nan 0.000 0.493 307 K N -0.558 119.765 120.400 -0.129 0.000 2.032 307 K HA -0.185 4.134 4.320 -0.001 0.000 0.218 307 K C 2.693 179.270 176.600 -0.038 0.000 1.054 307 K CA 1.521 57.764 56.287 -0.073 0.000 0.941 307 K CB -0.131 32.397 32.500 0.047 0.000 0.720 307 K HN 0.199 nan 8.250 nan 0.000 0.449 308 R N 0.354 120.832 120.500 -0.036 0.000 2.103 308 R HA -0.141 4.198 4.340 -0.001 0.000 0.242 308 R C 2.216 178.477 176.300 -0.065 0.000 1.142 308 R CA 1.450 57.535 56.100 -0.025 0.000 0.960 308 R CB -0.561 29.715 30.300 -0.040 0.000 0.858 308 R HN 0.280 nan 8.270 nan 0.000 0.439 309 M N 0.184 119.696 119.600 -0.147 0.000 2.349 309 M HA 0.086 4.565 4.480 -0.001 0.000 0.266 309 M C 1.923 178.127 176.300 -0.160 0.000 1.076 309 M CA 1.220 56.400 55.300 -0.200 0.000 1.126 309 M CB -0.203 32.231 32.600 -0.275 0.000 1.392 309 M HN 0.114 nan 8.290 nan 0.000 0.440 310 A N -0.550 122.148 122.820 -0.202 0.000 1.969 310 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 310 A C 1.995 179.578 177.584 -0.002 0.000 1.169 310 A CA 1.650 53.520 52.037 -0.280 0.000 0.635 310 A CB -0.692 17.838 19.000 -0.783 0.000 0.810 310 A HN 0.615 nan 8.150 nan 0.000 0.445 311 E N -0.070 120.220 120.200 0.150 0.000 2.077 311 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 311 E C 2.012 178.680 176.600 0.115 0.000 0.989 311 E CA 1.372 57.912 56.400 0.233 0.000 0.800 311 E CB -0.109 29.693 29.700 0.170 0.000 0.746 311 E HN 0.588 nan 8.360 nan 0.000 0.452 312 K N 0.536 120.972 120.400 0.059 0.000 2.001 312 K HA -0.105 4.215 4.320 -0.001 0.000 0.208 312 K C 2.163 178.786 176.600 0.038 0.000 1.048 312 K CA 1.064 57.381 56.287 0.051 0.000 0.932 312 K CB -0.140 32.385 32.500 0.042 0.000 0.715 312 K HN 0.068 nan 8.250 nan 0.000 0.437 313 I N 0.713 121.286 120.570 0.004 0.000 2.194 313 I HA -0.293 3.877 4.170 -0.001 0.000 0.246 313 I C 2.294 178.430 176.117 0.032 0.000 1.093 313 I CA 0.938 62.235 61.300 -0.004 0.000 1.355 313 I CB -0.152 37.814 38.000 -0.056 0.000 1.046 313 I HN 0.138 nan 8.210 nan 0.000 0.413 314 I N 0.517 121.132 120.570 0.074 0.000 2.546 314 I HA -0.221 3.949 4.170 -0.001 0.000 0.255 314 I C 2.359 178.516 176.117 0.067 0.000 1.163 314 I CA 1.419 62.776 61.300 0.096 0.000 1.457 314 I CB -0.429 37.681 38.000 0.184 0.000 1.092 314 I HN 0.218 nan 8.210 nan 0.000 0.434 315 E N 0.430 120.668 120.200 0.062 0.000 2.072 315 E HA -0.187 4.163 4.350 -0.001 0.000 0.190 315 E C 2.323 178.947 176.600 0.040 0.000 0.982 315 E CA 1.213 57.642 56.400 0.047 0.000 0.803 315 E CB -0.111 29.619 29.700 0.051 0.000 0.755 315 E HN 0.523 nan 8.360 nan 0.000 0.453 316 I N 0.785 121.379 120.570 0.040 0.000 2.286 316 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 316 I C 2.334 178.469 176.117 0.030 0.000 1.115 316 I CA 0.465 61.785 61.300 0.033 0.000 1.392 316 I CB -0.055 37.964 38.000 0.031 0.000 1.065 316 I HN 0.224 nan 8.210 nan 0.000 0.418 317 L N 0.331 121.574 121.223 0.033 0.000 2.478 317 L HA -0.059 4.280 4.340 -0.001 0.000 0.223 317 L C 1.685 178.573 176.870 0.030 0.000 1.140 317 L CA 1.703 56.563 54.840 0.033 0.000 0.842 317 L CB -0.462 41.619 42.059 0.037 0.000 0.953 317 L HN 0.194 nan 8.230 nan 0.000 0.452 318 E N -2.470 117.748 120.200 0.030 0.000 2.583 318 E HA 0.137 4.487 4.350 -0.001 0.000 0.213 318 E C 1.043 177.655 176.600 0.020 0.000 0.989 318 E CA 0.682 57.097 56.400 0.024 0.000 0.991 318 E CB 0.438 30.152 29.700 0.023 0.000 1.040 318 E HN 0.484 nan 8.360 nan 0.000 0.481 319 S N -2.228 113.485 115.700 0.022 0.000 2.648 319 S HA 0.241 4.710 4.470 -0.001 0.000 0.270 319 S C 1.525 176.135 174.600 0.017 0.000 1.034 319 S CA 0.333 58.544 58.200 0.018 0.000 1.376 319 S CB 0.657 63.869 63.200 0.020 0.000 1.227 319 S HN 0.260 nan 8.310 nan 0.000 0.676 320 G N 0.453 109.264 108.800 0.019 0.000 2.353 320 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.258 320 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.258 320 G C 0.291 175.201 174.900 0.016 0.000 1.013 320 G CA 1.030 46.140 45.100 0.017 0.000 0.622 320 G HN 1.693 nan 8.290 nan 0.000 0.535 321 H N -1.301 117.779 119.070 0.016 0.000 2.737 321 H HA 0.928 5.484 4.556 -0.001 0.000 0.358 321 H C -0.384 174.957 175.328 0.022 0.000 1.187 321 H CA -0.302 55.754 56.048 0.013 0.000 1.221 321 H CB 1.753 31.518 29.762 0.005 0.000 1.799 321 H HN 1.026 nan 8.280 nan 0.000 0.568 322 L N 1.829 123.064 121.223 0.021 0.000 2.417 322 L HA 0.527 4.867 4.340 -0.001 0.000 0.259 322 L C 1.836 178.729 176.870 0.039 0.000 1.023 322 L CA 0.272 55.135 54.840 0.037 0.000 0.901 322 L CB -0.090 41.996 42.059 0.045 0.000 1.227 322 L HN 1.129 nan 8.230 nan 0.000 0.454 323 R N 2.962 123.494 120.500 0.052 0.000 2.196 323 R HA -0.307 4.032 4.340 -0.001 0.000 0.244 323 R C 1.899 178.275 176.300 0.126 0.000 1.121 323 R CA 2.606 58.754 56.100 0.080 0.000 0.930 323 R CB -1.545 28.827 30.300 0.120 0.000 0.890 323 R HN 0.740 nan 8.270 nan 0.000 0.435 324 K N 0.433 120.921 120.400 0.148 0.000 2.163 324 K HA -0.126 4.194 4.320 -0.001 0.000 0.210 324 K C 2.155 178.804 176.600 0.081 0.000 1.048 324 K CA 2.121 58.500 56.287 0.153 0.000 0.928 324 K CB -0.524 32.050 32.500 0.123 0.000 0.716 324 K HN 0.569 nan 8.250 nan 0.000 0.459 325 L N 0.273 121.509 121.223 0.021 0.000 2.083 325 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 325 L C 1.236 178.057 176.870 -0.083 0.000 1.083 325 L CA 1.299 56.116 54.840 -0.037 0.000 0.752 325 L CB -0.367 41.673 42.059 -0.032 0.000 0.899 325 L HN 0.237 nan 8.230 nan 0.000 0.433 326 D N -1.240 119.072 120.400 -0.146 0.000 2.338 326 D HA -0.045 4.594 4.640 -0.001 0.000 0.239 326 D C 0.795 176.813 176.300 -0.471 0.000 1.095 326 D CA 0.660 54.487 54.000 -0.288 0.000 0.888 326 D CB 0.074 40.677 40.800 -0.329 0.000 0.899 326 D HN 0.445 nan 8.370 nan 0.000 0.525 327 H N -0.275 118.773 119.070 -0.036 0.000 2.649 327 H HA 0.271 4.827 4.556 -0.001 0.000 0.258 327 H C 0.555 175.846 175.328 -0.060 0.000 1.165 327 H CA -0.288 55.739 56.048 -0.036 0.000 1.006 327 H CB 1.121 30.871 29.762 -0.021 0.000 1.743 327 H HN 0.087 nan 8.280 nan 0.000 0.609 328 I N 1.581 122.141 120.570 -0.017 0.000 2.529 328 I HA -0.029 4.140 4.170 -0.001 0.000 0.284 328 I C 1.079 177.157 176.117 -0.064 0.000 1.082 328 I CA -0.074 61.180 61.300 -0.076 0.000 1.406 328 I CB 1.013 38.937 38.000 -0.127 0.000 1.405 328 I HN 0.063 nan 8.210 nan 0.000 0.548 329 S N 4.476 120.128 115.700 -0.079 0.000 2.558 329 S HA -0.021 4.449 4.470 -0.001 0.000 0.293 329 S C 1.347 175.897 174.600 -0.083 0.000 1.292 329 S CA 0.437 58.594 58.200 -0.072 0.000 1.063 329 S CB 0.865 64.004 63.200 -0.101 0.000 0.831 329 S HN 0.743 nan 8.310 nan 0.000 0.499 330 E N 2.760 122.932 120.200 -0.046 0.000 2.463 330 E HA -0.083 4.267 4.350 -0.001 0.000 0.201 330 E C 2.043 178.610 176.600 -0.055 0.000 1.045 330 E CA 1.391 57.772 56.400 -0.031 0.000 0.872 330 E CB -0.860 28.849 29.700 0.015 0.000 0.797 330 E HN 0.916 nan 8.360 nan 0.000 0.538 331 S N -0.655 114.955 115.700 -0.151 0.000 2.446 331 S HA -0.031 4.439 4.470 -0.001 0.000 0.225 331 S C 2.175 176.577 174.600 -0.330 0.000 1.016 331 S CA 0.837 58.814 58.200 -0.371 0.000 0.943 331 S CB -0.001 62.673 63.200 -0.876 0.000 0.786 331 S HN 0.349 nan 8.310 nan 0.000 0.508 332 V N 3.540 123.314 119.914 -0.233 0.000 2.250 332 V HA -0.144 3.976 4.120 -0.001 0.000 0.250 332 V C -0.260 175.737 176.094 -0.161 0.000 1.060 332 V CA 2.380 64.565 62.300 -0.191 0.000 1.030 332 V CB -1.852 29.874 31.823 -0.162 0.000 0.643 332 V HN 0.385 nan 8.190 nan 0.000 0.445 333 P HA -0.138 nan 4.420 nan 0.000 0.215 333 P C 1.891 179.103 177.300 -0.147 0.000 1.157 333 P CA 1.556 64.594 63.100 -0.103 0.000 0.874 333 P CB -0.113 31.544 31.700 -0.072 0.000 0.790 334 V N -0.830 118.956 119.914 -0.214 0.000 2.427 334 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 334 V C 2.436 178.181 176.094 -0.582 0.000 1.051 334 V CA 1.496 63.542 62.300 -0.424 0.000 1.048 334 V CB -1.233 30.381 31.823 -0.348 0.000 0.666 334 V HN 0.082 nan 8.190 nan 0.000 0.456 335 L N -0.008 121.008 121.223 -0.346 0.000 2.083 335 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 335 L C 2.601 179.434 176.870 -0.061 0.000 1.083 335 L CA 2.041 56.770 54.840 -0.184 0.000 0.752 335 L CB -0.485 41.471 42.059 -0.171 0.000 0.899 335 L HN 0.469 nan 8.230 nan 0.000 0.433 336 E N 0.427 120.583 120.200 -0.073 0.000 2.072 336 E HA -0.243 4.107 4.350 -0.001 0.000 0.190 336 E C 2.249 178.903 176.600 0.091 0.000 0.982 336 E CA 0.726 57.130 56.400 0.007 0.000 0.803 336 E CB 0.044 29.737 29.700 -0.012 0.000 0.755 336 E HN 0.268 nan 8.360 nan 0.000 0.453 337 L N 0.634 121.880 121.223 0.038 0.000 1.989 337 L HA -0.181 4.159 4.340 -0.001 0.000 0.211 337 L C 2.093 179.187 176.870 0.374 0.000 1.071 337 L CA 1.876 56.805 54.840 0.148 0.000 0.749 337 L CB -0.740 41.303 42.059 -0.026 0.000 0.890 337 L HN 0.257 nan 8.230 nan 0.000 0.431 338 F N -1.251 118.834 119.950 0.224 0.000 2.171 338 F HA -0.205 4.321 4.527 -0.001 0.000 0.300 338 F C 2.457 178.453 175.800 0.328 0.000 1.090 338 F CA 0.719 58.922 58.000 0.340 0.000 1.293 338 F CB -0.418 38.865 39.000 0.472 0.000 1.013 338 F HN 0.076 nan 8.300 nan 0.000 0.486 339 S N -0.071 115.865 115.700 0.393 0.000 2.474 339 S HA -0.123 4.347 4.470 -0.001 0.000 0.235 339 S C 1.381 176.119 174.600 0.230 0.000 0.997 339 S CA 0.566 58.906 58.200 0.233 0.000 0.949 339 S CB -0.341 62.928 63.200 0.114 0.000 0.766 339 S HN 0.321 nan 8.310 nan 0.000 0.517 340 N N 1.209 120.100 118.700 0.319 0.000 2.550 340 N HA 0.098 4.837 4.740 -0.001 0.000 0.186 340 N C 0.130 175.835 