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 2gws_1_M 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 0.000 174.496 174.700 -0.339 0.000 1.109 250 T CA 0.000 61.983 62.100 -0.196 0.000 1.349 250 T CB 0.000 68.724 68.868 -0.240 0.000 0.612 251 N N 2.294 120.888 118.700 -0.176 0.000 2.402 251 N HA 0.073 4.813 4.740 0.000 0.000 0.259 251 N C 0.914 176.351 175.510 -0.123 0.000 1.167 251 N CA -0.048 52.946 53.050 -0.093 0.000 0.949 251 N CB 0.307 38.804 38.487 0.017 0.000 1.212 251 N HN 0.558 nan 8.380 nan 0.000 0.493 252 H N 2.014 121.144 119.070 0.100 0.000 2.547 252 H HA 0.144 4.700 4.556 0.000 0.000 0.266 252 H C -0.103 175.312 175.328 0.145 0.000 0.988 252 H CA 0.311 56.423 56.048 0.108 0.000 1.147 252 H CB 0.415 30.222 29.762 0.076 0.000 1.365 252 H HN 0.550 nan 8.280 nan 0.000 0.589 253 N N 0.792 119.583 118.700 0.151 0.000 2.433 253 N HA -0.005 4.736 4.740 0.000 0.000 0.270 253 N C 1.391 176.822 175.510 -0.132 0.000 1.354 253 N CA -0.011 53.015 53.050 -0.040 0.000 0.889 253 N CB 0.888 39.347 38.487 -0.047 0.000 1.285 253 N HN 0.144 nan 8.380 nan 0.000 0.503 254 L N 2.311 123.559 121.223 0.043 0.000 2.042 254 L HA -0.190 4.150 4.340 0.000 0.000 0.210 254 L C 2.456 179.353 176.870 0.045 0.000 1.076 254 L CA 2.028 56.899 54.840 0.052 0.000 0.749 254 L CB -0.626 41.493 42.059 0.100 0.000 0.893 254 L HN 0.366 nan 8.230 nan 0.000 0.432 255 H N -1.504 117.591 119.070 0.041 0.000 2.518 255 H HA -0.127 4.429 4.556 0.000 0.000 0.292 255 H C 1.986 177.339 175.328 0.042 0.000 1.068 255 H CA 1.907 57.980 56.048 0.042 0.000 1.275 255 H CB -0.546 29.240 29.762 0.041 0.000 1.375 255 H HN 0.489 nan 8.280 nan 0.000 0.563 256 I N 1.233 121.617 120.570 -0.310 0.000 2.899 256 I HA -0.140 4.030 4.170 0.000 0.000 0.257 256 I C 2.742 178.801 176.117 -0.096 0.000 1.115 256 I CA 1.011 62.190 61.300 -0.202 0.000 1.451 256 I CB -0.191 37.628 38.000 -0.301 0.000 1.251 256 I HN 0.275 nan 8.210 nan 0.000 0.456 257 T N -1.143 113.350 114.554 -0.103 0.000 2.778 257 T HA -0.217 4.133 4.350 0.000 0.000 0.269 257 T C 1.578 176.270 174.700 -0.015 0.000 1.050 257 T CA 1.587 63.653 62.100 -0.057 0.000 1.137 257 T CB -0.480 68.352 68.868 -0.059 0.000 0.860 257 T HN 0.329 nan 8.240 nan 0.000 0.468 258 E N 1.377 121.577 120.200 0.000 0.000 2.038 258 E HA -0.124 4.226 4.350 0.000 0.000 0.195 258 E C 2.893 179.505 176.600 0.020 0.000 1.000 258 E CA 1.894 58.306 56.400 0.020 0.000 0.803 258 E CB -0.365 29.358 29.700 0.038 0.000 0.750 258 E HN 0.777 nan 8.360 nan 0.000 0.448 259 K N 1.160 121.576 120.400 0.026 0.000 2.026 259 K HA -0.115 4.205 4.320 0.000 0.000 0.208 259 K C 1.989 178.609 176.600 0.034 0.000 1.048 259 K CA 1.463 57.766 56.287 0.027 0.000 0.929 259 K CB -1.193 31.332 32.500 0.041 0.000 0.713 259 K HN 0.069 nan 8.250 nan 0.000 0.439 260 L N 0.143 121.398 121.223 0.053 0.000 2.042 260 L HA -0.203 4.137 4.340 0.000 0.000 0.210 260 L C 2.877 179.812 176.870 0.109 0.000 1.076 260 L CA 1.847 56.763 54.840 0.127 0.000 0.749 260 L CB -0.418 41.704 42.059 0.105 0.000 0.893 260 L HN 0.530 nan 8.230 nan 0.000 0.432 261 E N -0.264 119.966 120.200 0.050 0.000 2.160 261 E HA -0.202 4.148 4.350 0.000 0.000 0.195 261 E C 2.203 178.799 176.600 -0.008 0.000 0.991 261 E CA 1.145 57.561 56.400 0.027 0.000 0.810 261 E CB 0.101 29.811 29.700 0.016 0.000 0.742 261 E HN 0.244 nan 8.360 nan 0.000 0.466 262 V N 0.691 120.592 119.914 -0.022 0.000 2.295 262 V HA -0.267 3.853 4.120 0.000 0.000 0.246 262 V C 2.283 178.299 176.094 -0.130 0.000 1.049 262 V CA 1.495 63.759 62.300 -0.061 0.000 1.024 262 V CB -0.353 31.437 31.823 -0.056 0.000 0.648 262 V HN 0.332 nan 8.190 nan 0.000 0.447 263 L N -0.257 120.872 121.223 -0.157 0.000 2.046 263 L HA -0.157 4.183 4.340 0.000 0.000 0.208 263 L C 2.698 179.314 176.870 -0.423 0.000 1.077 263 L CA 1.553 56.178 54.840 -0.357 0.000 0.747 263 L CB -0.656 41.219 42.059 -0.306 0.000 0.896 263 L HN 0.364 nan 8.230 nan 0.000 0.432 264 A N -0.022 122.652 122.820 -0.243 0.000 1.892 264 A HA -0.309 4.011 4.320 0.000 0.000 0.218 264 A C 2.262 179.798 177.584 -0.079 0.000 1.188 264 A CA 2.285 54.247 52.037 -0.124 0.000 0.631 264 A CB -0.504 18.522 19.000 0.042 0.000 0.822 264 A HN 0.256 nan 8.150 nan 0.000 0.447 265 K N 0.099 120.450 120.400 -0.082 0.000 2.097 265 K HA 0.025 4.345 4.320 0.000 0.000 0.206 265 K C 1.991 178.526 176.600 -0.107 0.000 1.049 265 K CA 1.654 57.901 56.287 -0.066 0.000 0.933 265 K CB -0.653 31.817 32.500 -0.050 0.000 0.717 265 K HN 0.343 nan 8.250 nan 0.000 0.442 266 A N -0.426 122.277 122.820 -0.194 0.000 1.902 266 A HA -0.154 4.166 4.320 0.000 0.000 0.217 266 A C 2.027 179.469 177.584 -0.236 0.000 1.181 266 A CA 1.612 53.493 52.037 -0.259 0.000 0.623 266 A CB -0.932 17.831 19.000 -0.394 0.000 0.818 266 A HN 0.407 nan 8.150 nan 0.000 0.443 267 Y N -0.159 120.030 120.300 -0.185 0.000 2.293 267 Y HA -0.087 4.463 4.550 0.000 0.000 0.291 267 Y C 3.108 178.925 175.900 -0.138 0.000 1.137 267 Y CA 0.815 58.812 58.100 -0.172 0.000 1.202 267 Y CB -0.719 37.603 38.460 -0.231 0.000 0.990 267 Y HN 0.354 nan 8.280 nan 0.000 0.537 268 S N -0.134 115.579 115.700 0.021 0.000 2.348 268 S HA -0.156 4.314 4.470 0.000 0.000 0.221 268 S C 2.251 176.824 174.600 -0.045 0.000 1.033 268 S CA 1.705 59.888 58.200 -0.028 0.000 1.010 268 S CB -0.817 62.363 63.200 -0.034 0.000 0.891 268 S HN 0.319 nan 8.310 nan 0.000 0.442 269 V N -0.019 119.867 119.914 -0.046 0.000 2.759 269 V HA -0.016 4.104 4.120 0.000 0.000 0.256 269 V C 1.885 177.947 176.094 -0.053 0.000 1.080 269 V CA 1.628 63.900 62.300 -0.046 0.000 1.101 269 V CB -1.039 30.756 31.823 -0.046 0.000 0.698 269 V HN 0.498 nan 8.190 nan 0.000 0.477 270 Q N 0.916 120.686 119.800 -0.051 0.000 2.451 270 Q HA 0.293 4.633 4.340 0.000 0.000 0.206 270 Q C 1.775 177.755 176.000 -0.034 0.000 0.947 270 Q CA 0.690 56.465 55.803 -0.047 0.000 0.937 270 Q CB 0.405 29.122 28.738 -0.034 0.000 1.025 270 Q HN 0.933 nan 8.270 nan 0.000 0.511 271 G N 1.308 110.082 108.800 -0.043 0.000 2.176 271 G HA2 -0.204 3.756 3.960 0.000 0.000 0.232 271 G HA3 -0.204 3.756 3.960 0.000 0.000 0.232 271 G C -0.044 174.808 174.900 -0.081 0.000 0.986 271 G CA 0.020 45.080 45.100 -0.067 0.000 0.643 271 G HN 0.325 nan 8.290 nan 0.000 0.522 272 D N 1.486 121.859 120.400 -0.044 0.000 2.608 272 D HA 0.510 5.150 4.640 0.000 0.000 0.224 272 D C 1.888 178.104 176.300 -0.141 0.000 1.123 272 D CA 0.958 54.916 54.000 -0.069 0.000 1.030 272 D CB 0.041 40.814 40.800 -0.045 0.000 1.093 272 D HN 0.626 nan 8.370 nan 0.000 0.497 273 K N 1.228 121.461 120.400 -0.278 0.000 2.044 273 K HA -0.202 4.118 4.320 0.000 0.000 0.210 273 K C 1.897 178.229 176.600 -0.446 0.000 1.049 273 K CA 1.535 57.542 56.287 -0.466 0.000 0.927 273 K CB -1.331 30.698 32.500 -0.786 0.000 0.713 273 K HN 0.539 nan 8.250 nan 0.000 0.443 274 W N -0.065 121.217 121.300 -0.030 0.000 2.418 274 W HA 0.032 4.692 4.660 0.000 0.000 0.292 274 W C 2.647 179.145 176.519 -0.034 0.000 1.213 274 W CA 0.810 58.138 57.345 -0.029 0.000 1.283 274 W CB 0.097 29.536 29.460 -0.036 0.000 1.119 274 W HN 0.306 nan 8.180 nan 0.000 0.542 275 R N 1.037 121.595 120.500 0.096 0.000 2.096 275 R HA -0.132 4.208 4.340 0.000 0.000 0.235 275 R C 2.252 178.592 176.300 0.067 0.000 1.127 275 R CA 1.751 57.841 56.100 -0.017 0.000 0.968 275 R CB -0.561 29.524 30.300 -0.358 0.000 0.861 275 R HN 0.101 nan 8.270 nan 0.000 0.440 276 A N 1.161 123.985 122.820 0.007 0.000 1.877 276 A HA -0.178 4.142 4.320 0.000 0.000 0.216 276 A C 2.049 179.709 177.584 0.126 0.000 1.186 276 A CA 1.430 53.503 52.037 0.060 0.000 0.620 276 A CB -0.715 18.283 19.000 -0.003 0.000 0.822 276 A HN 0.407 nan 8.150 nan 0.000 0.443 277 L N 0.250 121.539 121.223 0.110 0.000 2.042 277 L HA -0.061 4.279 4.340 0.000 0.000 0.210 277 L C 2.380 179.335 176.870 0.142 0.000 1.076 277 L CA 2.430 57.359 54.840 0.149 0.000 0.749 277 L CB -1.134 41.062 42.059 0.229 0.000 0.893 277 L HN 0.310 nan 8.230 nan 0.000 0.432 278 G N -1.540 107.353 108.800 0.155 0.000 2.476 278 G HA2 -0.350 3.610 3.960 0.000 0.000 0.218 278 G HA3 -0.350 3.610 3.960 0.000 0.000 0.218 278 G C 1.410 176.333 174.900 0.038 0.000 1.164 278 G CA 1.209 46.356 45.100 0.079 0.000 0.768 278 G HN 0.475 nan 8.290 nan 0.000 0.560 279 Y N 1.319 121.609 120.300 -0.017 0.000 2.145 279 Y HA 0.015 4.565 4.550 0.000 0.000 0.286 279 Y C 3.199 179.058 175.900 -0.069 0.000 1.145 279 Y CA 0.872 58.958 58.100 -0.024 0.000 1.148 279 Y CB -0.640 37.843 38.460 0.038 0.000 0.981 279 Y HN 0.268 nan 8.280 nan 0.000 0.507 280 A N 0.159 123.045 122.820 0.110 0.000 1.917 280 A HA -0.276 4.044 4.320 0.000 0.000 0.219 280 A C 2.175 179.632 177.584 -0.212 0.000 1.182 280 A CA 2.231 54.250 52.037 -0.031 0.000 0.633 280 A CB -0.595 18.443 19.000 0.064 0.000 0.819 280 A HN 0.454 nan 8.150 nan 0.000 0.448 281 K N -0.473 119.834 120.400 -0.155 0.000 2.097 281 K HA 0.038 4.358 4.320 0.000 0.000 0.205 281 K C 2.311 178.762 176.600 -0.248 0.000 1.050 281 K CA 1.008 57.165 56.287 -0.216 0.000 0.938 281 K CB -0.303 32.133 32.500 -0.108 0.000 0.718 281 K HN 0.443 nan 8.250 nan 0.000 0.442 282 A N 1.442 124.138 122.820 -0.208 0.000 1.902 282 A HA -0.147 4.173 4.320 0.000 0.000 0.217 282 A C 2.132 179.568 177.584 -0.246 0.000 1.181 282 A CA 1.271 53.171 52.037 -0.229 0.000 0.623 282 A CB -0.605 18.240 19.000 -0.259 0.000 0.818 282 A HN 0.164 nan 8.150 nan 0.000 0.443 283 I N 0.126 120.556 120.570 -0.233 0.000 2.163 283 I HA -0.300 3.870 4.170 0.000 0.000 0.243 283 I C 2.155 178.032 176.117 -0.399 0.000 1.085 283 I CA 1.407 62.561 61.300 -0.243 0.000 1.347 283 I CB -0.490 37.403 38.000 -0.178 0.000 1.044 283 I HN 0.308 nan 8.210 nan 0.000 0.408 284 N N 1.089 119.418 118.700 -0.618 0.000 2.104 284 N HA -0.156 4.584 4.740 0.000 0.000 0.190 284 N C 1.848 176.925 175.510 -0.721 0.000 1.024 284 N CA 1.668 54.031 53.050 -1.146 0.000 0.853 284 N CB -0.452 37.172 38.487 -1.438 0.000 1.008 284 N HN 0.385 nan 8.380 nan 0.000 0.424 285 A N 0.957 123.539 122.820 -0.396 0.000 1.930 285 A HA -0.032 4.288 4.320 0.000 0.000 0.217 285 A C 2.390 179.924 177.584 -0.082 0.000 1.175 285 A CA 0.837 52.773 52.037 -0.168 0.000 0.627 285 A CB -0.670 18.233 19.000 -0.161 0.000 0.815 285 A HN 0.209 nan 8.150 nan 0.000 0.443 286 L N -0.718 120.415 121.223 -0.149 0.000 2.017 286 L HA -0.204 4.136 4.340 0.000 0.000 0.208 286 L C 2.580 179.470 176.870 0.034 0.000 1.073 286 L CA 1.758 56.553 54.840 -0.074 0.000 0.745 286 L CB -0.421 41.560 42.059 -0.129 0.000 0.894 286 L HN 0.337 nan 8.230 nan 0.000 0.432 287 K N -0.182 120.195 120.400 -0.038 0.000 2.152 287 K HA -0.142 4.178 4.320 0.000 0.000 0.206 287 K C 1.987 178.746 176.600 0.266 0.000 1.048 287 K CA 1.750 58.089 56.287 0.087 0.000 0.933 287 K CB -0.132 32.392 32.500 0.040 0.000 0.721 287 K HN 0.383 nan 8.250 nan 0.000 0.447 288 S N -0.259 115.641 115.700 0.333 0.000 2.556 288 S HA 0.089 4.559 4.470 0.000 0.000 0.216 288 S C 0.370 175.192 174.600 0.370 0.000 0.970 288 S CA -0.689 57.750 58.200 0.399 0.000 0.912 288 S CB -0.323 63.201 63.200 0.539 0.000 0.790 288 S HN 0.168 nan 8.310 nan 0.000 0.504 289 F N 4.085 124.148 119.950 0.187 0.000 2.529 289 F HA 0.148 4.675 4.527 0.000 0.000 0.365 289 F C 1.985 177.964 175.800 0.298 0.000 1.102 289 F CA -0.242 57.888 58.000 0.217 0.000 1.271 289 F CB 0.649 39.732 39.000 0.139 0.000 1.120 289 F HN 0.383 nan 8.300 nan 0.000 0.579 290 H N 2.750 121.587 119.070 -0.388 0.000 2.518 290 H HA -0.002 4.554 4.556 0.000 