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 1rzt_1_E 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 0.000 174.643 174.700 -0.095 0.000 1.109 250 T CA 0.000 62.049 62.100 -0.085 0.000 1.349 250 T CB 0.000 68.740 68.868 -0.213 0.000 0.612 251 N N 0.726 119.364 118.700 -0.103 0.000 2.482 251 N HA 0.176 4.920 4.740 0.007 0.000 0.242 251 N C 0.375 175.835 175.510 -0.084 0.000 1.100 251 N CA 0.032 53.063 53.050 -0.032 0.000 0.946 251 N CB 0.248 38.731 38.487 -0.007 0.000 1.227 251 N HN 0.581 nan 8.380 nan 0.000 0.508 252 H N 1.210 120.291 119.070 0.018 0.000 2.556 252 H HA 0.208 4.771 4.556 0.012 0.000 0.268 252 H C 0.161 175.507 175.328 0.030 0.000 0.996 252 H CA 0.489 56.545 56.048 0.013 0.000 1.157 252 H CB 0.407 30.163 29.762 -0.010 0.000 1.355 252 H HN 0.479 nan 8.280 nan 0.000 0.597 253 N N 0.301 119.082 118.700 0.135 0.000 2.351 253 N HA 0.007 4.752 4.740 0.007 0.000 0.254 253 N C 1.098 176.659 175.510 0.084 0.000 1.241 253 N CA 0.029 53.142 53.050 0.104 0.000 0.883 253 N CB 0.791 39.331 38.487 0.088 0.000 1.202 253 N HN 0.183 nan 8.380 nan 0.000 0.512 254 L N 1.370 122.634 121.223 0.067 0.000 2.089 254 L HA -0.202 4.142 4.340 0.007 0.000 0.213 254 L C 2.145 179.053 176.870 0.064 0.000 1.079 254 L CA 1.965 56.835 54.840 0.050 0.000 0.758 254 L CB -0.685 41.392 42.059 0.030 0.000 0.891 254 L HN 0.356 nan 8.230 nan 0.000 0.433 255 H N -0.797 118.279 119.070 0.012 0.000 2.491 255 H HA -0.076 4.497 4.556 0.028 0.000 0.290 255 H C 2.071 177.407 175.328 0.015 0.000 1.050 255 H CA 1.926 57.979 56.048 0.009 0.000 1.309 255 H CB 0.302 30.062 29.762 -0.002 0.000 1.392 255 H HN 0.480 nan 8.280 nan 0.000 0.554 256 I N -0.027 120.636 120.570 0.156 0.000 2.499 256 I HA -0.177 3.997 4.170 0.007 0.000 0.243 256 I C 2.730 178.882 176.117 0.059 0.000 1.085 256 I CA 1.114 62.482 61.300 0.112 0.000 1.422 256 I CB -0.425 37.624 38.000 0.081 0.000 1.165 256 I HN 0.221 nan 8.210 nan 0.000 0.440 257 T N -1.146 113.437 114.554 0.047 0.000 2.737 257 T HA -0.244 4.110 4.350 0.007 0.000 0.269 257 T C 1.587 176.311 174.700 0.040 0.000 1.040 257 T CA 1.603 63.728 62.100 0.042 0.000 1.142 257 T CB -0.596 68.291 68.868 0.033 0.000 0.861 257 T HN 0.361 nan 8.240 nan 0.000 0.456 258 E N 0.698 120.904 120.200 0.010 0.000 2.110 258 E HA -0.117 4.237 4.350 0.007 0.000 0.193 258 E C 2.489 179.084 176.600 -0.008 0.000 0.988 258 E CA 0.900 57.292 56.400 -0.013 0.000 0.804 258 E CB 0.004 29.663 29.700 -0.069 0.000 0.745 258 E HN 0.391 nan 8.360 nan 0.000 0.458 259 K N 0.556 120.951 120.400 -0.007 0.000 2.062 259 K HA -0.068 4.257 4.320 0.007 0.000 0.205 259 K C 2.246 178.889 176.600 0.072 0.000 1.051 259 K CA 0.711 57.011 56.287 0.023 0.000 0.941 259 K CB -0.342 32.183 32.500 0.043 0.000 0.719 259 K HN 0.195 nan 8.250 nan 0.000 0.440 260 L N 1.058 122.348 121.223 0.113 0.000 2.083 260 L HA -0.165 4.180 4.340 0.007 0.000 0.209 260 L C 2.275 179.250 176.870 0.175 0.000 1.083 260 L CA 1.224 56.191 54.840 0.210 0.000 0.752 260 L CB -0.413 41.781 42.059 0.225 0.000 0.899 260 L HN 0.242 nan 8.230 nan 0.000 0.433 261 E N -0.272 119.996 120.200 0.113 0.000 2.118 261 E HA -0.202 4.152 4.350 0.007 0.000 0.195 261 E C 2.270 178.891 176.600 0.034 0.000 0.992 261 E CA 1.329 57.782 56.400 0.088 0.000 0.804 261 E CB -0.105 29.639 29.700 0.073 0.000 0.741 261 E HN 0.284 nan 8.360 nan 0.000 0.458 262 V N 1.170 121.091 119.914 0.012 0.000 2.343 262 V HA -0.232 3.893 4.120 0.007 0.000 0.247 262 V C 2.229 178.268 176.094 -0.092 0.000 1.051 262 V CA 1.262 63.544 62.300 -0.030 0.000 1.036 262 V CB -0.313 31.495 31.823 -0.025 0.000 0.654 262 V HN 0.207 nan 8.190 nan 0.000 0.451 263 L N 0.568 121.729 121.223 -0.103 0.000 2.072 263 L HA 0.012 4.356 4.340 0.007 0.000 0.205 263 L C 2.493 179.130 176.870 -0.388 0.000 1.079 263 L CA 2.163 56.842 54.840 -0.270 0.000 0.752 263 L CB -0.959 41.000 42.059 -0.167 0.000 0.906 263 L HN 0.229 nan 8.230 nan 0.000 0.436 264 A N -0.568 122.105 122.820 -0.245 0.000 1.908 264 A HA -0.297 4.027 4.320 0.007 0.000 0.218 264 A C 2.445 179.996 177.584 -0.054 0.000 1.181 264 A CA 2.118 54.068 52.037 -0.145 0.000 0.627 264 A CB -0.628 18.425 19.000 0.088 0.000 0.818 264 A HN 0.495 nan 8.150 nan 0.000 0.445 265 K N -0.344 120.021 120.400 -0.058 0.000 2.097 265 K HA -0.034 4.290 4.320 0.007 0.000 0.205 265 K C 2.136 178.682 176.600 -0.090 0.000 1.050 265 K CA 1.172 57.433 56.287 -0.043 0.000 0.938 265 K CB -0.355 32.128 32.500 -0.030 0.000 0.718 265 K HN 0.337 nan 8.250 nan 0.000 0.442 266 A N 0.568 123.278 122.820 -0.184 0.000 1.883 266 A HA -0.179 4.146 4.320 0.007 0.000 0.217 266 A C 1.920 179.373 177.584 -0.219 0.000 1.186 266 A CA 1.452 53.340 52.037 -0.248 0.000 0.624 266 A CB -0.946 17.820 19.000 -0.390 0.000 0.822 266 A HN 0.430 nan 8.150 nan 0.000 0.444 267 Y N 0.043 120.256 120.300 -0.144 0.000 2.181 267 Y HA -0.148 4.407 4.550 0.008 0.000 0.288 267 Y C 3.176 179.017 175.900 -0.097 0.000 1.146 267 Y CA 0.998 59.022 58.100 -0.126 0.000 1.164 267 Y CB -0.935 37.425 38.460 -0.166 0.000 0.982 267 Y HN 0.359 nan 8.280 nan 0.000 0.515 268 S N -0.045 115.694 115.700 0.065 0.000 2.351 268 S HA -0.190 4.285 4.470 0.007 0.000 0.220 268 S C 2.315 176.902 174.600 -0.023 0.000 1.035 268 S CA 2.009 60.215 58.200 0.009 0.000 1.031 268 S CB -0.945 62.258 63.200 0.006 0.000 0.928 268 S HN 0.343 nan 8.310 nan 0.000 0.433 269 V N 0.204 120.099 119.914 -0.032 0.000 2.594 269 V HA -0.102 4.022 4.120 0.007 0.000 0.253 269 V C 1.961 178.027 176.094 -0.047 0.000 1.069 269 V CA 1.977 64.254 62.300 -0.039 0.000 1.082 269 V CB -1.128 30.668 31.823 -0.045 0.000 0.680 269 V HN 0.571 nan 8.190 nan 0.000 0.469 270 Q N 0.941 120.714 119.800 -0.044 0.000 2.451 270 Q HA 0.307 4.651 4.340 0.007 0.000 0.206 270 Q C 1.758 177.739 176.000 -0.033 0.000 0.947 270 Q CA 0.712 56.490 55.803 -0.042 0.000 0.937 270 Q CB 0.406 29.126 28.738 -0.029 0.000 1.025 270 Q HN 0.945 nan 8.270 nan 0.000 0.511 271 G N 1.266 110.042 108.800 -0.039 0.000 2.179 271 G HA2 -0.188 3.776 3.960 0.007 0.000 0.220 271 G HA3 -0.188 3.776 3.960 0.007 0.000 0.220 271 G C -0.054 174.798 174.900 -0.080 0.000 0.990 271 G CA -0.018 45.040 45.100 -0.070 0.000 0.646 271 G HN 0.299 nan 8.290 nan 0.000 0.517 272 D N 1.564 121.947 120.400 -0.029 0.000 2.994 272 D HA 0.194 4.838 4.640 0.007 0.000 0.240 272 D C 2.048 178.304 176.300 -0.072 0.000 1.195 272 D CA 0.312 54.291 54.000 -0.036 0.000 0.957 272 D CB -0.185 40.625 40.800 0.017 0.000 1.105 272 D HN 0.696 nan 8.370 nan 0.000 0.477 273 K N -0.488 119.791 120.400 -0.202 0.000 2.089 273 K HA -0.210 4.115 4.320 0.007 0.000 0.210 273 K C 1.701 178.221 176.600 -0.135 0.000 1.048 273 K CA 1.134 57.257 56.287 -0.273 0.000 0.926 273 K CB -0.456 31.718 32.500 -0.544 0.000 0.714 273 K HN 0.329 nan 8.250 nan 0.000 0.448 274 W N 1.372 122.673 121.300 0.002 0.000 2.379 274 W HA -0.019 4.644 4.660 0.006 0.000 0.307 274 W C 2.811 179.340 176.519 0.016 0.000 1.200 274 W CA 0.496 57.846 57.345 0.008 0.000 1.297 274 W CB -0.126 29.329 29.460 -0.008 0.000 1.140 274 W HN 0.112 nan 8.180 nan 0.000 0.507 275 R N 0.992 121.612 120.500 0.200 0.000 2.105 275 R HA -0.175 4.169 4.340 0.007 0.000 0.239 275 R C 2.173 178.583 176.300 0.184 0.000 1.135 275 R CA 1.742 57.891 56.100 0.081 0.000 0.967 275 R CB -0.522 29.641 30.300 -0.228 0.000 0.861 275 R HN 0.143 nan 8.270 nan 0.000 0.442 276 A N 1.295 124.199 122.820 0.140 0.000 1.930 276 A HA -0.137 4.187 4.320 0.007 0.000 0.217 276 A C 2.152 179.897 177.584 0.269 0.000 1.175 276 A CA 1.193 53.342 52.037 0.187 0.000 0.627 276 A CB -0.577 18.492 19.000 0.115 0.000 0.815 276 A HN 0.479 nan 8.150 nan 0.000 0.443 277 L N -0.463 120.922 121.223 0.270 0.000 2.046 277 L HA -0.095 4.250 4.340 0.007 0.000 0.208 277 L C 2.433 179.479 176.870 0.294 0.000 1.077 277 L CA 1.716 56.746 54.840 0.317 0.000 0.747 277 L CB -0.637 41.661 42.059 0.398 0.000 0.896 277 L HN 0.389 nan 8.230 nan 0.000 0.432 278 G N -1.174 107.780 108.800 0.255 0.000 2.440 278 G HA2 -0.329 3.635 3.960 0.007 0.000 0.218 278 G HA3 -0.329 3.635 3.960 0.007 0.000 0.218 278 G C 1.228 176.214 174.900 0.145 0.000 1.154 278 G CA 0.980 46.175 45.100 0.158 0.000 0.767 278 G HN 0.424 nan 8.290 nan 0.000 0.552 279 Y N 1.287 121.646 120.300 0.099 0.000 2.224 279 Y HA 0.038 4.590 4.550 0.002 0.000 0.289 279 Y C 3.136 179.104 175.900 0.114 0.000 1.146 279 Y CA 0.925 59.085 58.100 0.101 0.000 1.182 279 Y CB -0.317 38.228 38.460 0.142 0.000 0.983 279 Y HN 0.270 nan 8.280 nan 0.000 0.524 280 A N 0.148 123.171 122.820 0.337 0.000 1.877 280 A HA -0.225 4.099 4.320 0.007 0.000 0.216 280 A C 2.178 179.922 177.584 0.267 0.000 1.186 280 A CA 1.981 54.224 52.037 0.343 0.000 0.620 280 A CB -0.519 18.746 19.000 0.442 0.000 0.822 280 A HN 0.402 nan 8.150 nan 0.000 0.443 281 K N -0.393 120.143 120.400 0.227 0.000 2.097 281 K HA -0.012 4.312 4.320 0.007 0.000 0.205 281 K C 2.283 178.812 176.600 -0.118 0.000 1.050 281 K CA 1.025 57.353 56.287 0.069 0.000 0.938 281 K CB -0.299 32.285 32.500 0.140 0.000 0.718 281 K HN 0.442 nan 8.250 nan 0.000 0.442 282 A N 1.444 124.225 122.820 -0.066 0.000 1.933 282 A HA -0.136 4.189 4.320 0.007 0.000 0.218 282 A C 2.096 179.597 177.584 -0.139 0.000 1.175 282 A CA 1.208 53.167 52.037 -0.130 0.000 0.628 282 A CB -0.553 18.352 19.000 -0.159 0.000 0.814 282 A HN 0.166 nan 8.150 nan 0.000 0.444 283 I N -0.071 120.454 120.570 -0.075 0.000 2.226 283 I HA -0.267 3.908 4.170 0.007 0.000 0.245 283 I C 2.522 178.543 176.117 -0.161 0.000 1.100 283 I CA 1.528 62.794 61.300 -0.056 0.000 1.374 283 I CB -0.391 37.641 38.000 0.053 0.000 1.057 283 I HN 0.472 nan 8.210 nan 0.000 0.413 284 N N 1.231 119.717 118.700 -0.356 0.000 2.216 284 N HA -0.122 4.623 4.740 0.007 0.000 0.183 284 N C 1.903 177.158 175.510 -0.425 0.000 1.017 284 N CA 1.316 54.013 53.050 -0.589 0.000 0.861 284 N CB 0.129 37.677 38.487 -1.564 0.000 0.986 284 N HN 0.314 nan 8.380 nan 0.000 0.428 285 A N 1.151 123.755 122.820 -0.359 0.000 2.019 285 A HA -0.062 4.262 4.320 0.007 0.000 0.219 285 A C 2.319 179.808 177.584 -0.157 0.000 1.164 285 A CA 0.772 52.670 52.037 -0.232 0.000 0.644 285 A CB -0.387 18.484 19.000 -0.214 0.000 0.805 285 A HN 0.314 nan 8.150 nan 0.000 0.449 286 L N -1.278 119.853 121.223 -0.153 0.000 2.102 286 L HA -0.074 4.270 4.340 0.007 0.000 0.202 286 L C 2.495 179.374 176.870 0.014 0.000 1.076 286 L CA 1.209 55.997 54.840 -0.087 0.000 0.761 286 L CB -0.350 41.659 42.059 -0.083 0.000 0.921 286 L HN 0.281 nan 8.230 nan 0.000 0.444 287 K N 0.047 120.429 120.400 -0.030 0.000 2.147 287 K HA -0.129 4.195 4.320 0.007 0.000 0.205 287 K C 2.163 178.787 176.600 0.040 0.000 1.049 287 K CA 1.719 58.009 56.287 0.005 0.000 0.936 287 K CB -0.121 32.355 32.500 -0.041 0.000 0.722 287 K HN 0.342 nan 8.250 nan 0.000 0.446 288 S N 0.196 115.897 115.700 0.002 0.000 2.528 288 S HA 0.010 4.485 4.470 0.007 0.000 0.219 288 S C 0.625 175.315 174.600 0.150 0.000 0.985 288 S CA -0.464 57.759 58.200 0.038 0.000 0.914 288 S CB -0.449 62.723 63.200 -0.045 0.000 0.776 288 S HN 0.182 nan 8.310 nan 0.000 0.526 289 F N 3.896 123.837 119.950 -0.015 0.000 2.629 289 F HA 0.019 4.548 4.527 0.003 0.000 0.369 289 F C 2.031 177.822 175.800 -0.015 0.000 1.125 289 F CA 0.215 58.215 58.000 0.000 0.000 1.330 289 F CB 0.608 39.579 39.000 -0.049 0.000 1.071 289 F HN 0.388 nan 8.300 nan 0.000 0.595 290 H N 1.830 120.562 119.070 -0.564 0.000 2.521 290 H HA 0.068 4.629 4.556 0.008 