175.510 0.324 0.000 1.110 340 N CA 0.364 53.572 53.050 0.263 0.000 0.912 340 N CB -0.160 38.477 38.487 0.250 0.000 0.968 340 N HN 0.441 nan 8.380 nan 0.000 0.448 341 I N 0.783 121.634 120.570 0.468 0.000 2.379 341 I HA 0.004 4.173 4.170 -0.001 0.000 0.290 341 I C 0.260 176.613 176.117 0.394 0.000 1.063 341 I CA -0.650 60.943 61.300 0.489 0.000 1.351 341 I CB 0.293 38.594 38.000 0.502 0.000 1.410 341 I HN 0.095 nan 8.210 nan 0.000 0.505 342 W N 7.314 128.765 121.300 0.251 0.000 2.417 342 W HA 0.274 4.933 4.660 -0.001 0.000 0.332 342 W C 1.260 177.875 176.519 0.160 0.000 1.413 342 W CA 1.419 58.876 57.345 0.187 0.000 1.299 342 W CB 0.476 30.069 29.460 0.222 0.000 1.304 342 W HN 0.795 nan 8.180 nan 0.000 0.565 343 G N 3.123 111.861 108.800 -0.103 0.000 2.195 343 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.224 343 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.224 343 G C -0.235 174.653 174.900 -0.020 0.000 0.990 343 G CA -0.214 44.872 45.100 -0.023 0.000 0.639 343 G HN 1.285 nan 8.290 nan 0.000 0.514 344 A N 0.363 123.190 122.820 0.012 0.000 2.273 344 A HA 0.880 5.199 4.320 -0.001 0.000 0.315 344 A C 0.675 178.215 177.584 -0.073 0.000 1.256 344 A CA 0.828 52.840 52.037 -0.041 0.000 0.851 344 A CB 1.083 20.147 19.000 0.107 0.000 1.172 344 A HN 1.599 nan 8.150 nan 0.000 0.508 345 G N -0.033 108.683 108.800 -0.139 0.000 2.828 345 G HA2 0.410 4.370 3.960 -0.001 0.000 0.244 345 G HA3 0.410 4.370 3.960 -0.001 0.000 0.244 345 G C 1.025 175.865 174.900 -0.100 0.000 1.365 345 G CA 0.626 45.656 45.100 -0.118 0.000 1.041 345 G HN 0.672 nan 8.290 nan 0.000 0.560 346 T N -0.482 114.016 114.554 -0.094 0.000 2.720 346 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 346 T C 2.300 176.947 174.700 -0.088 0.000 1.037 346 T CA 2.006 64.060 62.100 -0.077 0.000 1.144 346 T CB -0.312 68.502 68.868 -0.088 0.000 0.864 346 T HN 0.267 nan 8.240 nan 0.000 0.444 347 K N 0.510 120.840 120.400 -0.117 0.000 2.057 347 K HA -0.026 4.294 4.320 -0.001 0.000 0.207 347 K C 2.493 178.978 176.600 -0.192 0.000 1.049 347 K CA 1.666 57.877 56.287 -0.126 0.000 0.931 347 K CB -1.121 31.306 32.500 -0.122 0.000 0.714 347 K HN 0.408 nan 8.250 nan 0.000 0.440 348 T N 1.330 115.707 114.554 -0.296 0.000 2.821 348 T HA -0.065 4.284 4.350 -0.001 0.000 0.267 348 T C 1.956 176.282 174.700 -0.623 0.000 1.046 348 T CA 1.294 63.029 62.100 -0.608 0.000 1.139 348 T CB -0.146 68.257 68.868 -0.774 0.000 0.871 348 T HN 0.311 nan 8.240 nan 0.000 0.454 349 A N 1.491 124.195 122.820 -0.193 0.000 1.902 349 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 349 A C 2.277 180.043 177.584 0.304 0.000 1.181 349 A CA 1.467 53.660 52.037 0.259 0.000 0.623 349 A CB -0.640 18.528 19.000 0.280 0.000 0.818 349 A HN 0.525 nan 8.150 nan 0.000 0.443 350 Q N -1.259 118.600 119.800 0.099 0.000 2.124 350 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 350 Q C 2.185 178.266 176.000 0.135 0.000 0.977 350 Q CA 1.638 57.506 55.803 0.109 0.000 0.850 350 Q CB -0.282 28.467 28.738 0.017 0.000 0.901 350 Q HN 0.799 nan 8.270 nan 0.000 0.429 351 M N -0.468 119.138 119.600 0.010 0.000 2.117 351 M HA -0.180 4.299 4.480 -0.001 0.000 0.262 351 M C 1.156 177.527 176.300 0.118 0.000 1.065 351 M CA 1.483 56.776 55.300 -0.013 0.000 1.114 351 M CB -0.010 32.498 32.600 -0.153 0.000 1.361 351 M HN 0.290 nan 8.290 nan 0.000 0.408 352 W N -0.327 121.036 121.300 0.106 0.000 2.388 352 W HA -0.169 4.490 4.660 -0.001 0.000 0.294 352 W C 2.286 178.911 176.519 0.176 0.000 1.212 352 W CA 0.902 58.302 57.345 0.092 0.000 1.271 352 W CB -1.502 27.961 29.460 0.005 0.000 1.126 352 W HN 0.387 nan 8.180 nan 0.000 0.535 353 Y N 1.464 122.041 120.300 0.461 0.000 2.163 353 Y HA -0.275 4.275 4.550 -0.001 0.000 0.288 353 Y C 2.825 178.784 175.900 0.099 0.000 1.136 353 Y CA 2.431 60.720 58.100 0.315 0.000 1.147 353 Y CB -0.626 37.963 38.460 0.215 0.000 0.987 353 Y HN -0.182 nan 8.280 nan 0.000 0.509 354 Q N 0.806 120.715 119.800 0.181 0.000 2.234 354 Q HA -0.246 4.094 4.340 -0.001 0.000 0.206 354 Q C 1.501 177.420 176.000 -0.134 0.000 0.980 354 Q CA 1.922 57.737 55.803 0.021 0.000 0.869 354 Q CB -0.226 28.544 28.738 0.054 0.000 0.912 354 Q HN 0.691 nan 8.270 nan 0.000 0.436 355 Q N -1.459 118.202 119.800 -0.232 0.000 2.444 355 Q HA 0.099 4.439 4.340 -0.001 0.000 0.206 355 Q C 0.820 176.452 176.000 -0.613 0.000 0.948 355 Q CA 0.477 55.982 55.803 -0.497 0.000 0.946 355 Q CB 0.338 28.582 28.738 -0.823 0.000 1.027 355 Q HN 0.597 nan 8.270 nan 0.000 0.513 356 G N 0.710 109.278 108.800 -0.387 0.000 2.175 356 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.244 356 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.244 356 G C 0.013 174.917 174.900 0.006 0.000 0.982 356 G CA -0.438 44.524 45.100 -0.230 0.000 0.641 356 G HN 0.376 nan 8.290 nan 0.000 0.527 357 F N 0.443 120.422 119.950 0.048 0.000 2.484 357 F HA 0.515 5.041 4.527 -0.001 0.000 0.360 357 F C 1.756 177.770 175.800 0.355 0.000 1.101 357 F CA -0.707 57.356 58.000 0.105 0.000 1.251 357 F CB 0.696 39.659 39.000 -0.062 0.000 1.132 357 F HN -0.101 nan 8.300 nan 0.000 0.570 358 R N 0.520 121.319 120.500 0.497 0.000 2.573 358 R HA 0.088 4.428 4.340 -0.001 0.000 0.224 358 R C 0.026 176.499 176.300 0.288 0.000 0.904 358 R CA 0.297 56.610 56.100 0.355 0.000 0.995 358 R CB 0.649 31.041 30.300 0.154 0.000 1.430 358 R HN 0.627 nan 8.270 nan 0.000 0.631 359 S N -0.575 115.274 115.700 0.248 0.000 2.648 359 S HA 0.425 4.894 4.470 -0.001 0.000 0.305 359 S C 1.193 175.840 174.600 0.079 0.000 1.094 359 S CA -0.781 57.498 58.200 0.131 0.000 0.983 359 S CB 1.759 64.973 63.200 0.022 0.000 1.101 359 S HN 0.010 nan 8.310 nan 0.000 0.514 360 L N 0.364 121.568 121.223 -0.031 0.000 2.131 360 L HA -0.040 4.299 4.340 -0.001 0.000 0.210 360 L C 2.790 179.512 176.870 -0.247 0.000 1.092 360 L CA 1.651 56.377 54.840 -0.190 0.000 0.759 360 L CB -0.573 41.301 42.059 -0.309 0.000 0.903 360 L HN 0.841 nan 8.230 nan 0.000 0.435 361 E N 0.672 120.763 120.200 -0.181 0.000 2.153 361 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 361 E C 1.611 178.056 176.600 -0.259 0.000 0.988 361 E CA 1.457 57.743 56.400 -0.189 0.000 0.811 361 E CB -0.070 29.555 29.700 -0.125 0.000 0.746 361 E HN 0.338 nan 8.360 nan 0.000 0.466 362 D N -0.127 120.111 120.400 -0.269 0.000 2.097 362 D HA -0.133 4.506 4.640 -0.001 0.000 0.195 362 D C 1.850 177.676 176.300 -0.791 0.000 0.989 362 D CA 1.032 54.782 54.000 -0.416 0.000 0.827 362 D CB -0.140 40.510 40.800 -0.250 0.000 0.966 362 D HN 0.230 nan 8.370 nan 0.000 0.456 363 I N 0.597 120.687 120.570 -0.801 0.000 2.179 363 I HA -0.196 3.974 4.170 -0.001 0.000 0.242 363 I C 2.438 178.124 176.117 -0.718 0.000 1.088 363 I CA 0.931 61.608 61.300 -1.039 0.000 1.357 363 I CB -0.941 36.423 38.000 -1.059 0.000 1.051 363 I HN 0.050 nan 8.210 nan 0.000 0.409 364 R N 1.086 121.291 120.500 -0.492 0.000 2.096 364 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 364 R C 2.393 178.510 176.300 -0.305 0.000 1.127 364 R CA 2.045 57.939 56.100 -0.342 0.000 0.968 364 R CB 0.056 30.201 30.300 -0.258 0.000 0.861 364 R HN 0.512 nan 8.270 nan 0.000 0.440 365 S N -1.615 113.884 115.700 -0.336 0.000 2.492 365 S HA 0.051 4.521 4.470 -0.001 0.000 0.218 365 S C 1.449 175.881 174.600 -0.280 0.000 1.016 365 S CA -0.045 57.998 58.200 -0.262 0.000 0.916 365 S CB 0.504 63.578 63.200 -0.210 0.000 0.791 365 S HN 0.428 nan 8.310 nan 0.000 0.513 366 Q N 0.359 119.886 119.800 -0.454 0.000 2.384 366 Q HA 0.510 4.850 4.340 -0.001 0.000 0.264 366 Q C 0.637 176.424 176.000 -0.355 0.000 0.825 366 Q CA 0.268 55.842 55.803 -0.382 0.000 0.984 366 Q CB 0.508 29.017 28.738 -0.382 0.000 1.183 366 Q HN 0.534 nan 8.270 nan 0.000 0.537 367 A N 1.339 123.728 122.820 -0.717 0.000 2.425 367 A HA 0.299 4.618 4.320 -0.001 0.000 0.242 367 A C 0.072 177.606 177.584 -0.083 0.000 1.077 367 A CA 0.001 51.824 52.037 -0.357 0.000 0.781 367 A CB 0.629 19.056 19.000 -0.955 0.000 1.020 367 A HN 0.111 nan 8.150 nan 0.000 0.494 368 S N 0.745 116.545 115.700 0.167 0.000 2.475 368 S HA 0.569 5.038 4.470 -0.001 0.000 0.281 368 S C -0.547 174.189 174.600 0.226 0.000 1.198 368 S CA -0.479 57.814 58.200 0.155 0.000 1.063 368 S CB -0.481 62.825 63.200 0.176 0.000 0.972 368 S HN 0.485 nan 8.310 nan 0.000 0.486 369 L N 4.513 125.817 121.223 0.135 0.000 2.346 369 L HA 0.481 4.820 4.340 -0.001 0.000 0.276 369 L C 0.805 177.755 176.870 0.133 0.000 1.006 369 L CA -0.929 54.014 54.840 0.173 0.000 0.817 369 L CB 2.204 44.313 42.059 0.084 0.000 1.272 369 L HN 0.722 nan 8.230 nan 0.000 0.421 370 T N -2.260 112.387 114.554 0.155 0.000 2.766 370 T HA 0.074 4.423 4.350 -0.001 0.000 0.295 370 T C 1.170 175.937 174.700 0.111 0.000 1.024 370 T CA -0.384 61.786 62.100 0.118 0.000 1.018 370 T CB 0.897 69.837 68.868 0.120 0.000 1.002 370 T HN 0.616 nan 8.240 nan 0.000 0.532 371 T N 0.874 115.483 114.554 0.092 0.000 2.759 371 T HA -0.143 4.206 4.350 -0.001 0.000 0.269 371 T C 2.117 176.875 174.700 0.096 0.000 1.042 371 T CA 1.692 63.837 62.100 0.075 0.000 1.140 371 T CB -0.302 68.603 68.868 0.061 0.000 0.864 371 T HN 0.657 nan 8.240 nan 0.000 0.455 372 Q N 0.546 120.437 119.800 0.151 0.000 2.123 372 Q HA -0.051 4.288 4.340 -0.001 0.000 0.199 372 Q C 2.545 178.711 176.000 0.276 0.000 0.966 372 Q CA 0.977 56.911 55.803 0.219 0.000 0.845 372 Q CB -0.146 28.830 28.738 0.396 0.000 0.907 372 Q HN 0.612 nan 8.270 nan 0.000 0.439 373 Q N 0.328 120.284 119.800 0.260 0.000 2.119 373 Q HA -0.115 4.225 4.340 -0.001 0.000 0.201 373 Q C 2.133 178.242 176.000 0.183 0.000 0.972 