0.000 0.289 290 H C -0.243 174.872 175.328 -0.356 0.000 1.051 290 H CA 0.969 56.856 56.048 -0.268 0.000 1.280 290 H CB -0.078 29.478 29.762 -0.344 0.000 1.380 290 H HN 0.498 nan 8.280 nan 0.000 0.566 291 K N -0.774 119.128 120.400 -0.830 0.000 2.522 291 K HA 0.511 4.831 4.320 0.000 0.000 0.275 291 K C -3.414 173.120 176.600 -0.110 0.000 1.006 291 K CA -2.559 53.329 56.287 -0.666 0.000 0.890 291 K CB 1.617 33.641 32.500 -0.793 0.000 1.475 291 K HN -0.178 nan 8.250 nan 0.000 0.441 292 P HA 0.060 nan 4.420 nan 0.000 0.271 292 P C -0.694 176.713 177.300 0.177 0.000 1.216 292 P CA -0.526 62.674 63.100 0.168 0.000 0.776 292 P CB 0.723 32.522 31.700 0.165 0.000 0.881 293 V N 3.391 123.414 119.914 0.181 0.000 2.470 293 V HA 0.065 4.185 4.120 0.000 0.000 0.276 293 V C 1.473 177.624 176.094 0.095 0.000 1.040 293 V CA 0.829 63.198 62.300 0.115 0.000 1.008 293 V CB 0.199 32.004 31.823 -0.029 0.000 0.990 293 V HN 0.749 nan 8.190 nan 0.000 0.477 294 T N -0.309 114.298 114.554 0.090 0.000 3.044 294 T HA 0.261 4.611 4.350 0.000 0.000 0.260 294 T C 0.441 175.181 174.700 0.067 0.000 1.019 294 T CA 0.331 62.476 62.100 0.076 0.000 0.921 294 T CB 0.156 69.062 68.868 0.062 0.000 1.053 294 T HN 0.755 nan 8.240 nan 0.000 0.533 295 S N -0.799 114.939 115.700 0.062 0.000 2.570 295 S HA 0.473 4.943 4.470 0.000 0.000 0.270 295 S C 0.078 174.730 174.600 0.087 0.000 1.149 295 S CA -0.940 57.308 58.200 0.081 0.000 0.837 295 S CB 1.022 64.271 63.200 0.081 0.000 1.124 295 S HN 0.061 nan 8.310 nan 0.000 0.465 296 Y N 1.134 121.427 120.300 -0.013 0.000 2.181 296 Y HA -0.136 4.414 4.550 0.000 0.000 0.288 296 Y C 2.724 178.604 175.900 -0.032 0.000 1.146 296 Y CA 2.395 60.479 58.100 -0.026 0.000 1.164 296 Y CB -0.155 38.293 38.460 -0.020 0.000 0.982 296 Y HN 0.912 nan 8.280 nan 0.000 0.515 297 Q N 0.261 120.191 119.800 0.216 0.000 2.020 297 Q HA -0.292 4.048 4.340 0.000 0.000 0.202 297 Q C 2.348 178.355 176.000 0.012 0.000 0.982 297 Q CA 2.110 57.985 55.803 0.120 0.000 0.838 297 Q CB -0.305 28.497 28.738 0.106 0.000 0.899 297 Q HN 0.664 nan 8.270 nan 0.000 0.423 298 E N -0.410 119.800 120.200 0.017 0.000 2.058 298 E HA -0.263 4.087 4.350 0.000 0.000 0.194 298 E C 1.842 178.359 176.600 -0.139 0.000 0.997 298 E CA 1.153 57.549 56.400 -0.006 0.000 0.801 298 E CB -0.231 29.502 29.700 0.056 0.000 0.746 298 E HN 0.466 nan 8.360 nan 0.000 0.450 299 A N 0.671 123.378 122.820 -0.188 0.000 1.873 299 A HA -0.261 4.059 4.320 0.000 0.000 0.218 299 A C 2.499 179.904 177.584 -0.298 0.000 1.193 299 A CA 1.759 53.618 52.037 -0.296 0.000 0.629 299 A CB -1.148 17.666 19.000 -0.311 0.000 0.826 299 A HN 0.572 nan 8.150 nan 0.000 0.447 300 C N 0.285 119.415 119.300 -0.283 0.000 2.422 300 C HA -0.024 4.436 4.460 0.000 0.000 0.286 300 C C 3.168 178.073 174.990 -0.142 0.000 1.412 300 C CA 1.196 60.078 59.018 -0.227 0.000 1.786 300 C CB -1.457 26.169 27.740 -0.191 0.000 1.835 300 C HN 0.797 nan 8.230 nan 0.000 0.533 301 S N 0.035 115.664 115.700 -0.117 0.000 2.522 301 S HA 0.145 4.615 4.470 0.000 0.000 0.227 301 S C 0.406 174.956 174.600 -0.083 0.000 0.986 301 S CA 0.409 58.570 58.200 -0.064 0.000 0.929 301 S CB -0.523 62.671 63.200 -0.010 0.000 0.769 301 S HN 0.616 nan 8.310 nan 0.000 0.529 302 I N 3.092 123.561 120.570 -0.170 0.000 2.352 302 I HA 0.310 4.480 4.170 0.000 0.000 0.290 302 I C -2.608 173.428 176.117 -0.135 0.000 1.036 302 I CA -2.601 58.588 61.300 -0.185 0.000 1.336 302 I CB 0.875 38.653 38.000 -0.370 0.000 1.407 302 I HN -0.070 nan 8.210 nan 0.000 0.497 303 P HA 0.091 nan 4.420 nan 0.000 0.266 303 P C 0.778 178.024 177.300 -0.090 0.000 1.215 303 P CA 0.581 63.642 63.100 -0.066 0.000 0.763 303 P CB 0.662 32.346 31.700 -0.027 0.000 0.806 304 G N 2.891 111.629 108.800 -0.104 0.000 2.231 304 G HA2 -0.167 3.793 3.960 0.000 0.000 0.206 304 G HA3 -0.167 3.793 3.960 0.000 0.000 0.206 304 G C -0.050 174.752 174.900 -0.163 0.000 0.996 304 G CA -0.501 44.525 45.100 -0.124 0.000 0.645 304 G HN 0.473 nan 8.290 nan 0.000 0.498 305 I N 1.721 122.185 120.570 -0.177 0.000 2.410 305 I HA 0.621 4.791 4.170 0.000 0.000 0.286 305 I C 0.859 176.855 176.117 -0.202 0.000 1.009 305 I CA -0.388 60.783 61.300 -0.215 0.000 1.111 305 I CB 1.695 39.542 38.000 -0.255 0.000 1.262 305 I HN 0.181 nan 8.210 nan 0.000 0.443 306 G N 4.219 112.901 108.800 -0.196 0.000 2.938 306 G HA2 0.368 4.328 3.960 0.000 0.000 0.258 306 G HA3 0.368 4.328 3.960 0.000 0.000 0.258 306 G C 0.458 175.237 174.900 -0.203 0.000 1.356 306 G CA -0.468 44.532 45.100 -0.168 0.000 1.052 306 G HN 0.557 nan 8.290 nan 0.000 0.550 307 K N -0.477 119.845 120.400 -0.129 0.000 2.020 307 K HA -0.149 4.171 4.320 0.000 0.000 0.212 307 K C 2.669 179.229 176.600 -0.067 0.000 1.050 307 K CA 1.450 57.693 56.287 -0.072 0.000 0.929 307 K CB -0.129 32.411 32.500 0.067 0.000 0.714 307 K HN 0.297 nan 8.250 nan 0.000 0.443 308 R N 0.170 120.635 120.500 -0.060 0.000 2.083 308 R HA -0.130 4.210 4.340 0.000 0.000 0.237 308 R C 2.370 178.608 176.300 -0.103 0.000 1.137 308 R CA 1.690 57.760 56.100 -0.050 0.000 0.951 308 R CB -0.324 29.945 30.300 -0.052 0.000 0.851 308 R HN 0.128 nan 8.270 nan 0.000 0.434 309 M N 0.502 119.991 119.600 -0.186 0.000 2.159 309 M HA -0.065 4.415 4.480 0.000 0.000 0.263 309 M C 2.110 178.281 176.300 -0.215 0.000 1.063 309 M CA 1.563 56.720 55.300 -0.238 0.000 1.110 309 M CB -0.323 32.100 32.600 -0.295 0.000 1.374 309 M HN 0.197 nan 8.290 nan 0.000 0.411 310 A N -0.604 122.043 122.820 -0.288 0.000 1.902 310 A HA -0.199 4.121 4.320 0.000 0.000 0.217 310 A C 2.045 179.531 177.584 -0.164 0.000 1.181 310 A CA 1.931 53.717 52.037 -0.418 0.000 0.623 310 A CB -0.810 17.568 19.000 -1.037 0.000 0.818 310 A HN 0.622 nan 8.150 nan 0.000 0.443 311 E N -0.066 120.138 120.200 0.007 0.000 2.085 311 E HA -0.225 4.125 4.350 0.000 0.000 0.194 311 E C 2.077 178.717 176.600 0.067 0.000 0.994 311 E CA 1.573 58.062 56.400 0.148 0.000 0.801 311 E CB -0.172 29.608 29.700 0.133 0.000 0.743 311 E HN 0.635 nan 8.360 nan 0.000 0.453 312 K N 0.542 120.950 120.400 0.013 0.000 2.026 312 K HA -0.117 4.203 4.320 0.000 0.000 0.208 312 K C 2.217 178.822 176.600 0.008 0.000 1.048 312 K CA 1.084 57.381 56.287 0.016 0.000 0.929 312 K CB -0.190 32.313 32.500 0.005 0.000 0.713 312 K HN 0.098 nan 8.250 nan 0.000 0.439 313 I N 1.240 121.789 120.570 -0.035 0.000 2.118 313 I HA -0.322 3.848 4.170 0.000 0.000 0.241 313 I C 2.239 178.365 176.117 0.016 0.000 1.070 313 I CA 1.100 62.376 61.300 -0.040 0.000 1.327 313 I CB -0.300 37.641 38.000 -0.099 0.000 1.034 313 I HN 0.152 nan 8.210 nan 0.000 0.405 314 I N 0.498 121.097 120.570 0.049 0.000 2.226 314 I HA -0.282 3.888 4.170 0.000 0.000 0.245 314 I C 2.543 178.705 176.117 0.074 0.000 1.100 314 I CA 1.539 62.892 61.300 0.088 0.000 1.374 314 I CB -1.279 36.818 38.000 0.161 0.000 1.057 314 I HN 0.391 nan 8.210 nan 0.000 0.413 315 E N 1.088 121.329 120.200 0.069 0.000 2.097 315 E HA -0.231 4.119 4.350 0.000 0.000 0.196 315 E C 2.364 179.006 176.600 0.069 0.000 1.000 315 E CA 1.377 57.815 56.400 0.063 0.000 0.804 315 E CB 0.019 29.755 29.700 0.059 0.000 0.740 315 E HN 0.449 nan 8.360 nan 0.000 0.454 316 I N 0.242 120.855 120.570 0.072 0.000 2.163 316 I HA -0.247 3.923 4.170 0.000 0.000 0.240 316 I C 2.415 178.592 176.117 0.099 0.000 1.081 316 I CA 0.393 61.747 61.300 0.091 0.000 1.353 316 I CB -0.218 37.830 38.000 0.080 0.000 1.054 316 I HN 0.199 nan 8.210 nan 0.000 0.407 317 L N 0.774 122.057 121.223 0.100 0.000 2.129 317 L HA -0.254 4.086 4.340 0.000 0.000 0.212 317 L C 2.316 179.228 176.870 0.070 0.000 1.087 317 L CA 1.947 56.853 54.840 0.110 0.000 0.757 317 L CB -0.600 41.519 42.059 0.100 0.000 0.896 317 L HN 0.253 nan 8.230 nan 0.000 0.434 318 E N -1.986 118.248 120.200 0.057 0.000 2.075 318 E HA -0.055 4.295 4.350 0.000 0.000 0.190 318 E C 2.032 178.646 176.600 0.023 0.000 0.969 318 E CA 1.025 57.447 56.400 0.037 0.000 0.815 318 E CB 0.043 29.764 29.700 0.035 0.000 0.776 318 E HN 0.546 nan 8.360 nan 0.000 0.457 319 S N -1.170 114.549 115.700 0.031 0.000 2.517 319 S HA 0.207 4.677 4.470 0.000 0.000 0.214 319 S C 1.653 176.239 174.600 -0.025 0.000 0.991 319 S CA 0.443 58.651 58.200 0.012 0.000 0.906 319 S CB 0.873 64.098 63.200 0.042 0.000 0.789 319 S HN 0.360 nan 8.310 nan 0.000 0.513 320 G N 0.525 109.332 108.800 0.013 0.000 2.184 320 G HA2 -0.249 3.711 3.960 0.000 0.000 0.264 320 G HA3 -0.249 3.711 3.960 0.000 0.000 0.264 320 G C 0.052 174.996 174.900 0.072 0.000 0.975 320 G CA 0.610 45.706 45.100 -0.006 0.000 0.642 320 G HN 0.724 nan 8.290 nan 0.000 0.536 321 H N -2.023 117.073 119.070 0.042 0.000 2.907 321 H HA 0.657 5.214 4.556 0.000 0.000 0.361 321 H C -1.228 174.122 175.328 0.037 0.000 1.194 321 H CA -1.067 55.004 56.048 0.038 0.000 1.152 321 H CB 2.093 31.875 29.762 0.034 0.000 1.867 321 H HN 0.186 nan 8.280 nan 0.000 0.561 322 L N 2.076 123.379 121.223 0.132 0.000 2.442 322 L HA 0.305 4.645 4.340 0.000 0.000 0.261 322 L C 0.821 177.704 176.870 0.022 0.000 1.000 322 L CA -0.133 54.746 54.840 0.066 0.000 0.882 322 L CB 0.769 42.858 42.059 0.051 0.000 1.207 322 L HN 0.582 nan 8.230 nan 0.000 0.443 323 R N 1.201 121.719 120.500 0.031 0.000 2.154 323 R HA -0.249 4.091 4.340 0.000 0.000 0.248 323 R C 1.577 177.867 176.300 -0.016 0.000 1.155 323 R CA 1.698 57.804 56.100 0.011 0.000 0.979 323 R CB -0.080 30.215 30.300 -0.009 0.000 0.869 323 R HN 0.454 nan 8.270 nan 0.000 0.452 324 K N 1.333 121.713 120.400 -0.033 0.000 2.113 324 K HA -0.147 4.173 4.320 0.000 0.000 0.208 324 K C 1.724 178.320 176.600 -0.007 0.000 1.047 324 K CA 1.458 57.721 56.287 -0.041 0.000 0.928 324 K CB -0.303 32.198 32.500 0.002 0.000 0.716 324 K HN 0.176 nan 8.250 nan 0.000 0.446 325 L N 0.502 121.716 121.223 -0.015 0.000 2.083 325 L HA -0.171 4.169 4.340 0.000 0.000 0.209 325 L C 1.435 178.305 176.870 -0.000 0.000 1.083 325 L CA 1.316 56.133 54.840 -0.038 0.000 0.752 325 L CB -0.532 41.488 42.059 -0.064 0.000 0.899 325 L HN 0.220 nan 8.230 nan 0.000 0.433 326 D N -0.792 119.645 120.400 0.061 0.000 2.392 326 D HA -0.122 4.518 4.640 0.000 0.000 0.228 326 D C 0.639 176.992 176.300 0.088 0.000 1.003 326 D CA 1.001 55.048 54.000 0.078 0.000 0.917 326 D CB -0.007 40.863 40.800 0.118 0.000 0.890 326 D HN 0.489 nan 8.370 nan 0.000 0.532 327 H N -0.784 118.250 119.070 -0.061 0.000 2.649 327 H HA 0.334 4.891 4.556 0.000 0.000 0.258 327 H C 0.217 175.499 175.328 -0.076 0.000 1.165 327 H CA -0.404 55.612 56.048 -0.053 0.000 1.006 327 H CB 0.480 30.221 29.762 -0.034 0.000 1.743 327 H HN 0.017 nan 8.280 nan 0.000 0.609 328 I N 1.210 121.770 120.570 -0.016 0.000 2.471 328 I HA -0.009 4.162 4.170 0.000 0.000 0.286 328 I C 0.722 176.788 176.117 -0.085 0.000 1.079 328 I CA -0.282 60.967 61.300 -0.085 0.000 1.398 328 I CB 0.821 38.746 38.000 -0.125 0.000 1.403 328 I HN 0.178 nan 8.210 nan 0.000 0.530 329 S N 4.963 120.608 115.700 -0.091 0.000 2.599 329 S HA -0.102 4.368 4.470 0.000 0.000 0.303 329 S C 1.426 175.968 174.600 -0.097 0.000 1.267 329 S CA -0.158 57.988 58.200 -0.090 0.000 1.055 329 S CB 0.303 63.437 63.200 -0.110 0.000 0.790 329 S HN 0.742 nan 8.310 nan 0.000 0.500 330 E N 2.889 123.047 120.200 -0.069 0.000 2.472 330 E HA -0.089 4.261 4.350 0.000 0.000 0.200 330 E C 1.457 178.025 176.600 -0.054 0.000 1.046 330 E CA 1.081 57.452 56.400 -0.049 0.000 0.871 330 E CB -0.192 29.500 29.700 -0.014 0.000 0.806 330 E HN 0.663 nan 8.360 nan 0.000 0.533 331 S N 0.083 115.701 115.700 -0.137 0.000 2.478 331 S HA 