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 2re1_1_B DATA FIRST_RESID 246 DATA SEQUENCE DDNXERAAVT GIAFDKNQAR INVRGVPDKP GVAYQILGAV ADANIEVDXI DATA SEQUENCE IQNXXXXXTT DFSFTVPRGD YKQTLEILSE RQDSIGAASX DGDDTVCKVS DATA SEQUENCE AVGLGXRSHV GVAAKIFRTL AEEGINIQXI STSEIKVSVL IDEKYXELAT DATA SEQUENCE RVLHKAFNL 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 246 D HA 0.000 nan 4.640 nan 0.000 0.175 246 D C 0.000 176.307 176.300 0.011 0.000 2.045 246 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 246 D CB 0.000 40.801 40.800 0.002 0.000 0.688 247 D N 0.921 121.321 120.400 -0.001 0.000 2.363 247 D HA 0.003 4.643 4.640 -0.000 0.000 0.226 247 D C 0.988 177.288 176.300 0.000 0.000 1.020 247 D CA 0.536 54.538 54.000 0.003 0.000 0.892 247 D CB -0.224 40.570 40.800 -0.009 0.000 0.900 247 D HN 0.541 nan 8.370 nan 0.000 0.531 251 R N 1.439 121.924 120.500 -0.026 0.000 2.285 251 R HA 0.137 4.476 4.340 -0.000 0.000 0.213 251 R C 2.016 178.298 176.300 -0.029 0.000 1.068 251 R CA 0.806 56.889 56.100 -0.028 0.000 1.004 251 R CB -0.100 30.177 30.300 -0.037 0.000 0.873 251 R HN 0.064 nan 8.270 nan 0.000 0.467 252 A N 1.192 123.988 122.820 -0.039 0.000 2.234 252 A HA 0.002 4.321 4.320 -0.000 0.000 0.216 252 A C 1.811 179.377 177.584 -0.029 0.000 1.167 252 A CA 1.271 53.284 52.037 -0.040 0.000 0.698 252 A CB -0.314 18.643 19.000 -0.071 0.000 0.779 252 A HN 0.411 nan 8.150 nan 0.000 0.475 253 A N -2.966 119.840 122.820 -0.024 0.000 2.066 253 A HA -0.244 4.076 4.320 -0.000 0.000 0.231 253 A C 0.748 178.319 177.584 -0.022 0.000 0.465 253 A CA 1.728 53.755 52.037 -0.018 0.000 1.110 253 A CB -2.256 16.737 19.000 -0.011 0.000 1.434 253 A HN 1.254 nan 8.150 nan 0.000 0.706 254 V N 1.649 121.545 119.914 -0.030 0.000 2.257 254 V HA 0.477 4.597 4.120 -0.000 0.000 0.269 254 V C 0.187 176.245 176.094 -0.060 0.000 1.040 254 V CA 0.239 62.516 62.300 -0.038 0.000 0.813 254 V CB 0.680 32.481 31.823 -0.036 0.000 1.065 254 V HN 0.484 nan 8.190 nan 0.000 0.457 255 T N 4.302 118.821 114.554 -0.059 0.000 2.738 255 T HA 0.615 4.965 4.350 -0.000 0.000 0.293 255 T C 0.642 175.284 174.700 -0.097 0.000 0.913 255 T CA 0.656 62.708 62.100 -0.081 0.000 1.103 255 T CB 0.583 69.417 68.868 -0.056 0.000 0.880 255 T HN 1.157 nan 8.240 nan 0.000 0.526 256 G N 2.551 111.265 108.800 -0.144 0.000 2.341 256 G HA2 0.408 4.367 3.960 -0.000 0.000 0.293 256 G HA3 0.408 4.367 3.960 -0.000 0.000 0.293 256 G C -2.012 172.775 174.900 -0.188 0.000 1.298 256 G CA -0.989 44.020 45.100 -0.152 0.000 0.868 256 G HN 0.631 nan 8.290 nan 0.000 0.540 257 I N 0.917 121.400 120.570 -0.144 0.000 2.466 257 I HA 0.625 4.795 4.170 -0.000 0.000 0.289 257 I C 0.571 176.564 176.117 -0.206 0.000 1.026 257 I CA -0.815 60.351 61.300 -0.224 0.000 1.078 257 I CB 2.050 39.891 38.000 -0.264 0.000 1.249 257 I HN 0.849 nan 8.210 nan 0.000 0.429 258 A N 6.296 128.962 122.820 -0.256 0.000 2.327 258 A HA 0.785 5.104 4.320 -0.000 0.000 0.283 258 A C -1.055 176.309 177.584 -0.366 0.000 1.127 258 A CA -0.035 51.913 52.037 -0.148 0.000 0.810 258 A CB 0.198 19.153 19.000 -0.076 0.000 1.066 258 A HN 0.539 nan 8.150 nan 0.000 0.492 259 F N 1.076 121.056 119.950 0.049 0.000 2.477 259 F HA 0.391 4.918 4.527 -0.000 0.000 0.335 259 F C -0.071 175.746 175.800 0.029 0.000 1.130 259 F CA -0.456 57.570 58.000 0.043 0.000 0.948 259 F CB 2.229 41.255 39.000 0.044 0.000 1.154 259 F HN 0.501 nan 8.300 nan 0.000 0.439 260 D N 3.142 123.636 120.400 0.156 0.000 2.454 260 D HA 0.141 4.781 4.640 -0.000 0.000 0.247 260 D C 0.442 176.788 176.300 0.077 0.000 1.129 260 D CA -0.407 53.650 54.000 0.094 0.000 0.877 260 D CB 1.152 41.982 40.800 0.050 0.000 1.082 260 D HN 0.683 nan 8.370 nan 0.000 0.537 261 K N 2.445 122.886 120.400 0.068 0.000 2.426 261 K HA 0.006 4.326 4.320 -0.000 0.000 0.193 261 K C 0.425 177.030 176.600 0.010 0.000 1.028 261 K CA -0.089 56.219 56.287 0.035 0.000 1.047 261 K CB 0.151 32.667 32.500 0.026 0.000 0.821 261 K HN -0.015 nan 8.250 nan 0.000 0.513 262 N N 2.162 120.872 118.700 0.018 0.000 3.259 262 N HA 0.018 4.758 4.740 -0.000 0.000 0.308 262 N C -1.150 174.362 175.510 0.003 0.000 1.334 262 N CA -0.051 53.004 53.050 0.009 0.000 1.202 262 N CB 0.137 38.636 38.487 0.019 0.000 1.485 262 N HN 0.228 nan 8.380 nan 0.000 0.549 263 Q N -0.116 119.673 119.800 -0.019 0.000 2.501 263 Q HA 0.734 5.073 4.340 -0.000 0.000 0.288 263 Q C -1.519 174.423 176.000 -0.098 0.000 1.051 263 Q CA -1.011 54.773 55.803 -0.032 0.000 0.788 263 Q CB 2.207 30.936 28.738 -0.015 0.000 1.469 263 Q HN 0.277 nan 8.270 nan 0.000 0.416 264 A N 1.094 123.839 122.820 -0.125 0.000 2.520 264 A HA 0.636 4.956 4.320 -0.000 0.000 0.298 264 A C -1.281 176.182 177.584 -0.203 0.000 1.051 264 A CA -0.673 51.203 52.037 -0.267 0.000 0.690 264 A CB 1.764 20.464 19.000 -0.499 0.000 1.281 