373 Q CA 1.173 57.144 55.803 0.279 0.000 0.847 373 Q CB -0.182 28.741 28.738 0.307 0.000 0.903 373 Q HN 0.360 nan 8.270 nan 0.000 0.433 374 A N 1.163 124.047 122.820 0.106 0.000 1.858 374 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 374 A C 2.063 179.630 177.584 -0.029 0.000 1.190 374 A CA 1.301 53.347 52.037 0.016 0.000 0.617 374 A CB -0.695 18.303 19.000 -0.004 0.000 0.827 374 A HN 0.302 nan 8.150 nan 0.000 0.443 375 I N -0.316 120.254 120.570 -0.001 0.000 2.226 375 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 375 I C 2.708 178.815 176.117 -0.016 0.000 1.100 375 I CA 1.161 62.434 61.300 -0.045 0.000 1.374 375 I CB -0.666 37.352 38.000 0.029 0.000 1.057 375 I HN 0.411 nan 8.210 nan 0.000 0.413 376 G N 0.946 109.844 108.800 0.163 0.000 2.442 376 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.219 376 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.219 376 G C 1.643 176.645 174.900 0.170 0.000 1.141 376 G CA 0.646 45.928 45.100 0.304 0.000 0.763 376 G HN 0.258 nan 8.290 nan 0.000 0.554 377 L N 1.472 122.759 121.223 0.107 0.000 2.072 377 L HA 0.074 4.413 4.340 -0.001 0.000 0.205 377 L C 2.847 179.671 176.870 -0.077 0.000 1.079 377 L CA 2.490 57.363 54.840 0.056 0.000 0.752 377 L CB -0.532 41.510 42.059 -0.028 0.000 0.906 377 L HN 0.435 nan 8.230 nan 0.000 0.436 378 K N -2.288 117.965 120.400 -0.245 0.000 2.362 378 K HA -0.139 4.180 4.320 -0.001 0.000 0.200 378 K C 0.628 176.912 176.600 -0.527 0.000 1.046 378 K CA 1.481 57.527 56.287 -0.402 0.000 0.952 378 K CB -0.380 31.803 32.500 -0.528 0.000 0.753 378 K HN 0.440 nan 8.250 nan 0.000 0.466 379 H N -0.707 118.127 119.070 -0.393 0.000 2.512 379 H HA 0.059 4.614 4.556 -0.001 0.000 0.276 379 H C 0.386 175.420 175.328 -0.489 0.000 1.126 379 H CA -0.572 55.085 56.048 -0.652 0.000 1.060 379 H CB -0.114 28.788 29.762 -1.433 0.000 1.646 379 H HN 0.243 nan 8.280 nan 0.000 0.571 380 Y N 2.047 122.241 120.300 -0.176 0.000 2.069 380 Y HA -0.351 4.199 4.550 -0.001 0.000 0.278 380 Y C 2.269 178.204 175.900 0.059 0.000 1.175 380 Y CA 2.190 60.286 58.100 -0.006 0.000 1.134 380 Y CB 0.059 38.526 38.460 0.011 0.000 0.965 380 Y HN 0.076 nan 8.280 nan 0.000 0.498 381 S N 0.047 115.835 115.700 0.147 0.000 2.345 381 S HA -0.187 4.283 4.470 -0.001 0.000 0.220 381 S C 1.536 176.175 174.600 0.065 0.000 1.031 381 S CA 1.353 59.614 58.200 0.101 0.000 0.996 381 S CB -0.493 62.786 63.200 0.131 0.000 0.882 381 S HN 0.524 nan 8.310 nan 0.000 0.445 382 D N 0.933 121.380 120.400 0.078 0.000 2.133 382 D HA -0.073 4.566 4.640 -0.001 0.000 0.195 382 D C 1.469 177.935 176.300 0.277 0.000 0.997 382 D CA 0.961 55.046 54.000 0.141 0.000 0.840 382 D CB -0.318 40.564 40.800 0.136 0.000 0.947 382 D HN 0.275 nan 8.370 nan 0.000 0.452 383 F N -0.053 119.902 119.950 0.009 0.000 2.407 383 F HA 0.034 4.560 4.527 -0.001 0.000 0.299 383 F C 2.098 177.868 175.800 -0.049 0.000 1.097 383 F CA 0.066 58.059 58.000 -0.012 0.000 1.422 383 F CB -0.716 38.292 39.000 0.014 0.000 1.067 383 F HN -0.016 nan 8.300 nan 0.000 0.539 384 L N 0.392 121.660 121.223 0.075 0.000 2.270 384 L HA 0.103 4.443 4.340 -0.001 0.000 0.210 384 L C 1.353 178.240 176.870 0.028 0.000 1.104 384 L CA 0.912 55.737 54.840 -0.025 0.000 0.804 384 L CB -1.025 40.941 42.059 -0.156 0.000 0.937 384 L HN 0.048 nan 8.230 nan 0.000 0.450 385 E N 0.944 121.179 120.200 0.058 0.000 2.331 385 E HA 0.321 4.670 4.350 -0.001 0.000 0.272 385 E C -0.263 176.372 176.600 0.059 0.000 1.036 385 E CA -0.666 55.768 56.400 0.057 0.000 0.864 385 E CB 0.112 29.850 29.700 0.064 0.000 1.035 385 E HN 0.177 nan 8.360 nan 0.000 0.408 386 R N 2.039 122.569 120.500 0.050 0.000 2.298 386 R HA 0.280 4.619 4.340 -0.001 0.000 0.310 386 R C 0.606 176.937 176.300 0.051 0.000 1.068 386 R CA -0.260 55.869 56.100 0.049 0.000 0.957 386 R CB 0.628 30.956 30.300 0.047 0.000 1.003 386 R HN 0.846 nan 8.270 nan 0.000 0.454 387 M N 2.097 121.729 119.600 0.053 0.000 2.250 387 M HA 0.430 4.909 4.480 -0.001 0.000 0.344 387 M C -2.315 174.022 176.300 0.060 0.000 1.150 387 M CA -1.883 53.450 55.300 0.053 0.000 1.147 387 M CB 0.660 33.289 32.600 0.048 0.000 1.498 387 M HN 0.070 nan 8.290 nan 0.000 0.461 388 P HA 0.101 nan 4.420 nan 0.000 0.269 388 P C 0.054 177.406 177.300 0.088 0.000 1.209 388 P CA -0.174 62.964 63.100 0.062 0.000 0.776 388 P CB 0.503 32.234 31.700 0.051 0.000 0.876 389 R N 2.311 122.873 120.500 0.103 0.000 2.117 389 R HA -0.260 4.080 4.340 -0.001 0.000 0.243 389 R C 1.757 178.175 176.300 0.196 0.000 1.143 389 R CA 1.801 58.006 56.100 0.175 0.000 0.968 389 R CB -0.321 30.050 30.300 0.119 0.000 0.863 389 R HN 0.423 nan 8.270 nan 0.000 0.444 390 E N 0.874 121.145 120.200 0.120 0.000 2.118 390 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 390 E C 1.641 178.285 176.600 0.073 0.000 0.992 390 E CA 1.836 58.294 56.400 0.097 0.000 0.804 390 E CB -0.116 29.622 29.700 0.063 0.000 0.741 390 E HN 0.472 nan 8.360 nan 0.000 0.458 391 E N -0.822 119.415 120.200 0.063 0.000 2.106 391 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 391 E C 1.874 178.487 176.600 0.021 0.000 0.984 391 E CA 0.866 57.292 56.400 0.043 0.000 0.806 391 E CB -0.189 29.537 29.700 0.043 0.000 0.750 391 E HN 0.362 nan 8.360 nan 0.000 0.458 392 A N 0.215 123.042 122.820 0.012 0.000 1.930 392 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 392 A C 2.321 179.764 177.584 -0.237 0.000 1.175 392 A CA 1.837 53.812 52.037 -0.104 0.000 0.627 392 A CB -0.784 18.153 19.000 -0.105 0.000 0.815 392 A HN 0.269 nan 8.150 nan 0.000 0.443 393 T N 0.148 114.621 114.554 -0.135 0.000 2.746 393 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 393 T C 1.742 176.402 174.700 -0.067 0.000 1.039 393 T CA 1.684 63.724 62.100 -0.101 0.000 1.142 393 T CB -0.272 68.658 68.868 0.103 0.000 0.866 393 T HN 0.659 nan 8.240 nan 0.000 0.444 394 E N 0.531 120.715 120.200 -0.027 0.000 2.077 394 E HA -0.055 4.295 4.350 -0.001 0.000 0.193 394 E C 2.221 178.794 176.600 -0.045 0.000 0.989 394 E CA 0.889 57.273 56.400 -0.027 0.000 0.800 394 E CB -0.265 29.435 29.700 -0.000 0.000 0.746 394 E HN 0.470 nan 8.360 nan 0.000 0.452 395 I N 1.269 121.837 120.570 -0.003 0.000 2.226 395 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 395 I C 2.738 178.849 176.117 -0.010 0.000 1.100 395 I CA 0.918 62.268 61.300 0.084 0.000 1.374 395 I CB -0.227 37.861 38.000 0.147 0.000 1.057 395 I HN 0.123 nan 8.210 nan 0.000 0.413 396 E N 0.961 121.108 120.200 -0.088 0.000 2.051 396 E HA -0.246 4.104 4.350 -0.001 0.000 0.192 396 E C 2.096 178.647 176.600 -0.081 0.000 0.991 396 E CA 1.483 57.822 56.400 -0.102 0.000 0.799 396 E CB -0.109 29.476 29.700 -0.192 0.000 0.748 396 E HN 0.442 nan 8.360 nan 0.000 0.449 397 Q N -0.081 119.668 119.800 -0.085 0.000 2.135 397 Q HA -0.111 4.228 4.340 -0.001 0.000 0.204 397 Q C 2.235 178.156 176.000 -0.130 0.000 0.981 397 Q CA 1.810 57.565 55.803 -0.080 0.000 0.856 397 Q CB -0.642 28.058 28.738 -0.064 0.000 0.902 397 Q HN 0.330 nan 8.270 nan 0.000 0.425 398 T N 0.867 115.289 114.554 -0.219 0.000 2.708 398 T HA -0.087 4.262 4.350 -0.001 0.000 0.266 398 T C 2.133 176.647 174.700 -0.311 0.000 1.037 398 T CA 1.388 63.255 62.100 -0.388 0.000 1.146 398 T CB -0.226 68.116 68.868 -0.876 0.000 0.865 398 T HN 0.050 nan 8.240 nan 0.000 0.435 399 V N 1.409 121.197 119.914 -0.209 0.000 2.307 399 V HA -0.190 3.930 4.120 -0.001 0.000 0.245 399 V C 2.642 178.709 176.094 -0.046 0.000 1.045 399 V CA 1.784 64.033 62.300 -0.086 0.000 1.024 399 V CB -0.706 31.118 31.823 0.002 0.000 0.651 399 V HN 0.472 nan 8.190 nan 0.000 0.449 400 Q N 0.677 120.454 119.800 -0.040 0.000 2.020 400 Q HA -0.260 4.080 4.340 -0.001 0.000 0.202 400 Q C 2.452 178.447 176.000 -0.008 0.000 0.982 400 Q CA 2.696 58.494 55.803 -0.009 0.000 0.838 400 Q CB -0.265 28.470 28.738 -0.005 0.000 0.899 400 Q HN 0.647 nan 8.270 nan 0.000 0.423 401 K N 0.283 120.660 120.400 -0.040 0.000 2.063 401 K HA -0.088 4.232 4.320 -0.001 0.000 0.208 401 K C 1.993 178.581 176.600 -0.020 0.000 1.048 401 K CA 1.630 57.895 56.287 -0.038 0.000 0.928 401 K CB -1.325 31.134 32.500 -0.069 0.000 0.713 401 K HN 0.520 nan 8.250 nan 0.000 0.442 402 A N 0.738 123.545 122.820 -0.022 0.000 1.930 402 A HA 0.325 4.645 4.320 -0.001 0.000 0.217 402 A C 2.768 180.461 177.584 0.181 0.000 1.175 402 A CA 1.919 53.981 52.037 0.041 0.000 0.627 402 A CB -0.661 18.347 19.000 0.013 0.000 0.815 402 A HN 0.855 nan 8.150 nan 0.000 0.443 403 A N -0.573 122.326 122.820 0.132 0.000 1.872 403 A HA -0.137 4.183 4.320 -0.001 0.000 0.214 403 A C 2.003 179.711 177.584 0.206 0.000 1.187 403 A CA 1.340 53.485 52.037 0.179 0.000 0.614 403 A CB -0.549 18.498 19.000 0.078 0.000 0.826 403 A HN 0.600 nan 8.150 nan 0.000 0.442 404 Q N -0.409 119.457 119.800 0.111 0.000 2.500 404 Q HA 0.017 4.357 4.340 -0.001 0.000 0.213 404 Q C 2.014 178.050 176.000 0.060 0.000 0.974 404 Q CA 0.649 56.502 55.803 0.082 0.000 0.918 404 Q CB -0.298 28.464 28.738 0.040 0.000 0.980 404 Q HN 0.701 nan 8.270 nan 0.000 0.505 405 A N -0.091 122.758 122.820 0.048 0.000 1.970 405 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 405 A C 1.460 178.955 177.584 -0.148 0.000 1.170 405 A CA 0.666 52.648 52.037 -0.092 0.000 0.645 405 A CB -0.274 18.604 19.000 -0.202 0.000 0.816 405 A HN 0.285 nan 8.150 nan 0.000 0.447 406 F N -0.415 119.527 119.950 -0.014 0.000 2.416 406 F HA 0.168 4.695 4.527 -0.001 0.000 0.296 406 F C 0.876 176.672 175.800 -0.006 0.000 1.099 406 F CA 0.884 58.876 58.000 -0.013 0.000 1.427 406 F CB 0.296 39.288 39.000 -0.014 0.000 1.079 406 F HN 0.199 