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 2vy1_1_A DATA FIRST_RESID 237 DATA SEQUENCE REHPFIVTEP GEVARGKKNG LDYLFHLYEQ CREFLLQVQT IAKDRGEKCP DATA SEQUENCE TKVTNQVFRY AKKSGASYIN KPKMRHYVHC YALHCLDEEA SNALRRAFKE DATA SEQUENCE RGENVGSWRQ ACYKPLVNIA CRHGWDIDAV FNAHPRLSIW YVPTKLRQLC DATA SEQUENCE HLERNNAVAA AAAL 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 237 R HA 0.000 nan 4.340 nan 0.000 0.208 237 R C 0.000 176.236 176.300 -0.106 0.000 0.893 237 R CA 0.000 56.073 56.100 -0.046 0.000 0.921 237 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 238 E N 2.402 122.538 120.200 -0.106 0.000 2.415 238 E HA 0.001 4.350 4.350 -0.001 0.000 0.262 238 E C -0.431 176.038 176.600 -0.218 0.000 1.038 238 E CA 0.309 56.587 56.400 -0.203 0.000 0.921 238 E CB 0.348 29.972 29.700 -0.127 0.000 0.950 238 E HN 0.502 nan 8.360 nan 0.000 0.438 239 H N 2.222 121.165 119.070 -0.212 0.000 2.897 239 H HA 0.057 4.612 4.556 -0.001 0.000 0.347 239 H C -1.648 173.477 175.328 -0.339 0.000 1.068 239 H CA -1.260 54.647 56.048 -0.235 0.000 1.426 239 H CB 0.084 29.698 29.762 -0.246 0.000 1.410 239 H HN 0.248 nan 8.280 nan 0.000 0.597 240 P HA -0.044 nan 4.420 nan 0.000 0.272 240 P C -0.658 176.503 177.300 -0.232 0.000 1.223 240 P CA 0.060 63.065 63.100 -0.159 0.000 0.784 240 P CB 0.644 32.331 31.700 -0.023 0.000 0.923 241 F N 1.272 121.225 119.950 0.004 0.000 2.410 241 F HA 0.325 4.852 4.527 -0.000 0.000 0.334 241 F C 1.191 176.956 175.800 -0.059 0.000 1.134 241 F CA -0.010 57.948 58.000 -0.071 0.000 1.227 241 F CB 0.142 39.058 39.000 -0.139 0.000 1.194 241 F HN 0.193 nan 8.300 nan 0.000 0.571 242 I N -1.424 119.202 120.570 0.094 0.000 2.934 242 I HA 0.607 4.776 4.170 -0.001 0.000 0.306 242 I C -1.103 174.946 176.117 -0.114 0.000 1.110 242 I CA -1.428 59.877 61.300 0.007 0.000 1.019 242 I CB 1.790 39.776 38.000 -0.023 0.000 1.227 242 I HN 0.093 nan 8.210 nan 0.000 0.434 243 V N 3.042 122.867 119.914 -0.150 0.000 2.450 243 V HA 0.235 4.354 4.120 -0.001 0.000 0.281 243 V C 0.707 176.652 176.094 -0.249 0.000 1.019 243 V CA 0.452 62.555 62.300 -0.328 0.000 1.062 243 V CB 0.034 31.715 31.823 -0.237 0.000 0.979 243 V HN 0.978 nan 8.190 nan 0.000 0.477 244 T N 1.811 116.176 114.554 -0.314 0.000 2.930 244 T HA 0.677 5.027 4.350 -0.001 0.000 0.290 244 T C -0.445 174.145 174.700 -0.183 0.000 1.052 244 T CA -0.980 61.001 62.100 -0.199 0.000 1.017 244 T CB 2.106 70.875 68.868 -0.164 0.000 1.137 244 T HN 0.776 nan 8.240 nan 0.000 0.511 245 E N 0.545 120.685 120.200 -0.101 0.000 2.280 245 E HA 