264 A HN 0.597 nan 8.150 nan 0.000 0.402 265 R N 2.190 122.556 120.500 -0.223 0.000 2.229 265 R HA 0.612 4.952 4.340 -0.000 0.000 0.328 265 R C -1.538 174.641 176.300 -0.202 0.000 1.009 265 R CA -0.398 55.593 56.100 -0.182 0.000 0.864 265 R CB 0.382 30.608 30.300 -0.123 0.000 1.085 265 R HN 0.581 nan 8.270 nan 0.000 0.453 266 I N 4.011 124.350 120.570 -0.385 0.000 2.336 266 I HA 0.214 4.384 4.170 -0.000 0.000 0.292 266 I C -0.634 175.250 176.117 -0.389 0.000 0.991 266 I CA -0.458 60.570 61.300 -0.453 0.000 1.227 266 I CB 1.699 39.184 38.000 -0.857 0.000 1.366 266 I HN 0.532 nan 8.210 nan 0.000 0.466 267 N N 6.083 124.687 118.700 -0.159 0.000 2.626 267 N HA 0.259 4.999 4.740 -0.000 0.000 0.242 267 N C -0.943 174.570 175.510 0.005 0.000 1.005 267 N CA -0.400 52.618 53.050 -0.052 0.000 0.905 267 N CB 1.796 40.268 38.487 -0.024 0.000 1.128 267 N HN 0.159 nan 8.380 nan 0.000 0.512 268 V N 1.848 121.806 119.914 0.074 0.000 2.370 268 V HA 0.366 4.486 4.120 -0.000 0.000 0.257 268 V C 1.172 177.307 176.094 0.068 0.000 1.064 268 V CA -0.289 62.067 62.300 0.094 0.000 0.975 268 V CB -0.603 31.319 31.823 0.166 0.000 1.067 268 V HN 0.596 nan 8.190 nan 0.000 0.485 269 R N 2.902 123.427 120.500 0.042 0.000 2.532 269 R HA 0.714 5.054 4.340 -0.000 0.000 0.272 269 R C 1.001 177.318 176.300 0.029 0.000 1.032 269 R CA -0.206 55.913 56.100 0.032 0.000 1.089 269 R CB 0.680 30.993 30.300 0.021 0.000 1.098 269 R HN 2.058 nan 8.270 nan 0.000 0.526 270 G N 0.245 109.060 108.800 0.025 0.000 2.438 270 G HA2 0.028 3.988 3.960 -0.000 0.000 0.272 270 G HA3 0.028 3.988 3.960 -0.000 0.000 0.272 270 G C -0.442 174.471 174.900 0.022 0.000 0.991 270 G CA 0.078 45.190 45.100 0.020 0.000 1.348 270 G HN 1.451 nan 8.290 nan 0.000 0.483 271 V N 3.591 123.519 119.914 0.023 0.000 2.531 271 V HA 0.721 4.841 4.120 -0.000 0.000 0.301 271 V C -1.292 174.813 176.094 0.019 0.000 1.034 271 V CA -1.470 60.844 62.300 0.023 0.000 0.865 271 V CB 2.109 33.950 31.823 0.030 0.000 0.995 271 V HN 0.579 nan 8.190 nan 0.000 0.424 272 P HA 0.433 nan 4.420 nan 0.000 0.281 272 P C -0.699 176.610 177.300 0.015 0.000 1.264 272 P CA -0.439 62.670 63.100 0.014 0.000 0.824 272 P CB 1.298 33.006 31.700 0.012 0.000 1.092 273 D N 0.300 120.708 120.400 0.013 0.000 2.889 273 D HA 0.097 4.737 4.640 -0.000 0.000 0.243 273 D C 0.266 176.573 176.300 0.012 0.000 1.270 273 D CA 0.192 54.200 54.000 0.013 0.000 0.838 273 D CB 0.018 40.825 40.800 0.011 0.000 1.040 273 D HN 0.409 nan 8.370 nan 0.000 0.480 274 K N -0.493 119.914 120.400 0.013 0.000 2.207 274 K HA 0.638 4.958 4.320 -0.000 0.000 0.255 274 K C -2.319 174.291 176.600 0.016 0.000 0.941 274 K CA -1.294 55.001 56.287 0.012 0.000 0.825 274 K CB 0.737 33.243 32.500 0.011 0.000 1.119 274 K HN -0.339 nan 8.250 nan 0.000 0.430 275 P HA -0.228 nan 4.420 nan 0.000 0.298 275 P C 0.127 177.444 177.300 0.028 0.000 1.947 275 P CA 1.109 64.221 63.100 0.019 0.000 1.730 275 P CB 0.002 31.713 31.700 0.019 0.000 0.309 276 G N -0.134 108.688 108.800 0.036 0.000 2.819 276 G HA2 0.112 4.072 3.960 -0.000 0.000 0.272 276 G HA3 0.112 4.072 3.960 -0.000 0.000 0.272 276 G C 1.163 176.112 174.900 0.083 0.000 0.701 276 G CA 0.007 45.140 45.100 0.055 0.000 2.095 276 G HN 0.458 nan 8.290 nan 0.000 0.577 277 V N 2.386 122.331 119.914 0.052 0.000 2.427 277 V HA -0.102 4.018 4.120 -0.000 0.000 0.248 277 V C 2.917 179.031 176.094 0.033 0.000 1.051 277 V CA 2.526 64.849 62.300 0.039 0.000 1.048 277 V CB -0.332 31.506 31.823 0.025 0.000 0.666 277 V HN 0.614 nan 8.190 nan 0.000 0.456 278 A N -0.789 122.054 122.820 0.039 0.000 1.948 278 A HA -0.313 4.007 4.320 -0.000 0.000 0.220 278 A C 2.131 179.732 177.584 0.028 0.000 1.177 278 A CA 2.425 54.474 52.037 0.020 0.000 0.636 278 A CB -0.914 18.099 19.000 0.021 0.000 0.815 278 A HN 0.800 nan 8.150 nan 0.000 0.449 279 Y N 0.188 120.460 120.300 -0.046 0.000 2.163 279 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 279 Y C 2.500 178.372 175.900 -0.047 0.000 1.136 279 Y CA 2.149 60.219 58.100 -0.050 0.000 1.147 279 Y CB -0.754 37.684 38.460 -0.036 0.000 0.987 279 Y HN 0.489 nan 8.280 nan 0.000 0.509 280 Q N 0.046 119.707 119.800 -0.232 0.000 2.152 280 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 280 Q C 2.027 177.880 176.000 -0.245 0.000 0.985 280 Q CA 2.227 57.856 55.803 -0.290 0.000 0.863 280 Q CB -0.202 28.471 28.738 -0.108 0.000 0.904 280 Q HN 0.543 nan 8.270 nan 0.000 0.422 281 I N 0.510 120.983 120.570 -0.162 0.000 2.076 281 I HA -0.319 3.850 4.170 -0.000 0.000 0.237 281 I C 2.309 178.302 176.117 -0.207 0.000 1.059 281 I CA 1.569 62.791 61.300 -0.130 0.000 1.317 281 I CB -1.199 36.739 38.000 -0.103 0.000 1.037 281 I HN 0.376 nan 8.210 nan 0.000 0.398 282 L N 0.092 121.157 121.223 -0.263 0.000 2.162 282 L HA 0.074 4.414 4.340 -0.000 0.000 0.205 282 