nan 8.300 nan 0.000 0.536 407 N N -0.792 118.020 118.700 0.187 0.000 2.905 407 N HA -0.025 4.715 4.740 -0.001 0.000 0.255 407 N C 0.400 175.985 175.510 0.125 0.000 1.199 407 N CA 0.451 53.579 53.050 0.129 0.000 0.911 407 N CB 1.131 39.690 38.487 0.121 0.000 1.550 407 N HN -0.035 nan 8.380 nan 0.000 0.599 408 S N 0.777 116.528 115.700 0.085 0.000 2.469 408 S HA -0.045 4.424 4.470 -0.001 0.000 0.238 408 S C 1.722 176.359 174.600 0.062 0.000 0.998 408 S CA 1.249 59.485 58.200 0.060 0.000 0.957 408 S CB -0.122 63.097 63.200 0.032 0.000 0.764 408 S HN 0.557 nan 8.310 nan 0.000 0.514 409 G N 1.172 110.050 108.800 0.129 0.000 2.511 409 G HA2 0.225 4.185 3.960 -0.001 0.000 0.217 409 G HA3 0.225 4.185 3.960 -0.001 0.000 0.217 409 G C 0.495 175.319 174.900 -0.127 0.000 1.133 409 G CA -0.276 44.853 45.100 0.048 0.000 0.792 409 G HN 0.491 nan 8.290 nan 0.000 0.539 410 L N 0.886 122.187 121.223 0.129 0.000 2.514 410 L HA 0.184 4.524 4.340 -0.001 0.000 0.280 410 L C 0.020 176.869 176.870 -0.035 0.000 1.223 410 L CA 0.012 54.898 54.840 0.076 0.000 0.864 410 L CB 0.695 42.837 42.059 0.139 0.000 1.118 410 L HN 0.004 nan 8.230 nan 0.000 0.494 411 L N 2.717 123.890 121.223 -0.084 0.000 2.313 411 L HA 0.451 4.791 4.340 -0.001 0.000 0.283 411 L C -0.839 176.025 176.870 -0.010 0.000 1.013 411 L CA -0.491 54.308 54.840 -0.069 0.000 0.816 411 L CB 1.674 43.642 42.059 -0.152 0.000 1.236 411 L HN 0.635 nan 8.230 nan 0.000 0.419 412 C N 3.228 122.560 119.300 0.054 0.000 2.408 412 C HA 0.780 5.240 4.460 -0.001 0.000 0.321 412 C C -0.011 175.061 174.990 0.137 0.000 1.245 412 C CA -0.776 58.295 59.018 0.089 0.000 1.523 412 C CB 1.554 29.329 27.740 0.060 0.000 2.178 412 C HN 0.534 nan 8.230 nan 0.000 0.488 413 V N 2.483 122.505 119.914 0.180 0.000 2.612 413 V HA 0.665 4.784 4.120 -0.001 0.000 0.301 413 V C 0.193 176.384 176.094 0.161 0.000 1.059 413 V CA -0.428 61.990 62.300 0.197 0.000 0.886 413 V CB 1.606 33.594 31.823 0.275 0.000 1.007 413 V HN 1.074 nan 8.190 nan 0.000 0.426 414 A N 3.401 126.305 122.820 0.140 0.000 2.409 414 A HA 0.589 4.908 4.320 -0.001 0.000 0.267 414 A C 0.381 178.103 177.584 0.231 0.000 1.127 414 A CA -0.052 52.044 52.037 0.099 0.000 0.795 414 A CB 0.108 19.021 19.000 -0.144 0.000 1.061 414 A HN 0.955 nan 8.150 nan 0.000 0.502 415 C N 1.388 120.797 119.300 0.182 0.000 2.451 415 C HA 0.907 5.367 4.460 -0.001 0.000 0.102 415 C C 1.897 176.994 174.990 0.178 0.000 2.708 415 C CA 0.495 59.624 59.018 0.185 0.000 1.944 415 C CB -0.626 27.229 27.740 0.191 0.000 2.859 415 C HN 1.750 nan 8.230 nan 0.000 0.331 416 G N 1.045 109.930 108.800 0.141 0.000 2.582 416 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.288 416 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.288 416 G C 0.997 175.946 174.900 0.082 0.000 1.247 416 G CA 1.376 46.540 45.100 0.106 0.000 0.972 416 G HN 1.564 nan 8.290 nan 0.000 0.557 417 S N -1.199 114.552 115.700 0.084 0.000 2.481 417 S HA 0.010 4.479 4.470 -0.001 0.000 0.231 417 S C 1.925 176.567 174.600 0.070 0.000 0.996 417 S CA 1.752 59.986 58.200 0.056 0.000 0.942 417 S CB -0.198 63.035 63.200 0.056 0.000 0.768 417 S HN 1.033 nan 8.310 nan 0.000 0.520 418 Y N 2.693 123.001 120.300 0.012 0.000 2.133 418 Y HA 0.046 4.596 4.550 -0.001 0.000 0.287 418 Y C 2.688 178.592 175.900 0.007 0.000 1.134 418 Y CA 1.781 59.889 58.100 0.014 0.000 1.133 418 Y CB -0.436 38.039 38.460 0.026 0.000 0.987 418 Y HN 0.241 nan 8.280 nan 0.000 0.502 419 R N 0.448 120.997 120.500 0.081 0.000 2.148 419 R HA -0.046 4.293 4.340 -0.001 0.000 0.227 419 R C 1.719 177.964 176.300 -0.091 0.000 1.103 419 R CA 1.044 57.137 56.100 -0.011 0.000 0.983 419 R CB -0.143 30.206 30.300 0.082 0.000 0.874 419 R HN 0.241 nan 8.270 nan 0.000 0.451 420 R N 0.150 120.601 120.500 -0.082 0.000 2.328 420 R HA 0.071 4.410 4.340 -0.001 0.000 0.206 420 R C 0.222 176.442 176.300 -0.133 0.000 0.990 420 R CA 0.593 56.622 56.100 -0.117 0.000 1.085 420 R CB 0.136 30.373 30.300 -0.105 0.000 0.998 420 R HN 0.428 nan 8.270 nan 0.000 0.484 421 G N 2.628 111.323 108.800 -0.175 0.000 2.372 421 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.297 421 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.297 421 G C -0.196 174.623 174.900 -0.135 0.000 1.005 421 G CA 0.330 45.312 45.100 -0.196 0.000 1.173 421 G HN 0.108 nan 8.290 nan 0.000 0.511 422 K N -0.430 119.907 120.400 -0.106 0.000 2.106 422 K HA 0.738 5.057 4.320 -0.001 0.000 0.246 422 K C 1.477 178.058 176.600 -0.031 0.000 0.987 422 K CA -0.202 56.056 56.287 -0.049 0.000 0.904 422 K CB 1.247 33.741 32.500 -0.010 0.000 1.071 422 K HN 0.361 nan 8.250 nan 0.000 0.453 423 A N 0.740 123.555 122.820 -0.008 0.000 1.897 423 A HA -0.055 4.265 4.320 -0.001 0.000 0.215 423 A C 1.000 178.605 177.584 0.035 0.000 1.181 423 A CA 1.781 53.823 52.037 0.008 0.000 0.620 423 A CB -0.341 18.664 19.000 0.009 0.000 0.821 423 A HN 0.776 nan 8.150 nan 0.000 0.443 424 T N -4.816 109.764 114.554 0.042 0.000 2.926 424 T HA 0.594 4.944 4.350 -0.001 0.000 0.289 424 T C -0.780 173.963 174.700 0.072 0.000 1.054 424 T CA -0.834 61.301 62.100 0.059 0.000 1.015 424 T CB 1.606 70.504 68.868 0.049 0.000 1.167 424 T HN 0.301 nan 8.240 nan 0.000 0.526 425 C N 0.586 119.933 119.300 0.078 0.000 2.608 425 C HA 0.732 5.192 4.460 -0.001 0.000 0.325 425 C C 1.735 176.757 174.990 0.054 0.000 1.147 425 C CA -0.504 58.562 59.018 0.080 0.000 1.359 425 C CB 1.071 28.881 27.740 0.117 0.000 1.912 425 C HN 1.206 nan 8.230 nan 0.000 0.466 426 G N 1.115 109.942 108.800 0.044 0.000 2.484 426 G HA2 0.247 4.206 3.960 -0.001 0.000 0.218 426 G HA3 0.247 4.206 3.960 -0.001 0.000 0.218 426 G C 0.043 174.939 174.900 -0.006 0.000 1.130 426 G CA 1.336 46.450 45.100 0.025 0.000 0.784 426 G HN 0.924 nan 8.290 nan 0.000 0.543 427 D N -2.698 117.705 120.400 0.004 0.000 2.738 427 D HA 0.407 5.047 4.640 -0.001 0.000 0.308 427 D C -1.365 174.936 176.300 0.001 0.000 1.311 427 D CA -0.725 53.258 54.000 -0.028 0.000 0.799 427 D CB 1.240 42.011 40.800 -0.048 0.000 1.332 427 D HN -0.022 nan 8.370 nan 0.000 0.441 428 V N 0.275 120.177 119.914 -0.019 0.000 2.577 428 V HA 0.499 4.619 4.120 -0.001 0.000 0.303 428 V C -1.309 174.785 176.094 -0.000 0.000 1.042 428 V CA -0.745 61.545 62.300 -0.017 0.000 0.872 428 V CB 1.728 33.523 31.823 -0.046 0.000 0.998 428 V HN 0.568 nan 8.190 nan 0.000 0.423 429 D N 3.943 124.354 120.400 0.018 0.000 2.440 429 D HA 0.382 5.021 4.640 -0.001 0.000 0.239 429 D C -0.681 175.627 176.300 0.014 0.000 1.084 429 D CA -0.204 53.803 54.000 0.012 0.000 0.843 429 D CB 2.608 43.428 40.800 0.034 0.000 1.097 429 D HN 0.256 nan 8.370 nan 0.000 0.531 430 V N 3.245 123.166 119.914 0.011 0.000 2.333 430 V HA 0.158 4.277 4.120 -0.001 0.000 0.274 430 V C 0.102 176.219 176.094 0.038 0.000 1.028 430 V CA -0.772 61.548 62.300 0.034 0.000 0.851 430 V CB 1.268 33.114 31.823 0.038 0.000 1.000 430 V HN 0.349 nan 8.190 nan 0.000 0.456 431 L N 7.663 128.936 121.223 0.083 0.000 2.276 431 L HA 0.617 4.956 4.340 -0.001 0.000 0.286 431 L C -0.406 176.567 176.870 0.172 0.000 1.061 431 L CA 0.425 55.343 54.840 0.129 0.000 0.807 431 L CB 0.692 42.895 42.059 0.240 0.000 1.177 431 L HN 0.507 nan 8.230 nan 0.000 0.429 432 I N 4.429 125.079 120.570 0.132 0.000 2.545 432 I HA 0.581 4.750 4.170 -0.001 0.000 0.292 432 I C -0.091 176.053 176.117 0.045 0.000 1.040 432 I CA -0.384 60.968 61.300 0.087 0.000 1.068 432 I CB 2.187 40.244 38.000 0.094 0.000 1.251 432 I HN 0.636 nan 8.210 nan 0.000 0.424 433 T N 2.968 117.487 114.554 -0.059 0.000 2.739 433 T HA 0.369 4.718 4.350 -0.001 0.000 0.303 433 T C -1.971 172.715 174.700 -0.024 0.000 1.389 433 T CA -0.467 61.588 62.100 -0.075 0.000 1.001 433 T CB 1.683 70.397 68.868 -0.256 0.000 1.436 433 T HN 0.636 nan 8.240 nan 0.000 0.500 434 H N 1.106 120.142 119.070 -0.057 0.000 2.759 434 H HA 0.377 4.933 4.556 -0.001 0.000 0.354 434 H C -2.350 172.798 175.328 -0.300 0.000 1.074 434 H CA -1.820 54.165 56.048 -0.105 0.000 1.226 434 H CB 2.640 32.399 29.762 -0.004 0.000 1.648 434 H HN 0.310 nan 8.280 nan 0.000 0.529 435 P HA -0.159 nan 4.420 nan 0.000 0.217 435 P C 0.728 177.678 177.300 -0.582 0.000 1.148 435 P CA 1.487 63.876 63.100 -1.184 0.000 0.828 435 P CB 0.209 31.436 31.700 -0.788 0.000 0.783 436 D N -1.641 118.760 120.400 0.002 0.000 2.352 436 D HA 0.038 4.678 4.640 -0.001 0.000 0.232 436 D C 1.462 177.808 176.300 0.077 0.000 1.055 436 D CA 0.629 54.669 54.000 0.066 0.000 0.891 436 D CB -1.328 39.555 40.800 0.139 0.000 0.897 436 D HN 0.182 nan 8.370 nan 0.000 0.529 437 G N 0.504 109.361 108.800 0.095 0.000 2.205 437 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.269 437 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.269 437 G C 1.306 176.365 174.900 0.265 0.000 0.977 437 G CA 0.754 45.963 45.100 0.182 0.000 0.652 437 G HN 0.410 nan 8.290 nan 0.000 0.539 438 R N -1.044 119.587 120.500 0.219 0.000 2.551 438 R HA 0.249 4.588 4.340 -0.001 0.000 0.202 438 R C 2.230 178.498 176.300 -0.053 0.000 0.861 438 R CA 0.746 56.912 56.100 0.111 0.000 1.018 438 R CB -0.853 29.458 30.300 0.018 0.000 1.435 438 R HN 0.237 nan 8.270 nan 0.000 0.659 439 S N 1.997 117.629 115.700 -0.112 0.000 2.500 439 S HA -0.114 4.355 4.470 -0.001 0.000 0.239 439 S C 1.569 176.082 174.600 -0.144 0.000 0.989 439 S CA 1.126 59.160 58.200 -0.276 0.000 0.951 439 S CB -0.404 62.337 63.200 -0.764 0.000 0.759 439 S HN 0.440 nan 8.310 nan 0.000 0.523 440 H N 1.074 120.121 119.070 -0.038 0.000 2.491 440 H HA 0.130 4.685 4.556 -0.001 0.000 0.290 440 H C 0.610 175.943 175.328 0.008 0.000 1.050 