0.000 0.286 290 H C -0.320 174.564 175.328 -0.739 0.000 1.034 290 H CA 0.935 56.665 56.048 -0.529 0.000 1.278 290 H CB 0.011 29.484 29.762 -0.481 0.000 1.386 290 H HN 0.427 nan 8.280 nan 0.000 0.567 291 K N -1.489 118.108 120.400 -1.339 0.000 2.522 291 K HA 0.507 4.831 4.320 0.007 0.000 0.275 291 K C -3.377 172.979 176.600 -0.407 0.000 1.006 291 K CA -2.525 53.152 56.287 -1.016 0.000 0.890 291 K CB 0.899 32.820 32.500 -0.965 0.000 1.475 291 K HN -0.209 nan 8.250 nan 0.000 0.441 292 P HA 0.072 nan 4.420 nan 0.000 0.271 292 P C -0.680 176.659 177.300 0.065 0.000 1.233 292 P CA -0.466 62.657 63.100 0.039 0.000 0.764 292 P CB 0.632 32.360 31.700 0.046 0.000 0.825 293 V N 3.929 123.915 119.914 0.120 0.000 2.540 293 V HA 0.015 4.139 4.120 0.007 0.000 0.297 293 V C 1.626 177.741 176.094 0.034 0.000 1.024 293 V CA 1.268 63.615 62.300 0.078 0.000 1.105 293 V CB 0.161 31.970 31.823 -0.022 0.000 0.938 293 V HN 0.742 nan 8.190 nan 0.000 0.482 294 T N -0.394 114.180 114.554 0.032 0.000 3.040 294 T HA 0.289 4.644 4.350 0.007 0.000 0.266 294 T C 0.401 175.114 174.700 0.023 0.000 1.005 294 T CA 0.382 62.493 62.100 0.018 0.000 0.906 294 T CB 0.240 69.116 68.868 0.013 0.000 1.082 294 T HN 0.849 nan 8.240 nan 0.000 0.531 295 S N -0.836 114.880 115.700 0.028 0.000 2.588 295 S HA 0.461 4.935 4.470 0.007 0.000 0.269 295 S C 0.102 174.738 174.600 0.060 0.000 1.157 295 S CA -0.814 57.417 58.200 0.053 0.000 0.824 295 S CB 0.861 64.096 63.200 0.057 0.000 1.126 295 S HN 0.050 nan 8.310 nan 0.000 0.464 296 Y N 1.105 121.392 120.300 -0.022 0.000 2.128 296 Y HA -0.149 4.405 4.550 0.007 0.000 0.284 296 Y C 2.685 178.566 175.900 -0.032 0.000 1.154 296 Y CA 2.565 60.647 58.100 -0.029 0.000 1.149 296 Y CB -0.304 38.142 38.460 -0.022 0.000 0.976 296 Y HN 0.908 nan 8.280 nan 0.000 0.505 297 Q N 0.176 120.063 119.800 0.146 0.000 2.002 297 Q HA -0.318 4.026 4.340 0.007 0.000 0.204 297 Q C 2.388 178.368 176.000 -0.033 0.000 0.988 297 Q CA 2.296 58.136 55.803 0.063 0.000 0.843 297 Q CB -0.368 28.421 28.738 0.085 0.000 0.908 297 Q HN 0.684 nan 8.270 nan 0.000 0.420 298 E N -0.571 119.623 120.200 -0.011 0.000 2.118 298 E HA -0.251 4.103 4.350 0.007 0.000 0.195 298 E C 1.775 178.299 176.600 -0.128 0.000 0.992 298 E CA 1.084 57.477 56.400 -0.013 0.000 0.804 298 E CB -0.193 29.536 29.700 0.048 0.000 0.741 298 E HN 0.456 nan 8.360 nan 0.000 0.458 299 A N 0.566 123.275 122.820 -0.186 0.000 1.883 299 A HA -0.215 4.110 4.320 0.007 0.000 0.217 299 A C 2.414 179.809 177.584 -0.316 0.000 1.186 299 A CA 1.511 53.374 52.037 -0.289 0.000 0.624 299 A CB -0.973 17.850 19.000 -0.294 0.000 0.822 299 A HN 0.551 nan 8.150 nan 0.000 0.444 300 C N 0.586 119.685 119.300 -0.335 0.000 2.466 300 C HA 0.023 4.487 4.460 0.007 0.000 0.283 300 C C 2.913 177.800 174.990 -0.172 0.000 1.472 300 C CA 1.099 59.946 59.018 -0.284 0.000 1.765 300 C CB -1.616 25.946 27.740 -0.297 0.000 1.724 300 C HN 0.764 nan 8.230 nan 0.000 0.560 301 S N -0.563 115.049 115.700 -0.146 0.000 2.575 301 S HA 0.259 4.733 4.470 0.007 0.000 0.215 301 S C 0.272 174.814 174.600 -0.097 0.000 0.966 301 S CA 0.140 58.292 58.200 -0.081 0.000 0.911 301 S CB -0.334 62.856 63.200 -0.016 0.000 0.780 301 S HN 0.585 nan 8.310 nan 0.000 0.514 302 I N 2.934 123.390 120.570 -0.190 0.000 2.315 302 I HA 0.376 4.550 4.170 0.007 0.000 0.291 302 I C -2.647 173.372 176.117 -0.163 0.000 1.006 302 I CA -2.735 58.436 61.300 -0.215 0.000 1.265 302 I CB 1.310 39.053 38.000 -0.428 0.000 1.387 302 I HN -0.075 nan 8.210 nan 0.000 0.475 303 P HA 0.082 nan 4.420 nan 0.000 0.265 303 P C 0.802 178.039 177.300 -0.106 0.000 1.193 303 P CA 0.607 63.655 63.100 -0.086 0.000 0.765 303 P CB 0.670 32.339 31.700 -0.052 0.000 0.823 304 G N 2.559 111.300 108.800 -0.100 0.000 2.194 304 G HA2 -0.213 3.751 3.960 0.007 0.000 0.236 304 G HA3 -0.213 3.751 3.960 0.007 0.000 0.236 304 G C 0.057 174.874 174.900 -0.139 0.000 0.987 304 G CA -0.385 44.653 45.100 -0.103 0.000 0.635 304 G HN 0.503 nan 8.290 nan 0.000 0.520 305 I N 2.107 122.579 120.570 -0.163 0.000 2.437 305 I HA 0.535 4.709 4.170 0.007 0.000 0.279 305 I C 1.105 177.109 176.117 -0.189 0.000 1.028 305 I CA -0.315 60.867 61.300 -0.197 0.000 1.142 305 I CB 1.160 39.015 38.000 -0.243 0.000 1.266 305 I HN 0.173 nan 8.210 nan 0.000 0.461 306 G N 2.987 111.686 108.800 -0.167 0.000 2.510 306 G HA2 0.404 4.368 3.960 0.007 0.000 0.280 306 G HA3 0.404 4.368 3.960 0.007 0.000 0.280 306 G C 1.013 175.814 174.900 -0.165 0.000 1.386 306 G CA 0.330 45.344 45.100 -0.143 0.000 1.047 306 G HN 0.529 nan 8.290 nan 0.000 0.527 307 K N -0.664 119.675 120.400 -0.102 0.000 2.032 307 K HA -0.086 4.238 4.320 0.007 0.000 0.209 307 K C 2.422 179.016 176.600 -0.010 0.000 1.048 307 K CA 1.817 58.080 56.287 -0.041 0.000 0.927 307 K CB -0.752 31.794 32.500 0.077 0.000 0.712 307 K HN 0.363 nan 8.250 nan 0.000 0.441 308 R N -0.794 119.693 120.500 -0.023 0.000 2.096 308 R HA -0.065 4.279 4.340 0.007 0.000 0.240 308 R C 2.380 178.647 176.300 -0.055 0.000 1.139 308 R CA 1.919 58.009 56.100 -0.017 0.000 0.952 308 R CB -0.578 29.701 30.300 -0.036 0.000 0.854 308 R HN 0.544 nan 8.270 nan 0.000 0.436 309 M N 0.042 119.562 119.600 -0.134 0.000 2.200 309 M HA 0.020 4.505 4.480 0.007 0.000 0.265 309 M C 2.049 178.263 176.300 -0.143 0.000 1.066 309 M CA 1.540 56.734 55.300 -0.177 0.000 1.127 309 M CB -0.496 31.962 32.600 -0.237 0.000 1.379 309 M HN 0.139 nan 8.290 nan 0.000 0.420 310 A N -0.679 122.019 122.820 -0.204 0.000 1.933 310 A HA -0.204 4.120 4.320 0.007 0.000 0.218 310 A C 2.059 179.618 177.584 -0.042 0.000 1.175 310 A CA 2.008 53.862 52.037 -0.306 0.000 0.628 310 A CB -0.809 17.697 19.000 -0.824 0.000 0.814 310 A HN 0.609 nan 8.150 nan 0.000 0.444 311 E N -0.202 120.075 120.200 0.129 0.000 2.051 311 E HA -0.186 4.169 4.350 0.007 0.000 0.192 311 E C 2.067 178.740 176.600 0.121 0.000 0.991 311 E CA 1.509 58.049 56.400 0.234 0.000 0.799 311 E CB -0.103 29.706 29.700 0.183 0.000 0.748 311 E HN 0.596 nan 8.360 nan 0.000 0.449 312 K N 0.272 120.713 120.400 0.069 0.000 2.097 312 K HA -0.094 4.230 4.320 0.007 0.000 0.205 312 K C 2.149 178.785 176.600 0.059 0.000 1.050 312 K CA 0.879 57.207 56.287 0.068 0.000 0.938 312 K CB -0.063 32.478 32.500 0.069 0.000 0.718 312 K HN 0.160 nan 8.250 nan 0.000 0.442 313 I N 1.133 121.718 120.570 0.026 0.000 2.142 313 I HA -0.283 3.891 4.170 0.007 0.000 0.240 313 I C 2.255 178.397 176.117 0.042 0.000 1.078 313 I CA 0.956 62.265 61.300 0.016 0.000 1.343 313 I CB -0.232 37.743 38.000 -0.042 0.000 1.046 313 I HN 0.125 nan 8.210 nan 0.000 0.405 314 I N 0.782 121.395 120.570 0.072 0.000 2.286 314 I HA -0.283 3.891 4.170 0.007 0.000 0.248 314 I C 2.517 178.672 176.117 0.063 0.000 1.115 314 I CA 1.539 62.891 61.300 0.087 0.000 1.392 314 I CB -1.025 37.074 38.000 0.163 0.000 1.065 314 I HN 0.390 nan 8.210 nan 0.000 0.418 315 E N 0.979 121.221 120.200 0.070 0.000 2.077 315 E HA -0.211 4.143 4.350 0.007 0.000 0.193 315 E C 2.364 178.999 176.600 0.059 0.000 0.989 315 E CA 1.181 57.619 56.400 0.063 0.000 0.800 315 E CB 0.022 29.766 29.700 0.073 0.000 0.746 315 E HN 0.441 nan 8.360 nan 0.000 0.452 316 I N 0.536 121.146 120.570 0.067 0.000 2.394 316 I HA -0.238 3.937 4.170 0.007 0.000 0.251 316 I C 2.167 178.286 176.117 0.004 0.000 1.136 316 I CA 0.308 61.653 61.300 0.075 0.000 1.425 316 I CB -0.084 37.992 38.000 0.128 0.000 1.079 316 I HN 0.197 nan 8.210 nan 0.000 0.425 317 L N 0.493 121.714 121.223 -0.003 0.000 2.044 317 L HA -0.153 4.191 4.340 0.007 0.000 0.205 317 L C 2.375 179.214 176.870 -0.051 0.000 1.075 317 L CA 1.855 56.669 54.840 -0.044 0.000 0.747 317 L CB -0.698 41.352 42.059 -0.014 0.000 0.903 317 L HN 0.185 nan 8.230 nan 0.000 0.435 318 E N -1.558 118.631 120.200 -0.018 0.000 2.170 318 E HA -0.081 4.273 4.350 0.007 0.000 0.191 318 E C 2.052 178.643 176.600 -0.014 0.000 0.981 318 E CA 1.081 57.472 56.400 -0.014 0.000 0.830 318 E CB 0.121 29.823 29.700 0.003 0.000 0.775 318 E HN 0.509 nan 8.360 nan 0.000 0.470 319 S N -1.618 114.080 115.700 -0.003 0.000 2.497 319 S HA 0.228 4.702 4.470 0.007 0.000 0.218 319 S C 1.636 176.205 174.600 -0.051 0.000 1.023 319 S CA 0.392 58.602 58.200 0.017 0.000 0.913 319 S CB 0.992 64.236 63.200 0.075 0.000 0.800 319 S HN 0.301 nan 8.310 nan 0.000 0.505 320 G N 1.060 109.784 108.800 -0.127 0.000 2.176 320 G HA2 -0.151 3.814 3.960 0.007 0.000 0.253 320 G HA3 -0.151 3.814 3.960 0.007 0.000 0.253 320 G C -0.008 174.591 174.900 -0.501 0.000 0.979 320 G CA 0.317 45.228 45.100 -0.315 0.000 0.641 320 G HN 0.682 nan 8.290 nan 0.000 0.530 321 H N -1.845 117.296 119.070 0.118 0.000 2.966 321 H HA 0.647 5.205 4.556 0.003 0.000 0.330 321 H C -1.109 174.273 175.328 0.090 0.000 1.292 321 H CA -0.834 55.279 56.048 0.108 0.000 1.127 321 H CB 1.584 31.392 29.762 0.077 0.000 1.863 321 H HN 0.314 nan 8.280 nan 0.000 0.543 322 L N 1.550 122.908 121.223 0.226 0.000 2.433 322 L HA 0.327 4.672 4.340 0.007 0.000 0.256 322 L C 1.518 178.461 176.870 0.122 0.000 1.063 322 L CA -0.138 54.790 54.840 0.146 0.000 0.922 322 L CB 0.293 42.427 42.059 0.125 0.000 1.238 322 L HN 0.850 nan 8.230 nan 0.000 0.466 323 R N 2.431 122.997 120.500 0.110 0.000 2.165 323 R HA -0.272 4.072 4.340 0.007 0.000 0.254 323 R C 1.851 178.206 176.300 0.093 0.000 1.153 323 R CA 2.334 58.489 56.100 0.092 0.000 0.971 323 R CB -1.271 29.061 30.300 0.053 0.000 0.878 323 R HN 0.692 nan 8.270 nan 0.000 0.449 324 K N 0.586 121.019 120.400 0.056 0.000 2.173 324 K HA -0.058 4.267 4.320 0.007 0.000 0.207 324 K C 1.912 178.556 176.600 0.073 0.000 1.046 324 K CA 1.812 58.124 56.287 0.042 0.000 0.929 324 K CB -0.407 32.133 32.500 0.066 0.000 0.720 324 K HN 0.561 nan 8.250 nan 0.000 0.453 325 L N 0.299 121.566 121.223 0.074 0.000 2.551 325 L HA -0.070 4.274 4.340 0.007 0.000 0.228 325 L C 1.076 177.981 176.870 0.057 0.000 1.153 325 L CA 0.565 55.430 54.840 0.042 0.000 0.851 325 L CB -0.275 41.804 42.059 0.034 0.000 0.959 325 L HN 0.175 nan 8.230 nan 0.000 0.451 326 D N -0.876 119.611 120.400 0.145 0.000 2.333 326 D HA -0.049 4.595 4.640 0.007 0.000 0.208 326 D C 0.736 177.019 176.300 -0.029 0.000 0.984 326 D CA 0.891 54.939 54.000 0.081 0.000 0.873 326 D CB 0.236 41.108 40.800 0.121 0.000 0.935 326 D HN 0.430 nan 8.370 nan 0.000 0.521 327 H N -0.298 118.754 119.070 -0.030 0.000 2.467 327 H HA 0.353 4.912 4.556 0.005 0.000 0.275 327 H C 0.144 175.438 175.328 -0.056 0.000 1.131 327 H CA -0.349 55.680 56.048 -0.032 0.000 0.989 327 H CB 0.132 29.884 29.762 -0.016 0.000 1.696 327 H HN -0.002 nan 8.280 nan 0.000 0.574 328 I N 0.945 121.520 120.570 0.007 0.000 2.441 328 I HA 0.003 4.178 4.170 0.007 0.000 0.287 328 I C 0.762 176.836 176.117 -0.072 0.000 1.049 328 I CA -0.418 60.842 61.300 -0.067 0.000 1.381 328 I CB 0.889 38.827 38.000 -0.104 0.000 1.409 328 I HN 0.211 nan 8.210 nan 0.000 0.523 329 S N 4.687 120.334 115.700 -0.088 0.000 2.599 329 S HA -0.087 4.387 4.470 0.007 0.000 0.303 329 S C 1.371 175.911 174.600 -0.099 0.000 1.267 329 S CA 0.641 58.785 58.200 -0.093 0.000 1.055 329 S CB 0.723 63.847 63.200 -0.126 0.000 0.790 329 S HN 0.755 nan 8.310 nan 0.000 0.500 330 E N 2.686 122.842 120.200 -0.073 0.000 2.418 330 E HA -0.056 4.299 4.350 0.007 0.000 0.197 330 E C 2.097 178.661 176.600 -0.060 0.000 1.026 330 E CA 1.278 57.650 56.400 -0.045 0.000 0.862 330 E CB -0.822 28.877 29.700 -0.001 0.000 0.799 330 E HN 0.933 nan 8.360 nan 0.000 0.518 331 S N -0.335 115.253 115.700 -0.187 