L C 2.698 179.432 176.870 -0.226 0.000 1.086 282 L CA 1.052 55.730 54.840 -0.270 0.000 0.778 282 L CB -1.219 40.710 42.059 -0.217 0.000 0.928 282 L HN 0.255 nan 8.230 nan 0.000 0.446 283 G N 0.291 108.853 108.800 -0.397 0.000 2.432 283 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 283 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 283 G C 1.780 176.519 174.900 -0.268 0.000 1.135 283 G CA 0.848 45.685 45.100 -0.439 0.000 0.767 283 G HN 0.436 nan 8.290 nan 0.000 0.550 284 A N 0.056 122.721 122.820 -0.258 0.000 1.969 284 A HA 0.153 4.473 4.320 -0.000 0.000 0.218 284 A C 2.523 180.062 177.584 -0.075 0.000 1.169 284 A CA 1.699 53.651 52.037 -0.141 0.000 0.635 284 A CB -0.308 18.622 19.000 -0.117 0.000 0.810 284 A HN 0.260 nan 8.150 nan 0.000 0.445 285 V N -0.605 119.265 119.914 -0.072 0.000 2.488 285 V HA -0.075 4.045 4.120 -0.000 0.000 0.246 285 V C 2.880 178.967 176.094 -0.012 0.000 1.046 285 V CA 1.538 63.831 62.300 -0.011 0.000 1.053 285 V CB -0.985 30.855 31.823 0.028 0.000 0.679 285 V HN 0.548 nan 8.190 nan 0.000 0.458 286 A N -0.603 122.195 122.820 -0.037 0.000 2.014 286 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 286 A C 2.008 179.589 177.584 -0.004 0.000 1.163 286 A CA 1.426 53.457 52.037 -0.011 0.000 0.652 286 A CB -0.409 18.590 19.000 -0.002 0.000 0.808 286 A HN 0.482 nan 8.150 nan 0.000 0.449 287 D N 0.193 120.581 120.400 -0.020 0.000 2.144 287 D HA -0.023 4.617 4.640 -0.000 0.000 0.200 287 D C 1.964 178.262 176.300 -0.005 0.000 0.978 287 D CA 1.310 55.304 54.000 -0.011 0.000 0.833 287 D CB -0.088 40.696 40.800 -0.026 0.000 0.961 287 D HN 0.404 nan 8.370 nan 0.000 0.470 288 A N 0.532 123.349 122.820 -0.005 0.000 2.235 288 A HA -0.091 4.229 4.320 -0.000 0.000 0.208 288 A C 0.822 178.412 177.584 0.011 0.000 1.172 288 A CA 0.161 52.199 52.037 0.003 0.000 0.786 288 A CB -0.265 18.738 19.000 0.005 0.000 0.804 288 A HN 0.217 nan 8.150 nan 0.000 0.479 289 N N -0.242 118.465 118.700 0.012 0.000 2.738 289 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 289 N C -0.703 174.822 175.510 0.026 0.000 1.047 289 N CA 0.759 53.820 53.050 0.017 0.000 0.707 289 N CB -0.968 37.528 38.487 0.015 0.000 0.937 289 N HN 0.333 nan 8.380 nan 0.000 0.545 290 I N 0.911 121.500 120.570 0.032 0.000 2.359 290 I HA 0.206 4.376 4.170 -0.000 0.000 0.294 290 I C 0.949 177.097 176.117 0.052 0.000 0.987 290 I CA -0.499 60.831 61.300 0.050 0.000 1.225 290 I CB 1.489 39.532 38.000 0.071 0.000 1.366 290 I HN 0.172 nan 8.210 nan 0.000 0.466 291 E N 6.507 126.741 120.200 0.056 0.000 2.343 291 E HA 0.440 4.790 4.350 -0.000 0.000 0.269 291 E C -1.613 175.036 176.600 0.081 0.000 1.047 291 E CA -0.222 56.210 56.400 0.053 0.000 0.874 291 E CB 1.864 31.589 29.700 0.042 0.000 1.033 291 E HN 0.341 nan 8.360 nan 0.000 0.409 292 V N 3.318 123.275 119.914 0.072 0.000 2.823 292 V HA 0.433 4.553 4.120 -0.000 0.000 0.312 292 V C -0.457 175.691 176.094 0.090 0.000 1.072 292 V CA -0.745 61.622 62.300 0.112 0.000 0.937 292 V CB 2.049 33.904 31.823 0.053 0.000 1.013 292 V HN 0.853 nan 8.190 nan 0.000 0.430 296 I N 4.859 125.484 120.570 0.092 0.000 2.689 296 I HA 0.405 4.575 4.170 -0.000 0.000 0.299 296 I C 0.240 176.395 176.117 0.063 0.000 1.059 296 I CA 0.002 61.340 61.300 0.063 0.000 1.055 296 I CB 2.200 40.233 38.000 0.055 0.000 1.243 296 I HN 0.583 nan 8.210 nan 0.000 0.425 297 Q N 2.580 122.405 119.800 0.042 0.000 2.112 297 Q HA 0.260 4.600 4.340 -0.000 0.000 0.222 297 Q C 0.329 176.346 176.000 0.028 0.000 0.798 297 Q CA -0.163 55.662 55.803 0.038 0.000 1.060 297 Q CB 0.718 29.475 28.738 0.031 0.000 1.184 297 Q HN 0.874 nan 8.270 nan 0.000 0.475 305 T N 0.905 115.469 114.554 0.017 0.000 3.033 305 T HA 0.520 4.870 4.350 -0.000 0.000 0.362 305 T C -2.434 172.282 174.700 0.028 0.000 1.723 305 T CA -0.395 61.718 62.100 0.021 0.000 1.110 305 T CB 1.309 70.188 68.868 0.019 0.000 1.515 305 T HN 0.107 nan 8.240 nan 0.000 0.484 306 D N 1.353 121.772 120.400 0.033 0.000 2.268 306 D HA 0.668 5.308 4.640 -0.000 0.000 0.249 306 D C 0.063 176.401 176.300 0.062 0.000 1.008 306 D CA 0.221 54.248 54.000 0.045 0.000 0.939 306 D CB 0.893 41.718 40.800 0.041 0.000 1.170 306 D HN 0.573 nan 8.370 nan 0.000 0.468 307 F N -0.453 119.551 119.950 0.091 0.000 2.421 307 F HA 0.626 5.153 4.527 -0.000 0.000 0.337 307 F C 0.455 176.382 175.800 0.211 0.000 1.105 307 F CA -0.793 57.290 58.000 0.138 0.000 1.049 307 F CB 1.243 40.322 39.000 0.133 0.000 1.139 307 F HN 0.239 nan 8.300 nan 0.000 0.479 308 S N 1.843 117.692 115.700 0.250 0.000 2.540 308 S HA 0.868 5.338 4.470 -0.000 0.000 0.275 308 S C -1.224 173.590 174.600 0.356 0.000 1.123 308 S CA -0.364 57.965 58.200 0.215 0.000 0.907 308 S CB 1.683 64.932 63.200 0.081 0.000 1.081 308 S HN 1.476 nan 8.310 nan 0.000 0.476 309 F N -1.214 118.749 119.950 