440 H CA 0.320 56.382 56.048 0.024 0.000 1.309 440 H CB -0.402 29.401 29.762 0.068 0.000 1.392 440 H HN 0.257 nan 8.280 nan 0.000 0.554 441 R N 0.600 120.703 120.500 -0.662 0.000 2.623 441 R HA 0.145 4.485 4.340 -0.001 0.000 0.271 441 R C 1.155 177.346 176.300 -0.181 0.000 1.043 441 R CA 0.859 56.701 56.100 -0.431 0.000 1.083 441 R CB 0.220 30.268 30.300 -0.419 0.000 0.974 441 R HN 0.598 nan 8.270 nan 0.000 0.436 442 G N 2.347 111.086 108.800 -0.102 0.000 2.212 442 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.266 442 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.266 442 G C 0.817 175.665 174.900 -0.086 0.000 0.978 442 G CA 0.136 45.197 45.100 -0.066 0.000 0.632 442 G HN 0.534 nan 8.290 nan 0.000 0.537 443 I N -0.014 120.509 120.570 -0.079 0.000 2.406 443 I HA 0.080 4.249 4.170 -0.001 0.000 0.249 443 I C 2.331 178.359 176.117 -0.148 0.000 1.122 443 I CA 1.376 62.584 61.300 -0.153 0.000 1.431 443 I CB -1.141 36.825 38.000 -0.057 0.000 1.087 443 I HN 0.280 nan 8.210 nan 0.000 0.424 444 F N 2.098 121.960 119.950 -0.146 0.000 2.025 444 F HA -0.307 4.219 4.527 -0.001 0.000 0.297 444 F C 2.840 178.551 175.800 -0.149 0.000 1.132 444 F CA 2.286 60.217 58.000 -0.115 0.000 1.191 444 F CB -0.454 38.523 39.000 -0.039 0.000 0.963 444 F HN -0.041 nan 8.300 nan 0.000 0.481 445 S N 0.886 116.589 115.700 0.004 0.000 2.359 445 S HA -0.285 4.184 4.470 -0.001 0.000 0.223 445 S C 1.944 176.395 174.600 -0.248 0.000 1.039 445 S CA 1.923 60.048 58.200 -0.125 0.000 1.042 445 S CB -0.621 62.591 63.200 0.021 0.000 0.915 445 S HN 0.550 nan 8.310 nan 0.000 0.439 446 R N 0.861 121.193 120.500 -0.280 0.000 2.193 446 R HA 0.128 4.467 4.340 -0.001 0.000 0.213 446 R C 2.167 178.189 176.300 -0.464 0.000 1.055 446 R CA 0.708 56.609 56.100 -0.332 0.000 0.995 446 R CB -0.559 29.539 30.300 -0.338 0.000 0.893 446 R HN 0.364 nan 8.270 nan 0.000 0.459 447 L N 1.400 122.279 121.223 -0.573 0.000 2.093 447 L HA -0.003 4.336 4.340 -0.001 0.000 0.208 447 L C 1.964 178.659 176.870 -0.292 0.000 1.085 447 L CA 1.452 56.042 54.840 -0.416 0.000 0.755 447 L CB -0.282 41.570 42.059 -0.345 0.000 0.904 447 L HN 0.186 nan 8.230 nan 0.000 0.435 448 L N -0.564 120.401 121.223 -0.429 0.000 2.056 448 L HA -0.157 4.183 4.340 -0.001 0.000 0.207 448 L C 2.222 178.939 176.870 -0.255 0.000 1.078 448 L CA 1.193 55.760 54.840 -0.456 0.000 0.749 448 L CB -0.830 40.825 42.059 -0.674 0.000 0.901 448 L HN 0.291 nan 8.230 nan 0.000 0.433 449 D N -0.764 119.526 120.400 -0.184 0.000 2.144 449 D HA -0.169 4.470 4.640 -0.001 0.000 0.200 449 D C 2.307 178.592 176.300 -0.023 0.000 0.978 449 D CA 1.434 55.385 54.000 -0.081 0.000 0.833 449 D CB -0.072 40.699 40.800 -0.048 0.000 0.961 449 D HN 0.146 nan 8.370 nan 0.000 0.470 450 S N 0.404 116.111 115.700 0.012 0.000 2.353 450 S HA -0.122 4.348 4.470 -0.001 0.000 0.222 450 S C 2.129 176.750 174.600 0.034 0.000 1.035 450 S CA 0.818 59.063 58.200 0.077 0.000 1.025 450 S CB -0.354 62.969 63.200 0.206 0.000 0.902 450 S HN 0.185 nan 8.310 nan 0.000 0.440 451 L N 0.735 121.964 121.223 0.010 0.000 2.275 451 L HA 0.037 4.376 4.340 -0.001 0.000 0.215 451 L C 2.826 179.736 176.870 0.067 0.000 1.119 451 L CA 1.148 56.023 54.840 0.058 0.000 0.790 451 L CB -0.403 41.704 42.059 0.081 0.000 0.919 451 L HN 0.324 nan 8.230 nan 0.000 0.443 452 R N -0.314 120.185 120.500 -0.001 0.000 2.193 452 R HA -0.078 4.261 4.340 -0.001 0.000 0.213 452 R C 2.115 178.429 176.300 0.024 0.000 1.055 452 R CA 0.765 56.867 56.100 0.003 0.000 0.995 452 R CB 0.183 30.466 30.300 -0.029 0.000 0.893 452 R HN 0.453 nan 8.270 nan 0.000 0.459 453 Q N -0.471 119.344 119.800 0.024 0.000 2.297 453 Q HA -0.089 4.251 4.340 -0.001 0.000 0.203 453 Q C 1.293 177.312 176.000 0.033 0.000 0.931 453 Q CA 0.633 56.451 55.803 0.025 0.000 0.885 453 Q CB 0.327 29.077 28.738 0.019 0.000 0.991 453 Q HN 0.384 nan 8.270 nan 0.000 0.498 454 E N 0.390 120.615 120.200 0.042 0.000 2.515 454 E HA -0.096 4.254 4.350 -0.001 0.000 0.201 454 E C 0.704 177.349 176.600 0.076 0.000 1.071 454 E CA 0.527 56.954 56.400 0.044 0.000 0.880 454 E CB -0.175 29.544 29.700 0.031 0.000 0.828 454 E HN 0.467 nan 8.360 nan 0.000 0.540 455 G N 0.552 109.400 108.800 0.080 0.000 2.168 455 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.263 455 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.263 455 G C 0.397 175.373 174.900 0.126 0.000 0.977 455 G CA 0.439 45.587 45.100 0.081 0.000 0.659 455 G HN 0.472 nan 8.290 nan 0.000 0.533 456 F N 0.673 120.610 119.950 -0.022 0.000 2.084 456 F HA 0.319 4.845 4.527 -0.001 0.000 0.296 456 F C 1.533 177.326 175.800 -0.012 0.000 1.111 456 F CA 0.825 58.808 58.000 -0.028 0.000 1.224 456 F CB -0.077 38.899 39.000 -0.040 0.000 0.991 456 F HN 0.131 nan 8.300 nan 0.000 0.471 457 L N 1.544 122.732 121.223 -0.059 0.000 2.315 457 L HA 0.164 4.503 4.340 -0.001 0.000 0.283 457 L C 1.420 178.274 176.870 -0.027 0.000 1.089 457 L CA 0.250 55.018 54.840 -0.120 0.000 0.833 457 L CB 0.953 42.982 42.059 -0.050 0.000 1.170 457 L HN 0.216 nan 8.230 nan 0.000 0.442 458 T N -1.919 112.628 114.554 -0.011 0.000 3.039 458 T HA 0.155 4.504 4.350 -0.001 0.000 0.250 458 T C 0.276 175.027 174.700 0.086 0.000 1.052 458 T CA 0.084 62.229 62.100 0.075 0.000 1.125 458 T CB 0.196 69.182 68.868 0.196 0.000 0.908 458 T HN 0.549 nan 8.240 nan 0.000 0.473 459 D N 0.304 120.751 120.400 0.077 0.000 2.596 459 D HA 0.592 5.232 4.640 -0.001 0.000 0.234 459 D C -1.925 174.407 176.300 0.053 0.000 1.181 459 D CA -0.688 53.354 54.000 0.070 0.000 0.856 459 D CB 1.687 42.541 40.800 0.090 0.000 1.498 459 D HN -0.018 nan 8.370 nan 0.000 0.446 460 D N 0.808 121.221 120.400 0.022 0.000 2.408 460 D HA 0.336 4.975 4.640 -0.001 0.000 0.243 460 D C 0.374 176.595 176.300 -0.132 0.000 1.075 460 D CA -0.442 53.534 54.000 -0.041 0.000 0.832 460 D CB 1.963 42.809 40.800 0.077 0.000 1.162 460 D HN 0.242 nan 8.370 nan 0.000 0.515 461 L N 0.938 121.983 121.223 -0.297 0.000 2.145 461 L HA 0.211 4.551 4.340 -0.001 0.000 0.201 461 L C 0.249 177.029 176.870 -0.149 0.000 1.075 461 L CA 0.611 55.267 54.840 -0.307 0.000 0.773 461 L CB 0.364 41.996 42.059 -0.712 0.000 0.936 461 L HN 0.156 nan 8.230 nan 0.000 0.451 462 V N -0.180 119.615 119.914 -0.199 0.000 2.501 462 V HA 0.068 4.188 4.120 -0.001 0.000 0.277 462 V C 0.871 176.930 176.094 -0.058 0.000 1.004 462 V CA -0.059 62.209 62.300 -0.054 0.000 0.862 462 V CB 1.444 33.280 31.823 0.022 0.000 1.035 462 V HN 0.291 nan 8.190 nan 0.000 0.448 463 S N 2.646 118.384 115.700 0.063 0.000 2.383 463 S HA -0.128 4.341 4.470 -0.001 0.000 0.229 463 S C 0.645 175.477 174.600 0.387 0.000 1.030 463 S CA 1.259 59.600 58.200 0.235 0.000 1.002 463 S CB 0.091 63.404 63.200 0.189 0.000 0.829 463 S HN 0.798 nan 8.310 nan 0.000 0.467 464 Q N -0.226 119.740 119.800 0.277 0.000 2.313 464 Q HA 0.333 4.673 4.340 -0.001 0.000 0.260 464 Q C -2.148 173.931 176.000 0.132 0.000 0.972 464 Q CA -0.347 55.634 55.803 0.296 0.000 0.886 464 Q CB 1.614 30.544 28.738 0.320 0.000 1.373 464 Q HN 0.458 nan 8.270 nan 0.000 0.416 465 E N 3.765 124.006 120.200 0.068 0.000 2.185 465 E HA 0.238 4.588 4.350 -0.001 0.000 0.261 465 E C -1.196 175.394 176.600 -0.016 0.000 0.879 465 E CA -0.293 56.133 56.400 0.043 0.000 0.756 465 E CB 1.302 31.046 29.700 0.072 0.000 1.152 465 E HN 0.550 nan 8.360 nan 0.000 0.416 466 E N 3.898 124.095 120.200 -0.003 0.000 2.028 466 E HA 0.134 4.484 4.350 -0.001 0.000 0.266 466 E C -0.633 175.984 176.600 0.028 0.000 0.962 466 E CA -0.482 55.908 56.400 -0.018 0.000 0.784 466 E CB 0.702 30.390 29.700 -0.019 0.000 1.114 466 E HN 0.272 nan 8.360 nan 0.000 0.414 467 N N 3.080 121.817 118.700 0.062 0.000 2.589 467 N HA 0.169 4.909 4.740 -0.001 0.000 0.232 467 N C 0.520 176.127 175.510 0.163 0.000 1.015 467 N CA 0.634 53.761 53.050 0.129 0.000 0.931 467 N CB 0.787 39.374 38.487 0.167 0.000 1.150 467 N HN 0.707 nan 8.380 nan 0.000 0.512 468 G N 3.438 112.258 108.800 0.034 0.000 2.596 468 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.304 468 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.304 468 G C 0.389 175.280 174.900 -0.015 0.000 1.189 468 G CA 0.237 45.287 45.100 -0.083 0.000 0.986 468 G HN 0.603 nan 8.290 nan 0.000 0.548 469 Q N 0.862 120.661 119.800 -0.003 0.000 2.280 469 Q HA 0.188 4.528 4.340 -0.001 0.000 0.201 469 Q C 0.726 176.783 176.000 0.095 0.000 0.890 469 Q CA 0.124 55.959 55.803 0.054 0.000 0.947 469 Q CB 0.372 29.150 28.738 0.067 0.000 1.081 469 Q HN 0.586 nan 8.270 nan 0.000 0.502 470 Q N 0.915 120.788 119.800 0.122 0.000 2.257 470 Q HA 0.270 4.610 4.340 -0.001 0.000 0.255 470 Q C -0.795 175.192 176.000 -0.022 0.000 0.920 470 Q CA -0.115 55.746 55.803 0.097 0.000 0.927 470 Q CB 1.454 30.298 28.738 0.176 0.000 1.229 470 Q HN 0.118 nan 8.270 nan 0.000 0.433 471 Q N 2.008 121.712 119.800 -0.159 0.000 2.293 471 Q HA 0.436 4.776 4.340 -0.001 0.000 0.261 471 Q C -1.016 174.718 176.000 -0.444 0.000 0.960 471 Q CA -0.390 55.123 55.803 -0.483 0.000 0.882 471 Q CB 2.164 30.337 28.738 -0.942 0.000 1.275 471 Q HN 0.278 nan 8.270 nan 0.000 0.445 472 K N 2.109 122.339 120.400 -0.283 0.000 2.426 472 K HA 0.412 4.732 4.320 -0.001 0.000 0.251 472 K C -2.017 174.763 176.600 0.300 0.000 0.941 472 K CA -0.721 55.584 56.287 0.029 0.000 0.808 472 K CB 1.494 34.024 32.500 0.050 0.000 1.265 472 K HN 0.599 nan 8.250 nan 0.000 0.432 473 Y N 4.354 124.832 120.300 0.296 0.000 2.409 473 Y HA 0.492 5.041 4.550 -0.001 0.000 0.343 473 Y C -1.742 174.220 175.900 0.102 0.000 0.973 473 Y CA -0.866 57.392 58.100 0.264 0.000 1.064 473 Y