0.472 4.821 4.350 -0.001 0.000 0.264 245 E C -2.738 173.839 176.600 -0.038 0.000 1.064 245 E CA -2.441 53.926 56.400 -0.056 0.000 0.900 245 E CB 0.010 29.695 29.700 -0.024 0.000 1.123 245 E HN 0.256 nan 8.360 nan 0.000 0.418 246 P HA 0.002 nan 4.420 nan 0.000 0.262 246 P C 0.583 177.893 177.300 0.017 0.000 1.182 246 P CA 1.597 64.716 63.100 0.031 0.000 0.761 246 P CB 0.480 32.219 31.700 0.065 0.000 0.795 247 G N 1.929 110.739 108.800 0.016 0.000 2.234 247 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.260 247 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.260 247 G C 0.259 175.154 174.900 -0.008 0.000 0.987 247 G CA 0.031 45.138 45.100 0.010 0.000 0.625 247 G HN 0.642 nan 8.290 nan 0.000 0.532 248 E N 0.850 121.036 120.200 -0.023 0.000 2.324 248 E HA 0.401 4.750 4.350 -0.001 0.000 0.271 248 E C 0.333 176.909 176.600 -0.040 0.000 1.028 248 E CA -0.435 55.945 56.400 -0.034 0.000 0.890 248 E CB 0.670 30.342 29.700 -0.047 0.000 1.004 248 E HN 0.168 nan 8.360 nan 0.000 0.431 249 V N 3.956 123.848 119.914 -0.037 0.000 2.461 249 V HA 0.261 4.381 4.120 -0.001 0.000 0.275 249 V C 0.494 176.553 176.094 -0.059 0.000 1.047 249 V CA -0.404 61.870 62.300 -0.044 0.000 0.955 249 V CB 0.917 32.717 31.823 -0.038 0.000 0.988 249 V HN 0.811 nan 8.190 nan 0.000 0.471 250 A N 6.104 128.879 122.820 -0.075 0.000 2.450 250 A HA 0.489 4.808 4.320 -0.001 0.000 0.255 250 A C 0.425 177.955 177.584 -0.090 0.000 1.096 250 A CA -0.269 51.716 52.037 -0.086 0.000 0.778 250 A CB 0.056 18.996 19.000 -0.101 0.000 1.031 250 A HN 0.885 nan 8.150 nan 0.000 0.494 251 R N 1.572 122.022 120.500 -0.083 0.000 2.459 251 R HA 0.570 4.910 4.340 -0.001 0.000 0.281 251 R C 1.067 177.302 176.300 -0.109 0.000 1.050 251 R CA 0.866 56.916 56.100 -0.083 0.000 1.055 251 R CB 0.803 31.064 30.300 -0.066 0.000 1.045 251 R HN 1.590 nan 8.270 nan 0.000 0.495 252 G N 1.672 110.401 108.800 -0.119 0.000 2.593 252 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.237 252 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.237 252 G C -0.692 174.055 174.900 -0.257 0.000 1.312 252 G CA -0.508 44.498 45.100 -0.157 0.000 0.896 252 G HN 0.566 nan 8.290 nan 0.000 0.574 253 K N 1.270 121.451 120.400 -0.365 0.000 3.006 253 K HA 0.247 4.567 4.320 -0.001 0.000 0.262 253 K C 0.018 176.274 176.600 -0.573 0.000 1.289 253 K CA 0.143 55.961 56.287 -0.783 0.000 1.245 253 K CB 0.067 32.095 32.500 -0.787 0.000 1.614 253 K HN 0.264 nan 8.250 nan 0.000 0.322 254 K N 0.967 121.170 120.400 -0.329 0.000 2.482 254 K HA 0.382 4.702 