0.022 0.000 2.877 309 F HA 0.828 5.355 4.527 -0.000 0.000 0.319 309 F C -0.656 175.158 175.800 0.024 0.000 1.174 309 F CA -1.023 56.990 58.000 0.021 0.000 0.903 309 F CB 0.704 39.718 39.000 0.022 0.000 1.357 309 F HN 0.520 nan 8.300 nan 0.000 0.472 310 T N -0.691 113.967 114.554 0.172 0.000 2.907 310 T HA 0.868 5.218 4.350 -0.000 0.000 0.292 310 T C -1.531 173.251 174.700 0.136 0.000 1.043 310 T CA -0.835 61.296 62.100 0.051 0.000 1.003 310 T CB 1.722 70.609 68.868 0.032 0.000 1.084 310 T HN 0.896 nan 8.240 nan 0.000 0.483 311 V N 2.214 122.171 119.914 0.072 0.000 3.049 311 V HA 0.557 4.677 4.120 -0.000 0.000 0.309 311 V C -2.615 173.516 176.094 0.063 0.000 1.148 311 V CA -2.365 59.999 62.300 0.107 0.000 0.990 311 V CB 2.643 34.548 31.823 0.137 0.000 1.039 311 V HN 0.825 nan 8.190 nan 0.000 0.430 312 P HA 0.218 nan 4.420 nan 0.000 0.268 312 P C 0.496 177.826 177.300 0.050 0.000 1.205 312 P CA 0.016 63.144 63.100 0.046 0.000 0.771 312 P CB 0.605 32.333 31.700 0.047 0.000 0.858 313 R N 2.853 123.367 120.500 0.024 0.000 2.117 313 R HA -0.144 4.196 4.340 -0.000 0.000 0.243 313 R C 2.132 178.478 176.300 0.078 0.000 1.143 313 R CA 2.037 58.150 56.100 0.021 0.000 0.968 313 R CB -1.087 29.203 30.300 -0.017 0.000 0.863 313 R HN 0.707 nan 8.270 nan 0.000 0.444 314 G N -0.751 108.085 108.800 0.060 0.000 2.653 314 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.212 314 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.212 314 G C 0.289 175.230 174.900 0.069 0.000 1.138 314 G CA 0.670 45.806 45.100 0.061 0.000 0.782 314 G HN 0.337 nan 8.290 nan 0.000 0.535 315 D N -1.952 118.503 120.400 0.091 0.000 2.563 315 D HA 0.100 4.739 4.640 -0.000 0.000 0.237 315 D C 0.888 177.259 176.300 0.118 0.000 1.282 315 D CA -0.553 53.498 54.000 0.085 0.000 0.816 315 D CB 0.324 41.170 40.800 0.076 0.000 1.066 315 D HN 0.310 nan 8.370 nan 0.000 0.501 316 Y N 2.107 122.406 120.300 -0.001 0.000 2.176 316 Y HA -0.051 4.499 4.550 -0.000 0.000 0.291 316 Y C 2.206 178.097 175.900 -0.014 0.000 1.122 316 Y CA 1.509 59.599 58.100 -0.015 0.000 1.128 316 Y CB 0.169 38.614 38.460 -0.026 0.000 1.005 316 Y HN -0.257 nan 8.280 nan 0.000 0.509 317 K N 0.612 120.909 120.400 -0.172 0.000 2.211 317 K HA -0.227 4.093 4.320 -0.000 0.000 0.204 317 K C 2.302 178.805 176.600 -0.161 0.000 1.047 317 K CA 1.818 57.958 56.287 -0.245 0.000 0.935 317 K CB -0.277 32.167 32.500 -0.094 0.000 0.728 317 K HN 0.589 nan 8.250 nan 0.000 0.452 318 Q N -0.865 118.888 119.800 -0.078 0.000 2.033 318 Q HA -0.094 4.246 4.340 -0.000 0.000 0.196 318 Q C 1.586 177.560 176.000 -0.042 0.000 0.970 318 Q CA 1.806 57.582 55.803 -0.045 0.000 0.828 318 Q CB 0.018 28.751 28.738 -0.008 0.000 0.895 318 Q HN 0.349 nan 8.270 nan 0.000 0.440 319 T N 2.136 116.678 114.554 -0.019 0.000 2.635 319 T HA -0.226 4.123 4.350 -0.000 0.000 0.267 319 T C 1.836 176.518 174.700 -0.030 0.000 1.040 319 T CA 1.489 63.600 62.100 0.019 0.000 1.156 319 T CB -0.488 68.430 68.868 0.084 0.000 0.863 319 T HN 0.257 nan 8.240 nan 0.000 0.430 320 L N 0.545 121.685 121.223 -0.138 0.000 2.013 320 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 320 L C 2.620 179.427 176.870 -0.105 0.000 1.073 320 L CA 1.824 56.561 54.840 -0.172 0.000 0.753 320 L CB -0.239 41.602 42.059 -0.364 0.000 0.890 320 L HN 0.171 nan 8.230 nan 0.000 0.432 321 E N -0.601 119.537 120.200 -0.103 0.000 2.072 321 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 321 E C 1.975 178.551 176.600 -0.039 0.000 0.985 321 E CA 1.098 57.458 56.400 -0.066 0.000 0.801 321 E CB -0.127 29.535 29.700 -0.063 0.000 0.750 321 E HN 0.364 nan 8.360 nan 0.000 0.452 322 I N 0.207 120.760 120.570 -0.028 0.000 2.286 322 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 322 I C 1.777 177.889 176.117 -0.009 0.000 1.115 322 I CA 1.258 62.549 61.300 -0.015 0.000 1.392 322 I CB -0.141 37.856 38.000 -0.005 0.000 1.065 322 I HN 0.139 nan 8.210 nan 0.000 0.418 323 L N -0.692 120.532 121.223 0.002 0.000 2.509 323 L HA -0.020 4.320 4.340 -0.000 0.000 0.222 323 L C 2.440 179.310 176.870 -0.001 0.000 1.123 323 L CA 0.804 55.653 54.840 0.015 0.000 0.856 323 L CB -0.533 41.561 42.059 0.059 0.000 0.985 323 L HN 0.322 nan 8.230 nan 0.000 0.456 324 S N 0.918 116.607 115.700 -0.017 0.000 2.336 324 S HA -0.170 4.300 4.470 -0.000 0.000 0.216 324 S C 1.538 176.128 174.600 -0.017 0.000 1.032 324 S CA 0.907 59.093 58.200 -0.022 0.000 0.973 324 S CB -0.370 62.808 63.200 -0.036 0.000 0.888 324 S HN 0.502 nan 8.310 nan 0.000 0.455 325 E N 0.777 120.965 120.200 -0.019 0.000 2.438 325 E HA 0.193 4.543 4.350 -0.000 0.000 0.192 325 E C 1.331 177.922 176.600 -0.015 0.000 1.110 325 E CA 0.205 56.595 56.400 -0.017 0.000 0.893 325 E CB -0.309 29.380 29.700 -0.018 0.000 0.990 325 E HN 0.575 nan 8.360 nan 0.000 0.490 326 R N 0.431 120.923 