0.006 4.476 4.470 0.000 0.000 0.222 331 S C 1.980 176.421 174.600 -0.264 0.000 1.008 331 S CA 0.280 58.307 58.200 -0.287 0.000 0.928 331 S CB -0.120 62.601 63.200 -0.798 0.000 0.781 331 S HN 0.147 nan 8.310 nan 0.000 0.518 332 V N 3.503 123.298 119.914 -0.199 0.000 2.278 332 V HA -0.148 3.972 4.120 0.000 0.000 0.251 332 V C -0.342 175.677 176.094 -0.125 0.000 1.062 332 V CA 2.376 64.580 62.300 -0.160 0.000 1.038 332 V CB -1.788 29.950 31.823 -0.143 0.000 0.646 332 V HN 0.400 nan 8.190 nan 0.000 0.447 333 P HA -0.098 nan 4.420 nan 0.000 0.215 333 P C 1.901 179.133 177.300 -0.114 0.000 1.153 333 P CA 1.237 64.289 63.100 -0.080 0.000 0.853 333 P CB -0.054 31.611 31.700 -0.059 0.000 0.788 334 V N -0.621 119.199 119.914 -0.157 0.000 2.358 334 V HA -0.200 3.920 4.120 0.000 0.000 0.246 334 V C 2.392 178.246 176.094 -0.401 0.000 1.047 334 V CA 1.542 63.650 62.300 -0.319 0.000 1.035 334 V CB -1.216 30.491 31.823 -0.194 0.000 0.658 334 V HN 0.064 nan 8.190 nan 0.000 0.452 335 L N -0.053 121.049 121.223 -0.202 0.000 2.083 335 L HA -0.219 4.121 4.340 0.000 0.000 0.209 335 L C 2.543 179.423 176.870 0.017 0.000 1.083 335 L CA 1.994 56.801 54.840 -0.056 0.000 0.752 335 L CB -0.553 41.457 42.059 -0.081 0.000 0.899 335 L HN 0.442 nan 8.230 nan 0.000 0.433 336 E N 0.615 120.800 120.200 -0.024 0.000 2.047 336 E HA -0.266 4.084 4.350 0.000 0.000 0.191 336 E C 2.212 178.881 176.600 0.114 0.000 0.987 336 E CA 1.053 57.473 56.400 0.035 0.000 0.799 336 E CB -0.057 29.646 29.700 0.006 0.000 0.752 336 E HN 0.273 nan 8.360 nan 0.000 0.449 337 L N 0.343 121.604 121.223 0.063 0.000 2.012 337 L HA -0.157 4.183 4.340 0.000 0.000 0.210 337 L C 2.016 179.123 176.870 0.396 0.000 1.073 337 L CA 1.809 56.748 54.840 0.164 0.000 0.748 337 L CB -0.596 41.448 42.059 -0.025 0.000 0.891 337 L HN 0.276 nan 8.230 nan 0.000 0.431 338 F N -0.693 119.401 119.950 0.239 0.000 2.163 338 F HA -0.171 4.357 4.527 0.000 0.000 0.297 338 F C 2.541 178.544 175.800 0.339 0.000 1.094 338 F CA 0.608 58.819 58.000 0.351 0.000 1.290 338 F CB -0.487 38.803 39.000 0.484 0.000 1.017 338 F HN 0.297 nan 8.300 nan 0.000 0.483 339 S N -0.466 115.474 115.700 0.401 0.000 2.555 339 S HA -0.093 4.377 4.470 0.000 0.000 0.230 339 S C 1.256 175.987 174.600 0.218 0.000 0.978 339 S CA 0.500 58.840 58.200 0.233 0.000 0.934 339 S CB -0.484 62.785 63.200 0.115 0.000 0.766 339 S HN 0.269 nan 8.310 nan 0.000 0.533 340 N N 1.376 120.258 118.700 0.303 0.000 2.550 340 N HA 0.213 4.953 4.740 0.000 0.000 0.186 340 N C 0.054 175.752 175.510 0.313 0.000 1.110 340 N CA 0.287 53.492 53.050 0.259 0.000 0.912 340 N CB -0.253 38.404 38.487 0.284 0.000 0.968 340 N HN 0.542 nan 8.380 nan 0.000 0.448 341 I N 0.705 121.534 120.570 0.431 0.000 2.396 341 I HA 0.003 4.173 4.170 0.000 0.000 0.289 341 I C 0.286 176.627 176.117 0.374 0.000 1.056 341 I CA -0.704 60.872 61.300 0.459 0.000 1.365 341 I CB 0.412 38.695 38.000 0.471 0.000 1.407 341 I HN 0.090 nan 8.210 nan 0.000 0.509 342 W N 7.179 128.634 121.300 0.259 0.000 2.347 342 W HA 0.266 4.926 4.660 0.000 0.000 0.333 342 W C 1.263 177.878 176.519 0.161 0.000 1.383 342 W CA 1.570 59.029 57.345 0.190 0.000 1.283 342 W CB 0.449 30.043 29.460 0.224 0.000 1.253 342 W HN 0.798 nan 8.180 nan 0.000 0.563 343 G N 3.057 111.703 108.800 -0.257 0.000 2.195 343 G HA2 -0.105 3.855 3.960 0.000 0.000 0.224 343 G HA3 -0.105 3.855 3.960 0.000 0.000 0.224 343 G C -0.194 174.659 174.900 -0.078 0.000 0.990 343 G CA -0.189 44.818 45.100 -0.154 0.000 0.639 343 G HN 1.309 nan 8.290 nan 0.000 0.514 344 A N 0.407 123.214 122.820 -0.022 0.000 2.273 344 A HA 0.875 5.195 4.320 0.000 0.000 0.315 344 A C 0.731 178.264 177.584 -0.085 0.000 1.256 344 A CA 0.864 52.866 52.037 -0.058 0.000 0.851 344 A CB 1.063 20.128 19.000 0.109 0.000 1.172 344 A HN 1.587 nan 8.150 nan 0.000 0.508 345 G N -0.032 108.680 108.800 -0.147 0.000 2.736 345 G HA2 0.401 4.361 3.960 0.000 0.000 0.229 345 G HA3 0.401 4.361 3.960 0.000 0.000 0.229 345 G C 0.976 175.818 174.900 -0.097 0.000 1.380 345 G CA 0.674 45.700 45.100 -0.123 0.000 1.040 345 G HN 0.625 nan 8.290 nan 0.000 0.568 346 T N -0.661 113.839 114.554 -0.090 0.000 2.821 346 T HA -0.066 4.284 4.350 0.000 0.000 0.267 346 T C 2.304 176.956 174.700 -0.079 0.000 1.046 346 T CA 1.653 63.713 62.100 -0.068 0.000 1.139 346 T CB -0.284 68.540 68.868 -0.074 0.000 0.871 346 T HN 0.221 nan 8.240 nan 0.000 0.454 347 K N 0.764 121.098 120.400 -0.109 0.000 2.057 347 K HA -0.005 4.315 4.320 0.000 0.000 0.207 347 K C 2.482 178.976 176.600 -0.176 0.000 1.049 347 K CA 1.549 57.767 56.287 -0.115 0.000 0.931 347 K CB -1.181 31.253 32.500 -0.111 0.000 0.714 347 K HN 0.373 nan 8.250 nan 0.000 0.440 348 T N 1.517 115.901 114.554 -0.283 0.000 2.708 348 T HA -0.118 4.232 4.350 0.000 0.000 0.266 348 T C 1.963 176.325 174.700 -0.562 0.000 1.037 348 T CA 1.549 63.304 62.100 -0.575 0.000 1.146 348 T CB -0.263 68.148 68.868 -0.760 0.000 0.865 348 T HN 0.326 nan 8.240 nan 0.000 0.435 349 A N 1.465 124.164 122.820 -0.201 0.000 1.883 349 A HA -0.208 4.112 4.320 0.000 0.000 0.217 349 A C 2.291 180.043 177.584 0.281 0.000 1.186 349 A CA 1.716 53.885 52.037 0.219 0.000 0.624 349 A CB -0.727 18.430 19.000 0.261 0.000 0.822 349 A HN 0.560 nan 8.150 nan 0.000 0.444 350 Q N -1.356 118.504 119.800 0.100 0.000 2.084 350 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 350 Q C 2.210 178.302 176.000 0.153 0.000 0.978 350 Q CA 1.691 57.563 55.803 0.116 0.000 0.844 350 Q CB -0.297 28.456 28.738 0.024 0.000 0.898 350 Q HN 0.829 nan 8.270 nan 0.000 0.426 351 M N -0.238 119.384 119.600 0.037 0.000 2.067 351 M HA -0.205 4.275 4.480 0.000 0.000 0.260 351 M C 1.401 177.803 176.300 0.171 0.000 1.069 351 M CA 1.648 56.963 55.300 0.026 0.000 1.117 351 M CB -0.136 32.397 32.600 -0.111 0.000 1.334 351 M HN 0.263 nan 8.290 nan 0.000 0.407 352 W N -0.085 121.295 121.300 0.133 0.000 2.338 352 W HA -0.243 4.417 4.660 0.000 0.000 0.304 352 W C 2.403 179.025 176.519 0.173 0.000 1.212 352 W CA 1.354 58.796 57.345 0.162 0.000 1.264 352 W CB -1.707 27.822 29.460 0.115 0.000 1.142 352 W HN 0.426 nan 8.180 nan 0.000 0.512 353 Y N 1.544 122.128 120.300 0.472 0.000 2.145 353 Y HA -0.320 4.230 4.550 0.000 0.000 0.286 353 Y C 2.921 178.882 175.900 0.101 0.000 1.145 353 Y CA 3.766 62.053 58.100 0.313 0.000 1.148 353 Y CB -0.890 37.707 38.460 0.229 0.000 0.981 353 Y HN 0.083 nan 8.280 nan 0.000 0.507 354 Q N 0.431 120.350 119.800 0.199 0.000 2.226 354 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 354 Q C 1.813 177.743 176.000 -0.116 0.000 0.975 354 Q CA 1.964 57.798 55.803 0.052 0.000 0.866 354 Q CB -0.914 27.868 28.738 0.073 0.000 0.915 354 Q HN 0.803 nan 8.270 nan 0.000 0.440 355 Q N -1.320 118.346 119.800 -0.223 0.000 2.415 355 Q HA 0.326 4.666 4.340 0.000 0.000 0.206 355 Q C 1.134 176.765 176.000 -0.614 0.000 0.946 355 Q CA 0.198 55.723 55.803 -0.462 0.000 0.951 355 Q CB 0.367 28.689 28.738 -0.695 0.000 1.026 355 Q HN 0.828 nan 8.270 nan 0.000 0.510 356 G N 0.646 109.193 108.800 -0.422 0.000 2.176 356 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 356 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 356 G C -0.038 174.794 174.900 -0.113 0.000 0.979 356 G CA -0.443 44.478 45.100 -0.299 0.000 0.641 356 G HN 0.377 nan 8.290 nan 0.000 0.530 357 F N 0.241 120.201 119.950 0.016 0.000 2.443 357 F HA 0.540 5.067 4.527 0.000 0.000 0.353 357 F C 1.713 177.678 175.800 0.276 0.000 1.101 357 F CA -0.787 57.272 58.000 0.098 0.000 1.226 357 F CB 0.752 39.750 39.000 -0.004 0.000 1.140 357 F HN -0.119 nan 8.300 nan 0.000 0.557 358 R N 0.601 121.365 120.500 0.440 0.000 2.556 358 R HA 0.117 4.457 4.340 0.000 0.000 0.276 358 R C -0.287 176.131 176.300 0.196 0.000 0.931 358 R CA 0.194 56.438 56.100 0.240 0.000 1.061 358 R CB 0.690 31.036 30.300 0.076 0.000 1.432 358 R HN 0.640 nan 8.270 nan 0.000 0.547 359 S N -1.114 114.754 115.700 0.280 0.000 2.627 359 S HA 0.421 4.891 4.470 0.000 0.000 0.283 359 S C 0.957 175.633 174.600 0.127 0.000 1.127 359 S CA -0.798 57.494 58.200 0.153 0.000 0.863 359 S CB 1.600 64.815 63.200 0.025 0.000 1.121 359 S HN -0.014 nan 8.310 nan 0.000 0.479 360 L N 0.475 121.699 121.223 0.002 0.000 2.191 360 L HA -0.025 4.315 4.340 0.000 0.000 0.212 360 L C 2.719 179.449 176.870 -0.233 0.000 1.103 360 L CA 1.667 56.411 54.840 -0.161 0.000 0.769 360 L CB -0.499 41.388 42.059 -0.288 0.000 0.908 360 L HN 0.866 nan 8.230 nan 0.000 0.438 361 E N 0.563 120.658 120.200 -0.175 0.000 2.106 361 E HA -0.203 4.147 4.350 0.000 0.000 0.192 361 E C 1.633 178.078 176.600 -0.258 0.000 0.984 361 E CA 1.340 57.628 56.400 -0.186 0.000 0.806 361 E CB -0.039 29.587 29.700 -0.124 0.000 0.750 361 E HN 0.326 nan 8.360 nan 0.000 0.458 362 D N 0.263 120.502 120.400 -0.269 0.000 2.097 362 D HA -0.147 4.493 4.640 0.000 0.000 0.195 362 D C 1.913 177.722 176.300 -0.818 0.000 0.989 362 D CA 1.102 54.844 54.000 -0.430 0.000 0.827 362 D CB -0.164 40.476 40.800 -0.267 0.000 0.966 362 D HN 0.235 nan 8.370 nan 0.000 0.456 363 I N 0.879 120.947 120.570 -0.837 0.000 2.127 363 I HA -0.222 3.948 4.170 0.000 0.000 0.241 363 I C 2.495 178.176 176.117 -0.727 0.000 1.075 363 I CA 1.006 61.658 61.300 -1.080 0.000 1.334 363 I CB -1.031 36.315 38.000 -1.089 0.000 1.040 363 I HN 0.068 nan 8.210 nan 0.000 0.405 364 R N 1.124 121.330 120.500 -0.491 0.000 2.083 364 R HA -0.180 4.160 4.340 0.000 0.000 0.237 364 R C 2.451 178.571 176.300 -0.300 0.000 1.137 364 R CA 2.349 58.247 56.100 -0.337 0.000 0.951 364 R CB -0.042 30.108 30.300 -0.249 0.000 0.851 364 R HN 0.526 nan 8.270 nan 0.000 0.434 365 S N -1.275 114.236 115.700 -0.315 0.000 2.478 365 S HA 0.005 4.475 4.470 0.000 0.000 0.222 365 S C 1.477 175.926 174.600 -0.251 0.000 1.008 365 S CA 0.255 58.310 58.200 -0.241 0.000 0.928 365 S CB 0.414 63.501 63.200 -0.188 0.000 0.781 365 S HN 0.457 nan 8.310 nan 0.000 0.518 366 Q N 0.107 119.664 119.800 -0.406 0.000 2.254 366 Q HA 0.502 4.842 4.340 0.000 0.000 0.259 366 Q C 0.516 176.324 176.000 -0.320 0.000 0.815 366 Q CA 0.229 55.837 55.803 -0.324 0.000 0.961 366 Q CB 0.776 29.352 28.738 -0.270 0.000 1.140 366 Q HN 0.564 nan 8.270 nan 0.000 0.502 367 A N 1.241 123.675 122.820 -0.643 0.000 2.351 367 A HA 0.386 4.706 4.320 0.000 0.000 0.257 367 A C 0.018 177.556 177.584 -0.078 0.000 1.087 367 A CA -0.171 51.645 52.037 -0.369 0.000 0.798 367 A CB 0.849 19.281 19.000 -0.945 0.000 1.033 367 A HN 0.092 nan 8.150 nan 0.000 0.488 368 S N 0.877 116.677 115.700 0.165 0.000 2.489 368 S HA 0.564 5.035 4.470 0.000 0.000 0.277 368 S C -0.528 174.211 174.600 0.232 0.000 1.230 368 S CA -0.386 57.911 58.200 0.161 0.000 1.053 368 S CB -0.518 62.793 63.200 0.184 0.000 0.955 368 S HN 0.496 nan 8.310 nan 0.000 0.488 369 L N 4.103 125.412 121.223 0.142 0.000 2.362 369 L HA 0.511 4.851 4.340 0.000 0.000 0.271 369 L C 0.696 177.646 176.870 0.133 0.000 1.002 369 L CA -0.922 54.026 54.840 0.180 0.000 0.818 369 L CB 2.487 44.603 42.059 0.095 0.000 1.298 369 L HN 0.770 nan 8.230 nan 0.000 0.420 370 T N -2.671 111.972 114.554 0.149 0.000 2.788 370 T HA 0.136 4.486 4.350 0.000 0.000 0.280 370 T C 1.095 175.861 174.700 0.111 0.000 0.984 370 T CA -0.379 61.789 62.100 0.113 0.000 0.972 370 T CB 1.102 70.036 68.868 0.110 0.000 1.039 370 T HN 0.595 nan 8.240 nan 0.000 0.530 371 T N 0.752 115.364 114.554 0.097 0.000 2.720 371 T HA -0.147 4.203 4.350 0.000 0.000 0.268 371 T C 2.133 176.904 174.700 0.118 0.000 1.037 371 T CA 1.784 63.936 62.100 0.087 