0.000 2.489 331 S HA -0.044 4.430 4.470 0.007 0.000 0.228 331 S C 2.159 176.575 174.600 -0.308 0.000 0.995 331 S CA 0.833 58.766 58.200 -0.445 0.000 0.934 331 S CB -0.079 62.472 63.200 -1.081 0.000 0.771 331 S HN 0.343 nan 8.310 nan 0.000 0.522 332 V N 3.481 123.272 119.914 -0.205 0.000 2.231 332 V HA -0.164 3.960 4.120 0.007 0.000 0.250 332 V C -0.192 175.835 176.094 -0.110 0.000 1.058 332 V CA 2.418 64.627 62.300 -0.152 0.000 1.022 332 V CB -1.939 29.807 31.823 -0.129 0.000 0.640 332 V HN 0.385 nan 8.190 nan 0.000 0.445 333 P HA -0.126 nan 4.420 nan 0.000 0.216 333 P C 1.799 179.048 177.300 -0.085 0.000 1.150 333 P CA 1.427 64.493 63.100 -0.057 0.000 0.843 333 P CB -0.078 31.601 31.700 -0.036 0.000 0.787 334 V N -1.086 118.760 119.914 -0.113 0.000 2.591 334 V HA -0.138 3.986 4.120 0.007 0.000 0.249 334 V C 2.358 178.222 176.094 -0.383 0.000 1.053 334 V CA 1.257 63.395 62.300 -0.270 0.000 1.068 334 V CB -1.074 30.686 31.823 -0.106 0.000 0.689 334 V HN 0.077 nan 8.190 nan 0.000 0.462 335 L N 0.118 121.234 121.223 -0.179 0.000 2.083 335 L HA -0.192 4.152 4.340 0.007 0.000 0.209 335 L C 2.581 179.455 176.870 0.008 0.000 1.083 335 L CA 1.983 56.785 54.840 -0.062 0.000 0.752 335 L CB -0.495 41.510 42.059 -0.090 0.000 0.899 335 L HN 0.453 nan 8.230 nan 0.000 0.433 336 E N 0.597 120.785 120.200 -0.019 0.000 2.072 336 E HA -0.261 4.093 4.350 0.007 0.000 0.191 336 E C 2.261 178.932 176.600 0.118 0.000 0.985 336 E CA 0.969 57.392 56.400 0.039 0.000 0.801 336 E CB 0.001 29.711 29.700 0.017 0.000 0.750 336 E HN 0.277 nan 8.360 nan 0.000 0.452 337 L N 0.556 121.823 121.223 0.072 0.000 1.971 337 L HA -0.191 4.154 4.340 0.007 0.000 0.215 337 L C 2.170 179.281 176.870 0.402 0.000 1.072 337 L CA 1.898 56.848 54.840 0.183 0.000 0.758 337 L CB -0.689 41.361 42.059 -0.015 0.000 0.889 337 L HN 0.261 nan 8.230 nan 0.000 0.433 338 F N -0.618 119.479 119.950 0.245 0.000 2.171 338 F HA -0.226 4.307 4.527 0.010 0.000 0.300 338 F C 2.554 178.527 175.800 0.287 0.000 1.090 338 F CA 0.678 58.878 58.000 0.334 0.000 1.293 338 F CB -0.525 38.732 39.000 0.429 0.000 1.013 338 F HN 0.361 nan 8.300 nan 0.000 0.486 339 S N -0.624 115.293 115.700 0.363 0.000 2.522 339 S HA -0.073 4.401 4.470 0.007 0.000 0.227 339 S C 1.185 175.902 174.600 0.196 0.000 0.986 339 S CA 0.481 58.800 58.200 0.198 0.000 0.929 339 S CB -0.419 62.836 63.200 0.092 0.000 0.769 339 S HN 0.246 nan 8.310 nan 0.000 0.529 340 N N 1.412 120.287 118.700 0.291 0.000 2.521 340 N HA 0.247 4.991 4.740 0.007 0.000 0.188 340 N C -0.122 175.583 175.510 0.324 0.000 1.146 340 N CA 0.233 53.426 53.050 0.239 0.000 0.893 340 N CB -0.306 38.299 38.487 0.197 0.000 0.975 340 N HN 0.541 nan 8.380 nan 0.000 0.451 341 I N 0.699 121.545 120.570 0.461 0.000 2.363 341 I HA 0.020 4.194 4.170 0.007 0.000 0.292 341 I C 0.102 176.445 176.117 0.377 0.000 1.075 341 I CA -0.695 60.902 61.300 0.494 0.000 1.333 341 I CB 0.238 38.529 38.000 0.486 0.000 1.415 341 I HN 0.121 nan 8.210 nan 0.000 0.502 342 W N 7.613 129.070 121.300 0.262 0.000 2.613 342 W HA 0.226 4.890 4.660 0.005 0.000 0.342 342 W C 1.212 177.834 176.519 0.171 0.000 1.416 342 W CA 1.509 58.986 57.345 0.220 0.000 1.335 342 W CB 0.309 29.965 29.460 0.326 0.000 1.396 342 W HN 0.788 nan 8.180 nan 0.000 0.572 343 G N 3.104 111.797 108.800 -0.178 0.000 2.229 343 G HA2 -0.020 3.944 3.960 0.007 0.000 0.189 343 G HA3 -0.020 3.944 3.960 0.007 0.000 0.189 343 G C -0.289 174.559 174.900 -0.087 0.000 1.000 343 G CA -0.318 44.717 45.100 -0.108 0.000 0.663 343 G HN 1.198 nan 8.290 nan 0.000 0.493 344 A N 0.372 123.157 122.820 -0.060 0.000 2.304 344 A HA 0.894 5.219 4.320 0.007 0.000 0.314 344 A C 0.665 178.169 177.584 -0.135 0.000 1.187 344 A CA 0.755 52.721 52.037 -0.119 0.000 0.810 344 A CB 1.186 20.147 19.000 -0.065 0.000 1.183 344 A HN 1.556 nan 8.150 nan 0.000 0.487 345 G N 0.172 108.864 108.800 -0.180 0.000 2.702 345 G HA2 0.442 4.406 3.960 0.007 0.000 0.254 345 G HA3 0.442 4.406 3.960 0.007 0.000 0.254 345 G C 1.104 175.927 174.900 -0.129 0.000 1.380 345 G CA 0.485 45.496 45.100 -0.149 0.000 1.042 345 G HN 1.006 nan 8.290 nan 0.000 0.557 346 T N -1.049 113.439 114.554 -0.111 0.000 2.788 346 T HA -0.079 4.275 4.350 0.007 0.000 0.268 346 T C 1.962 176.601 174.700 -0.101 0.000 1.044 346 T CA 1.270 63.319 62.100 -0.086 0.000 1.139 346 T CB -0.102 68.717 68.868 -0.083 0.000 0.867 346 T HN 0.259 nan 8.240 nan 0.000 0.454 347 K N 0.987 121.310 120.400 -0.128 0.000 2.097 347 K HA 0.019 4.343 4.320 0.007 0.000 0.205 347 K C 2.511 178.988 176.600 -0.205 0.000 1.050 347 K CA 1.385 57.591 56.287 -0.134 0.000 0.938 347 K CB -0.991 31.434 32.500 -0.124 0.000 0.718 347 K HN 0.429 nan 8.250 nan 0.000 0.442 348 T N 1.166 115.531 114.554 -0.315 0.000 2.896 348 T HA 0.004 4.359 4.350 0.007 0.000 0.263 348 T C 1.937 176.208 174.700 -0.714 0.000 1.050 348 T CA 1.101 62.823 62.100 -0.630 0.000 1.140 348 T CB -0.065 68.337 68.868 -0.777 0.000 0.877 348 T HN 0.285 nan 8.240 nan 0.000 0.457 349 A N 1.315 123.959 122.820 -0.293 0.000 1.902 349 A HA -0.157 4.167 4.320 0.007 0.000 0.217 349 A C 2.257 179.996 177.584 0.260 0.000 1.181 349 A CA 1.806 53.921 52.037 0.130 0.000 0.623 349 A CB -0.675 18.442 19.000 0.194 0.000 0.818 349 A HN 0.552 nan 8.150 nan 0.000 0.443 350 Q N -0.876 118.968 119.800 0.074 0.000 1.990 350 Q HA -0.207 4.137 4.340 0.007 0.000 0.200 350 Q C 2.175 178.253 176.000 0.131 0.000 0.980 350 Q CA 1.828 57.691 55.803 0.100 0.000 0.832 350 Q CB -0.262 28.479 28.738 0.005 0.000 0.897 350 Q HN 0.676 nan 8.270 nan 0.000 0.427 351 M N -0.400 119.198 119.600 -0.003 0.000 2.089 351 M HA -0.249 4.236 4.480 0.007 0.000 0.257 351 M C 1.480 177.848 176.300 0.112 0.000 1.071 351 M CA 1.984 57.279 55.300 -0.009 0.000 1.096 351 M CB -0.276 32.249 32.600 -0.124 0.000 1.330 351 M HN 0.378 nan 8.290 nan 0.000 0.403 352 W N -0.415 120.918 121.300 0.055 0.000 2.379 352 W HA -0.189 4.474 4.660 0.005 0.000 0.307 352 W C 2.339 178.911 176.519 0.088 0.000 1.200 352 W CA 1.075 58.429 57.345 0.015 0.000 1.297 352 W CB -1.782 27.698 29.460 0.034 0.000 1.140 352 W HN 0.378 nan 8.180 nan 0.000 0.507 353 Y N 1.413 122.001 120.300 0.480 0.000 2.165 353 Y HA -0.333 4.221 4.550 0.007 0.000 0.286 353 Y C 2.812 178.790 175.900 0.130 0.000 1.155 353 Y CA 2.804 61.118 58.100 0.357 0.000 1.164 353 Y CB -0.728 37.882 38.460 0.250 0.000 0.978 353 Y HN 0.051 nan 8.280 nan 0.000 0.513 354 Q N -0.180 119.776 119.800 0.259 0.000 2.084 354 Q HA -0.269 4.075 4.340 0.007 0.000 0.202 354 Q C 2.145 178.107 176.000 -0.062 0.000 0.978 354 Q CA 1.975 57.846 55.803 0.113 0.000 0.844 354 Q CB -0.173 28.615 28.738 0.083 0.000 0.898 354 Q HN 0.605 nan 8.270 nan 0.000 0.426 355 Q N -1.330 118.352 119.800 -0.198 0.000 2.439 355 Q HA -0.083 4.261 4.340 0.007 0.000 0.211 355 Q C 0.806 176.542 176.000 -0.439 0.000 0.978 355 Q CA 0.755 56.297 55.803 -0.436 0.000 0.897 355 Q CB 0.169 28.361 28.738 -0.910 0.000 0.956 355 Q HN 0.668 nan 8.270 nan 0.000 0.483 356 G N -0.271 108.351 108.800 -0.296 0.000 2.163 356 G HA2 -0.231 3.733 3.960 0.007 0.000 0.213 356 G HA3 -0.231 3.733 3.960 0.007 0.000 0.213 356 G C -0.090 174.821 174.900 0.018 0.000 0.991 356 G CA -0.625 44.374 45.100 -0.168 0.000 0.653 356 G HN 0.312 nan 8.290 nan 0.000 0.518 357 F N 0.631 120.570 119.950 -0.018 0.000 2.456 357 F HA 0.489 5.020 4.527 0.006 0.000 0.358 357 F C 1.693 177.621 175.800 0.213 0.000 1.095 357 F CA -0.798 57.235 58.000 0.055 0.000 1.216 357 F CB 0.787 39.768 39.000 -0.032 0.000 1.125 357 F HN -0.099 nan 8.300 nan 0.000 0.549 358 R N 0.788 121.510 120.500 0.370 0.000 2.517 358 R HA 0.108 4.452 4.340 0.007 0.000 0.265 358 R C -0.184 176.228 176.300 0.187 0.000 0.921 358 R CA 0.228 56.439 56.100 0.184 0.000 1.054 358 R CB 0.777 31.083 30.300 0.010 0.000 1.340 358 R HN 0.621 nan 8.270 nan 0.000 0.551 359 S N -0.975 114.877 115.700 0.252 0.000 2.632 359 S HA 0.418 4.892 4.470 0.007 0.000 0.289 359 S C 1.085 175.762 174.600 0.127 0.000 1.115 359 S CA -0.802 57.484 58.200 0.143 0.000 0.889 359 S CB 1.704 64.909 63.200 0.009 0.000 1.116 359 S HN -0.021 nan 8.310 nan 0.000 0.486 360 L N 0.550 121.782 121.223 0.015 0.000 2.127 360 L HA -0.120 4.224 4.340 0.007 0.000 0.211 360 L C 2.325 179.045 176.870 -0.250 0.000 1.089 360 L CA 1.448 56.195 54.840 -0.155 0.000 0.757 360 L CB -0.670 41.227 42.059 -0.269 0.000 0.899 360 L HN 0.693 nan 8.230 nan 0.000 0.434 361 E N 0.102 120.185 120.200 -0.195 0.000 2.047 361 E HA -0.190 4.165 4.350 0.007 0.000 0.191 361 E C 1.801 178.207 176.600 -0.323 0.000 0.987 361 E CA 1.184 57.452 56.400 -0.220 0.000 0.799 361 E CB -0.356 29.254 29.700 -0.149 0.000 0.752 361 E HN 0.367 nan 8.360 nan 0.000 0.449 362 D N 0.196 120.391 120.400 -0.341 0.000 2.133 362 D HA -0.157 4.488 4.640 0.007 0.000 0.195 362 D C 1.817 177.514 176.300 -1.004 0.000 0.997 362 D CA 0.872 54.533 54.000 -0.564 0.000 0.840 362 D CB -0.149 40.401 40.800 -0.416 0.000 0.947 362 D HN 0.121 nan 8.370 nan 0.000 0.452 363 I N 0.224 120.223 120.570 -0.951 0.000 2.163 363 I HA -0.142 4.032 4.170 0.007 0.000 0.240 363 I C 2.210 177.870 176.117 -0.761 0.000 1.081 363 I CA 0.757 61.364 61.300 -1.155 0.000 1.353 363 I CB -0.968 36.296 38.000 -1.226 0.000 1.054 363 I HN 0.001 nan 8.210 nan 0.000 0.407 364 R N 0.468 120.648 120.500 -0.535 0.000 2.369 364 R HA -0.046 4.298 4.340 0.007 0.000 0.200 364 R C 1.089 177.205 176.300 -0.307 0.000 1.046 364 R CA 0.835 56.718 56.100 -0.361 0.000 1.057 364 R CB 0.198 30.331 30.300 -0.279 0.000 0.888 364 R HN 0.281 nan 8.270 nan 0.000 0.474 365 S N -1.896 113.583 115.700 -0.369 0.000 2.612 365 S HA 0.122 4.597 4.470 0.007 0.000 0.278 365 S C 0.813 175.234 174.600 -0.297 0.000 1.082 365 S CA -0.408 57.623 58.200 -0.281 0.000 1.185 365 S CB 0.834 63.891 63.200 -0.238 0.000 1.077 365 S HN 0.292 nan 8.310 nan 0.000 0.585 366 Q N 0.391 119.914 119.800 -0.462 0.000 2.254 366 Q HA 0.447 4.791 4.340 0.007 0.000 0.259 366 Q C 0.212 175.997 176.000 -0.359 0.000 0.815 366 Q CA 0.028 55.596 55.803 -0.392 0.000 0.961 366 Q CB 1.084 29.565 28.738 -0.428 0.000 1.140 366 Q HN 0.348 nan 8.270 nan 0.000 0.502 367 A N 1.251 123.686 122.820 -0.642 0.000 2.331 367 A HA 0.421 4.745 4.320 0.007 0.000 0.283 367 A C -0.040 177.427 177.584 -0.195 0.000 1.142 367 A CA -0.149 51.645 52.037 -0.404 0.000 0.812 367 A CB 1.055 19.402 19.000 -1.089 0.000 1.074 367 A HN 0.067 nan 8.150 nan 0.000 0.497 368 S N 1.474 117.200 115.700 0.044 0.000 2.549 368 S HA 0.495 4.970 4.470 0.007 0.000 0.279 368 S C -0.320 174.369 174.600 0.148 0.000 1.321 368 S CA -0.142 58.107 58.200 0.082 0.000 1.054 368 S CB -0.410 62.867 63.200 0.129 0.000 0.899 368 S HN 0.499 nan 8.310 nan 0.000 0.497 369 L N 3.826 125.105 121.223 0.093 0.000 2.381 369 L HA 0.476 4.820 4.340 0.007 0.000 0.268 369 L C 0.617 177.558 176.870 0.117 0.000 0.997 369 L CA -1.041 53.885 54.840 0.142 0.000 0.818 369 L CB 2.287 44.382 42.059 0.060 0.000 1.310 369 L HN 0.709 nan 8.230 nan 0.000 0.416 370 T N -2.635 112.005 114.554 0.143 0.000 2.828 370 T HA 0.118 4.472 4.350 0.007 0.000 0.290 370 T C 1.128 175.890 174.700 0.103 0.000 1.019 370 T CA -0.307 61.859 62.100 0.109 0.000 1.031 370 T CB 1.217 70.151 68.868 0.109 0.000 1.001 370 T HN 0.626 nan 8.240 nan 0.000 0.531 371 T N 1.295 115.902 114.554 0.088 0.000 2.665 371 T HA -0.189 4.165 4.350 0.007 0.000 0.268 371 T C 2.132 176.895 174.700 0.106 0.000 1.035 371 T CA 2.026 64.172 62.100 0.077 