120.500 -0.014 0.000 2.590 326 R HA 0.102 4.442 4.340 -0.000 0.000 0.410 326 R C 1.248 177.542 176.300 -0.009 0.000 1.010 326 R CA 0.241 56.332 56.100 -0.015 0.000 1.155 326 R CB 0.353 30.640 30.300 -0.022 0.000 1.455 326 R HN 0.351 nan 8.270 nan 0.000 0.567 327 Q N -0.074 119.723 119.800 -0.006 0.000 2.354 327 Q HA -0.044 4.296 4.340 -0.000 0.000 0.203 327 Q C 0.335 176.335 176.000 0.000 0.000 0.933 327 Q CA 1.279 57.082 55.803 -0.000 0.000 0.901 327 Q CB 0.352 29.091 28.738 0.001 0.000 1.007 327 Q HN 0.157 nan 8.270 nan 0.000 0.495 328 D N -0.417 119.981 120.400 -0.002 0.000 2.363 328 D HA 0.103 4.742 4.640 -0.000 0.000 0.214 328 D C 1.309 177.608 176.300 -0.002 0.000 1.093 328 D CA 0.713 54.713 54.000 -0.001 0.000 0.837 328 D CB 0.484 41.283 40.800 -0.002 0.000 0.948 328 D HN 0.391 nan 8.370 nan 0.000 0.507 329 S N 0.282 115.980 115.700 -0.004 0.000 2.483 329 S HA 0.418 4.888 4.470 -0.000 0.000 0.221 329 S C 1.280 175.878 174.600 -0.003 0.000 1.030 329 S CA 0.573 58.770 58.200 -0.004 0.000 0.925 329 S CB -0.148 63.047 63.200 -0.008 0.000 0.795 329 S HN 0.357 nan 8.310 nan 0.000 0.511 330 I N 1.225 121.793 120.570 -0.003 0.000 2.525 330 I HA 0.796 4.965 4.170 -0.000 0.000 0.301 330 I C 0.750 176.870 176.117 0.006 0.000 0.992 330 I CA -0.899 60.401 61.300 -0.000 0.000 1.162 330 I CB 0.617 38.615 38.000 -0.004 0.000 1.332 330 I HN 0.274 nan 8.210 nan 0.000 0.458 331 G N 3.573 112.378 108.800 0.009 0.000 2.526 331 G HA2 0.629 4.588 3.960 -0.000 0.000 0.293 331 G HA3 0.629 4.588 3.960 -0.000 0.000 0.293 331 G C 0.169 175.078 174.900 0.014 0.000 0.882 331 G CA 0.805 45.911 45.100 0.011 0.000 1.656 331 G HN 2.221 nan 8.290 nan 0.000 0.474 332 A N 1.797 124.625 122.820 0.013 0.000 2.429 332 A HA 0.773 5.093 4.320 -0.000 0.000 0.289 332 A C 0.655 178.246 177.584 0.013 0.000 1.043 332 A CA 0.171 52.217 52.037 0.016 0.000 0.722 332 A CB 1.385 20.395 19.000 0.018 0.000 1.243 332 A HN 1.190 nan 8.150 nan 0.000 0.415 333 A N 1.602 124.430 122.820 0.014 0.000 1.861 333 A HA 0.463 4.783 4.320 -0.000 0.000 0.212 333 A C 1.413 179.003 177.584 0.009 0.000 1.199 333 A CA 1.774 53.818 52.037 0.011 0.000 0.613 333 A CB -0.345 18.662 19.000 0.011 0.000 0.846 333 A HN 1.813 nan 8.150 nan 0.000 0.446 337 G N -0.285 108.565 108.800 0.083 0.000 3.108 337 G HA2 0.618 4.578 3.960 -0.000 0.000 0.268 337 G HA3 0.618 4.578 3.960 -0.000 0.000 0.268 337 G C -1.546 173.403 174.900 0.080 0.000 1.361 337 G CA -0.572 44.613 45.100 0.143 0.000 1.047 337 G HN 0.539 nan 8.290 nan 0.000 0.540 338 D N -0.689 119.670 120.400 -0.068 0.000 2.452 338 D HA 0.189 4.829 4.640 -0.000 0.000 0.226 338 D C -0.685 175.375 176.300 -0.401 0.000 1.366 338 D CA -0.562 53.333 54.000 -0.174 0.000 0.986 338 D CB 1.284 42.022 40.800 -0.103 0.000 1.420 338 D HN 0.311 nan 8.370 nan 0.000 0.583 339 D N 1.816 121.903 120.400 -0.521 0.000 2.525 339 D HA 0.026 4.666 4.640 -0.000 0.000 0.229 339 D C 0.431 176.573 176.300 -0.263 0.000 1.202 339 D CA -0.198 53.456 54.000 -0.575 0.000 0.828 339 D CB -0.131 40.179 40.800 -0.817 0.000 1.008 339 D HN 0.231 nan 8.370 nan 0.000 0.493 340 T N -1.756 112.688 114.554 -0.183 0.000 3.313 340 T HA 0.399 4.749 4.350 -0.000 0.000 0.263 340 T C 0.300 174.947 174.700 -0.088 0.000 0.983 340 T CA -0.563 61.468 62.100 -0.115 0.000 0.963 340 T CB -0.411 68.402 68.868 -0.092 0.000 1.141 340 T HN 0.079 nan 8.240 nan 0.000 0.526 341 V N -1.388 118.471 119.914 -0.091 0.000 2.769 341 V HA 0.865 4.985 4.120 -0.000 0.000 0.312 341 V C -0.119 175.965 176.094 -0.016 0.000 1.058 341 V CA -1.396 60.876 62.300 -0.046 0.000 0.952 341 V CB 1.081 32.872 31.823 -0.053 0.000 1.019 341 V HN 0.559 nan 8.190 nan 0.000 0.445 342 C N 4.141 123.459 119.300 0.030 0.000 2.396 342 C HA 0.642 5.102 4.460 -0.000 0.000 0.321 342 C C -0.261 174.775 174.990 0.077 0.000 1.233 342 C CA -0.670 58.388 59.018 0.066 0.000 1.440 342 C CB 0.865 28.672 27.740 0.112 0.000 2.110 342 C HN 1.189 nan 8.230 nan 0.000 0.473 343 K N 4.743 125.177 120.400 0.057 0.000 2.258 343 K HA 0.623 4.943 4.320 -0.000 0.000 0.284 343 K C -0.921 175.679 176.600 0.001 0.000 1.051 343 K CA -0.317 55.988 56.287 0.031 0.000 0.923 343 K CB 0.961 33.469 32.500 0.014 0.000 1.046 343 K HN 0.680 nan 8.250 nan 0.000 0.474 344 V N 3.823 123.713 119.914 -0.039 0.000 2.435 344 V HA 0.388 4.508 4.120 -0.000 0.000 0.290 344 V C -0.512 175.481 176.094 -0.167 0.000 1.030 344 V CA -0.495 61.681 62.300 -0.208 0.000 0.881 344 V CB 1.317 33.038 31.823 -0.170 0.000 0.983 344 V HN 0.975 nan 8.190 nan 0.000 0.445 345 S N 3.425 118.985 115.700 -0.233 0.000 2.541 345 S HA 0.936 5.406 4.470 -0.000 0.000 0.271 345 S C -0.807 173.685 174.600 -0.180 0.000 1.133 345 S CA -0.387 57.723 58.200 -0.149 0.000 0.876 345 S CB 2.179 65.327 63.200 -0.087 0.000 1.105 345 S HN 1.356 nan 8.310 