0.000 1.144 371 T CB -0.351 68.562 68.868 0.074 0.000 0.864 371 T HN 0.650 nan 8.240 nan 0.000 0.444 372 Q N 0.586 120.492 119.800 0.177 0.000 2.079 372 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 372 Q C 2.590 178.780 176.000 0.317 0.000 0.974 372 Q CA 1.137 57.105 55.803 0.275 0.000 0.840 372 Q CB -0.184 28.842 28.738 0.480 0.000 0.898 372 Q HN 0.586 nan 8.270 nan 0.000 0.430 373 Q N 0.300 120.268 119.800 0.279 0.000 2.124 373 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 373 Q C 2.101 178.220 176.000 0.198 0.000 0.977 373 Q CA 1.363 57.338 55.803 0.286 0.000 0.850 373 Q CB -0.213 28.704 28.738 0.298 0.000 0.901 373 Q HN 0.389 nan 8.270 nan 0.000 0.429 374 A N 0.693 123.588 122.820 0.125 0.000 1.902 374 A HA -0.178 4.142 4.320 0.000 0.000 0.217 374 A C 2.012 179.595 177.584 -0.002 0.000 1.181 374 A CA 1.169 53.227 52.037 0.036 0.000 0.623 374 A CB -0.560 18.448 19.000 0.013 0.000 0.818 374 A HN 0.322 nan 8.150 nan 0.000 0.443 375 I N -0.496 120.099 120.570 0.042 0.000 2.252 375 I HA -0.167 4.003 4.170 0.000 0.000 0.245 375 I C 2.695 178.838 176.117 0.044 0.000 1.102 375 I CA 1.046 62.348 61.300 0.002 0.000 1.385 375 I CB -0.583 37.460 38.000 0.072 0.000 1.064 375 I HN 0.401 nan 8.210 nan 0.000 0.414 376 G N 0.968 109.905 108.800 0.229 0.000 2.422 376 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 376 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 376 G C 1.648 176.660 174.900 0.187 0.000 1.146 376 G CA 0.571 45.887 45.100 0.360 0.000 0.769 376 G HN 0.241 nan 8.290 nan 0.000 0.547 377 L N 1.469 122.762 121.223 0.116 0.000 2.027 377 L HA 0.045 4.385 4.340 0.000 0.000 0.206 377 L C 2.892 179.721 176.870 -0.068 0.000 1.074 377 L CA 2.483 57.357 54.840 0.057 0.000 0.745 377 L CB -0.472 41.571 42.059 -0.026 0.000 0.898 377 L HN 0.422 nan 8.230 nan 0.000 0.433 378 K N -2.345 117.920 120.400 -0.224 0.000 2.442 378 K HA -0.150 4.170 4.320 0.000 0.000 0.198 378 K C 0.535 176.831 176.600 -0.507 0.000 1.042 378 K CA 1.406 57.468 56.287 -0.374 0.000 0.958 378 K CB -0.364 31.843 32.500 -0.488 0.000 0.766 378 K HN 0.445 nan 8.250 nan 0.000 0.474 379 H N -0.810 118.046 119.070 -0.356 0.000 2.512 379 H HA 0.068 4.624 4.556 0.000 0.000 0.276 379 H C 0.475 175.483 175.328 -0.535 0.000 1.126 379 H CA -0.712 54.943 56.048 -0.655 0.000 1.060 379 H CB -0.171 28.758 29.762 -1.388 0.000 1.646 379 H HN 0.227 nan 8.280 nan 0.000 0.571 380 Y N 2.173 122.356 120.300 -0.194 0.000 1.993 380 Y HA -0.373 4.178 4.550 0.000 0.000 0.267 380 Y C 2.370 178.279 175.900 0.015 0.000 1.155 380 Y CA 2.408 60.488 58.100 -0.033 0.000 1.105 380 Y CB -0.174 38.287 38.460 0.002 0.000 0.960 380 Y HN 0.065 nan 8.280 nan 0.000 0.486 381 S N 0.284 116.090 115.700 0.176 0.000 2.359 381 S HA -0.249 4.221 4.470 0.000 0.000 0.223 381 S C 1.562 176.180 174.600 0.030 0.000 1.039 381 S CA 1.554 59.816 58.200 0.103 0.000 1.042 381 S CB -0.616 62.664 63.200 0.133 0.000 0.915 381 S HN 0.557 nan 8.310 nan 0.000 0.439 382 D N 0.819 121.230 120.400 0.018 0.000 2.092 382 D HA -0.074 4.566 4.640 0.000 0.000 0.193 382 D C 1.597 178.016 176.300 0.199 0.000 0.994 382 D CA 0.969 55.010 54.000 0.069 0.000 0.828 382 D CB -0.404 40.415 40.800 0.032 0.000 0.963 382 D HN 0.291 nan 8.370 nan 0.000 0.450 383 F N 0.444 120.395 119.950 0.002 0.000 2.333 383 F HA -0.002 4.525 4.527 0.000 0.000 0.300 383 F C 2.283 178.052 175.800 -0.051 0.000 1.083 383 F CA 0.172 58.164 58.000 -0.014 0.000 1.395 383 F CB -0.881 38.132 39.000 0.023 0.000 1.056 383 F HN 0.028 nan 8.300 nan 0.000 0.529 384 L N -0.240 121.017 121.223 0.056 0.000 2.395 384 L HA -0.026 4.314 4.340 0.000 0.000 0.218 384 L C 1.315 178.205 176.870 0.033 0.000 1.130 384 L CA 0.579 55.404 54.840 -0.024 0.000 0.826 384 L CB -0.851 41.118 42.059 -0.151 0.000 0.941 384 L HN 0.153 nan 8.230 nan 0.000 0.451 385 E N 1.137 121.375 120.200 0.064 0.000 2.313 385 E HA 0.373 4.723 4.350 0.000 0.000 0.272 385 E C -0.220 176.422 176.600 0.069 0.000 1.038 385 E CA -0.552 55.886 56.400 0.065 0.000 0.863 385 E CB 0.411 30.153 29.700 0.069 0.000 1.060 385 E HN 0.274 nan 8.360 nan 0.000 0.402 386 R N 0.891 121.426 120.500 0.059 0.000 2.428 386 R HA 0.508 4.848 4.340 0.000 0.000 0.294 386 R C 0.508 176.844 176.300 0.059 0.000 1.000 386 R CA -0.479 55.655 56.100 0.058 0.000 0.960 386 R CB 1.394 31.726 30.300 0.054 0.000 1.076 386 R HN 0.826 nan 8.270 nan 0.000 0.475 387 M N 2.297 121.934 119.600 0.063 0.000 2.409 387 M HA 0.524 5.004 4.480 0.000 0.000 0.329 387 M C -2.448 173.894 176.300 0.069 0.000 1.180 387 M CA -2.092 53.246 55.300 0.063 0.000 1.053 387 M CB 1.601 34.237 32.600 0.060 0.000 1.586 387 M HN 0.251 nan 8.290 nan 0.000 0.461 388 P HA 0.081 nan 4.420 nan 0.000 0.269 388 P C -0.239 177.119 177.300 0.097 0.000 1.215 388 P CA -0.056 63.084 63.100 0.066 0.000 0.780 388 P CB 0.408 32.140 31.700 0.053 0.000 0.898 389 R N 1.191 121.757 120.500 0.111 0.000 2.237 389 R HA -0.130 4.210 4.340 0.000 0.000 0.219 389 R C 1.067 177.502 176.300 0.224 0.000 1.080 389 R CA 1.286 57.509 56.100 0.204 0.000 0.995 389 R CB -0.671 29.709 30.300 0.135 0.000 0.875 389 R HN 0.259 nan 8.270 nan 0.000 0.462 390 E N 1.564 121.841 120.200 0.129 0.000 2.110 390 E HA -0.181 4.169 4.350 0.000 0.000 0.193 390 E C 1.742 178.395 176.600 0.088 0.000 0.988 390 E CA 1.475 57.938 56.400 0.105 0.000 0.804 390 E CB -0.101 29.637 29.700 0.064 0.000 0.745 390 E HN 0.567 nan 8.360 nan 0.000 0.458 391 E N 0.100 120.345 120.200 0.077 0.000 2.106 391 E HA -0.164 4.186 4.350 0.000 0.000 0.192 391 E C 1.931 178.556 176.600 0.042 0.000 0.984 391 E CA 0.917 57.350 56.400 0.055 0.000 0.806 391 E CB -0.081 29.651 29.700 0.054 0.000 0.750 391 E HN 0.258 nan 8.360 nan 0.000 0.458 392 A N 0.229 123.082 122.820 0.055 0.000 1.933 392 A HA -0.177 4.143 4.320 0.000 0.000 0.218 392 A C 2.334 179.808 177.584 -0.184 0.000 1.175 392 A CA 1.970 53.974 52.037 -0.056 0.000 0.628 392 A CB -0.867 18.131 19.000 -0.003 0.000 0.814 392 A HN 0.309 nan 8.150 nan 0.000 0.444 393 T N 0.139 114.669 114.554 -0.040 0.000 2.708 393 T HA -0.145 4.205 4.350 0.000 0.000 0.266 393 T C 1.739 176.411 174.700 -0.046 0.000 1.037 393 T CA 1.635 63.718 62.100 -0.029 0.000 1.146 393 T CB -0.308 68.636 68.868 0.127 0.000 0.865 393 T HN 0.672 nan 8.240 nan 0.000 0.435 394 E N 0.594 120.783 120.200 -0.018 0.000 2.118 394 E HA -0.077 4.273 4.350 0.000 0.000 0.195 394 E C 2.190 178.750 176.600 -0.067 0.000 0.992 394 E CA 0.890 57.268 56.400 -0.036 0.000 0.804 394 E CB -0.294 29.398 29.700 -0.014 0.000 0.741 394 E HN 0.492 nan 8.360 nan 0.000 0.458 395 I N 1.142 121.699 120.570 -0.023 0.000 2.252 395 I HA -0.220 3.950 4.170 0.000 0.000 0.245 395 I C 2.749 178.841 176.117 -0.041 0.000 1.102 395 I CA 0.888 62.213 61.300 0.043 0.000 1.385 395 I CB -0.267 37.811 38.000 0.131 0.000 1.064 395 I HN 0.102 nan 8.210 nan 0.000 0.414 396 E N 1.025 121.163 120.200 -0.103 0.000 2.058 396 E HA -0.248 4.102 4.350 0.000 0.000 0.194 396 E C 2.109 178.653 176.600 -0.093 0.000 0.997 396 E CA 1.520 57.852 56.400 -0.113 0.000 0.801 396 E CB -0.070 29.515 29.700 -0.192 0.000 0.746 396 E HN 0.439 nan 8.360 nan 0.000 0.450 397 Q N -0.085 119.656 119.800 -0.098 0.000 2.096 397 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 397 Q C 2.301 178.211 176.000 -0.151 0.000 0.982 397 Q CA 1.848 57.593 55.803 -0.096 0.000 0.850 397 Q CB -0.791 27.900 28.738 -0.079 0.000 0.901 397 Q HN 0.317 nan 8.270 nan 0.000 0.422 398 T N 1.147 115.562 114.554 -0.232 0.000 2.684 398 T HA -0.108 4.242 4.350 0.000 0.000 0.267 398 T C 2.106 176.607 174.700 -0.331 0.000 1.036 398 T CA 1.500 63.363 62.100 -0.395 0.000 1.148 398 T CB -0.242 68.143 68.868 -0.805 0.000 0.863 398 T HN 0.052 nan 8.240 nan 0.000 0.436 399 V N 1.410 121.190 119.914 -0.223 0.000 2.358 399 V HA -0.183 3.937 4.120 0.000 0.000 0.246 399 V C 2.605 178.656 176.094 -0.072 0.000 1.047 399 V CA 1.857 64.094 62.300 -0.104 0.000 1.035 399 V CB -0.694 31.122 31.823 -0.012 0.000 0.658 399 V HN 0.504 nan 8.190 nan 0.000 0.452 400 Q N 0.789 120.548 119.800 -0.069 0.000 2.084 400 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 400 Q C 2.370 178.335 176.000 -0.059 0.000 0.978 400 Q CA 2.483 58.261 55.803 -0.043 0.000 0.844 400 Q CB -0.222 28.496 28.738 -0.034 0.000 0.898 400 Q HN 0.650 nan 8.270 nan 0.000 0.426 401 K N 0.446 120.790 120.400 -0.094 0.000 2.026 401 K HA -0.009 4.311 4.320 0.000 0.000 0.208 401 K C 2.077 178.600 176.600 -0.129 0.000 1.048 401 K CA 1.457 57.679 56.287 -0.108 0.000 0.929 401 K CB -1.406 31.018 32.500 -0.126 0.000 0.713 401 K HN 0.503 nan 8.250 nan 0.000 0.439 402 A N 0.938 123.679 122.820 -0.133 0.000 1.972 402 A HA 0.236 4.556 4.320 0.000 0.000 0.219 402 A C 2.744 180.279 177.584 -0.082 0.000 1.169 402 A CA 2.145 54.098 52.037 -0.140 0.000 0.635 402 A CB -0.718 18.229 19.000 -0.090 0.000 0.810 402 A HN 0.877 nan 8.150 nan 0.000 0.446 403 A N -0.694 122.136 122.820 0.017 0.000 1.872 403 A HA -0.130 4.190 4.320 0.000 0.000 0.214 403 A C 2.044 179.690 177.584 0.104 0.000 1.187 403 A CA 1.337 53.463 52.037 0.148 0.000 0.614 403 A CB -0.532 18.530 19.000 0.104 0.000 0.826 403 A HN 0.607 nan 8.150 nan 0.000 0.442 404 Q N -0.389 119.414 119.800 0.004 0.000 2.364 404 Q HA -0.029 4.311 4.340 0.000 0.000 0.209 404 Q C 2.094 178.056 176.000 -0.063 0.000 0.977 404 Q CA 0.842 56.639 55.803 -0.012 0.000 0.885 404 Q CB -0.353 28.364 28.738 -0.033 0.000 0.941 404 Q HN 0.684 nan 8.270 nan 0.000 0.464 405 A N -0.059 122.650 122.820 -0.186 0.000 2.067 405 A HA -0.092 4.228 4.320 0.000 0.000 0.219 405 A C 1.480 178.864 177.584 -0.333 0.000 1.158 405 A CA 0.847 52.697 52.037 -0.313 0.000 0.661 405 A CB -0.366 18.340 19.000 -0.490 0.000 0.801 405 A HN 0.329 nan 8.150 nan 0.000 0.452 406 F N -1.102 118.842 119.950 -0.010 0.000 2.446 406 F HA 0.200 4.727 4.527 0.000 0.000 0.292 406 F C 0.901 176.708 175.800 0.012 0.000 1.096 406 F CA 0.413 58.412 58.000 -0.002 0.000 1.438 406 F CB 0.473 39.472 39.000 -0.001 0.000 1.107 406 F HN 0.181 nan 8.300 nan 0.000 0.546 407 N N -0.495 118.317 118.700 0.187 0.000 2.752 407 N HA -0.007 4.733 4.740 0.000 0.000 0.268 407 N C 0.381 175.945 175.510 0.090 0.000 1.190 407 N CA 0.354 53.490 53.050 0.144 0.000 0.897 407 N CB 1.350 39.955 38.487 0.198 0.000 1.515 407 N HN -0.006 nan 8.380 nan 0.000 0.567 408 S N 0.949 116.676 115.700 0.045 0.000 2.469 408 S HA -0.063 4.407 4.470 0.000 0.000 0.238 408 S C 1.675 176.259 174.600 -0.027 0.000 0.998 408 S CA 1.305 59.507 58.200 0.002 0.000 0.957 408 S CB -0.163 63.033 63.200 -0.007 0.000 0.764 408 S HN 0.552 nan 8.310 nan 0.000 0.514 409 G N 0.857 109.644 108.800 -0.022 0.000 2.813 409 G HA2 0.270 4.230 3.960 0.000 0.000 0.209 409 G HA3 0.270 4.230 3.960 0.000 0.000 0.209 409 G C 0.432 175.091 174.900 -0.402 0.000 1.150 409 G CA -0.388 44.589 45.100 -0.205 0.000 0.785 409 G HN 0.482 nan 8.290 nan 0.000 0.535 410 L N 0.883 122.015 121.223 -0.152 0.000 2.485 410 L HA 0.200 4.540 4.340 0.000 0.000 0.275 410 L C 0.085 176.877 176.870 -0.129 0.000 1.207 410 L CA -0.030 54.747 54.840 -0.105 0.000 0.855 410 L CB 0.839 42.927 42.059 0.049 0.000 1.114 410 L HN -0.003 nan 8.230 nan 0.000 0.485 411 L N 2.764 123.901 121.223 -0.143 0.000 2.307 411 L HA 0.443 4.783 4.340 0.000 0.000 0.284 411 L C -0.825 176.028 176.870 -0.028 0.000 1.023 411 L CA -0.470 54.309 54.840 -0.103 0.000 0.810 411 L CB 1.696 43.644 42.059 -0.186 0.000 1.231 411 L HN 0.638 nan 8.230 nan 0.000 