4.320 -0.001 0.000 0.257 254 K C -0.674 175.812 176.600 -0.189 0.000 0.969 254 K CA -0.907 55.266 56.287 -0.189 0.000 0.842 254 K CB 1.723 34.141 32.500 -0.138 0.000 1.359 254 K HN 0.067 nan 8.250 nan 0.000 0.441 255 N N -0.158 118.407 118.700 -0.225 0.000 2.319 255 N HA 0.460 5.199 4.740 -0.001 0.000 0.305 255 N C -0.193 175.306 175.510 -0.019 0.000 1.103 255 N CA -0.368 52.513 53.050 -0.283 0.000 0.815 255 N CB 2.035 40.163 38.487 -0.598 0.000 1.288 255 N HN 0.722 nan 8.380 nan 0.000 0.493 256 G N -0.124 108.672 108.800 -0.007 0.000 2.535 256 G HA2 0.408 4.367 3.960 -0.001 0.000 0.303 256 G HA3 0.408 4.367 3.960 -0.001 0.000 0.303 256 G C 1.054 175.915 174.900 -0.065 0.000 1.237 256 G CA -0.478 44.606 45.100 -0.026 0.000 0.986 256 G HN 0.468 nan 8.290 nan 0.000 0.494 257 L N -0.371 120.653 121.223 -0.331 0.000 2.240 257 L HA 0.016 4.355 4.340 -0.001 0.000 0.211 257 L C 2.050 178.454 176.870 -0.777 0.000 1.106 257 L CA 0.593 55.001 54.840 -0.720 0.000 0.793 257 L CB -0.147 41.363 42.059 -0.916 0.000 0.927 257 L HN 0.429 nan 8.230 nan 0.000 0.446 258 D N -0.404 119.791 120.400 -0.342 0.000 2.144 258 D HA -0.219 4.421 4.640 -0.001 0.000 0.200 258 D C 1.900 178.193 176.300 -0.011 0.000 0.978 258 D CA 1.197 55.112 54.000 -0.141 0.000 0.833 258 D CB -0.044 40.747 40.800 -0.016 0.000 0.961 258 D HN 0.315 nan 8.370 nan 0.000 0.470 259 Y N 1.607 121.856 120.300 -0.085 0.000 2.128 259 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 259 Y C 2.251 178.198 175.900 0.078 0.000 1.154 259 Y CA 1.128 59.253 58.100 0.042 0.000 1.149 259 Y CB -0.308 38.196 38.460 0.072 0.000 0.976 259 Y HN -0.087 nan 8.280 nan 0.000 0.505 260 L N -0.378 120.857 121.223 0.021 0.000 1.989 260 L HA -0.241 4.099 4.340 -0.001 0.000 0.211 260 L C 1.993 178.849 176.870 -0.024 0.000 1.071 260 L CA 1.980 56.649 54.840 -0.286 0.000 0.749 260 L CB -1.256 40.158 42.059 -1.076 0.000 0.890 260 L HN 0.211 nan 8.230 nan 0.000 0.431 261 F N -0.586 119.359 119.950 -0.007 0.000 2.216 261 F HA -0.179 4.348 4.527 0.001 0.000 0.300 261 F C 2.729 178.595 175.800 0.110 0.000 1.085 261 F CA 1.456 59.502 58.000 0.076 0.000 1.326 261 F CB -1.523 37.408 39.000 -0.115 0.000 1.027 261 F HN 0.413 nan 8.300 nan 0.000 0.497 262 H N 0.499 119.646 119.070 0.128 0.000 2.421 262 H HA -0.108 4.447 4.556 -0.001 0.000 0.298 262 H C 2.141 177.463 175.328 -0.011 0.000 1.087 262 H CA 1.287 57.359 56.048 0.040 0.000 1.330 262 H CB -0.103 29.623 29.762 -0.059 0.000 1.388 262 H HN 0.248 nan 8.280 nan 0.000 0.526 263 L N -0.124 121.022 