nan 0.000 0.470 346 A N 1.560 124.291 122.820 -0.148 0.000 2.401 346 A HA 0.810 5.130 4.320 -0.000 0.000 0.310 346 A C -0.798 176.724 177.584 -0.103 0.000 1.075 346 A CA -0.860 51.082 52.037 -0.160 0.000 0.746 346 A CB 1.570 20.433 19.000 -0.228 0.000 1.277 346 A HN 1.142 nan 8.150 nan 0.000 0.425 347 V N 1.749 121.611 119.914 -0.087 0.000 2.439 347 V HA 0.476 4.596 4.120 -0.000 0.000 0.282 347 V C 1.364 177.439 176.094 -0.031 0.000 1.039 347 V CA 0.524 62.793 62.300 -0.052 0.000 0.913 347 V CB 1.307 33.105 31.823 -0.042 0.000 0.983 347 V HN 1.158 nan 8.190 nan 0.000 0.460 348 G N 3.079 111.877 108.800 -0.003 0.000 2.880 348 G HA2 0.233 4.193 3.960 -0.000 0.000 0.209 348 G HA3 0.233 4.193 3.960 -0.000 0.000 0.209 348 G C 0.638 175.603 174.900 0.107 0.000 1.157 348 G CA 0.597 45.745 45.100 0.081 0.000 0.779 348 G HN 0.920 nan 8.290 nan 0.000 0.539 349 L N 0.667 121.913 121.223 0.039 0.000 2.534 349 L HA 0.598 4.938 4.340 -0.000 0.000 0.271 349 L C 1.129 178.022 176.870 0.039 0.000 1.178 349 L CA 0.406 55.270 54.840 0.041 0.000 0.907 349 L CB -0.946 41.119 42.059 0.010 0.000 1.164 349 L HN 1.435 nan 8.230 nan 0.000 0.482 353 S N -0.518 114.923 115.700 -0.432 0.000 2.599 353 S HA 0.501 4.971 4.470 -0.000 0.000 0.294 353 S C -0.261 173.978 174.600 -0.602 0.000 1.094 353 S CA -0.672 57.244 58.200 -0.473 0.000 0.931 353 S CB 1.239 64.336 63.200 -0.170 0.000 1.093 353 S HN 0.396 nan 8.310 nan 0.000 0.488 354 H N 1.845 120.899 119.070 -0.028 0.000 3.255 354 H HA 0.209 4.765 4.556 -0.000 0.000 0.256 354 H C 1.549 176.841 175.328 -0.059 0.000 1.049 354 H CA 0.470 56.491 56.048 -0.044 0.000 1.202 354 H CB 0.155 29.895 29.762 -0.037 0.000 1.497 354 H HN 0.373 nan 8.280 nan 0.000 0.503 355 V N 1.278 121.218 119.914 0.043 0.000 2.535 355 V HA 0.009 4.129 4.120 -0.000 0.000 0.246 355 V C 2.367 178.433 176.094 -0.048 0.000 1.045 355 V CA 1.864 64.164 62.300 0.000 0.000 1.058 355 V CB -0.521 31.317 31.823 0.025 0.000 0.689 355 V HN 0.441 nan 8.190 nan 0.000 0.461 356 G N -0.148 108.632 108.800 -0.035 0.000 2.491 356 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 356 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 356 G C 1.692 176.584 174.900 -0.012 0.000 1.180 356 G CA 1.413 46.497 45.100 -0.027 0.000 0.774 356 G HN 0.413 nan 8.290 nan 0.000 0.562 357 V N 1.561 121.479 119.914 0.007 0.000 2.287 357 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 357 V C 3.337 179.388 176.094 -0.072 0.000 1.053 357 V CA 2.244 64.580 62.300 0.060 0.000 1.027 357 V CB -0.902 30.891 31.823 -0.050 0.000 0.646 357 V HN 0.520 nan 8.190 nan 0.000 0.447 358 A N -0.115 122.564 122.820 -0.234 0.000 1.858 358 A HA -0.121 4.198 4.320 -0.000 0.000 0.216 358 A C 2.459 179.447 177.584 -0.994 0.000 1.190 358 A CA 2.145 53.809 52.037 -0.621 0.000 0.617 358 A CB -1.001 17.686 19.000 -0.520 0.000 0.827 358 A HN 0.591 nan 8.150 nan 0.000 0.443 359 A N -0.390 122.110 122.820 -0.533 0.000 1.948 359 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 359 A C 2.128 179.623 177.584 -0.149 0.000 1.177 359 A CA 2.288 54.153 52.037 -0.286 0.000 0.636 359 A CB -0.501 18.452 19.000 -0.079 0.000 0.815 359 A HN 0.577 nan 8.150 nan 0.000 0.449 360 K N -0.463 119.880 120.400 -0.094 0.000 2.002 360 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 360 K C 1.830 178.462 176.600 0.053 0.000 1.048 360 K CA 1.647 57.922 56.287 -0.020 0.000 0.930 360 K CB -0.339 32.156 32.500 -0.008 0.000 0.714 360 K HN 0.494 nan 8.250 nan 0.000 0.438 361 I N 0.677 121.295 120.570 0.080 0.000 2.194 361 I HA -0.313 3.857 4.170 -0.000 0.000 0.246 361 I C 1.908 178.161 176.117 0.227 0.000 1.093 361 I CA 1.185 62.584 61.300 0.165 0.000 1.355 361 I CB -0.312 37.722 38.000 0.057 0.000 1.046 361 I HN 0.133 nan 8.210 nan 0.000 0.413 362 F N 0.616 120.615 119.950 0.082 0.000 2.102 362 F HA -0.171 4.355 4.527 -0.000 0.000 0.298 362 F C 2.658 178.477 175.800 0.032 0.000 1.105 362 F CA 1.209 59.237 58.000 0.046 0.000 1.239 362 F CB -1.414 37.607 39.000 0.034 0.000 0.991 362 F HN 0.005 nan 8.300 nan 0.000 0.474 363 R N 0.163 120.781 120.500 0.197 0.000 2.091 363 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 363 R C 2.083 178.425 176.300 0.070 0.000 1.136 363 R CA 2.173 58.333 56.100 0.100 0.000 0.959 363 R CB -0.497 29.829 30.300 0.042 0.000 0.856 363 R HN 0.256 nan 8.270 nan 0.000 0.437 364 T N 1.653 116.252 114.554 0.074 0.000 2.622 364 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 364 T C 1.866 176.603 174.700 0.062 0.000 1.047 364 T CA 1.685 63.820 62.100 0.060 0.000 1.159 364 T CB -0.292 68.626 68.868 0.085 0.000 0.863 364 T HN 0.178 nan 8.240 nan 0.000 0.422 365 L N 0.971 122.249 121.223 0.092 0.000 2.043 365 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 365 L C 3.074 179.938 176.870 -0.010 0.000 