0.423 412 C N 3.241 122.562 119.300 0.036 0.000 2.441 412 C HA 0.796 5.256 4.460 0.000 0.000 0.318 412 C C -0.093 174.969 174.990 0.122 0.000 1.222 412 C CA -0.768 58.294 59.018 0.073 0.000 1.474 412 C CB 1.676 29.440 27.740 0.041 0.000 2.125 412 C HN 0.524 nan 8.230 nan 0.000 0.479 413 V N 2.206 122.218 119.914 0.163 0.000 2.808 413 V HA 0.758 4.878 4.120 0.000 0.000 0.308 413 V C 0.070 176.242 176.094 0.130 0.000 1.099 413 V CA -0.443 61.961 62.300 0.174 0.000 0.920 413 V CB 1.841 33.816 31.823 0.253 0.000 1.014 413 V HN 1.070 nan 8.190 nan 0.000 0.425 414 A N 2.792 125.670 122.820 0.097 0.000 2.328 414 A HA 0.660 4.981 4.320 0.000 0.000 0.284 414 A C 0.242 177.930 177.584 0.172 0.000 1.160 414 A CA -0.173 51.884 52.037 0.034 0.000 0.818 414 A CB 0.375 19.219 19.000 -0.259 0.000 1.087 414 A HN 0.951 nan 8.150 nan 0.000 0.504 415 C N 1.224 120.616 119.300 0.155 0.000 2.451 415 C HA 0.899 5.359 4.460 0.000 0.000 0.102 415 C C 1.856 176.959 174.990 0.188 0.000 2.708 415 C CA 0.501 59.632 59.018 0.188 0.000 1.944 415 C CB -0.728 27.137 27.740 0.208 0.000 2.859 415 C HN 1.744 nan 8.230 nan 0.000 0.331 416 G N 1.026 109.921 108.800 0.157 0.000 2.578 416 G HA2 -0.324 3.636 3.960 0.000 0.000 0.284 416 G HA3 -0.324 3.636 3.960 0.000 0.000 0.284 416 G C 1.084 176.043 174.900 0.098 0.000 1.283 416 G CA 1.472 46.643 45.100 0.119 0.000 0.944 416 G HN 1.553 nan 8.290 nan 0.000 0.558 417 S N -1.313 114.441 115.700 0.090 0.000 2.399 417 S HA -0.173 4.297 4.470 0.000 0.000 0.231 417 S C 2.026 176.675 174.600 0.081 0.000 1.022 417 S CA 2.195 60.433 58.200 0.063 0.000 0.983 417 S CB -0.465 62.773 63.200 0.063 0.000 0.803 417 S HN 1.199 nan 8.310 nan 0.000 0.480 418 Y N 2.747 123.056 120.300 0.016 0.000 2.070 418 Y HA -0.158 4.392 4.550 0.000 0.000 0.280 418 Y C 2.789 178.695 175.900 0.009 0.000 1.148 418 Y CA 2.164 60.274 58.100 0.017 0.000 1.125 418 Y CB -0.516 37.961 38.460 0.029 0.000 0.975 418 Y HN 0.225 nan 8.280 nan 0.000 0.492 419 R N 0.502 121.104 120.500 0.170 0.000 2.152 419 R HA -0.096 4.244 4.340 0.000 0.000 0.232 419 R C 1.699 177.962 176.300 -0.062 0.000 1.117 419 R CA 1.233 57.366 56.100 0.055 0.000 0.981 419 R CB -0.160 30.216 30.300 0.127 0.000 0.870 419 R HN 0.322 nan 8.270 nan 0.000 0.451 420 R N -0.386 120.077 120.500 -0.063 0.000 2.325 420 R HA 0.080 4.420 4.340 0.000 0.000 0.214 420 R C 0.592 176.815 176.300 -0.129 0.000 0.961 420 R CA 0.585 56.621 56.100 -0.106 0.000 1.086 420 R CB 0.351 30.591 30.300 -0.100 0.000 1.037 420 R HN 0.472 nan 8.270 nan 0.000 0.493 421 G N 1.981 110.679 108.800 -0.171 0.000 2.179 421 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 421 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 421 G C -0.037 174.780 174.900 -0.138 0.000 1.010 421 G CA 0.159 45.147 45.100 -0.187 0.000 0.736 421 G HN 0.127 nan 8.290 nan 0.000 0.513 422 K N -0.234 120.104 120.400 -0.102 0.000 2.219 422 K HA 0.602 4.922 4.320 0.000 0.000 0.258 422 K C 1.553 178.126 176.600 -0.045 0.000 1.008 422 K CA 0.141 56.397 56.287 -0.052 0.000 0.928 422 K CB 0.662 33.155 32.500 -0.011 0.000 0.983 422 K HN 0.419 nan 8.250 nan 0.000 0.484 423 A N 1.092 123.900 122.820 -0.020 0.000 2.066 423 A HA -0.045 4.276 4.320 0.000 0.000 0.218 423 A C 0.827 178.426 177.584 0.025 0.000 1.157 423 A CA 1.500 53.534 52.037 -0.005 0.000 0.670 423 A CB -0.265 18.735 19.000 -0.000 0.000 0.804 423 A HN 0.769 nan 8.150 nan 0.000 0.453 424 T N -4.225 110.351 114.554 0.036 0.000 2.906 424 T HA 0.576 4.926 4.350 0.000 0.000 0.295 424 T C -0.911 173.833 174.700 0.072 0.000 1.061 424 T CA -0.849 61.285 62.100 0.058 0.000 1.000 424 T CB 1.539 70.436 68.868 0.049 0.000 1.103 424 T HN 0.213 nan 8.240 nan 0.000 0.486 425 C N 1.398 120.750 119.300 0.088 0.000 2.482 425 C HA 0.769 5.229 4.460 0.000 0.000 0.317 425 C C 1.884 176.915 174.990 0.067 0.000 1.197 425 C CA -0.446 58.628 59.018 0.092 0.000 1.432 425 C CB 1.047 28.870 27.740 0.139 0.000 2.062 425 C HN 1.216 nan 8.230 nan 0.000 0.471 426 G N 1.209 110.042 108.800 0.057 0.000 2.443 426 G HA2 0.160 4.120 3.960 0.000 0.000 0.219 426 G HA3 0.160 4.120 3.960 0.000 0.000 0.219 426 G C 0.153 175.061 174.900 0.012 0.000 1.131 426 G CA 1.470 46.594 45.100 0.039 0.000 0.775 426 G HN 0.907 nan 8.290 nan 0.000 0.547 427 D N -2.358 118.052 120.400 0.018 0.000 2.851 427 D HA 0.435 5.075 4.640 0.000 0.000 0.339 427 D C -1.273 175.031 176.300 0.008 0.000 1.347 427 D CA -0.731 53.260 54.000 -0.016 0.000 0.888 427 D CB 1.193 41.967 40.800 -0.043 0.000 1.431 427 D HN 0.007 nan 8.370 nan 0.000 0.509 428 V N -0.073 119.834 119.914 -0.012 0.000 2.686 428 V HA 0.498 4.618 4.120 0.000 0.000 0.306 428 V C -1.399 174.696 176.094 0.001 0.000 1.065 428 V CA -0.791 61.499 62.300 -0.017 0.000 0.894 428 V CB 1.920 33.711 31.823 -0.053 0.000 1.004 428 V HN 0.574 nan 8.190 nan 0.000 0.424 429 D N 3.553 123.962 120.400 0.015 0.000 2.462 429 D HA 0.372 5.012 4.640 0.000 0.000 0.245 429 D C -0.754 175.551 176.300 0.008 0.000 1.122 429 D CA -0.220 53.792 54.000 0.021 0.000 0.864 429 D CB 2.576 43.416 40.800 0.066 0.000 1.098 429 D HN 0.248 nan 8.370 nan 0.000 0.541 430 V N 2.968 122.885 119.914 0.004 0.000 2.364 430 V HA 0.171 4.291 4.120 0.000 0.000 0.272 430 V C 0.127 176.235 176.094 0.023 0.000 1.036 430 V CA -0.729 61.582 62.300 0.019 0.000 0.880 430 V CB 1.280 33.117 31.823 0.024 0.000 0.991 430 V HN 0.363 nan 8.190 nan 0.000 0.460 431 L N 7.758 129.021 121.223 0.067 0.000 2.289 431 L HA 0.656 4.996 4.340 0.000 0.000 0.285 431 L C -0.456 176.511 176.870 0.162 0.000 1.049 431 L CA 0.394 55.299 54.840 0.109 0.000 0.804 431 L CB 0.834 43.018 42.059 0.209 0.000 1.195 431 L HN 0.521 nan 8.230 nan 0.000 0.428 432 I N 4.311 124.961 120.570 0.134 0.000 2.608 432 I HA 0.600 4.770 4.170 0.000 0.000 0.295 432 I C -0.135 176.011 176.117 0.049 0.000 1.049 432 I CA -0.403 60.951 61.300 0.090 0.000 1.063 432 I CB 2.232 40.294 38.000 0.103 0.000 1.248 432 I HN 0.636 nan 8.210 nan 0.000 0.424 433 T N 2.510 117.019 114.554 -0.075 0.000 2.711 433 T HA 0.412 4.762 4.350 0.000 0.000 0.302 433 T C -2.014 172.646 174.700 -0.067 0.000 1.373 433 T CA -0.439 61.596 62.100 -0.107 0.000 1.000 433 T CB 1.663 70.330 68.868 -0.335 0.000 1.483 433 T HN 0.653 nan 8.240 nan 0.000 0.499 434 H N 0.669 119.656 119.070 -0.138 0.000 2.856 434 H HA 0.399 4.955 4.556 0.000 0.000 0.355 434 H C -2.427 172.673 175.328 -0.380 0.000 1.079 434 H CA -1.749 54.196 56.048 -0.171 0.000 1.240 434 H CB 2.571 32.308 29.762 -0.041 0.000 1.701 434 H HN 0.293 nan 8.280 nan 0.000 0.527 435 P HA -0.142 nan 4.420 nan 0.000 0.218 435 P C 0.847 177.900 177.300 -0.412 0.000 1.148 435 P CA 1.592 64.094 63.100 -0.997 0.000 0.822 435 P CB 0.271 31.585 31.700 -0.643 0.000 0.784 436 D N -1.430 119.028 120.400 0.096 0.000 2.371 436 D HA -0.006 4.634 4.640 0.000 0.000 0.221 436 D C 1.487 177.773 176.300 -0.023 0.000 0.986 436 D CA 1.044 55.034 54.000 -0.016 0.000 0.899 436 D CB -1.177 39.575 40.800 -0.080 0.000 0.902 436 D HN 0.225 nan 8.370 nan 0.000 0.530 437 G N -0.914 107.888 108.800 0.005 0.000 2.184 437 G HA2 -0.321 3.639 3.960 0.000 0.000 0.264 437 G HA3 -0.321 3.639 3.960 0.000 0.000 0.264 437 G C 1.175 176.161 174.900 0.143 0.000 0.975 437 G CA 0.985 46.128 45.100 0.072 0.000 0.642 437 G HN 0.887 nan 8.290 nan 0.000 0.536 438 R N -1.221 119.353 120.500 0.123 0.000 2.676 438 R HA 0.611 4.951 4.340 0.000 0.000 0.241 438 R C 2.010 178.318 176.300 0.013 0.000 0.964 438 R CA 1.495 57.675 56.100 0.133 0.000 1.054 438 R CB -0.596 29.712 30.300 0.014 0.000 1.603 438 R HN 0.686 nan 8.270 nan 0.000 0.577 439 S N 1.490 117.109 115.700 -0.136 0.000 2.660 439 S HA -0.043 4.427 4.470 0.000 0.000 0.223 439 S C 1.482 176.059 174.600 -0.039 0.000 0.963 439 S CA 0.630 58.700 58.200 -0.217 0.000 0.932 439 S CB -0.443 62.437 63.200 -0.533 0.000 0.775 439 S HN 0.842 nan 8.310 nan 0.000 0.531 440 H N 0.656 119.701 119.070 -0.042 0.000 2.544 440 H HA 0.231 4.787 4.556 0.000 0.000 0.269 440 H C 0.500 175.839 175.328 0.020 0.000 0.970 440 H CA -0.061 56.009 56.048 0.037 0.000 1.219 440 H CB -0.273 29.531 29.762 0.070 0.000 1.421 440 H HN 0.219 nan 8.280 nan 0.000 0.555 441 R N 0.684 120.793 120.500 -0.652 0.000 2.537 441 R HA 0.237 4.577 4.340 0.000 0.000 0.280 441 R C 0.929 177.105 176.300 -0.207 0.000 1.058 441 R CA 0.772 56.597 56.100 -0.459 0.000 1.057 441 R CB 0.354 30.401 30.300 -0.421 0.000 0.973 441 R HN 0.581 nan 8.270 nan 0.000 0.438 442 G N 2.305 111.022 108.800 -0.139 0.000 2.179 442 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 442 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 442 G C 0.657 175.479 174.900 -0.130 0.000 0.977 442 G CA -0.020 45.015 45.100 -0.109 0.000 0.641 442 G HN 0.508 nan 8.290 nan 0.000 0.533 443 I N -0.430 120.090 120.570 -0.084 0.000 2.429 443 I HA 0.176 4.347 4.170 0.000 0.000 0.247 443 I C 2.321 178.398 176.117 -0.067 0.000 1.099 443 I CA 0.925 62.154 61.300 -0.119 0.000 1.422 443 I CB -1.389 36.615 38.000 0.007 0.000 1.112 443 I HN 0.193 nan 8.210 nan 0.000 0.430 444 F N 2.334 122.227 119.950 -0.096 0.000 2.039 444 F HA -0.393 4.134 4.527 0.000 0.000 0.296 444 F C 2.840 178.585 175.800 -0.092 0.000 1.119 444 F CA 2.585 60.549 58.000 -0.060 0.000 1.211 444 F CB -0.424 38.565 39.000 -0.018 0.000 0.956 444 F HN -0.013 nan 8.300 nan 0.000 0.496 445 S N 0.205 115.969 115.700 0.106 0.000 2.370 445 S HA -0.206 4.264 4.470 0.000 0.000 0.226 445 S C 1.917 176.419 174.600 -0.164 0.000 1.033 445 S CA 1.501 59.682 58.200 -0.032 0.000 1.011 445 S CB -0.383 62.842 63.200 0.041 0.000 0.852 445 S HN 0.393 nan 8.310 nan 0.000 0.457 446 R N 0.422 120.767 120.500 -0.257 0.000 2.092 446 R HA -0.018 4.322 4.340 0.000 0.000 0.231 446 R C 2.317 178.461 176.300 -0.262 0.000 1.119 446 R CA 1.005 56.864 56.100 -0.402 0.000 0.970 446 R CB -0.659 29.074 30.300 -0.945 0.000 0.864 446 R HN 0.299 nan 8.270 nan 0.000 0.440 447 L N 1.392 122.475 121.223 -0.234 0.000 2.046 447 L HA -0.111 4.229 4.340 0.000 0.000 0.208 447 L C 1.992 178.794 176.870 -0.113 0.000 1.077 447 L CA 1.594 56.433 54.840 -0.003 0.000 0.747 447 L CB -0.432 41.601 42.059 -0.043 0.000 0.896 447 L HN 0.106 nan 8.230 nan 0.000 0.432 448 L N -0.745 120.303 121.223 -0.292 0.000 2.046 448 L HA -0.195 4.146 4.340 0.000 0.000 0.208 448 L C 2.314 179.078 176.870 -0.176 0.000 1.077 448 L CA 1.315 55.941 54.840 -0.357 0.000 0.747 448 L CB -0.926 40.825 42.059 -0.514 0.000 0.896 448 L HN 0.277 nan 8.230 nan 0.000 0.432 449 D N -0.540 119.796 120.400 -0.107 0.000 2.123 449 D HA -0.190 4.450 4.640 0.000 0.000 0.196 449 D C 2.366 178.673 176.300 0.011 0.000 0.992 449 D CA 1.676 55.654 54.000 -0.036 0.000 0.833 449 D CB -0.041 40.750 40.800 -0.015 0.000 0.954 449 D HN 0.157 nan 8.370 nan 0.000 0.455 450 S N -0.147 115.591 115.700 0.063 0.000 2.356 450 S HA -0.087 4.383 4.470 0.000 0.000 0.223 450 S C 2.178 176.796 174.600 0.030 0.000 1.032 450 S CA 0.668 58.918 58.200 0.083 0.000 1.005 450 S CB -0.285 63.023 63.200 0.179 0.000 0.867 450 S HN 0.186 nan 8.310 nan 0.000 0.449 451 L N 0.687 121.921 121.223 0.017 0.000 2.083 451 L HA -0.020 4.320 4.340 0.000 0.000 0.209 451 L C 2.943 179.855 176.870 0.070 0.000 1.083 451 L CA 1.389 56.262 54.840 0.056 0.000 0.752 451 L CB -0.455 41.651 42.059 0.078 0.000 0.899 451 L HN 0.323 nan 8.230 nan 0.000 0.433 452 R N -0.013 120.491 120.500 0.007 0.000 2.075 452 R HA -0.156 4.184 4.340 0.000 0.000 0.232 452 R C 2.331 178.647 176.300 0.026 