CB 1.198 39.794 38.460 0.227 0.000 1.207 473 Y HN 0.419 nan 8.280 nan 0.000 0.452 474 L N 7.256 128.106 121.223 -0.622 0.000 2.342 474 L HA 0.802 5.142 4.340 -0.001 0.000 0.276 474 L C 0.058 176.354 176.870 -0.956 0.000 0.997 474 L CA -0.481 54.036 54.840 -0.539 0.000 0.838 474 L CB 1.218 43.140 42.059 -0.228 0.000 1.224 474 L HN 0.915 nan 8.230 nan 0.000 0.416 475 G N 2.270 110.603 108.800 -0.777 0.000 2.815 475 G HA2 0.714 4.674 3.960 -0.001 0.000 0.305 475 G HA3 0.714 4.674 3.960 -0.001 0.000 0.305 475 G C -1.546 173.229 174.900 -0.208 0.000 1.277 475 G CA -0.434 44.363 45.100 -0.505 0.000 0.795 475 G HN 0.153 nan 8.290 nan 0.000 0.528 476 V N -0.363 119.514 119.914 -0.062 0.000 2.769 476 V HA 0.698 4.818 4.120 -0.001 0.000 0.312 476 V C 0.230 176.252 176.094 -0.119 0.000 1.061 476 V CA -0.568 61.705 62.300 -0.044 0.000 0.931 476 V CB 0.871 32.723 31.823 0.049 0.000 1.010 476 V HN 1.413 nan 8.190 nan 0.000 0.433 477 C N 3.143 122.303 119.300 -0.233 0.000 3.236 477 C HA 0.987 5.446 4.460 -0.001 0.000 0.312 477 C C -0.804 173.920 174.990 -0.443 0.000 1.374 477 C CA -0.876 57.797 59.018 -0.574 0.000 1.455 477 C CB 2.064 29.119 27.740 -1.142 0.000 1.834 477 C HN 1.114 nan 8.230 nan 0.000 0.460 478 R N 1.176 121.372 120.500 -0.508 0.000 2.536 478 R HA 0.587 4.927 4.340 -0.001 0.000 0.269 478 R C -1.773 174.517 176.300 -0.017 0.000 1.113 478 R CA -0.622 55.312 56.100 -0.276 0.000 0.948 478 R CB 1.188 31.215 30.300 -0.456 0.000 1.237 478 R HN 0.942 nan 8.270 nan 0.000 0.441 479 L N 5.206 126.479 121.223 0.082 0.000 2.426 479 L HA 0.367 4.706 4.340 -0.001 0.000 0.271 479 L C -1.838 175.075 176.870 0.072 0.000 1.169 479 L CA -1.798 53.141 54.840 0.164 0.000 0.836 479 L CB 0.726 42.851 42.059 0.109 0.000 1.112 479 L HN 0.478 nan 8.230 nan 0.000 0.465 480 P HA 0.179 nan 4.420 nan 0.000 0.270 480 P C -0.044 177.265 177.300 0.016 0.000 1.227 480 P CA 0.309 63.430 63.100 0.036 0.000 0.788 480 P CB 0.544 32.261 31.700 0.028 0.000 0.926 481 G N 0.717 109.522 108.800 0.008 0.000 2.663 481 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.686 481 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.686 481 G C -2.962 171.938 174.900 0.001 0.000 1.288 481 G CA -0.875 44.228 45.100 0.005 0.000 0.836 481 G HN 0.548 nan 8.290 nan 0.000 0.584 482 P HA 0.479 nan 4.420 nan 0.000 0.276 482 P C 0.991 178.292 177.300 0.003 0.000 1.252 482 P CA 1.261 64.363 63.100 0.003 0.000 0.802 482 P CB 0.843 32.547 31.700 0.006 0.000 1.035 483 G N 0.701 109.504 108.800 0.005 0.000 2.198 483 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.260 483 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.260 483 G C 0.101 175.002 174.900 0.003 0.000 1.025 483 G CA -0.209 44.896 45.100 0.008 0.000 0.769 483 G HN 0.577 nan 8.290 nan 0.000 0.507 484 R N -0.024 120.467 120.500 -0.014 0.000 2.346 484 R HA 0.521 4.861 4.340 -0.001 0.000 0.311 484 R C 0.832 177.092 176.300 -0.066 0.000 0.983 484 R CA -0.602 55.477 56.100 -0.035 0.000 0.880 484 R CB 0.943 31.214 30.300 -0.049 0.000 1.100 484 R HN 0.422 nan 8.270 nan 0.000 0.453 485 R N 1.015 121.489 120.500 -0.042 0.000 2.532 485 R HA 0.312 4.651 4.340 -0.001 0.000 0.272 485 R C 0.012 176.254 176.300 -0.097 0.000 1.032 485 R CA -0.715 55.374 56.100 -0.019 0.000 1.089 485 R CB 0.945 31.274 30.300 0.049 0.000 1.098 485 R HN 0.466 nan 8.270 nan 0.000 0.526 486 H N 2.268 121.312 119.070 -0.043 0.000 2.690 486 H HA 0.226 4.782 4.556 -0.001 0.000 0.314 486 H C 0.007 175.376 175.328 0.069 0.000 1.069 486 H CA 0.030 56.011 56.048 -0.111 0.000 1.436 486 H CB 0.809 30.300 29.762 -0.452 0.000 1.462 486 H HN 0.118 nan 8.280 nan 0.000 0.511 487 R N 2.348 122.908 120.500 0.099 0.000 2.803 487 R HA 0.344 4.684 4.340 -0.001 0.000 0.276 487 R C 0.204 176.425 176.300 -0.131 0.000 0.978 487 R CA -1.168 54.952 56.100 0.033 0.000 0.939 487 R CB 1.613 31.899 30.300 -0.024 0.000 1.179 487 R HN 0.503 nan 8.270 nan 0.000 0.472 488 R N 1.581 121.871 120.500 -0.349 0.000 2.401 488 R HA 0.213 4.552 4.340 -0.001 0.000 0.299 488 R C -0.318 175.850 176.300 -0.219 0.000 1.064 488 R CA -0.513 55.305 56.100 -0.469 0.000 1.000 488 R CB 0.018 29.992 30.300 -0.543 0.000 0.973 488 R HN 0.293 nan 8.270 nan 0.000 0.438 489 L N 3.429 124.549 121.223 -0.172 0.000 2.410 489 L HA 0.444 4.784 4.340 -0.001 0.000 0.270 489 L C -1.318 175.560 176.870 0.012 0.000 0.983 489 L CA -0.446 54.366 54.840 -0.046 0.000 0.822 489 L CB 2.055 44.110 42.059 -0.006 0.000 1.285 489 L HN 0.429 nan 8.230 nan 0.000 0.409 490 D N 5.711 126.136 120.400 0.042 0.000 2.505 490 D HA 0.565 5.205 4.640 -0.001 0.000 0.249 490 D C -0.676 175.691 176.300 0.111 0.000 1.082 490 D CA 0.213 54.256 54.000 0.071 0.000 0.839 490 D CB 2.443 43.249 40.800 0.010 0.000 1.317 490 D HN 0.432 nan 8.370 nan 0.000 0.497 491 I N 2.464 123.161 120.570 0.212 0.000 2.447 491 I HA 0.386 4.556 4.170 -0.001 0.000 0.287 491 I C -0.789 175.435 176.117 0.179 0.000 1.023 491 I CA -0.834 60.573 61.300 0.177 0.000 1.083 491 I CB 1.481 39.590 38.000 0.182 0.000 1.245 491 I HN 0.097 nan 8.210 nan 0.000 0.434 492 I N 7.061 127.654 120.570 0.038 0.000 2.436 492 I HA 0.407 4.576 4.170 -0.001 0.000 0.289 492 I C -0.377 175.779 176.117 0.065 0.000 1.010 492 I CA -0.676 60.609 61.300 -0.024 0.000 1.098 492 I CB 1.952 39.757 38.000 -0.325 0.000 1.266 492 I HN 0.104 nan 8.210 nan 0.000 0.434 493 V N 6.652 126.618 119.914 0.087 0.000 2.409 493 V HA 0.705 4.824 4.120 -0.001 0.000 0.291 493 V C -0.247 175.907 176.094 0.100 0.000 1.020 493 V CA -0.657 61.717 62.300 0.124 0.000 0.848 493 V CB 1.805 33.740 31.823 0.186 0.000 0.990 493 V HN 0.576 nan 8.190 nan 0.000 0.430 494 V N 3.862 123.828 119.914 0.088 0.000 3.040 494 V HA 0.807 4.927 4.120 -0.001 0.000 0.312 494 V C -2.729 173.248 176.094 -0.196 0.000 1.115 494 V CA -2.640 59.687 62.300 0.044 0.000 0.998 494 V CB 2.444 34.353 31.823 0.143 0.000 1.042 494 V HN 0.631 nan 8.190 nan 0.000 0.433 495 P HA 0.096 nan 4.420 nan 0.000 0.271 495 P C -0.052 177.170 177.300 -0.131 0.000 1.218 495 P CA 0.115 62.882 63.100 -0.556 0.000 0.780 495 P CB 0.755 32.343 31.700 -0.187 0.000 0.901 496 Y N 2.871 123.051 120.300 -0.200 0.000 2.193 496 Y HA -0.273 4.277 4.550 -0.001 0.000 0.285 496 Y C 2.574 178.517 175.900 0.072 0.000 1.166 496 Y CA 2.764 60.837 58.100 -0.046 0.000 1.181 496 Y CB -0.894 37.551 38.460 -0.025 0.000 0.976 496 Y HN 0.418 nan 8.280 nan 0.000 0.520 497 S N -0.947 114.796 115.700 0.071 0.000 2.507 497 S HA -0.139 4.331 4.470 -0.001 0.000 0.235 497 S C 1.349 175.956 174.600 0.012 0.000 0.988 497 S CA 1.385 59.598 58.200 0.022 0.000 0.944 497 S CB -0.350 62.887 63.200 0.062 0.000 0.762 497 S HN 0.672 nan 8.310 nan 0.000 0.526 498 E N -0.679 119.547 120.200 0.044 0.000 2.526 498 E HA 0.227 4.576 4.350 -0.001 0.000 0.208 498 E C 0.824 177.499 176.600 0.125 0.000 0.997 498 E CA -0.359 56.089 56.400 0.080 0.000 0.961 498 E CB -0.056 29.718 29.700 0.122 0.000 1.030 498 E HN 0.480 nan 8.360 nan 0.000 0.483 499 F N 2.540 122.430 119.950 -0.100 0.000 2.091 499 F HA -0.262 4.265 4.527 -0.001 0.000 0.299 499 F C 2.173 177.960 175.800 -0.022 0.000 1.103 499 F CA 1.701 59.654 58.000 -0.078 0.000 1.228 499 F CB -0.546 38.318 39.000 -0.226 0.000 0.984 499 F HN 0.014 nan 8.300 nan 0.000 0.477 500 A N -0.621 122.113 122.820 -0.143 0.000 1.865 500 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 500 A C 2.471 180.001 177.584 -0.090 0.000 1.191 500 A CA 1.948 53.876 52.037 -0.181 0.000 0.623 500 A CB -1.639 17.315 19.000 -0.076 0.000 0.826 500 A HN 0.540 nan 8.150 nan 0.000 0.444 501 C N -1.071 118.209 119.300 -0.033 0.000 2.422 501 C HA 0.095 4.554 4.460 -0.001 0.000 0.279 501 C C 3.313 178.305 174.990 0.004 0.000 1.305 501 C CA 0.659 59.665 59.018 -0.021 0.000 1.757 501 C CB -1.377 26.346 27.740 -0.028 0.000 1.962 501 C HN 0.692 nan 8.230 nan 0.000 0.499 502 A N 0.171 123.025 122.820 0.057 0.000 1.873 502 A HA -0.097 4.223 4.320 -0.001 0.000 0.215 502 A C 2.138 179.882 177.584 0.266 0.000 1.186 502 A CA 1.339 53.503 52.037 0.211 0.000 0.616 502 A CB -0.630 18.578 19.000 0.348 0.000 0.823 502 A HN 0.579 nan 8.150 nan 0.000 0.442 503 L N -1.187 120.073 121.223 0.063 0.000 2.012 503 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 503 L C 2.592 179.501 176.870 0.065 0.000 1.073 503 L CA 1.279 56.123 54.840 0.007 0.000 0.748 503 L CB -0.430 41.466 42.059 -0.271 0.000 0.891 503 L HN 0.433 nan 8.230 nan 0.000 0.431 504 L N -1.051 120.198 121.223 0.044 0.000 1.994 504 L HA -0.287 4.052 4.340 -0.001 0.000 0.208 504 L C 2.390 179.307 176.870 0.079 0.000 1.071 504 L CA 1.871 56.758 54.840 0.078 0.000 0.745 504 L CB -0.842 41.254 42.059 0.062 0.000 0.892 504 L HN 0.175 nan 8.230 nan 0.000 0.431 505 Y N -0.609 119.618 120.300 -0.121 0.000 2.114 505 Y HA -0.280 4.269 4.550 -0.001 0.000 0.284 505 Y C 2.147 177.875 175.900 -0.287 0.000 1.143 505 Y CA 1.994 59.927 58.100 -0.279 0.000 1.135 505 Y CB -0.572 37.558 38.460 -0.550 0.000 0.980 505 Y HN 0.198 nan 8.280 nan 0.000 0.499 506 F N -1.047 118.960 119.950 0.096 0.000 2.771 506 F HA -0.080 4.447 4.527 -0.001 0.000 0.299 506 F C 2.122 177.909 175.800 -0.021 0.000 1.177 506 F CA 1.089 59.094 58.000 0.009 0.000 1.450 506 F CB -0.255 38.815 39.000 0.116 0.000 1.114 506 F HN -0.025 nan 8.300 nan 0.000 0.587 507 T N -0.935 113.676 114.554 0.095 0.000 3.009 507 T HA 0.244 4.593 4.350 -0.001 0.000 0.258 507 T C 1.587 176.274 174.700 -0.020 0.000 1.063 507 T CA 0.827 62.954 62.100 0.045 0.000 1.139 507 T CB -0.504 68.372 68.868 0.014 0.000 0.890 507 T HN 0.477 