121.223 -0.128 0.000 2.083 263 L HA -0.229 4.111 4.340 -0.001 0.000 0.209 263 L C 2.363 179.110 176.870 -0.205 0.000 1.083 263 L CA 1.148 55.883 54.840 -0.176 0.000 0.752 263 L CB -0.658 41.331 42.059 -0.116 0.000 0.899 263 L HN 0.279 nan 8.230 nan 0.000 0.433 264 Y N 0.193 120.373 120.300 -0.201 0.000 2.181 264 Y HA -0.200 4.350 4.550 -0.001 0.000 0.288 264 Y C 2.755 178.608 175.900 -0.077 0.000 1.146 264 Y CA 1.000 58.921 58.100 -0.299 0.000 1.164 264 Y CB -0.160 37.509 38.460 -1.318 0.000 0.982 264 Y HN 0.141 nan 8.280 nan 0.000 0.515 265 E N 0.219 120.434 120.200 0.026 0.000 2.106 265 E HA -0.208 4.142 4.350 -0.001 0.000 0.192 265 E C 1.979 178.531 176.600 -0.079 0.000 0.984 265 E CA 1.068 57.493 56.400 0.042 0.000 0.806 265 E CB -0.359 29.380 29.700 0.065 0.000 0.750 265 E HN 0.649 nan 8.360 nan 0.000 0.458 266 Q N -0.166 119.507 119.800 -0.211 0.000 2.119 266 Q HA -0.105 4.235 4.340 -0.001 0.000 0.201 266 Q C 2.366 178.310 176.000 -0.094 0.000 0.972 266 Q CA 1.170 56.831 55.803 -0.237 0.000 0.847 266 Q CB -0.234 28.393 28.738 -0.185 0.000 0.903 266 Q HN 0.274 nan 8.270 nan 0.000 0.433 267 C N 0.559 119.920 119.300 0.102 0.000 2.440 267 C HA -0.072 4.388 4.460 -0.001 0.000 0.278 267 C C 2.737 177.763 174.990 0.059 0.000 1.295 267 C CA 0.584 59.725 59.018 0.205 0.000 1.738 267 C CB -0.750 27.156 27.740 0.277 0.000 1.987 267 C HN 0.447 nan 8.230 nan 0.000 0.492 268 R N 0.635 121.170 120.500 0.059 0.000 2.081 268 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 268 R C 2.175 178.440 176.300 -0.059 0.000 1.131 268 R CA 1.866 57.960 56.100 -0.010 0.000 0.960 268 R CB -0.386 29.967 30.300 0.088 0.000 0.856 268 R HN 0.644 nan 8.270 nan 0.000 0.436 269 E N -0.453 119.685 120.200 -0.104 0.000 2.077 269 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 269 E C 1.871 178.380 176.600 -0.152 0.000 0.989 269 E CA 1.310 57.606 56.400 -0.172 0.000 0.800 269 E CB -0.167 29.361 29.700 -0.287 0.000 0.746 269 E HN 0.311 nan 8.360 nan 0.000 0.452 270 F N 0.722 120.672 119.950 0.001 0.000 2.171 270 F HA -0.163 4.364 4.527 -0.001 0.000 0.300 270 F C 2.258 177.970 175.800 -0.146 0.000 1.090 270 F CA 0.670 58.701 58.000 0.051 0.000 1.293 270 F CB -0.640 38.442 39.000 0.136 0.000 1.013 270 F HN 0.062 nan 8.300 nan 0.000 0.486 271 L N 0.181 121.392 121.223 -0.020 0.000 2.017 271 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 271 L C 2.066 178.846 176.870 -0.149 0.000 1.073 271 L CA 1.718 56.467 54.840 -0.153 0.000 0.745 271 L CB -0.950 40.977 42.059 -0.220 0.000 0.894 271 L