0.000 1.126 452 R CA 1.248 57.353 56.100 0.008 0.000 0.963 452 R CB -0.028 30.260 30.300 -0.020 0.000 0.858 452 R HN 0.420 nan 8.270 nan 0.000 0.435 453 Q N 0.089 119.903 119.800 0.022 0.000 2.226 453 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 453 Q C 1.112 177.126 176.000 0.023 0.000 0.975 453 Q CA 1.712 57.527 55.803 0.021 0.000 0.866 453 Q CB 0.106 28.855 28.738 0.018 0.000 0.915 453 Q HN 0.599 nan 8.270 nan 0.000 0.440 454 E N -0.845 119.374 120.200 0.031 0.000 2.465 454 E HA 0.166 4.516 4.350 0.000 0.000 0.191 454 E C 0.812 177.448 176.600 0.060 0.000 1.053 454 E CA 0.359 56.777 56.400 0.030 0.000 0.869 454 E CB 0.326 30.028 29.700 0.004 0.000 0.977 454 E HN 0.295 nan 8.360 nan 0.000 0.483 455 G N 1.404 110.245 108.800 0.069 0.000 2.148 455 G HA2 -0.370 3.590 3.960 0.000 0.000 0.254 455 G HA3 -0.370 3.590 3.960 0.000 0.000 0.254 455 G C 0.335 175.303 174.900 0.114 0.000 0.981 455 G CA 0.378 45.521 45.100 0.071 0.000 0.670 455 G HN 0.421 nan 8.290 nan 0.000 0.528 456 F N 0.508 120.437 119.950 -0.036 0.000 2.187 456 F HA 0.385 4.912 4.527 0.000 0.000 0.295 456 F C 1.407 177.188 175.800 -0.032 0.000 1.091 456 F CA 0.604 58.576 58.000 -0.046 0.000 1.308 456 F CB 0.064 39.030 39.000 -0.058 0.000 1.030 456 F HN 0.122 nan 8.300 nan 0.000 0.487 457 L N 1.411 122.582 121.223 -0.086 0.000 2.260 457 L HA 0.202 4.542 4.340 0.000 0.000 0.289 457 L C 1.299 178.142 176.870 -0.044 0.000 1.057 457 L CA 0.151 54.899 54.840 -0.153 0.000 0.811 457 L CB 1.182 43.190 42.059 -0.085 0.000 1.184 457 L HN 0.156 nan 8.230 nan 0.000 0.429 458 T N -2.420 112.120 114.554 -0.022 0.000 3.015 458 T HA 0.192 4.542 4.350 0.000 0.000 0.250 458 T C 0.352 175.114 174.700 0.103 0.000 1.057 458 T CA -0.016 62.129 62.100 0.075 0.000 1.066 458 T CB 0.407 69.386 68.868 0.184 0.000 0.959 458 T HN 0.481 nan 8.240 nan 0.000 0.488 459 D N 0.922 121.380 120.400 0.096 0.000 2.717 459 D HA 0.340 4.981 4.640 0.000 0.000 0.223 459 D C -1.888 174.456 176.300 0.073 0.000 1.240 459 D CA -0.465 53.590 54.000 0.091 0.000 0.801 459 D CB 2.336 43.208 40.800 0.121 0.000 1.556 459 D HN 0.053 nan 8.370 nan 0.000 0.462 460 D N 1.405 121.838 120.400 0.055 0.000 2.256 460 D HA 0.326 4.966 4.640 0.000 0.000 0.240 460 D C 0.988 177.227 176.300 -0.102 0.000 1.062 460 D CA -0.426 53.576 54.000 0.003 0.000 0.832 460 D CB 2.438 43.302 40.800 0.106 0.000 1.135 460 D HN 0.194 nan 8.370 nan 0.000 0.484 461 L N 0.958 122.020 121.223 -0.268 0.000 2.200 461 L HA 0.194 4.534 4.340 0.000 0.000 0.200 461 L C 0.269 177.075 176.870 -0.107 0.000 1.072 461 L CA 0.573 55.256 54.840 -0.262 0.000 0.787 461 L CB 0.388 42.054 42.059 -0.655 0.000 0.957 461 L HN 0.143 nan 8.230 nan 0.000 0.459 462 V N 0.017 119.827 119.914 -0.173 0.000 2.445 462 V HA 0.082 4.202 4.120 0.000 0.000 0.283 462 V C 0.892 176.953 176.094 -0.055 0.000 1.014 462 V CA -0.095 62.180 62.300 -0.041 0.000 0.852 462 V CB 1.471 33.309 31.823 0.025 0.000 1.021 462 V HN 0.302 nan 8.190 nan 0.000 0.435 463 S N 2.777 118.517 115.700 0.066 0.000 2.400 463 S HA -0.084 4.386 4.470 0.000 0.000 0.232 463 S C 0.615 175.433 174.600 0.362 0.000 1.025 463 S CA 0.984 59.320 58.200 0.227 0.000 0.993 463 S CB 0.128 63.444 63.200 0.194 0.000 0.808 463 S HN 0.776 nan 8.310 nan 0.000 0.478 464 Q N -0.364 119.593 119.800 0.262 0.000 2.352 464 Q HA 0.435 4.775 4.340 0.000 0.000 0.270 464 Q C -2.234 173.846 176.000 0.133 0.000 1.006 464 Q CA -0.405 55.570 55.803 0.287 0.000 0.880 464 Q CB 1.755 30.656 28.738 0.272 0.000 1.392 464 Q HN 0.419 nan 8.270 nan 0.000 0.401 465 E N 2.703 122.948 120.200 0.074 0.000 2.274 465 E HA 0.227 4.577 4.350 0.000 0.000 0.269 465 E C -1.383 175.204 176.600 -0.021 0.000 0.891 465 E CA -0.337 56.089 56.400 0.043 0.000 0.784 465 E CB 1.396 31.145 29.700 0.080 0.000 1.225 465 E HN 0.474 nan 8.360 nan 0.000 0.412 466 E N 3.564 123.755 120.200 -0.015 0.000 2.055 466 E HA 0.180 4.531 4.350 0.000 0.000 0.274 466 E C -0.774 175.841 176.600 0.026 0.000 0.949 466 E CA -0.572 55.810 56.400 -0.029 0.000 0.775 466 E CB 1.095 30.774 29.700 -0.035 0.000 1.097 466 E HN 0.290 nan 8.360 nan 0.000 0.404 467 N N 2.808 121.547 118.700 0.066 0.000 2.558 467 N HA 0.215 4.955 4.740 0.000 0.000 0.242 467 N C 0.540 176.167 175.510 0.195 0.000 0.979 467 N CA 0.525 53.658 53.050 0.140 0.000 0.931 467 N CB 0.978 39.565 38.487 0.168 0.000 1.122 467 N HN 0.718 nan 8.380 nan 0.000 0.508 468 G N 3.367 112.201 108.800 0.056 0.000 2.611 468 G HA2 -0.342 3.618 3.960 0.000 0.000 0.301 468 G HA3 -0.342 3.618 3.960 0.000 0.000 0.301 468 G C 0.401 175.314 174.900 0.021 0.000 1.233 468 G CA 0.284 45.352 45.100 -0.055 0.000 0.993 468 G HN 0.629 nan 8.290 nan 0.000 0.553 469 Q N 0.811 120.640 119.800 0.050 0.000 2.365 469 Q HA 0.155 4.495 4.340 0.000 0.000 0.203 469 Q C 0.853 176.930 176.000 0.128 0.000 0.929 469 Q CA 0.211 56.066 55.803 0.087 0.000 0.948 469 Q CB 0.275 29.077 28.738 0.108 0.000 1.043 469 Q HN 0.576 nan 8.270 nan 0.000 0.505 470 Q N 0.943 120.840 119.800 0.162 0.000 2.257 470 Q HA 0.252 4.592 4.340 0.000 0.000 0.255 470 Q C -0.761 175.235 176.000 -0.006 0.000 0.920 470 Q CA -0.063 55.812 55.803 0.120 0.000 0.927 470 Q CB 1.308 30.145 28.738 0.165 0.000 1.229 470 Q HN 0.123 nan 8.270 nan 0.000 0.433 471 Q N 1.987 121.713 119.800 -0.123 0.000 2.293 471 Q HA 0.430 4.770 4.340 0.000 0.000 0.261 471 Q C -1.055 174.767 176.000 -0.298 0.000 0.960 471 Q CA -0.429 55.102 55.803 -0.455 0.000 0.882 471 Q CB 2.142 30.305 28.738 -0.958 0.000 1.275 471 Q HN 0.273 nan 8.270 nan 0.000 0.445 472 K N 2.203 122.512 120.400 -0.151 0.000 2.378 472 K HA 0.371 4.691 4.320 0.000 0.000 0.252 472 K C -2.017 174.860 176.600 0.461 0.000 0.931 472 K CA -0.698 55.707 56.287 0.197 0.000 0.794 472 K CB 1.331 33.908 32.500 0.129 0.000 1.181 472 K HN 0.594 nan 8.250 nan 0.000 0.425 473 Y N 4.951 125.494 120.300 0.404 0.000 2.364 473 Y HA 0.486 5.036 4.550 0.000 0.000 0.340 473 Y C -1.673 174.288 175.900 0.103 0.000 0.975 473 Y CA -0.847 57.409 58.100 0.261 0.000 1.089 473 Y CB 1.079 39.575 38.460 0.060 0.000 1.192 473 Y HN 0.444 nan 8.280 nan 0.000 0.454 474 L N 7.395 128.201 121.223 -0.696 0.000 2.342 474 L HA 0.768 5.109 4.340 0.000 0.000 0.276 474 L C 0.097 176.364 176.870 -1.005 0.000 0.997 474 L CA -0.440 54.056 54.840 -0.575 0.000 0.838 474 L CB 1.245 43.169 42.059 -0.225 0.000 1.224 474 L HN 0.928 nan 8.230 nan 0.000 0.416 475 G N 2.373 110.680 108.800 -0.822 0.000 2.846 475 G HA2 0.696 4.656 3.960 0.000 0.000 0.299 475 G HA3 0.696 4.656 3.960 0.000 0.000 0.299 475 G C -1.639 173.128 174.900 -0.221 0.000 1.242 475 G CA -0.397 44.398 45.100 -0.507 0.000 0.800 475 G HN 0.139 nan 8.290 nan 0.000 0.538 476 V N 0.114 119.994 119.914 -0.056 0.000 2.638 476 V HA 0.573 4.693 4.120 0.000 0.000 0.306 476 V C 0.074 176.088 176.094 -0.134 0.000 1.052 476 V CA -0.701 61.565 62.300 -0.056 0.000 0.885 476 V CB 0.817 32.683 31.823 0.072 0.000 0.999 476 V HN 1.275 nan 8.190 nan 0.000 0.424 477 C N 3.879 123.012 119.300 -0.279 0.000 2.913 477 C HA 0.986 5.446 4.460 0.000 0.000 0.322 477 C C -0.541 174.132 174.990 -0.528 0.000 1.292 477 C CA -0.939 57.684 59.018 -0.658 0.000 1.649 477 C CB 1.967 28.950 27.740 -1.262 0.000 2.139 477 C HN 1.047 nan 8.230 nan 0.000 0.475 478 R N 1.717 121.857 120.500 -0.599 0.000 2.518 478 R HA 0.570 4.910 4.340 0.000 0.000 0.287 478 R C -1.381 174.931 176.300 0.021 0.000 1.135 478 R CA -0.559 55.356 56.100 -0.308 0.000 0.967 478 R CB 1.009 31.024 30.300 -0.474 0.000 1.212 478 R HN 0.953 nan 8.270 nan 0.000 0.422 479 L N 5.380 126.685 121.223 0.136 0.000 2.483 479 L HA 0.290 4.630 4.340 0.000 0.000 0.275 479 L C -1.538 175.385 176.870 0.090 0.000 1.220 479 L CA -1.413 53.553 54.840 0.208 0.000 0.833 479 L CB 0.285 42.416 42.059 0.120 0.000 1.102 479 L HN 0.497 nan 8.230 nan 0.000 0.490 480 P HA 0.314 nan 4.420 nan 0.000 0.274 480 P C -0.262 177.045 177.300 0.012 0.000 1.237 480 P CA 0.024 63.142 63.100 0.029 0.000 0.793 480 P CB 1.193 32.900 31.700 0.012 0.000 0.977 481 G N 0.973 109.776 108.800 0.005 0.000 2.465 481 G HA2 0.061 4.021 3.960 0.000 0.000 0.681 481 G HA3 0.061 4.021 3.960 0.000 0.000 0.681 481 G C -3.183 171.717 174.900 0.001 0.000 1.340 481 G CA -0.925 44.177 45.100 0.002 0.000 0.884 481 G HN 0.598 nan 8.290 nan 0.000 0.650 482 P HA 0.453 nan 4.420 nan 0.000 0.276 482 P C 1.077 178.381 177.300 0.007 0.000 1.230 482 P CA 1.350 64.454 63.100 0.006 0.000 0.776 482 P CB 1.084 32.788 31.700 0.007 0.000 0.888 483 G N 2.116 110.921 108.800 0.009 0.000 2.168 483 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 483 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 483 G C 0.392 175.297 174.900 0.009 0.000 0.997 483 G CA -0.270 44.838 45.100 0.014 0.000 0.708 483 G HN 0.589 nan 8.290 nan 0.000 0.520 484 R N 0.105 120.599 120.500 -0.010 0.000 2.641 484 R HA 0.388 4.728 4.340 0.000 0.000 0.269 484 R C 1.166 177.441 176.300 -0.043 0.000 1.074 484 R CA -0.126 55.959 56.100 -0.024 0.000 1.133 484 R CB 0.382 30.657 30.300 -0.043 0.000 1.029 484 R HN 0.471 nan 8.270 nan 0.000 0.488 485 R N 0.865 121.351 120.500 -0.023 0.000 2.549 485 R HA 0.227 4.567 4.340 0.000 0.000 0.267 485 R C -0.292 175.958 176.300 -0.084 0.000 1.045 485 R CA -0.737 55.367 56.100 0.007 0.000 1.115 485 R CB 0.489 30.821 30.300 0.054 0.000 1.121 485 R HN 0.493 nan 8.270 nan 0.000 0.543 486 H N 0.787 119.805 119.070 -0.087 0.000 2.548 486 H HA 0.278 4.834 4.556 0.000 0.000 0.331 486 H C -0.128 175.205 175.328 0.009 0.000 1.093 486 H CA 0.066 56.013 56.048 -0.168 0.000 1.367 486 H CB 0.719 30.144 29.762 -0.561 0.000 1.455 486 H HN 0.042 nan 8.280 nan 0.000 0.519 487 R N 1.821 122.362 120.500 0.067 0.000 2.750 487 R HA 0.367 4.708 4.340 0.000 0.000 0.281 487 R C -0.459 175.791 176.300 -0.085 0.000 0.972 487 R CA -1.343 54.787 56.100 0.049 0.000 0.912 487 R CB 1.815 32.106 30.300 -0.016 0.000 1.187 487 R HN 0.496 nan 8.270 nan 0.000 0.464 488 R N 1.739 122.079 120.500 -0.266 0.000 2.288 488 R HA 0.213 4.553 4.340 0.000 0.000 0.330 488 R C -0.854 175.313 176.300 -0.221 0.000 1.069 488 R CA -0.210 55.616 56.100 -0.456 0.000 0.941 488 R CB -0.266 29.648 30.300 -0.643 0.000 0.998 488 R HN 0.443 nan 8.270 nan 0.000 0.452 489 L N 3.688 124.805 121.223 -0.176 0.000 2.365 489 L HA 0.573 4.913 4.340 0.000 0.000 0.273 489 L C -1.458 175.412 176.870 -0.001 0.000 1.000 489 L CA -0.379 54.428 54.840 -0.055 0.000 0.819 489 L CB 2.121 44.170 42.059 -0.017 0.000 1.284 489 L HN 0.596 nan 8.230 nan 0.000 0.418 490 D N 5.218 125.641 120.400 0.038 0.000 2.498 490 D HA 0.585 5.225 4.640 0.000 0.000 0.247 490 D C -0.787 175.578 176.300 0.109 0.000 1.070 490 D CA 0.234 54.278 54.000 0.073 0.000 0.842 490 D CB 2.362 43.181 40.800 0.033 0.000 1.361 490 D HN 0.454 nan 8.370 nan 0.000 0.484 491 I N 2.234 122.921 120.570 0.196 0.000 2.466 491 I HA 0.427 4.597 4.170 0.000 0.000 0.289 491 I C -0.856 175.372 176.117 0.185 0.000 1.026 491 I CA -0.840 60.551 61.300 0.153 0.000 1.078 491 I CB 1.646 39.716 38.000 0.117 0.000 1.249 491 I HN 0.109 nan 8.210 nan 0.000 0.429 492 I N 6.897 127.508 120.570 0.068 0.000 2.499 492 I HA 0.378 4.548 4.170 0.000 0.000 0.288 492 I C -0.485 175.697 176.117 0.108 0.000 1.048 492 I CA -0.582 60.737 61.300 0.032 0.000 1.062 492 I CB 1.968 39.780 38.000 -0.314 0.000 1.238 492 I HN 0.088 nan 8.210 nan 0.000 0.426 493 V N 6.653 126.674 119.914 0.179 0.000 2.384 493 V HA 0.751 4.871 4.120 0.000 0.000 0.287 493 V C -0.193 176.006 