0.000 1.151 371 T CB -0.427 68.482 68.868 0.068 0.000 0.862 371 T HN 0.701 nan 8.240 nan 0.000 0.438 372 Q N 0.764 120.658 119.800 0.158 0.000 2.061 372 Q HA -0.170 4.175 4.340 0.007 0.000 0.204 372 Q C 2.594 178.764 176.000 0.283 0.000 0.984 372 Q CA 1.434 57.387 55.803 0.249 0.000 0.846 372 Q CB -0.288 28.690 28.738 0.400 0.000 0.902 372 Q HN 0.616 nan 8.270 nan 0.000 0.421 373 Q N 0.180 120.131 119.800 0.251 0.000 2.135 373 Q HA -0.169 4.175 4.340 0.007 0.000 0.204 373 Q C 2.098 178.199 176.000 0.168 0.000 0.981 373 Q CA 1.328 57.283 55.803 0.254 0.000 0.856 373 Q CB -0.219 28.675 28.738 0.260 0.000 0.902 373 Q HN 0.405 nan 8.270 nan 0.000 0.425 374 A N 0.763 123.641 122.820 0.096 0.000 1.898 374 A HA -0.145 4.180 4.320 0.007 0.000 0.216 374 A C 1.989 179.543 177.584 -0.050 0.000 1.181 374 A CA 1.029 53.069 52.037 0.006 0.000 0.620 374 A CB -0.514 18.479 19.000 -0.011 0.000 0.819 374 A HN 0.316 nan 8.150 nan 0.000 0.442 375 I N -0.371 120.194 120.570 -0.008 0.000 2.493 375 I HA -0.159 4.016 4.170 0.007 0.000 0.254 375 I C 2.515 178.587 176.117 -0.075 0.000 1.160 375 I CA 0.973 62.236 61.300 -0.061 0.000 1.445 375 I CB -0.425 37.603 38.000 0.046 0.000 1.086 375 I HN 0.407 nan 8.210 nan 0.000 0.433 376 G N 0.844 109.693 108.800 0.082 0.000 2.408 376 G HA2 -0.162 3.802 3.960 0.007 0.000 0.215 376 G HA3 -0.162 3.802 3.960 0.007 0.000 0.215 376 G C 1.580 176.510 174.900 0.050 0.000 1.156 376 G CA 0.103 45.287 45.100 0.140 0.000 0.793 376 G HN 0.184 nan 8.290 nan 0.000 0.535 377 L N 1.787 123.041 121.223 0.053 0.000 1.976 377 L HA -0.025 4.319 4.340 0.007 0.000 0.209 377 L C 2.961 179.783 176.870 -0.079 0.000 1.071 377 L CA 2.675 57.530 54.840 0.025 0.000 0.746 377 L CB -0.639 41.387 42.059 -0.056 0.000 0.890 377 L HN 0.434 nan 8.230 nan 0.000 0.432 378 K N -2.246 118.013 120.400 -0.236 0.000 2.280 378 K HA -0.182 4.143 4.320 0.007 0.000 0.202 378 K C 0.982 177.339 176.600 -0.405 0.000 1.047 378 K CA 1.735 57.816 56.287 -0.344 0.000 0.942 378 K CB -0.520 31.692 32.500 -0.481 0.000 0.739 378 K HN 0.454 nan 8.250 nan 0.000 0.457 379 H N -0.904 117.951 119.070 -0.357 0.000 2.505 379 H HA 0.060 4.620 4.556 0.007 0.000 0.286 379 H C 0.673 175.706 175.328 -0.492 0.000 1.072 379 H CA -0.501 55.190 56.048 -0.594 0.000 1.141 379 H CB -0.178 28.834 29.762 -1.250 0.000 1.550 379 H HN 0.269 nan 8.280 nan 0.000 0.547 380 Y N 1.901 122.081 120.300 -0.201 0.000 2.069 380 Y HA -0.346 4.208 4.550 0.007 0.000 0.278 380 Y C 2.376 178.301 175.900 0.042 0.000 1.175 380 Y CA 2.140 60.216 58.100 -0.039 0.000 1.134 380 Y CB -0.042 38.420 38.460 0.003 0.000 0.965 380 Y HN 0.062 nan 8.280 nan 0.000 0.498 381 S N -0.008 115.778 115.700 0.144 0.000 2.355 381 S HA -0.182 4.292 4.470 0.007 0.000 0.222 381 S C 1.600 176.247 174.600 0.077 0.000 1.031 381 S CA 1.232 59.490 58.200 0.097 0.000 0.993 381 S CB -0.415 62.869 63.200 0.140 0.000 0.859 381 S HN 0.546 nan 8.310 nan 0.000 0.453 382 D N 0.968 121.434 120.400 0.111 0.000 2.092 382 D HA -0.090 4.554 4.640 0.007 0.000 0.193 382 D C 1.642 178.120 176.300 0.296 0.000 0.994 382 D CA 1.071 55.183 54.000 0.188 0.000 0.828 382 D CB -0.356 40.589 40.800 0.241 0.000 0.963 382 D HN 0.292 nan 8.370 nan 0.000 0.450 383 F N 0.733 120.691 119.950 0.014 0.000 2.216 383 F HA -0.090 4.440 4.527 0.005 0.000 0.300 383 F C 2.272 178.046 175.800 -0.043 0.000 1.085 383 F CA 0.081 58.077 58.000 -0.008 0.000 1.326 383 F CB -0.870 38.144 39.000 0.023 0.000 1.027 383 F HN 0.005 nan 8.300 nan 0.000 0.497 384 L N 0.267 121.538 121.223 0.079 0.000 2.353 384 L HA -0.100 4.244 4.340 0.007 0.000 0.220 384 L C 0.712 177.598 176.870 0.025 0.000 1.133 384 L CA 1.429 56.249 54.840 -0.034 0.000 0.798 384 L CB -0.875 41.089 42.059 -0.158 0.000 0.922 384 L HN 0.101 nan 8.230 nan 0.000 0.445 385 E N 0.558 120.795 120.200 0.062 0.000 2.191 385 E HA 0.239 4.593 4.350 0.007 0.000 0.278 385 E C 0.084 176.714 176.600 0.051 0.000 0.972 385 E CA -0.756 55.678 56.400 0.056 0.000 0.804 385 E CB 1.490 31.228 29.700 0.063 0.000 1.110 385 E HN 0.096 nan 8.360 nan 0.000 0.394 386 R N 1.559 122.083 120.500 0.040 0.000 2.828 386 R HA 0.393 4.737 4.340 0.007 0.000 0.270 386 R C 0.674 176.997 176.300 0.038 0.000 1.244 386 R CA -0.088 56.033 56.100 0.035 0.000 1.143 386 R CB 0.067 30.389 30.300 0.036 0.000 1.128 386 R HN 0.649 nan 8.270 nan 0.000 0.587 387 M N -1.049 118.575 119.600 0.040 0.000 2.484 387 M HA 0.494 4.979 4.480 0.007 0.000 0.289 387 M C -2.782 173.552 176.300 0.055 0.000 1.206 387 M CA -2.330 52.996 55.300 0.043 0.000 0.892 387 M CB 2.695 35.316 32.600 0.035 0.000 1.712 387 M HN 0.020 nan 8.290 nan 0.000 0.462 388 P HA 0.067 nan 4.420 nan 0.000 0.264 388 P C -0.026 177.326 177.300 0.087 0.000 1.183 388 P CA 0.084 63.219 63.100 0.058 0.000 0.763 388 P CB 0.430 32.158 31.700 0.047 0.000 0.807 389 R N 2.549 123.104 120.500 0.092 0.000 2.211 389 R HA -0.230 4.114 4.340 0.007 0.000 0.240 389 R C 0.968 177.382 176.300 0.190 0.000 1.144 389 R CA 1.728 57.915 56.100 0.146 0.000 0.992 389 R CB 0.067 30.403 30.300 0.059 0.000 0.869 389 R HN 0.501 nan 8.270 nan 0.000 0.462 390 E N -0.167 120.101 120.200 0.114 0.000 2.076 390 E HA -0.132 4.222 4.350 0.007 0.000 0.190 390 E C 1.647 178.296 176.600 0.082 0.000 0.979 390 E CA 0.917 57.376 56.400 0.097 0.000 0.807 390 E CB -0.118 29.618 29.700 0.060 0.000 0.761 390 E HN 0.368 nan 8.360 nan 0.000 0.454 391 E N 0.471 120.712 120.200 0.068 0.000 2.150 391 E HA -0.175 4.179 4.350 0.007 0.000 0.193 391 E C 1.933 178.556 176.600 0.038 0.000 0.985 391 E CA 0.863 57.291 56.400 0.048 0.000 0.814 391 E CB -0.055 29.670 29.700 0.042 0.000 0.752 391 E HN 0.256 nan 8.360 nan 0.000 0.466 392 A N 0.384 123.233 122.820 0.048 0.000 1.865 392 A HA -0.202 4.123 4.320 0.007 0.000 0.217 392 A C 2.389 179.882 177.584 -0.152 0.000 1.191 392 A CA 2.137 54.148 52.037 -0.042 0.000 0.623 392 A CB -1.084 17.936 19.000 0.033 0.000 0.826 392 A HN 0.299 nan 8.150 nan 0.000 0.444 393 T N 0.248 114.779 114.554 -0.038 0.000 2.665 393 T HA -0.184 4.171 4.350 0.007 0.000 0.268 393 T C 1.718 176.392 174.700 -0.044 0.000 1.035 393 T CA 1.827 63.906 62.100 -0.035 0.000 1.151 393 T CB -0.389 68.553 68.868 0.124 0.000 0.862 393 T HN 0.690 nan 8.240 nan 0.000 0.438 394 E N 0.482 120.675 120.200 -0.011 0.000 2.118 394 E HA -0.084 4.271 4.350 0.007 0.000 0.195 394 E C 2.172 178.749 176.600 -0.039 0.000 0.992 394 E CA 0.931 57.318 56.400 -0.021 0.000 0.804 394 E CB -0.296 29.406 29.700 0.003 0.000 0.741 394 E HN 0.507 nan 8.360 nan 0.000 0.458 395 I N 1.103 121.675 120.570 0.003 0.000 2.202 395 I HA -0.211 3.964 4.170 0.007 0.000 0.242 395 I C 2.745 178.862 176.117 -0.000 0.000 1.091 395 I CA 0.865 62.220 61.300 0.092 0.000 1.368 395 I CB -0.267 37.812 38.000 0.132 0.000 1.058 395 I HN 0.094 nan 8.210 nan 0.000 0.410 396 E N 1.089 121.241 120.200 -0.080 0.000 2.085 396 E HA -0.248 4.106 4.350 0.007 0.000 0.194 396 E C 2.084 178.637 176.600 -0.079 0.000 0.994 396 E CA 1.537 57.878 56.400 -0.098 0.000 0.801 396 E CB -0.073 29.512 29.700 -0.192 0.000 0.743 396 E HN 0.445 nan 8.360 nan 0.000 0.453 397 Q N -0.155 119.593 119.800 -0.086 0.000 2.124 397 Q HA -0.084 4.260 4.340 0.007 0.000 0.202 397 Q C 2.258 178.172 176.000 -0.143 0.000 0.977 397 Q CA 1.745 57.495 55.803 -0.087 0.000 0.850 397 Q CB -0.593 28.103 28.738 -0.070 0.000 0.901 397 Q HN 0.316 nan 8.270 nan 0.000 0.429 398 T N 0.938 115.359 114.554 -0.221 0.000 2.746 398 T HA -0.091 4.264 4.350 0.007 0.000 0.267 398 T C 2.077 176.570 174.700 -0.344 0.000 1.039 398 T CA 1.254 63.116 62.100 -0.398 0.000 1.142 398 T CB -0.155 68.218 68.868 -0.824 0.000 0.866 398 T HN 0.037 nan 8.240 nan 0.000 0.444 399 V N 1.301 121.086 119.914 -0.214 0.000 2.379 399 V HA -0.149 3.975 4.120 0.007 0.000 0.245 399 V C 2.618 178.675 176.094 -0.062 0.000 1.044 399 V CA 1.680 63.924 62.300 -0.093 0.000 1.036 399 V CB -0.596 31.233 31.823 0.010 0.000 0.664 399 V HN 0.492 nan 8.190 nan 0.000 0.453 400 Q N 0.176 119.941 119.800 -0.059 0.000 2.084 400 Q HA -0.238 4.107 4.340 0.007 0.000 0.202 400 Q C 2.276 178.241 176.000 -0.058 0.000 0.978 400 Q CA 1.765 57.547 55.803 -0.034 0.000 0.844 400 Q CB -0.043 28.680 28.738 -0.026 0.000 0.898 400 Q HN 0.591 nan 8.270 nan 0.000 0.426 401 K N 0.014 120.356 120.400 -0.097 0.000 2.026 401 K HA -0.100 4.224 4.320 0.007 0.000 0.208 401 K C 2.115 178.622 176.600 -0.156 0.000 1.048 401 K CA 1.156 57.372 56.287 -0.118 0.000 0.929 401 K CB -0.208 32.213 32.500 -0.132 0.000 0.713 401 K HN 0.255 nan 8.250 nan 0.000 0.439 402 A N 1.331 124.052 122.820 -0.166 0.000 2.019 402 A HA -0.080 4.244 4.320 0.007 0.000 0.219 402 A C 2.258 179.729 177.584 -0.189 0.000 1.164 402 A CA 1.776 53.691 52.037 -0.203 0.000 0.644 402 A CB -0.456 18.463 19.000 -0.135 0.000 0.805 402 A HN 0.351 nan 8.150 nan 0.000 0.449 403 A N -1.199 121.602 122.820 -0.031 0.000 1.903 403 A HA -0.032 4.293 4.320 0.007 0.000 0.213 403 A C 2.047 179.683 177.584 0.087 0.000 1.185 403 A CA 1.371 53.494 52.037 0.144 0.000 0.628 403 A CB -0.405 18.669 19.000 0.123 0.000 0.830 403 A HN 0.503 nan 8.150 nan 0.000 0.446 404 Q N -0.466 119.325 119.800 -0.014 0.000 2.291 404 Q HA -0.013 4.331 4.340 0.007 0.000 0.206 404 Q C 2.042 177.992 176.000 -0.083 0.000 0.976 404 Q CA 1.105 56.896 55.803 -0.021 0.000 0.875 404 Q CB -0.332 28.384 28.738 -0.037 0.000 0.927 404 Q HN 0.678 nan 8.270 nan 0.000 0.450 405 A N -0.664 122.015 122.820 -0.235 0.000 2.070 405 A HA -0.136 4.188 4.320 0.007 0.000 0.220 405 A C 1.428 178.813 177.584 -0.332 0.000 1.159 405 A CA 0.982 52.812 52.037 -0.345 0.000 0.656 405 A CB -0.485 18.193 19.000 -0.536 0.000 0.800 405 A HN 0.438 nan 8.150 nan 0.000 0.453 406 F N -1.202 118.741 119.950 -0.010 0.000 2.446 406 F HA 0.181 4.712 4.527 0.007 0.000 0.292 406 F C 0.965 176.770 175.800 0.008 0.000 1.096 406 F CA 0.472 58.469 58.000 -0.004 0.000 1.438 406 F CB 0.424 39.422 39.000 -0.003 0.000 1.107 406 F HN 0.206 nan 8.300 nan 0.000 0.546 407 N N -0.419 118.393 118.700 0.186 0.000 2.655 407 N HA -0.008 4.737 4.740 0.007 0.000 0.277 407 N C 0.301 175.870 175.510 0.098 0.000 1.177 407 N CA 0.294 53.429 53.050 0.141 0.000 0.882 407 N CB 1.311 39.907 38.487 0.182 0.000 1.481 407 N HN -0.007 nan 8.380 nan 0.000 0.547 408 S N 0.856 116.587 115.700 0.052 0.000 2.500 408 S HA -0.052 4.422 4.470 0.007 0.000 0.239 408 S C 1.701 176.301 174.600 -0.000 0.000 0.989 408 S CA 1.186 59.395 58.200 0.015 0.000 0.951 408 S CB -0.156 63.043 63.200 -0.000 0.000 0.759 408 S HN 0.557 nan 8.310 nan 0.000 0.523 409 G N 1.123 109.937 108.800 0.023 0.000 2.511 409 G HA2 0.219 4.183 3.960 0.007 0.000 0.217 409 G HA3 0.219 4.183 3.960 0.007 0.000 0.217 409 G C 0.484 175.244 174.900 -0.233 0.000 1.133 409 G CA -0.333 44.697 45.100 -0.117 0.000 0.792 409 G HN 0.502 nan 8.290 nan 0.000 0.539 410 L N 1.177 122.386 121.223 -0.024 0.000 2.578 410 L HA 0.105 4.449 4.340 0.007 0.000 0.279 410 L C 0.070 176.906 176.870 -0.058 0.000 1.227 410 L CA -0.031 54.808 54.840 -0.003 0.000 0.900 410 L CB 0.644 42.764 42.059 0.102 0.000 1.144 410 L HN 0.034 nan 8.230 nan 0.000 0.496 411 L N 3.600 124.768 121.223 -0.092 0.000 2.275 411 L HA 0.366 4.710 4.340 0.007 0.000 0.288 411 L C -0.634 176.240 176.870 0.006 0.000 1.046 411 L CA -0.394 54.403 54.840 -0.072 0.000 0.805 411 L CB 1.420 43.372 42.059 -0.178 0.000 1.193 411 L HN 0.657 nan 8.230 nan 0.000 0.426 412 C N 3.634 122.970 119.300 0.061 0.000 