nan 8.240 nan 0.000 0.471 508 G N 1.776 110.546 108.800 -0.049 0.000 2.574 508 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.282 508 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.282 508 G C 0.467 175.358 174.900 -0.015 0.000 1.257 508 G CA 0.134 45.216 45.100 -0.030 0.000 0.956 508 G HN 1.002 nan 8.290 nan 0.000 0.560 509 S N -0.048 115.675 115.700 0.040 0.000 2.612 509 S HA 0.546 5.015 4.470 -0.001 0.000 0.253 509 S C 1.995 176.623 174.600 0.047 0.000 1.346 509 S CA 0.934 59.171 58.200 0.061 0.000 0.976 509 S CB 0.866 64.151 63.200 0.142 0.000 0.949 509 S HN 2.319 nan 8.310 nan 0.000 0.584 510 A N 0.288 123.063 122.820 -0.075 0.000 1.933 510 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 510 A C 2.147 179.685 177.584 -0.076 0.000 1.175 510 A CA 1.501 53.447 52.037 -0.152 0.000 0.628 510 A CB -1.393 17.458 19.000 -0.248 0.000 0.814 510 A HN 0.931 nan 8.150 nan 0.000 0.444 511 H N -1.936 117.208 119.070 0.124 0.000 2.321 511 H HA -0.119 4.437 4.556 -0.001 0.000 0.300 511 H C 1.984 177.415 175.328 0.171 0.000 1.087 511 H CA 1.667 57.805 56.048 0.150 0.000 1.319 511 H CB -0.710 29.183 29.762 0.218 0.000 1.379 511 H HN 0.620 nan 8.280 nan 0.000 0.501 512 F N 2.398 122.466 119.950 0.196 0.000 2.134 512 F HA -0.210 4.317 4.527 -0.001 0.000 0.299 512 F C 1.997 177.820 175.800 0.037 0.000 1.097 512 F CA 1.114 59.182 58.000 0.114 0.000 1.264 512 F CB -0.067 38.976 39.000 0.071 0.000 1.001 512 F HN -0.009 nan 8.300 nan 0.000 0.479 513 N N 0.504 119.267 118.700 0.105 0.000 2.084 513 N HA -0.204 4.536 4.740 -0.001 0.000 0.190 513 N C 1.969 177.436 175.510 -0.070 0.000 1.030 513 N CA 1.491 54.528 53.050 -0.022 0.000 0.849 513 N CB -0.581 37.870 38.487 -0.060 0.000 1.012 513 N HN 0.313 nan 8.380 nan 0.000 0.423 514 R N 0.518 121.006 120.500 -0.020 0.000 2.091 514 R HA 0.000 4.340 4.340 -0.001 0.000 0.238 514 R C 2.009 178.278 176.300 -0.053 0.000 1.136 514 R CA 1.536 57.633 56.100 -0.006 0.000 0.959 514 R CB -0.153 30.177 30.300 0.050 0.000 0.856 514 R HN 0.084 nan 8.270 nan 0.000 0.437 515 S N 0.220 115.870 115.700 -0.084 0.000 2.368 515 S HA -0.124 4.346 4.470 -0.001 0.000 0.225 515 S C 1.863 176.336 174.600 -0.211 0.000 1.030 515 S CA 1.333 59.455 58.200 -0.129 0.000 0.999 515 S CB -0.080 63.037 63.200 -0.138 0.000 0.844 515 S HN 0.296 nan 8.310 nan 0.000 0.459 516 M N 1.057 120.456 119.600 -0.335 0.000 2.117 516 M HA -0.022 4.457 4.480 -0.001 0.000 0.262 516 M C 2.129 178.316 176.300 -0.189 0.000 1.065 516 M CA 1.354 56.454 55.300 -0.334 0.000 1.114 516 M CB -1.059 31.289 32.600 -0.420 0.000 1.361 516 M HN 0.268 nan 8.290 nan 0.000 0.408 517 R N -0.122 120.300 120.500 -0.131 0.000 2.075 517 R HA -0.050 4.290 4.340 -0.001 0.000 0.232 517 R C 2.346 178.600 176.300 -0.076 0.000 1.126 517 R CA 1.434 57.485 56.100 -0.082 0.000 0.963 517 R CB -0.497 29.776 30.300 -0.045 0.000 0.858 517 R HN 0.377 nan 8.270 nan 0.000 0.435 518 A N 1.463 124.238 122.820 -0.076 0.000 1.883 518 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 518 A C 2.160 179.704 177.584 -0.067 0.000 1.186 518 A CA 1.178 53.176 52.037 -0.065 0.000 0.624 518 A CB -0.599 18.366 19.000 -0.058 0.000 0.822 518 A HN 0.318 nan 8.150 nan 0.000 0.444 519 L N -0.691 120.481 121.223 -0.083 0.000 2.017 519 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 519 L C 2.839 179.668 176.870 -0.068 0.000 1.073 519 L CA 1.602 56.398 54.840 -0.074 0.000 0.745 519 L CB -0.409 41.595 42.059 -0.092 0.000 0.894 519 L HN 0.389 nan 8.230 nan 0.000 0.432 520 A N -0.125 122.645 122.820 -0.083 0.000 1.917 520 A HA -0.324 3.995 4.320 -0.001 0.000 0.219 520 A C 2.387 179.940 177.584 -0.052 0.000 1.182 520 A CA 2.269 54.264 52.037 -0.070 0.000 0.633 520 A CB -0.667 18.286 19.000 -0.079 0.000 0.819 520 A HN 0.521 nan 8.150 nan 0.000 0.448 521 K N -0.463 119.907 120.400 -0.051 0.000 2.097 521 K HA -0.168 4.152 4.320 -0.001 0.000 0.206 521 K C 2.118 178.696 176.600 -0.037 0.000 1.049 521 K CA 1.994 58.256 56.287 -0.043 0.000 0.933 521 K CB -0.359 32.114 32.500 -0.045 0.000 0.717 521 K HN 0.657 nan 8.250 nan 0.000 0.442 522 T N -1.010 113.521 114.554 -0.038 0.000 2.962 522 T HA -0.023 4.327 4.350 -0.001 0.000 0.270 522 T C 1.389 176.073 174.700 -0.026 0.000 1.088 522 T CA 0.757 62.838 62.100 -0.031 0.000 1.127 522 T CB 0.013 68.862 68.868 -0.030 0.000 0.883 522 T HN 0.073 nan 8.240 nan 0.000 0.493 523 K N 0.987 121.370 120.400 -0.028 0.000 2.404 523 K HA 0.299 4.618 4.320 -0.001 0.000 0.194 523 K C 1.521 178.109 176.600 -0.020 0.000 1.023 523 K CA 0.547 56.821 56.287 -0.022 0.000 1.094 523 K CB 0.048 32.534 32.500 -0.023 0.000 0.841 523 K HN 0.598 nan 8.250 nan 0.000 0.523 524 G N 1.796 110.583 108.800 -0.023 0.000 2.147 524 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.244 524 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.244 524 G C 0.093 174.980 174.900 -0.021 0.000 1.005 524 G CA 0.497 45.585 45.100 -0.020 0.000 0.713 524 G HN 0.253 nan 8.290 nan 0.000 0.515 525 M N -0.184 119.400 119.600 -0.027 0.000 2.796 525 M HA 0.693 5.173 4.480 -0.001 0.000 0.303 525 M C 0.244 176.523 176.300 -0.035 0.000 1.240 525 M CA -0.493 54.790 55.300 -0.029 0.000 0.831 525 M CB 2.459 35.040 32.600 -0.032 0.000 1.750 525 M HN 0.576 nan 8.290 nan 0.000 0.484 526 S N 0.983 116.662 115.700 -0.035 0.000 2.541 526 S HA 0.812 5.281 4.470 -0.001 0.000 0.280 526 S C -1.501 173.072 174.600 -0.045 0.000 1.112 526 S CA -0.870 57.307 58.200 -0.038 0.000 0.925 526 S CB 2.037 65.220 63.200 -0.029 0.000 1.067 526 S HN 0.611 nan 8.310 nan 0.000 0.479 527 L N 2.790 123.980 121.223 -0.055 0.000 2.349 527 L HA 0.834 5.174 4.340 -0.001 0.000 0.278 527 L C -0.202 176.622 176.870 -0.076 0.000 0.996 527 L CA 0.224 55.023 54.840 -0.067 0.000 0.825 527 L CB 1.762 43.769 42.059 -0.087 0.000 1.243 527 L HN 1.117 nan 8.230 nan 0.000 0.412 528 S N 2.249 117.883 115.700 -0.109 0.000 2.851 528 S HA 0.463 4.933 4.470 -0.001 0.000 0.317 528 S C 0.573 174.947 174.600 -0.378 0.000 1.144 528 S CA -0.045 58.016 58.200 -0.232 0.000 0.862 528 S CB 0.975 64.072 63.200 -0.171 0.000 1.259 528 S HN 0.717 nan 8.310 nan 0.000 0.564 529 E N -0.096 119.633 120.200 -0.786 0.000 2.418 529 E HA -0.127 4.223 4.350 -0.001 0.000 0.197 529 E C 0.877 177.205 176.600 -0.453 0.000 1.026 529 E CA 0.805 56.702 56.400 -0.839 0.000 0.862 529 E CB -0.413 28.497 29.700 -1.317 0.000 0.799 529 E HN 0.712 nan 8.360 nan 0.000 0.518 530 H N 1.026 119.992 119.070 -0.172 0.000 2.418 530 H HA 0.446 5.001 4.556 -0.001 0.000 0.300 530 H C 1.014 176.310 175.328 -0.054 0.000 1.041 530 H CA 1.112 57.115 56.048 -0.075 0.000 1.364 530 H CB 0.806 30.528 29.762 -0.067 0.000 1.439 530 H HN 0.313 nan 8.280 nan 0.000 0.540 531 A N 0.268 123.120 122.820 0.052 0.000 2.490 531 A HA 0.387 4.706 4.320 -0.001 0.000 0.292 531 A C -1.997 175.579 177.584 -0.014 0.000 1.047 531 A CA -0.714 51.333 52.037 0.017 0.000 0.632 531 A CB 0.519 19.538 19.000 0.032 0.000 1.323 531 A HN 0.078 nan 8.150 nan 0.000 0.448 532 L N 1.618 122.830 121.223 -0.019 0.000 2.272 532 L HA 0.794 5.133 4.340 -0.001 0.000 0.289 532 L C -0.003 176.857 176.870 -0.018 0.000 1.032 532 L CA 0.523 55.344 54.840 -0.031 0.000 0.810 532 L CB 1.258 43.294 42.059 -0.039 0.000 1.205 532 L HN 1.167 nan 8.230 nan 0.000 0.422 533 S N 0.986 116.675 115.700 -0.019 0.000 2.618 533 S HA 0.688 5.158 4.470 -0.001 0.000 0.277 533 S C -0.301 174.290 174.600 -0.015 0.000 1.138 533 S CA -0.397 57.795 58.200 -0.013 0.000 0.844 533 S CB 1.074 64.268 63.200 -0.009 0.000 1.127 533 S HN 0.814 nan 8.310 nan 0.000 0.474 534 T N -0.203 114.344 114.554 -0.012 0.000 2.903 534 T HA 0.523 4.872 4.350 -0.001 0.000 0.314 534 T C 0.712 175.404 174.700 -0.013 0.000 1.078 534 T CA -0.174 61.919 62.100 -0.012 0.000 1.114 534 T CB -0.150 68.713 68.868 -0.008 0.000 0.987 534 T HN 1.347 nan 8.240 nan 0.000 0.548 535 A N 2.273 125.085 122.820 -0.015 0.000 2.520 535 A HA 0.466 4.786 4.320 -0.001 0.000 0.235 535 A C 1.011 178.588 177.584 -0.012 0.000 1.065 535 A CA -0.393 51.636 52.037 -0.015 0.000 0.764 535 A CB -0.482 18.509 19.000 -0.016 0.000 1.002 535 A HN 1.678 nan 8.150 nan 0.000 0.502 536 V N 1.240 121.147 119.914 -0.011 0.000 2.843 536 V HA 0.355 4.475 4.120 -0.001 0.000 0.305 536 V C 0.484 176.574 176.094 -0.007 0.000 1.065 536 V CA -0.653 61.642 62.300 -0.009 0.000 1.116 536 V CB 0.510 32.328 31.823 -0.009 0.000 0.968 536 V HN 0.593 nan 8.190 nan 0.000 0.487 537 V N 6.261 126.172 119.914 -0.005 0.000 2.439 537 V HA 0.336 4.455 4.120 -0.001 0.000 0.271 537 V C 0.788 176.883 176.094 0.001 0.000 1.040 537 V CA -0.255 62.044 62.300 -0.002 0.000 1.002 537 V CB 0.209 32.031 31.823 -0.001 0.000 1.000 537 V HN 0.907 nan 8.190 nan 0.000 0.477 538 R N 3.046 123.548 120.500 0.004 0.000 2.546 538 R HA 0.462 4.802 4.340 -0.001 0.000 0.266 538 R C 0.391 176.703 176.300 0.020 0.000 1.086 538 R CA 0.116 56.222 56.100 0.010 0.000 1.160 538 R CB 0.435 30.741 30.300 0.009 0.000 1.138 538 R HN 0.787 nan 8.270 nan 0.000 0.567 539 N N -1.109 117.612 118.700 0.035 0.000 2.448 539 N HA 0.090 4.829 4.740 -0.001 0.000 0.274 539 N C 0.831 176.384 175.510 0.072 0.000 1.239 539 N CA -0.147 52.939 53.050 0.059 0.000 0.982 539 N CB -0.007 38.526 38.487 0.077 0.000 1.199 539 N HN 0.441 nan 8.380 nan 0.000 0.576 540 T N -0.374 114.238 114.554 0.097 0.000 3.007 540 T HA -0.057 4.293 4.350 -0.001 0.000 0.270 540 T C 0.721 175.410 174.700 -0.019 0.000 1.107 540 T CA 1.495 63.616 62.100 0.034 0.000 1.118 540 T CB -0.299 68.581 68.868 0.020 0.000 0.889 540 T HN 0.689 nan 8.240 