176.094 0.174 0.000 1.020 493 V CA -0.664 61.755 62.300 0.198 0.000 0.850 493 V CB 1.790 33.779 31.823 0.276 0.000 0.987 493 V HN 0.574 nan 8.190 nan 0.000 0.436 494 V N 3.696 123.712 119.914 0.169 0.000 3.040 494 V HA 0.810 4.930 4.120 0.000 0.000 0.312 494 V C -2.791 173.275 176.094 -0.047 0.000 1.115 494 V CA -2.598 59.788 62.300 0.143 0.000 0.998 494 V CB 2.540 34.466 31.823 0.171 0.000 1.042 494 V HN 0.640 nan 8.190 nan 0.000 0.433 495 P HA 0.135 nan 4.420 nan 0.000 0.275 495 P C -0.067 177.148 177.300 -0.142 0.000 1.228 495 P CA 0.050 62.827 63.100 -0.538 0.000 0.786 495 P CB 0.852 32.467 31.700 -0.142 0.000 0.927 496 Y N 2.949 123.090 120.300 -0.265 0.000 2.139 496 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 496 Y C 2.622 178.554 175.900 0.054 0.000 1.179 496 Y CA 2.843 60.895 58.100 -0.081 0.000 1.161 496 Y CB -1.001 37.425 38.460 -0.058 0.000 0.970 496 Y HN 0.432 nan 8.280 nan 0.000 0.511 497 S N -0.784 114.950 115.700 0.056 0.000 2.465 497 S HA -0.187 4.283 4.470 0.000 0.000 0.241 497 S C 1.428 176.032 174.600 0.007 0.000 1.000 497 S CA 1.570 59.774 58.200 0.007 0.000 0.964 497 S CB -0.418 62.811 63.200 0.049 0.000 0.763 497 S HN 0.684 nan 8.310 nan 0.000 0.512 498 E N -0.602 119.631 120.200 0.054 0.000 2.481 498 E HA 0.223 4.573 4.350 0.000 0.000 0.198 498 E C 0.864 177.554 176.600 0.149 0.000 1.027 498 E CA -0.354 56.104 56.400 0.097 0.000 0.900 498 E CB -0.063 29.724 29.700 0.146 0.000 0.993 498 E HN 0.501 nan 8.360 nan 0.000 0.482 499 F N 2.417 122.318 119.950 -0.081 0.000 2.069 499 F HA -0.239 4.288 4.527 0.000 0.000 0.298 499 F C 2.215 178.012 175.800 -0.006 0.000 1.113 499 F CA 1.646 59.614 58.000 -0.052 0.000 1.214 499 F CB -0.591 38.307 39.000 -0.170 0.000 0.978 499 F HN 0.022 nan 8.300 nan 0.000 0.474 500 A N -0.658 122.093 122.820 -0.114 0.000 1.883 500 A HA -0.258 4.062 4.320 0.000 0.000 0.217 500 A C 2.447 179.986 177.584 -0.074 0.000 1.186 500 A CA 2.021 53.959 52.037 -0.165 0.000 0.624 500 A CB -1.644 17.310 19.000 -0.077 0.000 0.822 500 A HN 0.550 nan 8.150 nan 0.000 0.444 501 C N -1.249 118.043 119.300 -0.013 0.000 2.450 501 C HA 0.192 4.652 4.460 0.000 0.000 0.279 501 C C 3.286 178.312 174.990 0.059 0.000 1.335 501 C CA 0.432 59.456 59.018 0.009 0.000 1.749 501 C CB -1.299 26.441 27.740 -0.001 0.000 1.963 501 C HN 0.701 nan 8.230 nan 0.000 0.501 502 A N 0.317 123.206 122.820 0.115 0.000 1.873 502 A HA -0.102 4.218 4.320 0.000 0.000 0.215 502 A C 2.159 179.948 177.584 0.341 0.000 1.186 502 A CA 1.302 53.517 52.037 0.297 0.000 0.616 502 A CB -0.690 18.530 19.000 0.367 0.000 0.823 502 A HN 0.563 nan 8.150 nan 0.000 0.442 503 L N -1.147 120.138 121.223 0.103 0.000 1.990 503 L HA -0.216 4.124 4.340 0.000 0.000 0.213 503 L C 2.611 179.541 176.870 0.100 0.000 1.072 503 L CA 1.602 56.459 54.840 0.027 0.000 0.755 503 L CB -0.395 41.505 42.059 -0.265 0.000 0.889 503 L HN 0.463 nan 8.230 nan 0.000 0.432 504 L N -1.029 120.239 121.223 0.076 0.000 1.994 504 L HA -0.295 4.045 4.340 0.000 0.000 0.208 504 L C 2.359 179.295 176.870 0.111 0.000 1.071 504 L CA 1.898 56.801 54.840 0.106 0.000 0.745 504 L CB -0.951 41.153 42.059 0.076 0.000 0.892 504 L HN 0.208 nan 8.230 nan 0.000 0.431 505 Y N -0.727 119.529 120.300 -0.073 0.000 2.145 505 Y HA -0.275 4.275 4.550 0.000 0.000 0.286 505 Y C 2.122 177.842 175.900 -0.299 0.000 1.145 505 Y CA 1.988 59.943 58.100 -0.243 0.000 1.148 505 Y CB -0.472 37.710 38.460 -0.463 0.000 0.981 505 Y HN 0.211 nan 8.280 nan 0.000 0.507 506 F N -1.357 118.662 119.950 0.116 0.000 2.748 506 F HA -0.046 4.481 4.527 0.000 0.000 0.299 506 F C 2.192 177.995 175.800 0.005 0.000 1.154 506 F CA 1.083 59.105 58.000 0.036 0.000 1.446 506 F CB -0.319 38.757 39.000 0.128 0.000 1.112 506 F HN -0.081 nan 8.300 nan 0.000 0.584 507 T N -0.783 113.843 114.554 0.120 0.000 3.014 507 T HA 0.230 4.580 4.350 0.000 0.000 0.263 507 T C 1.538 176.240 174.700 0.004 0.000 1.078 507 T CA 0.874 63.016 62.100 0.071 0.000 1.135 507 T CB -0.574 68.321 68.868 0.045 0.000 0.895 507 T HN 0.482 nan 8.240 nan 0.000 0.480 508 G N 1.659 110.446 108.800 -0.022 0.000 2.575 508 G HA2 -0.287 3.673 3.960 0.000 0.000 0.267 508 G HA3 -0.287 3.673 3.960 0.000 0.000 0.267 508 G C 0.396 175.316 174.900 0.033 0.000 1.264 508 G CA 0.061 45.157 45.100 -0.006 0.000 0.935 508 G HN 0.993 nan 8.290 nan 0.000 0.568 509 S N -0.059 115.678 115.700 0.062 0.000 2.617 509 S HA 0.598 5.068 4.470 0.000 0.000 0.259 509 S C 1.990 176.620 174.600 0.050 0.000 1.301 509 S CA 0.836 59.075 58.200 0.064 0.000 0.984 509 S CB 1.111 64.385 63.200 0.123 0.000 0.954 509 S HN 2.338 nan 8.310 nan 0.000 0.572 510 A N 0.654 123.423 122.820 -0.085 0.000 1.908 510 A HA -0.143 4.177 4.320 0.000 0.000 0.218 510 A C 2.146 179.683 177.584 -0.078 0.000 1.181 510 A CA 1.762 53.701 52.037 -0.162 0.000 0.627 510 A CB -1.498 17.347 19.000 -0.259 0.000 0.818 510 A HN 0.953 nan 8.150 nan 0.000 0.445 511 H N -1.944 117.202 119.070 0.126 0.000 2.321 511 H HA -0.122 4.434 4.556 0.000 0.000 0.300 511 H C 1.994 177.431 175.328 0.182 0.000 1.087 511 H CA 1.627 57.770 56.048 0.158 0.000 1.319 511 H CB -0.788 29.116 29.762 0.238 0.000 1.379 511 H HN 0.642 nan 8.280 nan 0.000 0.501 512 F N 2.419 122.491 119.950 0.204 0.000 2.126 512 F HA -0.218 4.309 4.527 0.000 0.000 0.299 512 F C 1.986 177.817 175.800 0.051 0.000 1.096 512 F CA 1.147 59.221 58.000 0.123 0.000 1.255 512 F CB -0.066 38.978 39.000 0.073 0.000 0.997 512 F HN -0.018 nan 8.300 nan 0.000 0.479 513 N N 0.530 119.239 118.700 0.016 0.000 2.120 513 N HA -0.170 4.570 4.740 0.000 0.000 0.188 513 N C 1.989 177.434 175.510 -0.109 0.000 1.024 513 N CA 1.213 54.199 53.050 -0.106 0.000 0.852 513 N CB -0.543 37.887 38.487 -0.095 0.000 1.003 513 N HN 0.309 nan 8.380 nan 0.000 0.424 514 R N 0.504 120.986 120.500 -0.031 0.000 2.083 514 R HA -0.046 4.294 4.340 0.000 0.000 0.237 514 R C 1.993 178.269 176.300 -0.041 0.000 1.137 514 R CA 1.623 57.724 56.100 0.002 0.000 0.951 514 R CB -0.135 30.209 30.300 0.074 0.000 0.851 514 R HN 0.160 nan 8.270 nan 0.000 0.434 515 S N 0.264 115.924 115.700 -0.068 0.000 2.368 515 S HA -0.136 4.334 4.470 0.000 0.000 0.225 515 S C 1.902 176.393 174.600 -0.182 0.000 1.030 515 S CA 1.237 59.377 58.200 -0.100 0.000 0.999 515 S CB -0.090 63.059 63.200 -0.086 0.000 0.844 515 S HN 0.267 nan 8.310 nan 0.000 0.459 516 M N 1.276 120.683 119.600 -0.323 0.000 2.117 516 M HA -0.030 4.450 4.480 0.000 0.000 0.262 516 M C 2.125 178.318 176.300 -0.178 0.000 1.065 516 M CA 1.410 56.514 55.300 -0.326 0.000 1.114 516 M CB -1.137 31.180 32.600 -0.472 0.000 1.361 516 M HN 0.278 nan 8.290 nan 0.000 0.408 517 R N -0.100 120.326 120.500 -0.124 0.000 2.075 517 R HA -0.046 4.294 4.340 0.000 0.000 0.232 517 R C 2.353 178.616 176.300 -0.061 0.000 1.126 517 R CA 1.441 57.498 56.100 -0.071 0.000 0.963 517 R CB -0.581 29.698 30.300 -0.034 0.000 0.858 517 R HN 0.386 nan 8.270 nan 0.000 0.435 518 A N 1.377 124.163 122.820 -0.057 0.000 1.908 518 A HA -0.188 4.132 4.320 0.000 0.000 0.218 518 A C 2.130 179.686 177.584 -0.047 0.000 1.181 518 A CA 1.242 53.252 52.037 -0.044 0.000 0.627 518 A CB -0.512 18.467 19.000 -0.035 0.000 0.818 518 A HN 0.244 nan 8.150 nan 0.000 0.445 519 L N -0.433 120.753 121.223 -0.062 0.000 2.027 519 L HA -0.043 4.297 4.340 0.000 0.000 0.206 519 L C 2.779 179.620 176.870 -0.048 0.000 1.074 519 L CA 2.053 56.862 54.840 -0.051 0.000 0.745 519 L CB -0.627 41.396 42.059 -0.061 0.000 0.898 519 L HN 0.354 nan 8.230 nan 0.000 0.433 520 A N -0.606 122.176 122.820 -0.064 0.000 1.948 520 A HA -0.324 3.996 4.320 0.000 0.000 0.220 520 A C 2.445 180.006 177.584 -0.038 0.000 1.177 520 A CA 2.266 54.271 52.037 -0.054 0.000 0.636 520 A CB -0.688 18.274 19.000 -0.064 0.000 0.815 520 A HN 0.516 nan 8.150 nan 0.000 0.449 521 K N -0.569 119.809 120.400 -0.037 0.000 2.026 521 K HA -0.165 4.155 4.320 0.000 0.000 0.208 521 K C 2.206 178.791 176.600 -0.025 0.000 1.048 521 K CA 2.027 58.296 56.287 -0.029 0.000 0.929 521 K CB -0.427 32.055 32.500 -0.030 0.000 0.713 521 K HN 0.647 nan 8.250 nan 0.000 0.439 522 T N -0.940 113.599 114.554 -0.025 0.000 2.869 522 T HA -0.134 4.217 4.350 0.000 0.000 0.270 522 T C 1.257 175.948 174.700 -0.015 0.000 1.082 522 T CA 1.299 63.387 62.100 -0.019 0.000 1.123 522 T CB -0.144 68.713 68.868 -0.017 0.000 0.856 522 T HN 0.233 nan 8.240 nan 0.000 0.499 523 K N 0.774 121.164 120.400 -0.017 0.000 2.498 523 K HA 0.432 4.752 4.320 0.000 0.000 0.207 523 K C 1.067 177.660 176.600 -0.013 0.000 1.033 523 K CA 0.101 56.381 56.287 -0.012 0.000 1.138 523 K CB 0.313 32.806 32.500 -0.010 0.000 0.860 523 K HN 0.425 nan 8.250 nan 0.000 0.490 524 G N 2.102 110.893 108.800 -0.015 0.000 2.295 524 G HA2 -0.290 3.670 3.960 0.000 0.000 0.287 524 G HA3 -0.290 3.670 3.960 0.000 0.000 0.287 524 G C -0.104 174.788 174.900 -0.015 0.000 1.055 524 G CA 0.531 45.622 45.100 -0.014 0.000 0.922 524 G HN 0.235 nan 8.290 nan 0.000 0.503 525 M N -0.454 119.135 119.600 -0.019 0.000 2.691 525 M HA 0.644 5.124 4.480 0.000 0.000 0.293 525 M C 0.158 176.443 176.300 -0.026 0.000 1.259 525 M CA -0.556 54.731 55.300 -0.021 0.000 0.827 525 M CB 2.591 35.176 32.600 -0.024 0.000 1.753 525 M HN 0.591 nan 8.290 nan 0.000 0.465 526 S N 1.061 116.745 115.700 -0.026 0.000 2.568 526 S HA 0.870 5.340 4.470 0.000 0.000 0.293 526 S C -1.531 173.048 174.600 -0.035 0.000 1.089 526 S CA -0.824 57.359 58.200 -0.028 0.000 0.945 526 S CB 2.216 65.404 63.200 -0.020 0.000 1.077 526 S HN 0.620 nan 8.310 nan 0.000 0.485 527 L N 2.562 123.761 121.223 -0.041 0.000 2.409 527 L HA 0.811 5.152 4.340 0.000 0.000 0.272 527 L C -0.352 176.487 176.870 -0.051 0.000 0.980 527 L CA 0.253 55.063 54.840 -0.049 0.000 0.826 527 L CB 1.855 43.872 42.059 -0.071 0.000 1.268 527 L HN 1.144 nan 8.230 nan 0.000 0.407 528 S N 2.418 118.072 115.700 -0.077 0.000 2.740 528 S HA 0.483 4.953 4.470 0.000 0.000 0.300 528 S C 0.476 174.890 174.600 -0.310 0.000 1.147 528 S CA -0.126 57.963 58.200 -0.185 0.000 0.871 528 S CB 1.186 64.318 63.200 -0.113 0.000 1.173 528 S HN 0.679 nan 8.310 nan 0.000 0.510 529 E N 0.280 120.054 120.200 -0.710 0.000 2.418 529 E HA -0.160 4.190 4.350 0.000 0.000 0.197 529 E C 0.680 177.068 176.600 -0.354 0.000 1.026 529 E CA 1.018 57.011 56.400 -0.679 0.000 0.862 529 E CB -0.440 28.613 29.700 -1.078 0.000 0.799 529 E HN 0.758 nan 8.360 nan 0.000 0.518 530 H N 0.949 119.936 119.070 -0.139 0.000 2.406 530 H HA 0.476 5.032 4.556 0.000 0.000 0.304 530 H C 0.988 176.293 175.328 -0.038 0.000 1.042 530 H CA 1.121 57.138 56.048 -0.052 0.000 1.360 530 H CB 0.766 30.498 29.762 -0.050 0.000 1.448 530 H HN 0.302 nan 8.280 nan 0.000 0.553 531 A N 0.443 123.308 122.820 0.075 0.000 2.566 531 A HA 0.414 4.734 4.320 0.000 0.000 0.290 531 A C -1.919 175.663 177.584 -0.004 0.000 1.071 531 A CA -0.677 51.378 52.037 0.030 0.000 0.658 531 A CB 0.949 19.971 19.000 0.038 0.000 1.285 531 A HN 0.085 nan 8.150 nan 0.000 0.427 532 L N 1.252 122.468 121.223 -0.012 0.000 2.265 532 L HA 0.763 5.103 4.340 0.000 0.000 0.289 532 L C -0.331 176.531 176.870 -0.014 0.000 1.033 532 L CA 0.424 55.249 54.840 -0.024 0.000 0.814 532 L CB 0.980 43.020 42.059 -0.032 0.000 1.203 532 L HN 0.637 nan 8.230 nan 0.000 0.423 533 S N 1.461 117.153 115.700 -0.015 0.000 2.634 533 S HA 0.699 5.169 4.470 0.000 0.000 0.296 533 S C -0.302 174.291 174.600 -0.012 0.000 1.104 533 S CA -0.403 57.791 58.200 -0.010 0.000 0.920 533 S CB 1.693 64.888 63.200 -0.009 0.000 1.111 533 S