2.408 412 C HA 0.766 5.230 4.460 0.007 0.000 0.321 412 C C -0.014 175.057 174.990 0.135 0.000 1.245 412 C CA -0.744 58.331 59.018 0.096 0.000 1.523 412 C CB 1.542 29.317 27.740 0.059 0.000 2.178 412 C HN 0.521 nan 8.230 nan 0.000 0.488 413 V N 2.501 122.520 119.914 0.175 0.000 2.733 413 V HA 0.727 4.851 4.120 0.007 0.000 0.306 413 V C 0.092 176.260 176.094 0.124 0.000 1.084 413 V CA -0.437 61.970 62.300 0.179 0.000 0.905 413 V CB 1.798 33.779 31.823 0.263 0.000 1.010 413 V HN 1.050 nan 8.190 nan 0.000 0.424 414 A N 3.046 125.920 122.820 0.091 0.000 2.320 414 A HA 0.662 4.986 4.320 0.007 0.000 0.287 414 A C 0.219 177.898 177.584 0.158 0.000 1.181 414 A CA -0.147 51.905 52.037 0.025 0.000 0.831 414 A CB 0.335 19.177 19.000 -0.263 0.000 1.102 414 A HN 0.946 nan 8.150 nan 0.000 0.513 415 C N 1.163 120.542 119.300 0.132 0.000 3.015 415 C HA 0.922 5.386 4.460 0.007 0.000 0.161 415 C C 1.739 176.826 174.990 0.162 0.000 2.859 415 C CA 0.469 59.584 59.018 0.162 0.000 1.951 415 C CB -0.528 27.314 27.740 0.169 0.000 3.072 415 C HN 1.794 nan 8.230 nan 0.000 0.388 416 G N 1.027 109.904 108.800 0.129 0.000 2.591 416 G HA2 -0.293 3.671 3.960 0.007 0.000 0.278 416 G HA3 -0.293 3.671 3.960 0.007 0.000 0.278 416 G C 1.019 175.969 174.900 0.083 0.000 1.293 416 G CA 1.235 46.390 45.100 0.092 0.000 0.930 416 G HN 1.567 nan 8.290 nan 0.000 0.562 417 S N -1.419 114.321 115.700 0.067 0.000 2.402 417 S HA -0.248 4.226 4.470 0.007 0.000 0.233 417 S C 2.013 176.656 174.600 0.072 0.000 1.030 417 S CA 2.355 60.584 58.200 0.049 0.000 1.003 417 S CB -0.530 62.695 63.200 0.041 0.000 0.813 417 S HN 1.263 nan 8.310 nan 0.000 0.477 418 Y N 2.650 122.955 120.300 0.008 0.000 2.114 418 Y HA -0.173 4.381 4.550 0.007 0.000 0.282 418 Y C 2.785 178.693 175.900 0.013 0.000 1.165 418 Y CA 2.105 60.213 58.100 0.013 0.000 1.148 418 Y CB -0.403 38.070 38.460 0.021 0.000 0.972 418 Y HN 0.213 nan 8.280 nan 0.000 0.504 419 R N 0.328 120.921 120.500 0.156 0.000 2.148 419 R HA -0.049 4.296 4.340 0.007 0.000 0.227 419 R C 1.905 178.183 176.300 -0.037 0.000 1.103 419 R CA 1.070 57.209 56.100 0.065 0.000 0.983 419 R CB -0.108 30.264 30.300 0.121 0.000 0.874 419 R HN 0.284 nan 8.270 nan 0.000 0.451 420 R N -0.630 119.846 120.500 -0.039 0.000 2.328 420 R HA 0.075 4.419 4.340 0.007 0.000 0.200 420 R C 0.820 177.069 176.300 -0.086 0.000 0.983 420 R CA 0.697 56.757 56.100 -0.067 0.000 1.062 420 R CB 0.371 30.636 30.300 -0.058 0.000 0.956 420 R HN 0.520 nan 8.270 nan 0.000 0.479 421 G N 1.365 110.085 108.800 -0.134 0.000 2.179 421 G HA2 -0.265 3.699 3.960 0.007 0.000 0.260 421 G HA3 -0.265 3.699 3.960 0.007 0.000 0.260 421 G C 0.080 174.908 174.900 -0.121 0.000 0.977 421 G CA -0.160 44.847 45.100 -0.155 0.000 0.641 421 G HN 0.120 nan 8.290 nan 0.000 0.533 422 K N 0.318 120.669 120.400 -0.081 0.000 2.542 422 K HA 0.377 4.702 4.320 0.007 0.000 0.276 422 K C 1.686 178.263 176.600 -0.038 0.000 0.963 422 K CA 0.591 56.855 56.287 -0.037 0.000 0.975 422 K CB 0.290 32.788 32.500 -0.003 0.000 0.901 422 K HN 0.566 nan 8.250 nan 0.000 0.506 423 A N 1.662 124.475 122.820 -0.012 0.000 1.970 423 A HA -0.051 4.273 4.320 0.007 0.000 0.216 423 A C 0.907 178.505 177.584 0.024 0.000 1.170 423 A CA 1.664 53.700 52.037 -0.002 0.000 0.645 423 A CB -0.187 18.815 19.000 0.005 0.000 0.816 423 A HN 0.783 nan 8.150 nan 0.000 0.447 424 T N -4.407 110.167 114.554 0.033 0.000 2.906 424 T HA 0.594 4.949 4.350 0.007 0.000 0.295 424 T C -0.820 173.916 174.700 0.061 0.000 1.075 424 T CA -0.851 61.279 62.100 0.050 0.000 1.005 424 T CB 1.570 70.462 68.868 0.040 0.000 1.136 424 T HN 0.237 nan 8.240 nan 0.000 0.498 425 C N 0.798 120.140 119.300 0.070 0.000 2.626 425 C HA 0.799 5.263 4.460 0.007 0.000 0.310 425 C C 1.754 176.766 174.990 0.037 0.000 1.191 425 C CA -0.497 58.562 59.018 0.069 0.000 1.517 425 C CB 1.259 29.066 27.740 0.112 0.000 2.102 425 C HN 1.210 nan 8.230 nan 0.000 0.479 426 G N 0.759 109.572 108.800 0.022 0.000 2.712 426 G HA2 0.284 4.249 3.960 0.007 0.000 0.212 426 G HA3 0.284 4.249 3.960 0.007 0.000 0.212 426 G C 0.108 174.982 174.900 -0.042 0.000 1.142 426 G CA 0.831 45.930 45.100 -0.001 0.000 0.789 426 G HN 0.921 nan 8.290 nan 0.000 0.535 427 D N -1.892 118.490 120.400 -0.030 0.000 2.769 427 D HA 0.261 4.905 4.640 0.007 0.000 0.309 427 D C -1.649 174.632 176.300 -0.032 0.000 1.315 427 D CA -0.487 53.473 54.000 -0.068 0.000 0.780 427 D CB 1.240 41.991 40.800 -0.082 0.000 1.312 427 D HN -0.078 nan 8.370 nan 0.000 0.437 428 V N 0.463 120.346 119.914 -0.052 0.000 2.577 428 V HA 0.401 4.525 4.120 0.007 0.000 0.303 428 V C -1.289 174.785 176.094 -0.033 0.000 1.042 428 V CA -0.729 61.540 62.300 -0.051 0.000 0.872 428 V CB 1.748 33.522 31.823 -0.081 0.000 0.998 428 V HN 0.492 nan 8.190 nan 0.000 0.423 429 D N 3.847 124.236 120.400 -0.018 0.000 2.440 429 D HA 0.391 5.036 4.640 0.007 0.000 0.239 429 D C -0.582 175.706 176.300 -0.020 0.000 1.084 429 D CA -0.186 53.803 54.000 -0.019 0.000 0.843 429 D CB 2.503 43.303 40.800 0.001 0.000 1.097 429 D HN 0.244 nan 8.370 nan 0.000 0.531 430 V N 3.240 123.147 119.914 -0.011 0.000 2.364 430 V HA 0.169 4.293 4.120 0.007 0.000 0.272 430 V C 0.116 176.225 176.094 0.024 0.000 1.036 430 V CA -0.765 61.545 62.300 0.016 0.000 0.880 430 V CB 1.298 33.140 31.823 0.031 0.000 0.991 430 V HN 0.342 nan 8.190 nan 0.000 0.460 431 L N 7.674 128.936 121.223 0.064 0.000 2.276 431 L HA 0.623 4.967 4.340 0.007 0.000 0.286 431 L C -0.421 176.565 176.870 0.194 0.000 1.061 431 L CA 0.415 55.322 54.840 0.113 0.000 0.807 431 L CB 0.770 42.942 42.059 0.189 0.000 1.177 431 L HN 0.511 nan 8.230 nan 0.000 0.429 432 I N 4.478 125.151 120.570 0.173 0.000 2.545 432 I HA 0.586 4.760 4.170 0.007 0.000 0.292 432 I C -0.072 176.118 176.117 0.122 0.000 1.040 432 I CA -0.360 61.028 61.300 0.146 0.000 1.068 432 I CB 2.153 40.242 38.000 0.148 0.000 1.251 432 I HN 0.645 nan 8.210 nan 0.000 0.424 433 T N 2.937 117.506 114.554 0.024 0.000 2.711 433 T HA 0.385 4.739 4.350 0.007 0.000 0.302 433 T C -1.991 172.729 174.700 0.033 0.000 1.373 433 T CA -0.463 61.635 62.100 -0.004 0.000 1.000 433 T CB 1.670 70.425 68.868 -0.188 0.000 1.483 433 T HN 0.645 nan 8.240 nan 0.000 0.499 434 H N 1.003 120.069 119.070 -0.008 0.000 2.877 434 H HA 0.374 4.934 4.556 0.007 0.000 0.347 434 H C -2.381 172.763 175.328 -0.306 0.000 1.042 434 H CA -1.725 54.276 56.048 -0.078 0.000 1.276 434 H CB 2.490 32.264 29.762 0.020 0.000 1.681 434 H HN 0.312 nan 8.280 nan 0.000 0.521 435 P HA -0.220 nan 4.420 nan 0.000 0.218 435 P C 0.787 177.629 177.300 -0.763 0.000 1.152 435 P CA 2.042 64.396 63.100 -1.244 0.000 0.857 435 P CB 0.277 31.549 31.700 -0.713 0.000 0.787 436 D N -2.578 117.782 120.400 -0.067 0.000 2.355 436 D HA 0.066 4.710 4.640 0.007 0.000 0.218 436 D C 1.441 177.760 176.300 0.032 0.000 1.004 436 D CA 0.905 54.899 54.000 -0.010 0.000 0.880 436 D CB -0.951 39.883 40.800 0.057 0.000 0.911 436 D HN 0.250 nan 8.370 nan 0.000 0.528 437 G N 0.050 108.906 108.800 0.093 0.000 2.175 437 G HA2 -0.330 3.634 3.960 0.007 0.000 0.244 437 G HA3 -0.330 3.634 3.960 0.007 0.000 0.244 437 G C 1.225 176.271 174.900 0.244 0.000 0.982 437 G CA 0.296 45.514 45.100 0.196 0.000 0.641 437 G HN 0.441 nan 8.290 nan 0.000 0.527 438 R N -0.782 119.818 120.500 0.167 0.000 2.663 438 R HA 0.165 4.510 4.340 0.007 0.000 0.199 438 R C 2.176 178.384 176.300 -0.153 0.000 0.870 438 R CA 0.574 56.703 56.100 0.048 0.000 1.040 438 R CB -0.296 29.986 30.300 -0.030 0.000 1.524 438 R HN 0.218 nan 8.270 nan 0.000 0.643 439 S N 1.809 117.361 115.700 -0.247 0.000 2.571 439 S HA -0.129 4.345 4.470 0.007 0.000 0.245 439 S C 1.488 175.962 174.600 -0.210 0.000 0.976 439 S CA 1.096 59.049 58.200 -0.411 0.000 0.954 439 S CB -0.491 62.080 63.200 -1.048 0.000 0.756 439 S HN 0.462 nan 8.310 nan 0.000 0.535 440 H N 0.984 120.026 119.070 -0.047 0.000 2.502 440 H HA 0.177 4.737 4.556 0.007 0.000 0.283 440 H C 0.561 175.906 175.328 0.028 0.000 1.015 440 H CA 0.105 56.182 56.048 0.048 0.000 1.298 440 H CB -0.298 29.521 29.762 0.096 0.000 1.411 440 H HN 0.262 nan 8.280 nan 0.000 0.556 441 R N 0.834 120.947 120.500 -0.645 0.000 2.590 441 R HA 0.200 4.544 4.340 0.007 0.000 0.274 441 R C 0.722 176.917 176.300 -0.174 0.000 1.061 441 R CA 0.736 56.601 56.100 -0.391 0.000 1.081 441 R CB 0.275 30.332 30.300 -0.405 0.000 0.984 441 R HN 0.564 nan 8.270 nan 0.000 0.448 442 G N 2.475 111.218 108.800 -0.096 0.000 2.298 442 G HA2 -0.244 3.720 3.960 0.007 0.000 0.287 442 G HA3 -0.244 3.720 3.960 0.007 0.000 0.287 442 G C 0.254 175.083 174.900 -0.119 0.000 1.075 442 G CA 0.100 45.148 45.100 -0.086 0.000 0.960 442 G HN 0.687 nan 8.290 nan 0.000 0.502 443 I N -2.193 118.339 120.570 -0.063 0.000 4.547 443 I HA 0.171 4.345 4.170 0.007 0.000 0.303 443 I C 2.122 178.202 176.117 -0.062 0.000 1.188 443 I CA -0.054 61.175 61.300 -0.119 0.000 1.320 443 I CB -0.291 37.718 38.000 0.015 0.000 1.495 443 I HN 0.203 nan 8.210 nan 0.000 0.462 444 F N 1.924 121.833 119.950 -0.068 0.000 2.027 444 F HA -0.371 4.160 4.527 0.007 0.000 0.297 444 F C 2.788 178.544 175.800 -0.072 0.000 1.129 444 F CA 2.409 60.388 58.000 -0.034 0.000 1.195 444 F CB -0.446 38.562 39.000 0.013 0.000 0.960 444 F HN 0.021 nan 8.300 nan 0.000 0.485 445 S N 0.373 116.100 115.700 0.046 0.000 2.353 445 S HA -0.273 4.202 4.470 0.007 0.000 0.222 445 S C 2.216 176.701 174.600 -0.191 0.000 1.035 445 S CA 1.799 59.955 58.200 -0.073 0.000 1.025 445 S CB -0.579 62.642 63.200 0.035 0.000 0.902 445 S HN 0.610 nan 8.310 nan 0.000 0.440 446 R N 0.337 120.683 120.500 -0.256 0.000 2.189 446 R HA 0.098 4.442 4.340 0.007 0.000 0.218 446 R C 2.284 178.417 176.300 -0.278 0.000 1.074 446 R CA 1.055 56.953 56.100 -0.336 0.000 0.991 446 R CB -0.659 29.289 30.300 -0.587 0.000 0.883 446 R HN 0.450 nan 8.270 nan 0.000 0.457 447 L N 1.561 122.626 121.223 -0.263 0.000 2.005 447 L HA -0.038 4.306 4.340 0.007 0.000 0.207 447 L C 2.092 178.904 176.870 -0.096 0.000 1.072 447 L CA 1.540 56.386 54.840 0.010 0.000 0.744 447 L CB -0.438 41.602 42.059 -0.032 0.000 0.895 447 L HN 0.187 nan 8.230 nan 0.000 0.433 448 L N -0.386 120.650 121.223 -0.312 0.000 2.079 448 L HA -0.246 4.098 4.340 0.007 0.000 0.210 448 L C 2.307 179.060 176.870 -0.195 0.000 1.081 448 L CA 1.500 56.109 54.840 -0.385 0.000 0.752 448 L CB -0.895 40.825 42.059 -0.566 0.000 0.896 448 L HN 0.369 nan 8.230 nan 0.000 0.433 449 D N -0.841 119.486 120.400 -0.122 0.000 2.117 449 D HA -0.168 4.476 4.640 0.007 0.000 0.198 449 D C 2.257 178.562 176.300 0.008 0.000 0.982 449 D CA 1.439 55.411 54.000 -0.046 0.000 0.828 449 D CB 0.010 40.793 40.800 -0.028 0.000 0.967 449 D HN 0.118 nan 8.370 nan 0.000 0.464 450 S N -0.466 115.275 115.700 0.069 0.000 2.595 450 S HA 0.004 4.478 4.470 0.007 0.000 0.235 450 S C 1.684 176.300 174.600 0.028 0.000 0.974 450 S CA 0.268 58.523 58.200 0.093 0.000 0.942 450 S CB -0.070 63.262 63.200 0.220 0.000 0.766 450 S HN 0.178 nan 8.310 nan 0.000 0.536 451 L N -0.626 120.606 121.223 0.014 0.000 2.642 451 L HA 0.321 4.666 4.340 0.007 0.000 0.233 451 L C 2.563 179.478 176.870 0.075 0.000 1.077 451 L CA -0.030 54.843 54.840 0.055 0.000 0.879 451 L CB -0.067 42.032 42.059 0.066 0.000 1.151 451 L HN 0.122 nan 8.230 nan 0.000 0.495 452 R N 0.263 120.773 120.500 0.017 0.000 2.057 452 R HA -0.080 4.264 4.340 0.007 0.000 0.224 452 R C 2.481 178.800 176.300 0.033 0.000 1.136 452 R CA 1.436 57.548 56.100 0.020 0.000 0.968 452 R CB -0.547 