1.075 365 L CA 1.362 56.229 54.840 0.044 0.000 0.752 365 L CB -0.821 41.281 42.059 0.073 0.000 0.891 365 L HN 0.265 nan 8.230 nan 0.000 0.432 366 A N 0.013 122.846 122.820 0.021 0.000 1.883 366 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 366 A C 2.173 179.748 177.584 -0.016 0.000 1.186 366 A CA 2.037 54.073 52.037 -0.002 0.000 0.624 366 A CB -0.558 18.457 19.000 0.025 0.000 0.822 366 A HN 0.467 nan 8.150 nan 0.000 0.444 367 E N -0.517 119.682 120.200 -0.003 0.000 2.265 367 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 367 E C 1.136 177.724 176.600 -0.020 0.000 0.996 367 E CA 0.977 57.372 56.400 -0.008 0.000 0.832 367 E CB 0.058 29.756 29.700 -0.002 0.000 0.756 367 E HN 0.507 nan 8.360 nan 0.000 0.491 368 E N -0.838 119.341 120.200 -0.035 0.000 2.476 368 E HA 0.085 4.435 4.350 -0.000 0.000 0.196 368 E C 0.925 177.464 176.600 -0.102 0.000 1.029 368 E CA 0.435 56.803 56.400 -0.053 0.000 0.896 368 E CB 0.962 30.632 29.700 -0.049 0.000 1.012 368 E HN 0.322 nan 8.360 nan 0.000 0.475 369 G N 1.931 110.670 108.800 -0.102 0.000 2.155 369 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 369 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 369 G C 0.408 175.156 174.900 -0.254 0.000 0.983 369 G CA 0.234 45.261 45.100 -0.123 0.000 0.676 369 G HN 0.313 nan 8.290 nan 0.000 0.528 370 I N 1.016 121.374 120.570 -0.353 0.000 2.436 370 I HA 0.174 4.344 4.170 -0.000 0.000 0.289 370 I C 0.590 176.555 176.117 -0.254 0.000 1.083 370 I CA -0.594 60.367 61.300 -0.564 0.000 1.372 370 I CB 0.642 38.342 38.000 -0.501 0.000 1.408 370 I HN 0.133 nan 8.210 nan 0.000 0.516 371 N N 7.016 125.606 118.700 -0.183 0.000 2.499 371 N HA 0.285 5.025 4.740 -0.000 0.000 0.281 371 N C -0.588 174.900 175.510 -0.037 0.000 1.098 371 N CA -0.476 52.532 53.050 -0.069 0.000 0.979 371 N CB 0.845 39.320 38.487 -0.020 0.000 1.121 371 N HN 0.315 nan 8.380 nan 0.000 0.466 372 I N 2.971 123.507 120.570 -0.057 0.000 2.322 372 I HA 0.128 4.298 4.170 -0.000 0.000 0.292 372 I C 1.012 177.100 176.117 -0.049 0.000 1.060 372 I CA -0.073 61.190 61.300 -0.063 0.000 1.309 372 I CB -0.082 37.824 38.000 -0.157 0.000 1.415 372 I HN 0.549 nan 8.210 nan 0.000 0.492 376 S N 2.863 118.590 115.700 0.045 0.000 2.357 376 S HA 0.556 5.026 4.470 -0.000 0.000 0.209 376 S C -0.919 173.712 174.600 0.051 0.000 0.981 376 S CA -0.107 58.119 58.200 0.043 0.000 1.106 376 S CB 0.830 64.051 63.200 0.036 0.000 1.266 376 S HN 0.859 nan 8.310 nan 0.000 0.410 377 T N 0.916 115.505 114.554 0.059 0.000 2.906 377 T HA 0.904 5.254 4.350 -0.000 0.000 0.295 377 T C -0.337 174.374 174.700 0.019 0.000 1.061 377 T CA -0.165 61.965 62.100 0.050 0.000 1.000 377 T CB 1.843 70.769 68.868 0.097 0.000 1.103 377 T HN 1.072 nan 8.240 nan 0.000 0.486 378 S N 0.283 115.973 115.700 -0.018 0.000 2.705 378 S HA 0.731 5.201 4.470 -0.000 0.000 0.280 378 S C 1.435 175.951 174.600 -0.142 0.000 1.174 378 S CA 0.023 58.188 58.200 -0.058 0.000 0.823 378 S CB 0.496 63.663 63.200 -0.054 0.000 1.162 378 S HN 1.272 nan 8.310 nan 0.000 0.487 379 E N 0.031 120.088 120.200 -0.238 0.000 2.164 379 E HA -0.198 4.152 4.350 -0.000 0.000 0.206 379 E C 2.216 178.576 176.600 -0.401 0.000 1.032 379 E CA 3.157 59.239 56.400 -0.530 0.000 0.832 379 E CB -1.835 27.631 29.700 -0.391 0.000 0.742 379 E HN 1.473 nan 8.360 nan 0.000 0.460 380 I N -1.118 119.339 120.570 -0.188 0.000 2.703 380 I HA 0.630 4.800 4.170 -0.000 0.000 0.259 380 I C 1.854 177.932 176.117 -0.065 0.000 1.151 380 I CA 2.022 63.259 61.300 -0.105 0.000 1.470 380 I CB -0.961 36.997 38.000 -0.069 0.000 1.112 380 I HN 0.816 nan 8.210 nan 0.000 0.437 381 K N -0.170 120.195 120.400 -0.058 0.000 2.527 381 K HA 0.773 5.093 4.320 -0.000 0.000 0.260 381 K C -1.173 175.410 176.600 -0.027 0.000 0.937 381 K CA -0.053 56.211 56.287 -0.039 0.000 0.826 381 K CB 1.386 33.868 32.500 -0.030 0.000 1.359 381 K HN 0.640 nan 8.250 nan 0.000 0.434 382 V N 2.855 122.753 119.914 -0.027 0.000 2.313 382 V HA 0.644 4.764 4.120 -0.000 0.000 0.278 382 V C 0.034 176.129 176.094 0.001 0.000 1.017 382 V CA -0.333 61.965 62.300 -0.003 0.000 0.823 382 V CB 0.741 32.542 31.823 -0.036 0.000 1.010 382 V HN 1.064 nan 8.190 nan 0.000 0.443 383 S N 4.896 120.616 115.700 0.033 0.000 2.526 383 S HA 0.933 5.403 4.470 -0.000 0.000 0.293 383 S C -0.720 173.916 174.600 0.059 0.000 1.092 383 S CA -0.581 57.634 58.200 0.024 0.000 0.980 383 S CB 2.197 65.400 63.200 0.004 0.000 1.048 383 S HN 1.130 nan 8.310 nan 0.000 0.483 384 V N 0.107 120.049 119.914 0.048 0.000 3.160 384 V HA 0.882 5.001 4.120 -0.000 0.000 0.310 384 V C -1.519 174.596 176.094 0.035 0.000 1.181 384 V CA -1.085 61.246 62.300 0.051 0.000 1.047 384 V CB 1.585 33.459 31.823 0.086 0.000 1.068 384 V HN 0.888 nan 8.190 nan 0.000 0.441 385 L N 2.853 124.094 121.223 0.029 0.000 2.356 385 