HN 0.794 nan 8.310 nan 0.000 0.493 534 T N -0.287 114.262 114.554 -0.009 0.000 2.788 534 T HA 0.638 4.989 4.350 0.000 0.000 0.287 534 T C 0.420 175.114 174.700 -0.010 0.000 1.007 534 T CA -0.561 61.534 62.100 -0.009 0.000 1.005 534 T CB 0.226 69.091 68.868 -0.006 0.000 1.012 534 T HN 0.798 nan 8.240 nan 0.000 0.530 535 A N 1.392 124.206 122.820 -0.010 0.000 2.498 535 A HA 0.487 4.807 4.320 0.000 0.000 0.239 535 A C 0.916 178.495 177.584 -0.008 0.000 1.068 535 A CA -0.431 51.599 52.037 -0.010 0.000 0.766 535 A CB -0.564 18.430 19.000 -0.010 0.000 1.003 535 A HN 1.594 nan 8.150 nan 0.000 0.497 536 V N 1.794 121.703 119.914 -0.009 0.000 2.740 536 V HA 0.389 4.509 4.120 0.000 0.000 0.303 536 V C 0.457 176.548 176.094 -0.005 0.000 1.054 536 V CA -0.691 61.605 62.300 -0.007 0.000 1.106 536 V CB 0.483 32.302 31.823 -0.008 0.000 0.957 536 V HN 0.579 nan 8.190 nan 0.000 0.486 537 V N 6.390 126.301 119.914 -0.004 0.000 2.508 537 V HA 0.363 4.483 4.120 0.000 0.000 0.281 537 V C 0.738 176.833 176.094 0.002 0.000 1.041 537 V CA -0.083 62.217 62.300 -0.001 0.000 1.016 537 V CB 0.370 32.192 31.823 -0.000 0.000 0.984 537 V HN 0.966 nan 8.190 nan 0.000 0.478 538 R N 3.396 123.900 120.500 0.006 0.000 2.562 538 R HA 0.405 4.745 4.340 0.000 0.000 0.298 538 R C -0.156 176.158 176.300 0.023 0.000 0.961 538 R CA -0.802 55.306 56.100 0.013 0.000 0.881 538 R CB 1.682 31.989 30.300 0.012 0.000 1.159 538 R HN 0.892 nan 8.270 nan 0.000 0.450 539 N N -0.020 118.704 118.700 0.039 0.000 2.294 539 N HA -0.073 4.667 4.740 0.000 0.000 0.275 539 N C 1.110 176.665 175.510 0.076 0.000 1.291 539 N CA 0.154 53.243 53.050 0.064 0.000 0.933 539 N CB -0.186 38.356 38.487 0.093 0.000 1.096 539 N HN 0.567 nan 8.380 nan 0.000 0.525 540 T N -4.156 110.456 114.554 0.096 0.000 2.788 540 T HA -0.168 4.182 4.350 0.000 0.000 0.268 540 T C 1.097 175.776 174.700 -0.035 0.000 1.044 540 T CA 1.451 63.557 62.100 0.010 0.000 1.139 540 T CB -0.852 67.986 68.868 -0.050 0.000 0.867 540 T HN 0.550 nan 8.240 nan 0.000 0.454 541 H N 1.724 120.789 119.070 -0.009 0.000 2.559 541 H HA 0.405 4.961 4.556 0.000 0.000 0.273 541 H C 1.612 176.933 175.328 -0.011 0.000 1.000 541 H CA 0.058 56.100 56.048 -0.009 0.000 1.195 541 H CB -0.694 29.063 29.762 -0.008 0.000 1.368 541 H HN 0.652 nan 8.280 nan 0.000 0.592 542 G N 0.198 109.054 108.800 0.094 0.000 2.368 542 G HA2 -0.228 3.732 3.960 0.000 0.000 0.290 542 G HA3 -0.228 3.732 3.960 0.000 0.000 0.290 542 G C -0.452 174.475 174.900 0.044 0.000 1.098 542 G CA 0.077 45.205 45.100 0.047 0.000 1.073 542 G HN 0.473 nan 8.290 nan 0.000 0.511 543 C N -0.798 118.528 119.300 0.044 0.000 2.994 543 C HA 0.916 5.376 4.460 0.000 0.000 0.305 543 C C 0.712 175.708 174.990 0.009 0.000 1.251 543 C CA -0.600 58.431 59.018 0.022 0.000 1.478 543 C CB 1.410 29.160 27.740 0.016 0.000 1.922 543 C HN 1.376 nan 8.230 nan 0.000 0.472 544 K N 0.059 120.459 120.400 0.001 0.000 2.367 544 K HA 0.442 4.762 4.320 0.000 0.000 0.275 544 K C 0.117 176.713 176.600 -0.007 0.000 1.125 544 K CA 1.004 57.289 56.287 -0.004 0.000 1.133 544 K CB -0.938 31.558 32.500 -0.006 0.000 0.875 544 K HN 1.596 nan 8.250 nan 0.000 0.467 545 V N 0.602 120.514 119.914 -0.004 0.000 3.346 545 V HA 0.643 4.763 4.120 0.000 0.000 0.309 545 V C 0.792 176.882 176.094 -0.006 0.000 1.457 545 V CA 0.693 62.990 62.300 -0.006 0.000 1.069 545 V CB -0.112 31.711 31.823 0.000 0.000 0.944 545 V HN 1.305 nan 8.190 nan 0.000 0.449 546 G N 0.253 109.049 108.800 -0.007 0.000 2.429 546 G HA2 0.507 4.467 3.960 0.000 0.000 0.300 546 G HA3 0.507 4.467 3.960 0.000 0.000 0.300 546 G C -3.659 171.236 174.900 -0.009 0.000 1.598 546 G CA -0.146 44.950 45.100 -0.008 0.000 0.863 546 G HN 0.043 nan 8.290 nan 0.000 0.614 547 P HA 0.473 nan 4.420 nan 0.000 0.278 547 P C 0.749 178.043 177.300 -0.011 0.000 1.258 547 P CA -0.001 63.090 63.100 -0.014 0.000 0.811 547 P CB 1.584 33.273 31.700 -0.019 0.000 1.063 548 G N -0.047 108.746 108.800 -0.011 0.000 2.621 548 G HA2 0.536 4.496 3.960 0.000 0.000 0.271 548 G HA3 0.536 4.496 3.960 0.000 0.000 0.271 548 G C -0.233 174.661 174.900 -0.009 0.000 1.236 548 G CA -0.566 44.528 45.100 -0.009 0.000 0.958 548 G HN 0.786 nan 8.290 nan 0.000 0.512 549 R N -0.769 119.727 120.500 -0.006 0.000 2.294 549 R HA 0.578 4.918 4.340 0.000 0.000 0.319 549 R C -0.153 176.145 176.300 -0.003 0.000 0.984 549 R CA -0.645 55.452 56.100 -0.005 0.000 0.861 549 R CB 0.657 30.956 30.300 -0.002 0.000 1.104 549 R HN 0.653 nan 8.270 nan 0.000 0.451 550 V N 3.790 123.703 119.914 -0.003 0.000 2.493 550 V HA 0.073 4.193 4.120 0.000 0.000 0.292 550 V C 0.120 176.216 176.094 0.003 0.000 1.016 550 V CA -0.133 62.167 62.300 0.000 0.000 1.097 550 V CB 0.752 32.576 31.823 0.002 0.000 0.947 550 V HN 0.682 nan 8.190 nan 0.000 0.479 551 L N 9.136 130.360 121.223 0.002 0.000 2.278 551 L HA 0.411 4.751 4.340 0.000 0.000 0.287 551 L C -2.027 174.847 176.870 0.007 0.000 1.072 551 L CA -1.595 53.248 54.840 0.005 0.000 0.819 551 L CB 0.657 42.717 42.059 0.002 0.000 1.176 551 L HN 0.447 nan 8.230 nan 0.000 0.435 552 P HA 0.104 nan 4.420 nan 0.000 0.262 552 P C -0.627 176.680 177.300 0.012 0.000 1.182 552 P CA 0.072 63.180 63.100 0.014 0.000 0.761 552 P CB 0.330 32.042 31.700 0.019 0.000 0.795 553 T N 0.482 115.039 114.554 0.006 0.000 3.198 553 T HA 0.344 4.694 4.350 0.000 0.000 0.352 553 T C -2.353 172.341 174.700 -0.010 0.000 1.197 553 T CA -1.883 60.220 62.100 0.004 0.000 1.427 553 T CB 0.977 69.845 68.868 0.001 0.000 0.983 553 T HN 0.038 nan 8.240 nan 0.000 0.560 554 P HA -0.033 nan 4.420 nan 0.000 0.216 554 P C 0.871 178.151 177.300 -0.033 0.000 1.150 554 P CA 1.340 64.425 63.100 -0.024 0.000 0.837 554 P CB 0.155 31.864 31.700 0.015 0.000 0.786 555 T N -5.685 108.866 114.554 -0.005 0.000 2.865 555 T HA 0.324 4.674 4.350 0.000 0.000 0.294 555 T C 0.825 175.548 174.700 0.039 0.000 1.119 555 T CA -0.830 61.268 62.100 -0.003 0.000 1.007 555 T CB 1.661 70.530 68.868 0.002 0.000 1.225 555 T HN -0.149 nan 8.240 nan 0.000 0.515 556 E N 0.303 120.548 120.200 0.075 0.000 2.085 556 E HA -0.164 4.186 4.350 0.000 0.000 0.194 556 E C 1.901 178.742 176.600 0.401 0.000 0.994 556 E CA 1.263 57.803 56.400 0.233 0.000 0.801 556 E CB -0.084 29.840 29.700 0.373 0.000 0.743 556 E HN 0.581 nan 8.360 nan 0.000 0.453 557 K N 0.654 121.207 120.400 0.255 0.000 2.074 557 K HA -0.183 4.137 4.320 0.000 0.000 0.209 557 K C 1.743 178.490 176.600 0.245 0.000 1.048 557 K CA 1.399 57.830 56.287 0.241 0.000 0.926 557 K CB -0.069 32.390 32.500 -0.068 0.000 0.713 557 K HN 0.149 nan 8.250 nan 0.000 0.444 558 D N 0.437 120.919 120.400 0.137 0.000 2.182 558 D HA -0.131 4.509 4.640 0.000 0.000 0.201 558 D C 1.910 178.269 176.300 0.098 0.000 0.986 558 D CA 0.993 55.050 54.000 0.096 0.000 0.847 558 D CB 0.014 40.845 40.800 0.052 0.000 0.942 558 D HN 0.001 nan 8.370 nan 0.000 0.467 559 V N 0.544 120.516 119.914 0.097 0.000 2.323 559 V HA -0.200 3.920 4.120 0.000 0.000 0.244 559 V C 2.148 178.238 176.094 -0.006 0.000 1.041 559 V CA 1.227 63.521 62.300 -0.010 0.000 1.025 559 V CB -0.609 31.140 31.823 -0.124 0.000 0.656 559 V HN 0.059 nan 8.190 nan 0.000 0.451 560 F N 0.385 120.395 119.950 0.099 0.000 2.134 560 F HA -0.130 4.397 4.527 0.000 0.000 0.299 560 F C 2.630 178.474 175.800 0.073 0.000 1.097 560 F CA 2.007 60.068 58.000 0.102 0.000 1.264 560 F CB -0.450 38.652 39.000 0.170 0.000 1.001 560 F HN -0.028 nan 8.300 nan 0.000 0.479 561 R N 0.907 121.564 120.500 0.262 0.000 2.083 561 R HA -0.181 4.159 4.340 0.000 0.000 0.237 561 R C 2.089 178.447 176.300 0.098 0.000 1.137 561 R CA 1.634 57.824 56.100 0.150 0.000 0.951 561 R CB -0.632 29.733 30.300 0.109 0.000 0.851 561 R HN 0.314 nan 8.270 nan 0.000 0.434 562 L N 0.606 121.873 121.223 0.073 0.000 2.201 562 L HA -0.114 4.226 4.340 0.000 0.000 0.212 562 L C 1.939 178.827 176.870 0.029 0.000 1.105 562 L CA 0.730 55.594 54.840 0.040 0.000 0.775 562 L CB -0.083 41.989 42.059 0.022 0.000 0.913 562 L HN 0.317 nan 8.230 nan 0.000 0.440 563 L N -0.501 120.742 121.223 0.034 0.000 2.592 563 L HA 0.173 4.513 4.340 0.000 0.000 0.227 563 L C 1.260 178.160 176.870 0.049 0.000 1.127 563 L CA 0.286 55.136 54.840 0.017 0.000 0.884 563 L CB -0.373 41.672 42.059 -0.024 0.000 1.065 563 L HN 0.428 nan 8.230 nan 0.000 0.457 564 G N 1.333 110.177 108.800 0.074 0.000 2.273 564 G HA2 -0.278 3.682 3.960 0.000 0.000 0.280 564 G HA3 -0.278 3.682 3.960 0.000 0.000 0.280 564 G C -0.113 174.847 174.900 0.100 0.000 1.047 564 G CA 0.178 45.324 45.100 0.076 0.000 0.869 564 G HN 0.268 nan 8.290 nan 0.000 0.502 565 L N 0.419 121.741 121.223 0.164 0.000 2.333 565 L HA 0.597 4.937 4.340 0.000 0.000 0.269 565 L C -1.673 175.321 176.870 0.207 0.000 1.010 565 L CA -2.477 52.485 54.840 0.204 0.000 0.818 565 L CB 2.295 44.542 42.059 0.313 0.000 1.306 565 L HN -0.029 nan 8.230 nan 0.000 0.430 566 P HA 0.017 nan 4.420 nan 0.000 0.275 566 P C -1.155 176.069 177.300 -0.127 0.000 1.228 566 P CA -0.225 62.894 63.100 0.032 0.000 0.786 566 P CB 0.567 32.272 31.700 0.008 0.000 0.927 567 Y N 3.229 123.321 120.300 -0.346 0.000 2.511 567 Y HA 0.095 4.645 4.550 0.000 0.000 0.332 567 Y C 0.473 175.968 175.900 -0.676 0.000 1.177 567 Y CA 0.226 57.848 58.100 -0.797 0.000 1.422 567 Y CB 0.604 38.794 38.460 -0.449 0.000 1.271 567 Y HN 0.265 nan 8.280 nan 0.000 0.550 568 R N 4.834 124.306 120.500 -1.713 0.000 2.387 568 R HA 0.182 4.522 4.340 0.000 0.000 0.314 568 R C -0.867 174.666 176.300 -1.277 0.000 0.958 568 R CA -1.067 54.413 56.100 -1.033 0.000 0.846 568 R CB 1.462 31.461 30.300 -0.503 0.000 1.147 568 R HN 0.661 nan 8.270 nan 0.000 0.447 569 E N 3.248 123.018 120.200 -0.718 0.000 2.392 569 E HA 0.056 4.406 4.350 0.000 0.000 0.264 569 E C -1.676 174.700 176.600 -0.375 0.000 1.024 569 E CA -1.718 54.430 56.400 -0.419 0.000 0.903 569 E CB 0.904 30.505 29.700 -0.165 0.000 0.963 569 E HN 0.237 nan 8.360 nan 0.000 0.432 570 P HA -0.293 nan 4.420 nan 0.000 0.218 570 P C 0.471 177.622 177.300 -0.248 0.000 1.152 570 P CA 2.169 65.132 63.100 -0.230 0.000 0.857 570 P CB 0.143 31.778 31.700 -0.108 0.000 0.787 571 A N -0.447 122.250 122.820 -0.206 0.000 2.121 571 A HA -0.149 4.171 4.320 0.000 0.000 0.218 571 A C 1.574 179.010 177.584 -0.246 0.000 1.154 571 A CA 1.283 53.203 52.037 -0.196 0.000 0.679 571 A CB -0.655 18.254 19.000 -0.151 0.000 0.795 571 A HN 0.151 nan 8.150 nan 0.000 0.458 572 E N -0.353 119.670 120.200 -0.295 0.000 2.451 572 E HA 0.089 4.439 4.350 0.000 0.000 0.194 572 E C 0.224 176.576 176.600 -0.413 0.000 1.027 572 E CA -0.033 56.172 56.400 -0.325 0.000 0.914 572 E CB 0.115 29.651 29.700 -0.273 0.000 1.054 572 E HN 0.581 nan 8.360 nan 0.000 0.461 573 R N 0.815 121.026 120.500 -0.482 0.000 2.702 573 R HA 0.113 4.453 4.340 0.000 0.000 0.314 573 R C 0.306 176.405 176.300 -0.336 0.000 1.152 573 R CA -0.139 55.562 56.100 -0.665 0.000 1.097 573 R CB 0.298 29.962 30.300 -1.060 0.000 1.343 573 R HN -0.064 nan 8.270 nan 0.000 0.575 574 D N 0.744 120.938 120.400 -0.343 0.000 2.219 574 D HA -0.094 4.546 4.640 0.000 0.000 0.205 574 D C 0.377 176.781 176.300 0.174 0.000 0.970 574 D CA 1.289 55.174 54.000 -0.192 0.000 0.851 574 D CB 0.201 40.703 40.800 -0.495 0.000 0.943 574 D HN 0.296 nan 8.370 nan 0.000 0.488 575 W N 0.000 121.399 121.300 0.165 0.000 2.388 575 W HA 0.000 4.660 4.660 0.000 0.000 0.303 575 W CA 0.000 57.492 57.345 0.245 0.000 1.226 575 W CB 0.000 29.529 29.460 0.115 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535