29.751 30.300 -0.004 0.000 0.863 452 R HN 0.329 nan 8.270 nan 0.000 0.433 453 Q N 1.488 121.302 119.800 0.024 0.000 2.368 453 Q HA -0.186 4.158 4.340 0.007 0.000 0.210 453 Q C 1.538 177.553 176.000 0.025 0.000 0.982 453 Q CA 1.932 57.748 55.803 0.022 0.000 0.884 453 Q CB -0.621 28.127 28.738 0.017 0.000 0.933 453 Q HN 0.582 nan 8.270 nan 0.000 0.460 454 E N -1.498 118.723 120.200 0.036 0.000 2.478 454 E HA 0.253 4.608 4.350 0.007 0.000 0.194 454 E C 1.299 177.942 176.600 0.072 0.000 1.045 454 E CA 0.525 56.947 56.400 0.037 0.000 0.868 454 E CB -0.172 29.541 29.700 0.021 0.000 0.885 454 E HN 0.680 nan 8.360 nan 0.000 0.505 455 G N 0.729 109.577 108.800 0.081 0.000 2.162 455 G HA2 -0.347 3.618 3.960 0.007 0.000 0.260 455 G HA3 -0.347 3.618 3.960 0.007 0.000 0.260 455 G C 0.423 175.404 174.900 0.135 0.000 0.976 455 G CA 0.441 45.592 45.100 0.085 0.000 0.655 455 G HN 0.436 nan 8.290 nan 0.000 0.533 456 F N 0.802 120.742 119.950 -0.017 0.000 2.098 456 F HA 0.338 4.869 4.527 0.007 0.000 0.294 456 F C 1.543 177.342 175.800 -0.003 0.000 1.107 456 F CA 0.859 58.847 58.000 -0.021 0.000 1.234 456 F CB -0.134 38.843 39.000 -0.039 0.000 1.002 456 F HN 0.123 nan 8.300 nan 0.000 0.472 457 L N 1.611 122.791 121.223 -0.072 0.000 2.315 457 L HA 0.160 4.504 4.340 0.007 0.000 0.283 457 L C 1.492 178.339 176.870 -0.038 0.000 1.089 457 L CA 0.262 55.018 54.840 -0.140 0.000 0.833 457 L CB 0.882 42.910 42.059 -0.051 0.000 1.170 457 L HN 0.241 nan 8.230 nan 0.000 0.442 458 T N -1.720 112.814 114.554 -0.033 0.000 3.010 458 T HA 0.109 4.464 4.350 0.007 0.000 0.252 458 T C 0.292 175.030 174.700 0.063 0.000 1.047 458 T CA 0.207 62.334 62.100 0.046 0.000 1.140 458 T CB 0.161 69.103 68.868 0.123 0.000 0.885 458 T HN 0.549 nan 8.240 nan 0.000 0.464 459 D N 0.514 120.947 120.400 0.056 0.000 2.661 459 D HA 0.594 5.238 4.640 0.007 0.000 0.228 459 D C -1.854 174.476 176.300 0.050 0.000 1.183 459 D CA -0.661 53.377 54.000 0.065 0.000 0.844 459 D CB 1.613 42.470 40.800 0.096 0.000 1.555 459 D HN 0.010 nan 8.370 nan 0.000 0.453 460 D N 0.806 121.232 120.400 0.043 0.000 2.308 460 D HA 0.346 4.990 4.640 0.007 0.000 0.242 460 D C 0.436 176.695 176.300 -0.068 0.000 1.059 460 D CA -0.440 53.563 54.000 0.005 0.000 0.830 460 D CB 2.051 42.913 40.800 0.103 0.000 1.161 460 D HN 0.250 nan 8.370 nan 0.000 0.494 461 L N 0.977 122.080 121.223 -0.200 0.000 2.286 461 L HA 0.211 4.555 4.340 0.007 0.000 0.203 461 L C 0.241 177.085 176.870 -0.043 0.000 1.068 461 L CA 0.547 55.289 54.840 -0.164 0.000 0.811 461 L CB 0.451 42.228 42.059 -0.470 0.000 0.989 461 L HN 0.145 nan 8.230 nan 0.000 0.467 462 V N -0.148 119.700 119.914 -0.111 0.000 2.498 462 V HA 0.080 4.204 4.120 0.007 0.000 0.283 462 V C 0.829 176.911 176.094 -0.020 0.000 1.015 462 V CA -0.154 62.140 62.300 -0.010 0.000 0.867 462 V CB 1.482 33.327 31.823 0.037 0.000 1.025 462 V HN 0.264 nan 8.190 nan 0.000 0.441 463 S N 2.532 118.284 115.700 0.087 0.000 2.383 463 S HA -0.118 4.356 4.470 0.007 0.000 0.229 463 S C 0.649 175.466 174.600 0.363 0.000 1.030 463 S CA 1.059 59.394 58.200 0.224 0.000 1.002 463 S CB 0.100 63.408 63.200 0.180 0.000 0.829 463 S HN 0.797 nan 8.310 nan 0.000 0.467 464 Q N -0.302 119.666 119.800 0.281 0.000 2.378 464 Q HA 0.358 4.703 4.340 0.007 0.000 0.262 464 Q C -2.273 173.820 176.000 0.155 0.000 0.978 464 Q CA -0.290 55.712 55.803 0.331 0.000 0.918 464 Q CB 1.634 30.585 28.738 0.355 0.000 1.415 464 Q HN 0.401 nan 8.270 nan 0.000 0.409 465 E N 3.071 123.324 120.200 0.087 0.000 2.218 465 E HA 0.268 4.623 4.350 0.007 0.000 0.263 465 E C -1.321 175.267 176.600 -0.019 0.000 0.879 465 E CA -0.286 56.142 56.400 0.047 0.000 0.762 465 E CB 1.445 31.190 29.700 0.075 0.000 1.166 465 E HN 0.505 nan 8.360 nan 0.000 0.415 466 E N 3.601 123.797 120.200 -0.006 0.000 2.035 466 E HA 0.160 4.514 4.350 0.007 0.000 0.271 466 E C -0.702 175.913 176.600 0.024 0.000 0.953 466 E CA -0.490 55.898 56.400 -0.021 0.000 0.777 466 E CB 0.822 30.510 29.700 -0.019 0.000 1.104 466 E HN 0.253 nan 8.360 nan 0.000 0.408 467 N N 3.326 122.059 118.700 0.055 0.000 2.699 467 N HA 0.174 4.919 4.740 0.007 0.000 0.232 467 N C 0.417 176.023 175.510 0.161 0.000 1.027 467 N CA 0.542 53.664 53.050 0.120 0.000 0.920 467 N CB 0.835 39.417 38.487 0.158 0.000 1.148 467 N HN 0.756 nan 8.380 nan 0.000 0.509 468 G N 3.084 111.907 108.800 0.038 0.000 2.561 468 G HA2 -0.330 3.634 3.960 0.007 0.000 0.289 468 G HA3 -0.330 3.634 3.960 0.007 0.000 0.289 468 G C 0.367 175.278 174.900 0.018 0.000 1.169 468 G CA 0.081 45.151 45.100 -0.050 0.000 0.980 468 G HN 0.604 nan 8.290 nan 0.000 0.550 469 Q N 0.943 120.770 119.800 0.044 0.000 2.365 469 Q HA 0.149 4.494 4.340 0.007 0.000 0.203 469 Q C 0.773 176.839 176.000 0.110 0.000 0.929 469 Q CA 0.269 56.121 55.803 0.083 0.000 0.948 469 Q CB 0.281 29.078 28.738 0.098 0.000 1.043 469 Q HN 0.583 nan 8.270 nan 0.000 0.505 470 Q N 0.883 120.760 119.800 0.129 0.000 2.256 470 Q HA 0.283 4.627 4.340 0.007 0.000 0.257 470 Q C -0.794 175.186 176.000 -0.034 0.000 0.936 470 Q CA -0.158 55.697 55.803 0.086 0.000 0.903 470 Q CB 1.432 30.255 28.738 0.141 0.000 1.263 470 Q HN 0.107 nan 8.270 nan 0.000 0.440 471 Q N 1.989 121.686 119.800 -0.172 0.000 2.333 471 Q HA 0.377 4.721 4.340 0.007 0.000 0.265 471 Q C -1.071 174.631 176.000 -0.496 0.000 0.989 471 Q CA -0.389 55.093 55.803 -0.534 0.000 0.842 471 Q CB 2.037 30.161 28.738 -1.024 0.000 1.262 471 Q HN 0.264 nan 8.270 nan 0.000 0.451 472 K N 2.364 122.605 120.400 -0.266 0.000 2.270 472 K HA 0.374 4.698 4.320 0.007 0.000 0.255 472 K C -1.886 174.921 176.600 0.345 0.000 0.936 472 K CA -0.699 55.627 56.287 0.065 0.000 0.809 472 K CB 1.174 33.723 32.500 0.082 0.000 1.131 472 K HN 0.566 nan 8.250 nan 0.000 0.427 473 Y N 4.921 125.448 120.300 0.380 0.000 2.364 473 Y HA 0.490 5.045 4.550 0.007 0.000 0.340 473 Y C -1.721 174.252 175.900 0.123 0.000 0.975 473 Y CA -0.853 57.433 58.100 0.310 0.000 1.089 473 Y CB 1.041 39.620 38.460 0.199 0.000 1.192 473 Y HN 0.455 nan 8.280 nan 0.000 0.454 474 L N 7.109 127.908 121.223 -0.706 0.000 2.376 474 L HA 0.846 5.190 4.340 0.007 0.000 0.275 474 L C 0.049 176.353 176.870 -0.943 0.000 0.987 474 L CA -0.463 54.021 54.840 -0.593 0.000 0.828 474 L CB 1.583 43.514 42.059 -0.214 0.000 1.249 474 L HN 0.926 nan 8.230 nan 0.000 0.409 475 G N 2.218 110.551 108.800 -0.777 0.000 2.664 475 G HA2 0.649 4.613 3.960 0.007 0.000 0.303 475 G HA3 0.649 4.613 3.960 0.007 0.000 0.303 475 G C -1.797 172.931 174.900 -0.286 0.000 1.243 475 G CA -0.407 44.387 45.100 -0.510 0.000 0.826 475 G HN 0.196 nan 8.290 nan 0.000 0.498 476 V N -0.097 119.742 119.914 -0.124 0.000 2.735 476 V HA 0.669 4.794 4.120 0.007 0.000 0.310 476 V C 0.230 176.237 176.094 -0.145 0.000 1.061 476 V CA -0.500 61.733 62.300 -0.111 0.000 0.913 476 V CB 0.858 32.676 31.823 -0.009 0.000 1.005 476 V HN 1.458 nan 8.190 nan 0.000 0.428 477 C N 3.461 122.613 119.300 -0.246 0.000 3.213 477 C HA 1.020 5.485 4.460 0.007 0.000 0.319 477 C C -0.668 174.103 174.990 -0.364 0.000 1.386 477 C CA -0.962 57.752 59.018 -0.507 0.000 1.494 477 C CB 2.030 29.142 27.740 -1.045 0.000 1.905 477 C HN 1.106 nan 8.230 nan 0.000 0.456 478 R N 1.144 121.391 120.500 -0.421 0.000 2.572 478 R HA 0.590 4.935 4.340 0.007 0.000 0.273 478 R C -1.610 174.690 176.300 0.001 0.000 1.168 478 R CA -0.530 55.450 56.100 -0.200 0.000 1.021 478 R CB 0.884 31.024 30.300 -0.265 0.000 1.249 478 R HN 0.954 nan 8.270 nan 0.000 0.423 479 L N 4.865 126.148 121.223 0.100 0.000 2.483 479 L HA 0.309 4.653 4.340 0.007 0.000 0.275 479 L C -1.769 175.156 176.870 0.090 0.000 1.220 479 L CA -1.718 53.234 54.840 0.187 0.000 0.833 479 L CB 0.408 42.537 42.059 0.117 0.000 1.102 479 L HN 0.511 nan 8.230 nan 0.000 0.490 480 P HA 0.296 nan 4.420 nan 0.000 0.271 480 P C -0.029 177.281 177.300 0.017 0.000 1.216 480 P CA 0.250 63.375 63.100 0.042 0.000 0.771 480 P CB 0.982 32.699 31.700 0.028 0.000 0.864 481 G N 2.937 111.741 108.800 0.007 0.000 2.343 481 G HA2 0.152 4.116 3.960 0.007 0.000 0.465 481 G HA3 0.152 4.116 3.960 0.007 0.000 0.465 481 G C -3.196 171.701 174.900 -0.006 0.000 1.282 481 G CA -0.894 44.206 45.100 0.001 0.000 0.996 481 G HN 0.533 nan 8.290 nan 0.000 0.521 482 P HA 0.581 nan 4.420 nan 0.000 0.293 482 P C 0.776 178.071 177.300 -0.007 0.000 1.291 482 P CA 0.878 63.975 63.100 -0.005 0.000 0.867 482 P CB 1.353 33.052 31.700 -0.000 0.000 1.074 483 G N 1.340 110.134 108.800 -0.009 0.000 2.179 483 G HA2 -0.190 3.774 3.960 0.007 0.000 0.260 483 G HA3 -0.190 3.774 3.960 0.007 0.000 0.260 483 G C 0.329 175.218 174.900 -0.018 0.000 0.977 483 G CA -0.324 44.772 45.100 -0.007 0.000 0.641 483 G HN 0.617 nan 8.290 nan 0.000 0.533 484 R N 0.509 120.987 120.500 -0.038 0.000 2.441 484 R HA 0.517 4.861 4.340 0.007 0.000 0.284 484 R C 0.829 177.059 176.300 -0.117 0.000 1.070 484 R CA -0.259 55.806 56.100 -0.060 0.000 1.047 484 R CB 0.577 30.840 30.300 -0.061 0.000 1.016 484 R HN 0.415 nan 8.270 nan 0.000 0.477 485 R N 1.052 121.495 120.500 -0.095 0.000 2.643 485 R HA 0.267 4.611 4.340 0.007 0.000 0.272 485 R C -0.397 175.801 176.300 -0.170 0.000 0.995 485 R CA -0.887 55.151 56.100 -0.103 0.000 1.032 485 R CB 0.969 31.277 30.300 0.014 0.000 1.126 485 R HN 0.553 nan 8.270 nan 0.000 0.505 486 H N 1.224 120.279 119.070 -0.025 0.000 2.683 486 H HA 0.216 4.775 4.556 0.006 0.000 0.339 486 H C -0.050 175.294 175.328 0.027 0.000 1.081 486 H CA 0.107 56.105 56.048 -0.083 0.000 1.432 486 H CB 0.619 30.190 29.762 -0.318 0.000 1.462 486 H HN 0.019 nan 8.280 nan 0.000 0.557 487 R N 2.015 122.537 120.500 0.036 0.000 2.807 487 R HA 0.392 4.736 4.340 0.007 0.000 0.276 487 R C -0.299 175.849 176.300 -0.253 0.000 0.979 487 R CA -1.134 54.921 56.100 -0.076 0.000 0.928 487 R CB 1.638 31.890 30.300 -0.081 0.000 1.191 487 R HN 0.565 nan 8.270 nan 0.000 0.471 488 R N 1.829 122.049 120.500 -0.467 0.000 2.296 488 R HA 0.233 4.578 4.340 0.007 0.000 0.323 488 R C -0.380 175.745 176.300 -0.290 0.000 1.067 488 R CA -0.613 55.149 56.100 -0.564 0.000 0.946 488 R CB 0.124 30.000 30.300 -0.707 0.000 0.991 488 R HN 0.305 nan 8.270 nan 0.000 0.448 489 L N 3.330 124.417 121.223 -0.227 0.000 2.341 489 L HA 0.457 4.801 4.340 0.007 0.000 0.278 489 L C -1.150 175.695 176.870 -0.042 0.000 1.005 489 L CA -0.401 54.384 54.840 -0.091 0.000 0.818 489 L CB 1.939 43.975 42.059 -0.039 0.000 1.259 489 L HN 0.388 nan 8.230 nan 0.000 0.418 490 D N 5.324 125.727 120.400 0.004 0.000 2.505 490 D HA 0.559 5.203 4.640 0.007 0.000 0.249 490 D C -0.749 175.613 176.300 0.103 0.000 1.082 490 D CA 0.260 54.281 54.000 0.035 0.000 0.839 490 D CB 2.175 42.967 40.800 -0.013 0.000 1.317 490 D HN 0.430 nan 8.370 nan 0.000 0.497 491 I N 2.677 123.388 120.570 0.234 0.000 2.436 491 I HA 0.445 4.619 4.170 0.007 0.000 0.289 491 I C -0.490 175.763 176.117 0.227 0.000 1.010 491 I CA -0.753 60.671 61.300 0.208 0.000 1.098 491 I CB 1.569 39.692 38.000 0.206 0.000 1.266 491 I HN 0.128 nan 8.210 nan 0.000 0.434 492 I N 6.731 127.350 120.570 0.081 0.000 2.447 492 I HA 0.379 4.554 4.170 0.007 0.000 0.287 492 I C -0.637 175.540 176.117 0.101 0.000 1.023 492 I CA -0.760 60.548 61.300 0.014 0.000 1.083 492 I CB 2.049 39.845 38.000 -0.341 0.000 1.245 492 I HN 0.134 nan 8.210 nan 0.000 0.434 493 V N 6.937 126.937 119.914 0.143 0.000 2.370 493 V HA 0.612 4.737 4.120 0.007 0.000 0.283 493 V C -0.035 176.129 176.094 0.116 0.000 1.023 493 V CA -0.601 61.803 62.300 0.173 0.000 