L HA 0.814 5.154 4.340 -0.000 0.000 0.277 385 L C -0.445 176.456 176.870 0.051 0.000 0.996 385 L CA -0.215 54.645 54.840 0.033 0.000 0.822 385 L CB 1.405 43.474 42.059 0.015 0.000 1.256 385 L HN 0.888 nan 8.230 nan 0.000 0.413 386 I N -1.112 119.510 120.570 0.087 0.000 3.145 386 I HA 0.566 4.735 4.170 -0.000 0.000 0.313 386 I C -0.546 175.658 176.117 0.144 0.000 1.122 386 I CA -0.976 60.407 61.300 0.138 0.000 0.987 386 I CB 1.827 39.942 38.000 0.193 0.000 1.236 386 I HN 0.377 nan 8.210 nan 0.000 0.453 387 D N 2.689 123.213 120.400 0.207 0.000 2.458 387 D HA -0.039 4.600 4.640 -0.000 0.000 0.243 387 D C 1.115 177.429 176.300 0.023 0.000 1.146 387 D CA 0.294 54.337 54.000 0.071 0.000 0.877 387 D CB 1.267 42.054 40.800 -0.022 0.000 1.176 387 D HN 0.828 nan 8.370 nan 0.000 0.461 388 E N 3.373 123.554 120.200 -0.033 0.000 2.267 388 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 388 E C 1.378 177.926 176.600 -0.087 0.000 0.998 388 E CA 0.990 57.372 56.400 -0.030 0.000 0.830 388 E CB -0.217 29.457 29.700 -0.043 0.000 0.751 388 E HN 0.538 nan 8.360 nan 0.000 0.491 389 K N 0.250 120.519 120.400 -0.219 0.000 2.283 389 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 389 K C 0.260 176.708 176.600 -0.254 0.000 1.048 389 K CA 0.612 56.725 56.287 -0.289 0.000 0.948 389 K CB -0.326 31.927 32.500 -0.412 0.000 0.742 389 K HN 0.195 nan 8.250 nan 0.000 0.458 393 L N 1.874 123.070 121.223 -0.046 0.000 1.989 393 L HA -0.040 4.299 4.340 -0.000 0.000 0.211 393 L C 2.153 179.016 176.870 -0.011 0.000 1.071 393 L CA 2.657 57.496 54.840 -0.002 0.000 0.749 393 L CB -0.750 41.357 42.059 0.079 0.000 0.890 393 L HN 0.269 nan 8.230 nan 0.000 0.431 394 A N -1.733 121.097 122.820 0.017 0.000 1.908 394 A HA -0.246 4.073 4.320 -0.000 0.000 0.218 394 A C 2.264 179.872 177.584 0.040 0.000 1.181 394 A CA 2.494 54.592 52.037 0.101 0.000 0.627 394 A CB -1.300 17.860 19.000 0.267 0.000 0.818 394 A HN 0.549 nan 8.150 nan 0.000 0.445 395 T N -0.347 113.956 114.554 -0.417 0.000 2.684 395 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 395 T C 2.082 176.629 174.700 -0.256 0.000 1.036 395 T CA 1.759 63.473 62.100 -0.644 0.000 1.148 395 T CB -0.231 68.036 68.868 -1.002 0.000 0.863 395 T HN 0.549 nan 8.240 nan 0.000 0.436 396 R N 0.705 121.091 120.500 -0.191 0.000 2.070 396 R HA -0.057 4.283 4.340 -0.000 0.000 0.233 396 R C 2.773 179.100 176.300 0.045 0.000 1.137 396 R CA 1.564 57.617 56.100 -0.079 0.000 0.945 396 R CB -0.907 29.351 30.300 -0.071 0.000 0.845 396 R HN 0.445 nan 8.270 nan 0.000 0.430 397 V N -0.880 119.068 119.914 0.057 0.000 2.515 397 V HA -0.140 3.980 4.120 -0.000 0.000 0.250 397 V C 2.010 178.197 176.094 0.156 0.000 1.058 397 V CA 1.573 63.924 62.300 0.086 0.000 1.064 397 V CB -0.687 31.174 31.823 0.063 0.000 0.675 397 V HN 0.197 nan 8.190 nan 0.000 0.461 398 L N -0.547 120.829 121.223 0.256 0.000 2.072 398 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 398 L C 2.876 180.009 176.870 0.440 0.000 1.079 398 L CA 1.843 56.916 54.840 0.388 0.000 0.752 398 L CB -0.874 41.487 42.059 0.503 0.000 0.906 398 L HN 0.363 nan 8.230 nan 0.000 0.436 399 H N -0.189 119.014 119.070 0.221 0.000 2.352 399 H HA -0.226 4.329 4.556 -0.000 0.000 0.299 399 H C 2.225 177.631 175.328 0.129 0.000 1.097 399 H CA 1.579 57.732 56.048 0.175 0.000 1.311 399 H CB 0.210 30.043 29.762 0.118 0.000 1.377 399 H HN 0.254 nan 8.280 nan 0.000 0.504 400 K N 0.886 121.413 120.400 0.211 0.000 2.026 400 K HA -0.109 4.210 4.320 -0.000 0.000 0.208 400 K C 2.453 179.081 176.600 0.047 0.000 1.048 400 K CA 1.032 57.382 56.287 0.104 0.000 0.929 400 K CB -0.076 32.464 32.500 0.067 0.000 0.713 400 K HN 0.170 nan 8.250 nan 0.000 0.439 401 A N 0.196 123.029 122.820 0.023 0.000 1.933 401 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 401 A C 1.402 178.781 177.584 -0.342 0.000 1.175 401 A CA 1.264 53.198 52.037 -0.171 0.000 0.628 401 A CB -0.417 18.445 19.000 -0.230 0.000 0.814 401 A HN 0.373 nan 8.150 nan 0.000 0.444 402 F N -0.546 119.415 119.950 0.018 0.000 2.647 402 F HA 0.218 4.744 4.527 -0.000 0.000 0.300 402 F C 0.199 175.985 175.800 -0.023 0.000 1.106 402 F CA -0.254 57.739 58.000 -0.012 0.000 1.313 402 F CB -0.617 38.367 39.000 -0.028 0.000 1.007 402 F HN 0.261 nan 8.300 nan 0.000 0.536 403 N N 1.053 119.817 118.700 0.107 0.000 2.688 403 N HA -0.204 4.535 4.740 -0.000 0.000 0.258 403 N C -0.643 174.894 175.510 0.045 0.000 1.016 403 N CA 0.248 53.338 53.050 0.067 0.000 0.747 403 N CB -1.397 37.115 38.487 0.042 0.000 0.895 403 N HN 0.121 nan 8.380 nan 0.000 0.543 404 L N 0.000 121.231 121.223 0.014 0.000 2.949 404 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 404 L CA 0.000 54.733 54.840 -0.179 0.000 0.813 404 L CB 0.000 41.990 42.059 -0.114 0.000 0.961 404 L HN 0.000 nan 8.230 nan 0.000 0.502