nan 0.000 0.506 541 H N -0.248 118.818 119.070 -0.008 0.000 2.562 541 H HA 0.380 4.935 4.556 -0.001 0.000 0.267 541 H C 1.795 177.117 175.328 -0.009 0.000 0.959 541 H CA 0.442 56.485 56.048 -0.008 0.000 1.204 541 H CB 0.204 29.962 29.762 -0.007 0.000 1.430 541 H HN 0.414 nan 8.280 nan 0.000 0.545 542 G N -0.457 108.403 108.800 0.099 0.000 2.144 542 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.218 542 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.218 542 G C -0.095 174.830 174.900 0.042 0.000 0.988 542 G CA -0.028 45.101 45.100 0.048 0.000 0.659 542 G HN 0.376 nan 8.290 nan 0.000 0.522 543 C N 1.128 120.459 119.300 0.053 0.000 2.350 543 C HA 0.810 5.269 4.460 -0.001 0.000 0.348 543 C C 1.100 176.098 174.990 0.013 0.000 1.260 543 C CA -0.205 58.827 59.018 0.023 0.000 1.966 543 C CB 0.542 28.287 27.740 0.008 0.000 2.380 543 C HN 1.009 nan 8.230 nan 0.000 0.535 544 K N 1.213 121.615 120.400 0.004 0.000 2.405 544 K HA 0.392 4.711 4.320 -0.001 0.000 0.276 544 K C 0.507 177.106 176.600 -0.002 0.000 1.099 544 K CA 0.887 57.174 56.287 0.000 0.000 1.120 544 K CB -0.803 31.695 32.500 -0.003 0.000 0.877 544 K HN 1.149 nan 8.250 nan 0.000 0.472 545 V N 1.230 121.144 119.914 0.000 0.000 3.307 545 V HA 0.537 4.656 4.120 -0.001 0.000 0.253 545 V C 1.084 177.176 176.094 -0.004 0.000 1.149 545 V CA 1.602 63.901 62.300 -0.001 0.000 1.112 545 V CB -0.094 31.731 31.823 0.004 0.000 0.777 545 V HN 1.161 nan 8.190 nan 0.000 0.464 546 G N -0.425 108.373 108.800 -0.004 0.000 2.632 546 G HA2 0.553 4.512 3.960 -0.001 0.000 0.292 546 G HA3 0.553 4.512 3.960 -0.001 0.000 0.292 546 G C -3.506 171.390 174.900 -0.008 0.000 1.465 546 G CA -0.439 44.657 45.100 -0.006 0.000 0.824 546 G HN 0.033 nan 8.290 nan 0.000 0.509 547 P HA 0.415 nan 4.420 nan 0.000 0.276 547 P C 0.583 177.877 177.300 -0.010 0.000 1.252 547 P CA 0.007 63.100 63.100 -0.012 0.000 0.802 547 P CB 1.535 33.225 31.700 -0.017 0.000 1.035 548 G N 0.947 109.741 108.800 -0.010 0.000 2.557 548 G HA2 0.342 4.301 3.960 -0.001 0.000 0.292 548 G HA3 0.342 4.301 3.960 -0.001 0.000 0.292 548 G C -0.347 174.548 174.900 -0.008 0.000 1.237 548 G CA -0.835 44.260 45.100 -0.009 0.000 0.978 548 G HN 0.398 nan 8.290 nan 0.000 0.498 549 R N -0.956 119.540 120.500 -0.006 0.000 2.357 549 R HA 0.333 4.673 4.340 -0.001 0.000 0.296 549 R C -0.517 175.781 176.300 -0.003 0.000 1.052 549 R CA -0.533 55.565 56.100 -0.004 0.000 0.988 549 R CB 1.657 31.956 30.300 -0.001 0.000 1.025 549 R HN 0.212 nan 8.270 nan 0.000 0.469 550 V N 5.452 125.365 119.914 -0.002 0.000 2.508 550 V HA 0.104 4.223 4.120 -0.001 0.000 0.281 550 V C 0.453 176.549 176.094 0.004 0.000 1.041 550 V CA -0.138 62.162 62.300 0.001 0.000 1.016 550 V CB 0.831 32.656 31.823 0.003 0.000 0.984 550 V HN 0.515 nan 8.190 nan 0.000 0.478 551 L N 7.679 128.903 121.223 0.003 0.000 2.265 551 L HA 0.370 4.710 4.340 -0.001 0.000 0.288 551 L C -2.196 174.680 176.870 0.010 0.000 1.058 551 L CA -1.789 53.055 54.840 0.006 0.000 0.809 551 L CB 1.017 43.077 42.059 0.002 0.000 1.179 551 L HN 0.431 nan 8.230 nan 0.000 0.429 552 P HA -0.013 nan 4.420 nan 0.000 0.262 552 P C -0.361 176.950 177.300 0.018 0.000 1.182 552 P CA 0.200 63.312 63.100 0.020 0.000 0.761 552 P CB 0.413 32.129 31.700 0.026 0.000 0.795 553 T N 0.201 114.763 114.554 0.014 0.000 3.201 553 T HA 0.343 4.692 4.350 -0.001 0.000 0.338 553 T C -2.440 172.260 174.700 -0.001 0.000 1.095 553 T CA -1.705 60.403 62.100 0.013 0.000 1.426 553 T CB 0.929 69.802 68.868 0.008 0.000 0.956 553 T HN 0.035 nan 8.240 nan 0.000 0.551 554 P HA 0.007 nan 4.420 nan 0.000 0.218 554 P C 0.782 178.067 177.300 -0.026 0.000 1.149 554 P CA 1.247 64.337 63.100 -0.017 0.000 0.817 554 P CB 0.155 31.873 31.700 0.030 0.000 0.785 555 T N -5.620 108.938 114.554 0.007 0.000 2.883 555 T HA 0.328 4.678 4.350 -0.001 0.000 0.296 555 T C 0.782 175.522 174.700 0.067 0.000 1.117 555 T CA -0.839 61.269 62.100 0.015 0.000 1.006 555 T CB 1.759 70.642 68.868 0.025 0.000 1.191 555 T HN -0.152 nan 8.240 nan 0.000 0.508 556 E N 0.194 120.462 120.200 0.113 0.000 2.097 556 E HA -0.173 4.176 4.350 -0.001 0.000 0.196 556 E C 1.850 178.739 176.600 0.480 0.000 1.000 556 E CA 1.073 57.647 56.400 0.290 0.000 0.804 556 E CB -0.012 29.933 29.700 0.408 0.000 0.740 556 E HN 0.459 nan 8.360 nan 0.000 0.454 557 K N 0.928 121.521 120.400 0.322 0.000 2.074 557 K HA -0.187 4.132 4.320 -0.001 0.000 0.209 557 K C 1.645 178.403 176.600 0.264 0.000 1.048 557 K CA 1.168 57.614 56.287 0.265 0.000 0.926 557 K CB -0.352 32.133 32.500 -0.024 0.000 0.713 557 K HN 0.235 nan 8.250 nan 0.000 0.444 558 D N 0.644 121.141 120.400 0.162 0.000 2.123 558 D HA -0.129 4.510 4.640 -0.001 0.000 0.196 558 D C 2.048 178.418 176.300 0.117 0.000 0.992 558 D CA 1.004 55.071 54.000 0.112 0.000 0.833 558 D CB -0.052 40.788 40.800 0.066 0.000 0.954 558 D HN -0.034 nan 8.370 nan 0.000 0.455 559 V N 0.721 120.708 119.914 0.123 0.000 2.307 559 V HA -0.221 3.899 4.120 -0.001 0.000 0.245 559 V C 2.224 178.314 176.094 -0.007 0.000 1.045 559 V CA 1.313 63.619 62.300 0.011 0.000 1.024 559 V CB -0.699 31.070 31.823 -0.091 0.000 0.651 559 V HN 0.049 nan 8.190 nan 0.000 0.449 560 F N 0.362 120.367 119.950 0.091 0.000 2.171 560 F HA -0.125 4.401 4.527 -0.001 0.000 0.300 560 F C 2.589 178.430 175.800 0.069 0.000 1.090 560 F CA 1.960 60.015 58.000 0.091 0.000 1.293 560 F CB -0.475 38.618 39.000 0.155 0.000 1.013 560 F HN -0.015 nan 8.300 nan 0.000 0.486 561 R N 0.908 121.559 120.500 0.253 0.000 2.070 561 R HA -0.157 4.183 4.340 -0.001 0.000 0.232 561 R C 2.130 178.483 176.300 0.089 0.000 1.138 561 R CA 1.615 57.803 56.100 0.147 0.000 0.936 561 R CB -0.676 29.692 30.300 0.114 0.000 0.839 561 R HN 0.276 nan 8.270 nan 0.000 0.429 562 L N 0.833 122.094 121.223 0.063 0.000 2.261 562 L HA -0.149 4.191 4.340 -0.001 0.000 0.216 562 L C 1.818 178.699 176.870 0.017 0.000 1.114 562 L CA 0.827 55.685 54.840 0.031 0.000 0.777 562 L CB -0.144 41.924 42.059 0.016 0.000 0.910 562 L HN 0.319 nan 8.230 nan 0.000 0.440 563 L N -0.392 120.840 121.223 0.016 0.000 2.629 563 L HA 0.197 4.536 4.340 -0.001 0.000 0.230 563 L C 1.424 178.310 176.870 0.026 0.000 1.151 563 L CA 0.163 55.000 54.840 -0.004 0.000 0.924 563 L CB -0.418 41.609 42.059 -0.053 0.000 1.137 563 L HN 0.395 nan 8.230 nan 0.000 0.457 564 G N 0.810 109.640 108.800 0.051 0.000 2.296 564 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.282 564 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.282 564 G C 0.090 175.039 174.900 0.081 0.000 1.014 564 G CA 0.228 45.363 45.100 0.058 0.000 0.812 564 G HN 0.189 nan 8.290 nan 0.000 0.508 565 L N 0.788 122.088 121.223 0.128 0.000 2.479 565 L HA 0.619 4.958 4.340 -0.001 0.000 0.249 565 L C -1.268 175.723 176.870 0.202 0.000 1.178 565 L CA -1.794 53.161 54.840 0.191 0.000 0.811 565 L CB 0.413 42.670 42.059 0.330 0.000 1.187 565 L HN 0.039 nan 8.230 nan 0.000 0.480 566 P HA 0.142 nan 4.420 nan 0.000 0.298 566 P C -1.380 175.941 177.300 0.035 0.000 1.314 566 P CA -0.560 62.607 63.100 0.111 0.000 0.854 566 P CB 0.656 32.396 31.700 0.067 0.000 1.019 567 Y N 3.709 123.864 120.300 -0.240 0.000 2.717 567 Y HA 0.056 4.606 4.550 -0.001 0.000 0.330 567 Y C 0.529 176.051 175.900 -0.630 0.000 1.217 567 Y CA 0.330 57.974 58.100 -0.761 0.000 1.506 567 Y CB 0.544 38.709 38.460 -0.492 0.000 1.268 567 Y HN 0.326 nan 8.280 nan 0.000 0.561 568 R N 5.070 124.649 120.500 -1.536 0.000 2.437 568 R HA 0.212 4.551 4.340 -0.001 0.000 0.310 568 R C -0.842 174.816 176.300 -1.070 0.000 0.955 568 R CA -0.907 54.699 56.100 -0.823 0.000 0.851 568 R CB 1.063 31.198 30.300 -0.275 0.000 1.161 568 R HN 0.748 nan 8.270 nan 0.000 0.446 569 E N 3.985 123.823 120.200 -0.603 0.000 2.398 569 E HA 0.058 4.407 4.350 -0.001 0.000 0.263 569 E C -1.818 174.566 176.600 -0.359 0.000 1.046 569 E CA -1.523 54.650 56.400 -0.379 0.000 0.908 569 E CB 1.021 30.635 29.700 -0.143 0.000 0.963 569 E HN 0.335 nan 8.360 nan 0.000 0.431 570 P HA -0.264 nan 4.420 nan 0.000 0.216 570 P C 0.486 177.636 177.300 -0.250 0.000 1.157 570 P CA 2.318 65.271 63.100 -0.245 0.000 0.880 570 P CB 0.092 31.710 31.700 -0.136 0.000 0.791 571 A N -0.572 122.129 122.820 -0.198 0.000 2.178 571 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 571 A C 1.709 179.158 177.584 -0.224 0.000 1.157 571 A CA 1.397 53.324 52.037 -0.184 0.000 0.689 571 A CB -0.728 18.186 19.000 -0.143 0.000 0.787 571 A HN 0.118 nan 8.150 nan 0.000 0.465 572 E N -0.509 119.531 120.200 -0.268 0.000 2.501 572 E HA 0.087 4.437 4.350 -0.001 0.000 0.200 572 E C 0.175 176.557 176.600 -0.363 0.000 1.016 572 E CA 0.016 56.243 56.400 -0.288 0.000 0.921 572 E CB 0.214 29.773 29.700 -0.236 0.000 1.034 572 E HN 0.581 nan 8.360 nan 0.000 0.468 573 R N 0.953 121.184 120.500 -0.448 0.000 3.179 573 R HA 0.137 4.477 4.340 -0.001 0.000 0.317 573 R C 0.065 176.178 176.300 -0.311 0.000 1.331 573 R CA -0.103 55.610 56.100 -0.644 0.000 1.184 573 R CB 0.282 29.905 30.300 -1.127 0.000 1.408 573 R HN -0.099 nan 8.270 nan 0.000 0.598 574 D N 0.461 120.698 120.400 -0.271 0.000 2.323 574 D HA -0.021 4.618 4.640 -0.001 0.000 0.209 574 D C 0.243 176.709 176.300 0.276 0.000 0.973 574 D CA 0.935 54.876 54.000 -0.098 0.000 0.874 574 D CB 0.233 40.838 40.800 -0.325 0.000 0.930 574 D HN 0.330 nan 8.370 nan 0.000 0.521 575 W N 0.000 121.416 121.300 0.193 0.000 2.388 575 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 575 W CA 0.000 57.493 57.345 0.246 0.000 1.226 575 W CB 0.000 29.514 29.460 0.090 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535