0.857 493 V CB 1.759 33.741 31.823 0.265 0.000 0.985 493 V HN 0.552 nan 8.190 nan 0.000 0.443 494 V N 3.683 123.654 119.914 0.095 0.000 3.040 494 V HA 0.813 4.937 4.120 0.007 0.000 0.312 494 V C -2.780 173.143 176.094 -0.286 0.000 1.115 494 V CA -2.598 59.711 62.300 0.014 0.000 0.998 494 V CB 2.525 34.419 31.823 0.117 0.000 1.042 494 V HN 0.639 nan 8.190 nan 0.000 0.433 495 P HA 0.153 nan 4.420 nan 0.000 0.277 495 P C -0.111 177.106 177.300 -0.138 0.000 1.240 495 P CA 0.019 62.697 63.100 -0.704 0.000 0.798 495 P CB 0.914 32.465 31.700 -0.248 0.000 0.979 496 Y N 2.607 122.809 120.300 -0.164 0.000 2.151 496 Y HA -0.268 4.286 4.550 0.008 0.000 0.284 496 Y C 2.626 178.574 175.900 0.081 0.000 1.166 496 Y CA 2.821 60.910 58.100 -0.018 0.000 1.163 496 Y CB -0.995 37.470 38.460 0.009 0.000 0.974 496 Y HN 0.417 nan 8.280 nan 0.000 0.511 497 S N -0.888 114.877 115.700 0.109 0.000 2.469 497 S HA -0.173 4.301 4.470 0.007 0.000 0.238 497 S C 1.393 176.013 174.600 0.034 0.000 0.998 497 S CA 1.550 59.783 58.200 0.056 0.000 0.957 497 S CB -0.366 62.883 63.200 0.081 0.000 0.764 497 S HN 0.670 nan 8.310 nan 0.000 0.514 498 E N -0.793 119.440 120.200 0.055 0.000 2.526 498 E HA 0.243 4.597 4.350 0.007 0.000 0.208 498 E C 0.872 177.541 176.600 0.115 0.000 0.997 498 E CA -0.352 56.095 56.400 0.079 0.000 0.961 498 E CB -0.046 29.720 29.700 0.110 0.000 1.030 498 E HN 0.479 nan 8.360 nan 0.000 0.483 499 F N 2.523 122.414 119.950 -0.097 0.000 2.065 499 F HA -0.261 4.271 4.527 0.008 0.000 0.298 499 F C 2.217 177.999 175.800 -0.030 0.000 1.112 499 F CA 1.755 59.706 58.000 -0.082 0.000 1.212 499 F CB -0.561 38.300 39.000 -0.232 0.000 0.975 499 F HN 0.015 nan 8.300 nan 0.000 0.476 500 A N -0.555 122.202 122.820 -0.105 0.000 1.873 500 A HA -0.276 4.048 4.320 0.007 0.000 0.218 500 A C 2.441 179.977 177.584 -0.081 0.000 1.193 500 A CA 2.103 54.055 52.037 -0.143 0.000 0.629 500 A CB -1.664 17.308 19.000 -0.046 0.000 0.826 500 A HN 0.561 nan 8.150 nan 0.000 0.447 501 C N -1.185 118.096 119.300 -0.032 0.000 2.435 501 C HA 0.163 4.627 4.460 0.007 0.000 0.279 501 C C 3.283 178.271 174.990 -0.004 0.000 1.321 501 C CA 0.476 59.480 59.018 -0.023 0.000 1.752 501 C CB -1.398 26.323 27.740 -0.033 0.000 1.959 501 C HN 0.697 nan 8.230 nan 0.000 0.500 502 A N 0.526 123.366 122.820 0.033 0.000 1.855 502 A HA -0.091 4.233 4.320 0.007 0.000 0.215 502 A C 2.105 179.828 177.584 0.231 0.000 1.191 502 A CA 1.359 53.506 52.037 0.184 0.000 0.613 502 A CB -0.653 18.507 19.000 0.267 0.000 0.829 502 A HN 0.559 nan 8.150 nan 0.000 0.442 503 L N -1.136 120.081 121.223 -0.009 0.000 2.042 503 L HA -0.199 4.145 4.340 0.007 0.000 0.210 503 L C 2.576 179.481 176.870 0.058 0.000 1.076 503 L CA 1.181 55.991 54.840 -0.050 0.000 0.749 503 L CB -0.453 41.398 42.059 -0.347 0.000 0.893 503 L HN 0.428 nan 8.230 nan 0.000 0.432 504 L N -1.276 119.980 121.223 0.055 0.000 2.046 504 L HA -0.260 4.084 4.340 0.007 0.000 0.208 504 L C 2.379 179.318 176.870 0.115 0.000 1.077 504 L CA 1.763 56.673 54.840 0.116 0.000 0.747 504 L CB -0.681 41.440 42.059 0.103 0.000 0.896 504 L HN 0.171 nan 8.230 nan 0.000 0.432 505 Y N -0.748 119.491 120.300 -0.102 0.000 2.133 505 Y HA -0.226 4.330 4.550 0.010 0.000 0.287 505 Y C 2.051 177.788 175.900 -0.272 0.000 1.134 505 Y CA 1.794 59.735 58.100 -0.264 0.000 1.133 505 Y CB -0.503 37.646 38.460 -0.519 0.000 0.987 505 Y HN 0.177 nan 8.280 nan 0.000 0.502 506 F N -0.961 119.024 119.950 0.058 0.000 2.802 506 F HA -0.061 4.470 4.527 0.006 0.000 0.300 506 F C 2.075 177.854 175.800 -0.035 0.000 1.168 506 F CA 1.073 59.059 58.000 -0.024 0.000 1.433 506 F CB -0.202 38.844 39.000 0.076 0.000 1.115 506 F HN -0.027 nan 8.300 nan 0.000 0.582 507 T N -1.031 113.585 114.554 0.103 0.000 3.031 507 T HA 0.300 4.654 4.350 0.007 0.000 0.254 507 T C 1.437 176.138 174.700 0.002 0.000 1.060 507 T CA 0.821 62.960 62.100 0.066 0.000 1.135 507 T CB -0.378 68.525 68.868 0.058 0.000 0.896 507 T HN 0.472 nan 8.240 nan 0.000 0.472 508 G N 1.729 110.517 108.800 -0.021 0.000 2.569 508 G HA2 -0.262 3.702 3.960 0.007 0.000 0.259 508 G HA3 -0.262 3.702 3.960 0.007 0.000 0.259 508 G C 0.353 175.268 174.900 0.025 0.000 1.263 508 G CA -0.074 45.010 45.100 -0.027 0.000 0.928 508 G HN 0.965 nan 8.290 nan 0.000 0.572 509 S N -0.218 115.479 115.700 -0.005 0.000 2.640 509 S HA 0.642 5.116 4.470 0.007 0.000 0.262 509 S C 2.014 176.542 174.600 -0.120 0.000 1.232 509 S CA 0.797 58.946 58.200 -0.086 0.000 0.988 509 S CB 1.066 64.179 63.200 -0.146 0.000 1.034 509 S HN 2.352 nan 8.310 nan 0.000 0.569 510 A N 0.316 122.979 122.820 -0.261 0.000 1.940 510 A HA -0.136 4.188 4.320 0.007 0.000 0.219 510 A C 2.142 179.544 177.584 -0.304 0.000 1.176 510 A CA 1.648 53.492 52.037 -0.322 0.000 0.631 510 A CB -1.435 17.319 19.000 -0.409 0.000 0.814 510 A HN 0.926 nan 8.150 nan 0.000 0.446 511 H N -2.070 116.847 119.070 -0.254 0.000 2.357 511 H HA -0.093 4.467 4.556 0.005 0.000 0.301 511 H C 2.000 177.292 175.328 -0.061 0.000 1.082 511 H CA 1.560 57.457 56.048 -0.251 0.000 1.342 511 H CB -0.688 28.644 29.762 -0.717 0.000 1.389 511 H HN 0.645 nan 8.280 nan 0.000 0.511 512 F N 2.511 122.435 119.950 -0.044 0.000 2.102 512 F HA -0.234 4.297 4.527 0.006 0.000 0.298 512 F C 2.036 177.819 175.800 -0.029 0.000 1.105 512 F CA 1.203 59.203 58.000 -0.001 0.000 1.239 512 F CB -0.079 38.913 39.000 -0.013 0.000 0.991 512 F HN -0.011 nan 8.300 nan 0.000 0.474 513 N N 0.512 119.155 118.700 -0.095 0.000 2.149 513 N HA -0.185 4.559 4.740 0.007 0.000 0.188 513 N C 1.927 177.330 175.510 -0.178 0.000 1.019 513 N CA 1.207 54.145 53.050 -0.188 0.000 0.857 513 N CB -0.488 37.917 38.487 -0.137 0.000 0.997 513 N HN 0.351 nan 8.380 nan 0.000 0.426 514 R N 0.376 120.811 120.500 -0.108 0.000 2.066 514 R HA -0.063 4.281 4.340 0.007 0.000 0.232 514 R C 2.270 178.521 176.300 -0.081 0.000 1.131 514 R CA 1.591 57.659 56.100 -0.053 0.000 0.955 514 R CB -0.163 30.150 30.300 0.023 0.000 0.851 514 R HN 0.390 nan 8.270 nan 0.000 0.432 515 S N -0.122 115.518 115.700 -0.100 0.000 2.402 515 S HA -0.116 4.359 4.470 0.007 0.000 0.229 515 S C 2.010 176.480 174.600 -0.215 0.000 1.021 515 S CA 0.851 58.988 58.200 -0.106 0.000 0.974 515 S CB -0.062 63.115 63.200 -0.038 0.000 0.800 515 S HN 0.145 nan 8.310 nan 0.000 0.484 516 M N 1.629 120.995 119.600 -0.391 0.000 2.156 516 M HA 0.105 4.589 4.480 0.007 0.000 0.264 516 M C 2.462 178.618 176.300 -0.239 0.000 1.067 516 M CA 1.253 56.304 55.300 -0.415 0.000 1.131 516 M CB -1.153 31.069 32.600 -0.630 0.000 1.368 516 M HN 0.397 nan 8.290 nan 0.000 0.416 517 R N -0.072 120.318 120.500 -0.183 0.000 2.081 517 R HA -0.072 4.273 4.340 0.007 0.000 0.235 517 R C 2.289 178.533 176.300 -0.094 0.000 1.131 517 R CA 1.501 57.532 56.100 -0.115 0.000 0.960 517 R CB -0.514 29.741 30.300 -0.076 0.000 0.856 517 R HN 0.378 nan 8.270 nan 0.000 0.436 518 A N 1.348 124.115 122.820 -0.090 0.000 1.902 518 A HA -0.158 4.166 4.320 0.007 0.000 0.217 518 A C 2.149 179.693 177.584 -0.067 0.000 1.181 518 A CA 1.103 53.099 52.037 -0.068 0.000 0.623 518 A CB -0.521 18.446 19.000 -0.054 0.000 0.818 518 A HN 0.326 nan 8.150 nan 0.000 0.443 519 L N -0.844 120.329 121.223 -0.083 0.000 2.141 519 L HA -0.069 4.275 4.340 0.007 0.000 0.209 519 L C 2.678 179.508 176.870 -0.066 0.000 1.094 519 L CA 1.478 56.277 54.840 -0.069 0.000 0.763 519 L CB -0.288 41.724 42.059 -0.078 0.000 0.908 519 L HN 0.365 nan 8.230 nan 0.000 0.437 520 A N -0.115 122.654 122.820 -0.084 0.000 1.898 520 A HA -0.257 4.067 4.320 0.007 0.000 0.216 520 A C 2.398 179.950 177.584 -0.052 0.000 1.181 520 A CA 1.870 53.864 52.037 -0.072 0.000 0.620 520 A CB -0.569 18.380 19.000 -0.084 0.000 0.819 520 A HN 0.468 nan 8.150 nan 0.000 0.442 521 K N -0.142 120.226 120.400 -0.053 0.000 2.103 521 K HA -0.185 4.140 4.320 0.007 0.000 0.207 521 K C 2.060 178.639 176.600 -0.035 0.000 1.048 521 K CA 2.059 58.320 56.287 -0.043 0.000 0.930 521 K CB -0.371 32.102 32.500 -0.045 0.000 0.716 521 K HN 0.650 nan 8.250 nan 0.000 0.444 522 T N -1.371 113.162 114.554 -0.035 0.000 2.881 522 T HA -0.073 4.282 4.350 0.007 0.000 0.270 522 T C 1.181 175.868 174.700 -0.022 0.000 1.068 522 T CA 0.982 63.066 62.100 -0.028 0.000 1.131 522 T CB -0.046 68.807 68.868 -0.025 0.000 0.871 522 T HN 0.205 nan 8.240 nan 0.000 0.479 523 K N 1.068 121.453 120.400 -0.024 0.000 2.681 523 K HA 0.430 4.754 4.320 0.007 0.000 0.211 523 K C 0.903 177.492 176.600 -0.018 0.000 1.075 523 K CA -0.016 56.260 56.287 -0.018 0.000 1.141 523 K CB 0.327 32.818 32.500 -0.016 0.000 0.896 523 K HN 0.422 nan 8.250 nan 0.000 0.470 524 G N 2.142 110.930 108.800 -0.020 0.000 2.323 524 G HA2 -0.288 3.676 3.960 0.007 0.000 0.292 524 G HA3 -0.288 3.676 3.960 0.007 0.000 0.292 524 G C -0.088 174.799 174.900 -0.021 0.000 1.040 524 G CA 0.630 45.719 45.100 -0.019 0.000 0.942 524 G HN 0.282 nan 8.290 nan 0.000 0.506 525 M N -0.718 118.866 119.600 -0.027 0.000 2.716 525 M HA 0.649 5.133 4.480 0.007 0.000 0.278 525 M C -0.078 176.199 176.300 -0.038 0.000 1.281 525 M CA -0.548 54.733 55.300 -0.030 0.000 0.814 525 M CB 2.631 35.212 32.600 -0.033 0.000 1.719 525 M HN 0.654 nan 8.290 nan 0.000 0.457 526 S N 1.086 116.762 115.700 -0.040 0.000 2.541 526 S HA 0.820 5.295 4.470 0.007 0.000 0.280 526 S C -1.626 172.941 174.600 -0.055 0.000 1.112 526 S CA -0.839 57.334 58.200 -0.046 0.000 0.925 526 S CB 2.145 65.323 63.200 -0.037 0.000 1.067 526 S HN 0.644 nan 8.310 nan 0.000 0.479 527 L N 2.962 124.143 121.223 -0.070 0.000 2.356 527 L HA 0.847 5.191 4.340 0.007 0.000 0.277 527 L C -0.172 176.642 176.870 -0.094 0.000 0.996 527 L CA 0.277 55.066 54.840 -0.084 0.000 0.822 527 L CB 1.803 43.794 42.059 -0.113 0.000 1.256 527 L HN 1.122 nan 8.230 nan 0.000 0.413 528 S N 2.644 118.274 115.700 -0.117 0.000 2.811 528 S HA 0.480 4.955 4.470 0.007 0.000 0.311 528 S C 0.508 174.901 174.600 -0.346 0.000 1.152 528 S CA -0.073 57.992 58.200 -0.226 0.000 0.864 528 S CB 1.077 64.191 63.200 -0.144 0.000 1.226 528 S HN 0.683 nan 8.310 nan 0.000 0.541 529 E N 0.362 120.129 120.200 -0.721 0.000 2.418 529 E HA -0.147 4.207 4.350 0.007 0.000 0.197 529 E C 0.886 177.233 176.600 -0.421 0.000 1.026 529 E CA 1.011 56.974 56.400 -0.728 0.000 0.862 529 E CB -0.516 28.467 29.700 -1.196 0.000 0.799 529 E HN 0.769 nan 8.360 nan 0.000 0.518 530 H N 1.080 120.043 119.070 -0.178 0.000 2.370 530 H HA 0.451 5.011 4.556 0.008 0.000 0.304 530 H C 1.141 176.434 175.328 -0.058 0.000 1.055 530 H CA 1.193 57.192 56.048 -0.083 0.000 1.373 530 H CB 0.665 30.381 29.762 -0.076 0.000 1.423 530 H HN 0.336 nan 8.280 nan 0.000 0.533 531 A N 0.233 123.083 122.820 0.050 0.000 2.483 531 A HA 0.391 4.716 4.320 0.007 0.000 0.294 531 A C -1.999 175.575 177.584 -0.017 0.000 1.077 531 A CA -0.691 51.355 52.037 0.015 0.000 0.633 531 A CB 0.553 19.571 19.000 0.030 0.000 1.318 531 A HN 0.077 nan 8.150 nan 0.000 0.455 532 L N 0.977 122.189 121.223 -0.019 0.000 2.287 532 L HA 0.824 5.168 4.340 0.007 0.000 0.287 532 L C -0.366 176.492 176.870 -0.019 0.000 1.022 532 L CA 0.304 55.125 54.840 -0.031 0.000 0.814 532 L CB 1.378 43.416 42.059 -0.034 0.000 1.217 532 L HN 0.724 nan 8.230 nan 0.000 0.420 533 S N 1.193 116.880 115.700 -0.022 0.000 2.632 533 S HA 0.692 5.166 4.470 0.007 0.000 0.289 533 S C -0.544 174.045 174.600 -0.018 0.000 1.115 533 S CA -0.466 57.724 58.200 -0.017 0.000 0.889 533 S CB 1.671 64.862 63.200 -0.016 0.000 1.116 533 S HN 0.804 nan 8.310 nan 0.000 0.486 534 T N -0.148 114.398 114.554 -0.014 0.000 2.898 534 T HA 0.630 4.984 4.350 0.007 0.000 0.301 534 T C 0.539 175.230 174.700 -0.015 0.000 1.049 534 T CA -0.510 61.582 62.100 -0.013 0.000 1.095 534 T CB 0.329 69.192 68.868 -0.009 0.000 0.976 534 T HN 0.875 nan 8.240 nan 0.000 0.539 535 A N 2.348 125.158 122.820 -0.016 0.000 2.583 535 A HA 0.407 4.731 4.320 0.007 0.000 0.231 535 A C 0.763 178.339 177.584 -0.014 0.000 1.065 535 A CA -0.576 51.451 52.037 -0.016 0.000 0.760 535 A CB -0.405 18.585 19.000 -0.016 0.000 1.001 535 A HN 0.909 nan 8.150 nan 0.000 0.509 536 V N 1.333 121.239 119.914 -0.014 0.000 3.237 536 V HA 0.130 4.254 4.120 0.007 0.000 0.305 536 V C 0.550 176.639 176.094 -0.008 0.000 1.096 536 V CA -0.283 62.009 62.300 -0.012 0.000 1.130 536 V CB 1.189 33.005 31.823 -0.012 0.000 1.048 536 V HN 0.584 nan 8.190 nan 0.000 0.484 537 V N 4.398 124.308 119.914 -0.007 0.000 2.353 537 V HA 0.362 4.487 4.120 0.007 0.000 0.264 537 V C 0.340 176.434 176.094 0.000 0.000 1.049 537 V CA -0.379 61.919 62.300 -0.003 0.000 0.896 537 V CB -0.017 31.804 31.823 -0.003 0.000 1.025 537 V HN 0.769 nan 8.190 nan 0.000 0.475 538 R N 3.607 124.109 120.500 0.004 0.000 2.604 538 R HA 0.501 4.845 4.340 0.007 0.000 0.287 538 R C -0.111 176.201 176.300 0.020 0.000 0.970 538 R CA -0.732 55.374 56.100 0.011 0.000 0.946 538 R CB 1.479 31.785 30.300 0.009 0.000 1.127 538 R HN 0.837 nan 8.270 nan 0.000 0.473 539 N N -0.440 118.282 118.700 0.036 0.000 2.495 539 N HA 0.137 4.881 4.740 0.007 0.000 0.294 539 N C 0.553 176.109 175.510 0.076 0.000 1.276 539 N CA -0.622 52.463 53.050 0.058 0.000 0.973 539 N CB -0.141 38.391 38.487 0.075 0.000 1.143 539 N HN 0.284 nan 8.380 nan 0.000 0.589 540 T N -0.723 113.891 114.554 0.099 0.000 2.685 540 T HA -0.190 4.164 4.350 0.007 0.000 0.268 540 T C 0.956 175.636 174.700 -0.032 0.000 1.034 540 T CA 1.992 64.107 62.100 0.025 0.000 1.149 540 T CB -0.684 68.176 68.868 -0.014 0.000 0.860 540 T HN 0.532 nan 8.240 nan 0.000 0.449 541 H N -0.075 118.991 119.070 -0.007 0.000 2.548 541 H HA 0.378 4.938 4.556 0.007 0.000 0.268 541 H C 1.750 177.073 175.328 -0.008 0.000 0.975 541 H CA 0.403 56.447 56.048 -0.007 0.000 1.195 541 H CB -0.228 29.531 29.762 -0.006 0.000 1.397 541 H HN 0.505 nan 8.280 nan 0.000 0.572 542 G N -0.661 108.202 108.800 0.106 0.000 2.134 542 G HA2 -0.276 3.689 3.960 0.007 0.000 0.209 542 G HA3 -0.276 3.689 3.960 0.007 0.000 0.209 542 G C 0.360 175.287 174.900 0.044 0.000 0.993 542 G CA -0.027 45.105 45.100 0.053 0.000 0.669 542 G HN 0.433 nan 8.290 nan 0.000 0.519 543 C N -0.239 119.092 119.300 0.052 0.000 2.641 543 C HA 0.815 5.279 4.460 0.007 0.000 0.318 543 C C 1.132 176.129 174.990 0.011 0.000 1.490 543 C CA 0.658 59.689 59.018 0.021 0.000 2.260 543 C CB 0.840 28.581 27.740 0.000 0.000 2.103 543 C HN 1.142 nan 8.230 nan 0.000 0.641 544 K N -0.515 119.885 120.400 0.001 0.000 2.527 544 K HA 0.649 4.973 4.320 0.007 0.000 0.240 544 K C -0.036 176.560 176.600 -0.007 0.000 0.989 544 K CA 0.350 56.635 56.287 -0.003 0.000 0.985 544 K CB 0.214 32.710 32.500 -0.006 0.000 1.221 544 K HN 0.966 nan 8.250 nan 0.000 0.458 545 V N 0.053 119.965 119.914 -0.004 0.000 3.129 545 V HA 0.521 4.645 4.120 0.007 0.000 0.259 545 V C 0.964 177.053 176.094 -0.009 0.000 1.116 545 V CA 1.539 63.835 62.300 -0.007 0.000 1.127 545 V CB -0.149 31.672 31.823 -0.003 0.000 0.742 545 V HN 0.981 nan 8.190 nan 0.000 0.474 546 G N -0.461 108.334 108.800 -0.009 0.000 2.702 546 G HA2 0.541 4.505 3.960 0.007 0.000 0.296 546 G HA3 0.541 4.505 3.960 0.007 0.000 0.296 546 G C -3.521 171.371 174.900 -0.013 0.000 1.463 546 G CA -0.441 44.652 45.100 -0.011 0.000 0.890 546 G HN 0.021 nan 8.290 nan 0.000 0.534 547 P HA 0.372 nan 4.420 nan 0.000 0.274 547 P C 0.627 177.918 177.300 -0.016 0.000 1.246 547 P CA 0.037 63.125 63.100 -0.019 0.000 0.795 547 P CB 1.426 33.110 31.700 -0.027 0.000 1.006 548 G N 1.020 109.809 108.800 -0.017 0.000 2.537 548 G HA2 0.293 4.258 3.960 0.007 0.000 0.273 548 G HA3 0.293 4.258 3.960 0.007 0.000 0.273 548 G C -0.408 174.485 174.900 -0.013 0.000 1.189 548 G CA -0.732 44.360 45.100 -0.014 0.000 0.881 548 G HN 0.498 nan 8.290 nan 0.000 0.535 549 R N 0.008 120.503 120.500 -0.009 0.000 2.389 549 R HA 0.300 4.645 4.340 0.007 0.000 0.295 549 R C 0.066 176.362 176.300 -0.005 0.000 1.075 549 R CA -0.482 55.614 56.100 -0.006 0.000 1.005 549 R CB 0.685 30.983 30.300 -0.002 0.000 0.987 549 R HN 0.252 nan 8.270 nan 0.000 0.452 550 V N 6.147 126.059 119.914 -0.004 0.000 2.740 550 V HA 0.008 4.133 4.120 0.007 0.000 0.303 550 V C 0.497 176.593 176.094 0.005 0.000 1.054 550 V CA 0.239 62.539 62.300 -0.000 0.000 1.106 550 V CB 0.863 32.688 31.823 0.004 0.000 0.957 550 V HN 0.620 nan 8.190 nan 0.000 0.486 551 L N 6.445 127.671 121.223 0.004 0.000 2.297 551 L HA 0.371 4.716 4.340 0.007 0.000 0.277 551 L C -2.320 174.558 176.870 0.013 0.000 1.040 551 L CA -1.741 53.104 54.840 0.008 0.000 0.867 551 L CB 1.199 43.260 42.059 0.004 0.000 1.244 551 L HN 0.467 nan 8.230 nan 0.000 0.433 552 P HA -0.059 nan 4.420 nan 0.000 0.259 552 P C -0.335 176.979 177.300 0.025 0.000 1.163 552 P CA 0.449 63.564 63.100 0.025 0.000 0.760 552 P CB 0.329 32.048 31.700 0.032 0.000 0.762 553 T N 0.934 115.501 114.554 0.021 0.000 3.077 553 T HA 0.369 4.724 4.350 0.007 0.000 0.359 553 T C -2.329 172.376 174.700 0.009 0.000 1.108 553 T CA -2.070 60.042 62.100 0.021 0.000 1.170 553 T CB 1.270 70.149 68.868 0.019 0.000 1.045 553 T HN 0.031 nan 8.240 nan 0.000 0.505 554 P HA -0.044 nan 4.420 nan 0.000 0.215 554 P C 0.889 178.178 177.300 -0.019 0.000 1.153 554 P CA 1.323 64.419 63.100 -0.006 0.000 0.853 554 P CB 0.135 31.859 31.700 0.040 0.000 0.788 555 T N -5.292 109.269 114.554 0.011 0.000 2.887 555 T HA 0.335 4.690 4.350 0.007 0.000 0.292 555 T C 0.834 175.564 174.700 0.049 0.000 1.087 555 T CA -0.820 61.289 62.100 0.014 0.000 1.009 555 T CB 1.752 70.625 68.868 0.009 0.000 1.203 555 T HN -0.125 nan 8.240 nan 0.000 0.518 556 E N 0.179 120.427 120.200 0.080 0.000 2.160 556 E HA -0.135 4.220 4.350 0.007 0.000 0.195 556 E C 1.829 178.661 176.600 0.387 0.000 0.991 556 E CA 1.092 57.634 56.400 0.238 0.000 0.810 556 E CB -0.059 29.855 29.700 0.356 0.000 0.742 556 E HN 0.582 nan 8.360 nan 0.000 0.466 557 K N 0.620 121.127 120.400 0.179 0.000 2.209 557 K HA -0.143 4.182 4.320 0.007 0.000 0.204 557 K C 1.520 178.236 176.600 0.193 0.000 1.048 557 K CA 1.025 57.395 56.287 0.137 0.000 0.940 557 K CB 0.048 32.441 32.500 -0.178 0.000 0.729 557 K HN 0.151 nan 8.250 nan 0.000 0.451 558 D N 0.457 120.936 120.400 0.130 0.000 2.183 558 D HA -0.099 4.546 4.640 0.007 0.000 0.203 558 D C 1.969 178.340 176.300 0.118 0.000 0.969 558 D CA 0.883 54.943 54.000 0.101 0.000 0.842 558 D CB 0.111 40.947 40.800 0.060 0.000 0.957 558 D HN -0.043 nan 8.370 nan 0.000 0.484 559 V N 0.885 120.879 119.914 0.133 0.000 2.270 559 V HA -0.228 3.896 4.120 0.007 0.000 0.245 559 V C 2.205 178.331 176.094 0.053 0.000 1.043 559 V CA 1.351 63.680 62.300 0.049 0.000 1.014 559 V CB -0.682 31.125 31.823 -0.027 0.000 0.645 559 V HN 0.051 nan 8.190 nan 0.000 0.447 560 F N 0.375 120.392 119.950 0.110 0.000 2.126 560 F HA -0.181 4.350 4.527 0.006 0.000 0.299 560 F C 2.646 178.496 175.800 0.084 0.000 1.096 560 F CA 2.184 60.255 58.000 0.119 0.000 1.255 560 F CB -0.469 38.649 39.000 0.197 0.000 0.997 560 F HN -0.015 nan 8.300 nan 0.000 0.479 561 R N 0.810 121.473 120.500 0.272 0.000 2.083 561 R HA -0.182 4.162 4.340 0.007 0.000 0.237 561 R C 2.082 178.443 176.300 0.102 0.000 1.137 561 R CA 1.684 57.879 56.100 0.159 0.000 0.951 561 R CB -0.604 29.766 30.300 0.116 0.000 0.851 561 R HN 0.316 nan 8.270 nan 0.000 0.434 562 L N 0.615 121.884 121.223 0.077 0.000 2.201 562 L HA -0.100 4.244 4.340 0.007 0.000 0.212 562 L C 2.035 178.922 176.870 0.028 0.000 1.105 562 L CA 0.674 55.540 54.840 0.042 0.000 0.775 562 L CB -0.106 41.969 42.059 0.026 0.000 0.913 562 L HN 0.282 nan 8.230 nan 0.000 0.440 563 L N -0.391 120.849 121.223 0.028 0.000 2.591 563 L HA 0.146 4.490 4.340 0.007 0.000 0.228 563 L C 1.316 178.208 176.870 0.037 0.000 1.133 563 L CA 0.418 55.261 54.840 0.004 0.000 0.880 563 L CB -0.372 41.657 42.059 -0.049 0.000 1.033 563 L HN 0.447 nan 8.230 nan 0.000 0.450 564 G N 0.918 109.759 108.800 0.068 0.000 2.198 564 G HA2 -0.261 3.703 3.960 0.007 0.000 0.257 564 G HA3 -0.261 3.703 3.960 0.007 0.000 0.257 564 G C -0.119 174.844 174.900 0.104 0.000 1.042 564 G CA -0.007 45.138 45.100 0.074 0.000 0.791 564 G HN 0.244 nan 8.290 nan 0.000 0.502 565 L N -0.594 120.730 121.223 0.169 0.000 2.333 565 L HA 0.602 4.946 4.340 0.007 0.000 0.269 565 L C -2.131 174.899 176.870 0.267 0.000 1.010 565 L CA -2.583 52.398 54.840 0.235 0.000 0.818 565 L CB 2.051 44.310 42.059 0.333 0.000 1.306 565 L HN -0.137 nan 8.230 nan 0.000 0.430 566 P HA 0.087 nan 4.420 nan 0.000 0.275 566 P C -1.137 176.141 177.300 -0.037 0.000 1.227 566 P CA -0.221 62.933 63.100 0.091 0.000 0.781 566 P CB 0.351 32.081 31.700 0.051 0.000 0.906 567 Y N 3.108 123.226 120.300 -0.304 0.000 2.578 567 Y HA 0.095 4.650 4.550 0.009 0.000 0.339 567 Y C 0.566 176.048 175.900 -0.695 0.000 1.231 567 Y CA 0.218 57.830 58.100 -0.813 0.000 1.461 567 Y CB 0.563 38.747 38.460 -0.461 0.000 1.323 567 Y HN 0.250 nan 8.280 nan 0.000 0.590 568 R N 4.666 124.050 120.500 -1.860 0.000 2.483 568 R HA 0.179 4.523 4.340 0.007 0.000 0.303 568 R C -1.001 174.576 176.300 -1.205 0.000 0.987 568 R CA -0.817 54.651 56.100 -1.052 0.000 0.881 568 R CB 1.153 31.176 30.300 -0.462 0.000 1.177 568 R HN 0.793 nan 8.270 nan 0.000 0.451 569 E N 3.402 123.142 120.200 -0.767 0.000 2.459 569 E HA -0.043 4.311 4.350 0.007 0.000 0.264 569 E C -1.698 174.705 176.600 -0.328 0.000 1.055 569 E CA -0.809 55.341 56.400 -0.417 0.000 0.957 569 E CB 0.684 30.290 29.700 -0.157 0.000 0.952 569 E HN 0.328 nan 8.360 nan 0.000 0.448 570 P HA -0.215 nan 4.420 nan 0.000 0.215 570 P C 0.446 177.646 177.300 -0.167 0.000 1.153 570 P CA 1.918 64.920 63.100 -0.164 0.000 0.853 570 P CB 0.139 31.800 31.700 -0.066 0.000 0.788 571 A N -0.253 122.491 122.820 -0.126 0.000 2.216 571 A HA -0.138 4.187 4.320 0.007 0.000 0.214 571 A C 1.558 179.081 177.584 -0.101 0.000 1.160 571 A CA 1.220 53.198 52.037 -0.098 0.000 0.725 571 A CB -0.725 18.231 19.000 -0.074 0.000 0.784 571 A HN 0.157 nan 8.150 nan 0.000 0.472 572 E N -0.548 119.559 120.200 -0.155 0.000 2.501 572 E HA 0.078 4.432 4.350 0.007 0.000 0.201 572 E C 0.322 176.812 176.600 -0.183 0.000 1.016 572 E CA -0.047 56.272 56.400 -0.136 0.000 0.920 572 E CB 0.210 29.818 29.700 -0.154 0.000 1.023 572 E HN 0.591 nan 8.360 nan 0.000 0.474 573 R N 1.014 121.339 120.500 -0.293 0.000 2.702 573 R HA 0.115 4.460 4.340 0.007 0.000 0.314 573 R C 0.330 176.524 176.300 -0.177 0.000 1.152 573 R CA -0.116 55.688 56.100 -0.493 0.000 1.097 573 R CB 0.257 29.960 30.300 -0.994 0.000 1.343 573 R HN -0.065 nan 8.270 nan 0.000 0.575 574 D N -0.049 120.346 120.400 -0.007 0.000 2.178 574 D HA -0.100 4.544 4.640 0.007 0.000 0.202 574 D C -0.006 176.273 176.300 -0.035 0.000 0.974 574 D CA 1.283 55.307 54.000 0.041 0.000 0.841 574 D CB 0.241 41.164 40.800 0.204 0.000 0.953 574 D HN 0.145 nan 8.370 nan 0.000 0.478 575 W N 0.000 121.384 121.300 0.140 0.000 2.388 575 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 575 W CA 0.000 57.462 57.345 0.194 0.000 1.226 575 W CB 0.000 29.503 29.460 0.072 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535