HN 0.125 nan 8.230 nan 0.000 0.432 272 L N -0.903 120.253 121.223 -0.111 0.000 2.081 272 L HA -0.281 4.058 4.340 -0.001 0.000 0.212 272 L C 2.653 179.456 176.870 -0.111 0.000 1.080 272 L CA 1.689 56.470 54.840 -0.097 0.000 0.754 272 L CB -0.691 41.325 42.059 -0.071 0.000 0.893 272 L HN 0.442 nan 8.230 nan 0.000 0.433 273 Q N -0.796 118.928 119.800 -0.127 0.000 2.083 273 Q HA -0.137 4.202 4.340 -0.001 0.000 0.198 273 Q C 2.385 178.196 176.000 -0.316 0.000 0.969 273 Q CA 1.165 56.868 55.803 -0.166 0.000 0.838 273 Q CB -0.104 28.594 28.738 -0.067 0.000 0.900 273 Q HN 0.327 nan 8.270 nan 0.000 0.436 274 V N 1.220 120.872 119.914 -0.436 0.000 2.343 274 V HA -0.295 3.825 4.120 -0.001 0.000 0.247 274 V C 2.110 178.077 176.094 -0.213 0.000 1.051 274 V CA 1.885 63.949 62.300 -0.392 0.000 1.036 274 V CB -0.513 31.097 31.823 -0.354 0.000 0.654 274 V HN 0.385 nan 8.190 nan 0.000 0.451 275 Q N -0.554 119.144 119.800 -0.170 0.000 2.084 275 Q HA -0.189 4.151 4.340 -0.001 0.000 0.202 275 Q C 2.359 178.304 176.000 -0.091 0.000 0.978 275 Q CA 2.080 57.813 55.803 -0.115 0.000 0.844 275 Q CB -0.429 28.248 28.738 -0.101 0.000 0.898 275 Q HN 0.608 nan 8.270 nan 0.000 0.426 276 T N 1.235 115.733 114.554 -0.092 0.000 2.684 276 T HA -0.139 4.211 4.350 -0.001 0.000 0.267 276 T C 1.754 176.420 174.700 -0.058 0.000 1.036 276 T CA 1.023 63.084 62.100 -0.064 0.000 1.148 276 T CB -0.057 68.779 68.868 -0.055 0.000 0.863 276 T HN 0.143 nan 8.240 nan 0.000 0.436 277 I N 1.413 121.938 120.570 -0.076 0.000 2.286 277 I HA 0.007 4.176 4.170 -0.001 0.000 0.245 277 I C 2.905 178.992 176.117 -0.050 0.000 1.104 277 I CA 0.739 62.005 61.300 -0.056 0.000 1.397 277 I CB -1.734 36.227 38.000 -0.064 0.000 1.072 277 I HN 0.165 nan 8.210 nan 0.000 0.417 278 A N 1.191 123.972 122.820 -0.065 0.000 1.883 278 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 278 A C 2.366 179.928 177.584 -0.038 0.000 1.186 278 A CA 1.775 53.782 52.037 -0.051 0.000 0.624 278 A CB -0.549 18.415 19.000 -0.060 0.000 0.822 278 A HN 0.369 nan 8.150 nan 0.000 0.444 279 K N -0.932 119.444 120.400 -0.040 0.000 2.057 279 K HA -0.165 4.154 4.320 -0.001 0.000 0.206 279 K C 1.811 178.397 176.600 -0.023 0.000 1.050 279 K CA 1.498 57.767 56.287 -0.030 0.000 0.935 279 K CB -0.248 32.233 32.500 -0.032 0.000 0.715 279 K HN 0.551 nan 8.250 nan 0.000 0.439 280 D N 0.763 121.149 120.400 -0.023 0.000 2.144 280 D HA -0.108 4.532 4.640 -0.001 0.000 0.200 280 D C 1.516 177.808 176.300 -0.013 0.000 0.978 280 D CA 1.056 55.047 54.000 -0.016 0.000 0.833 280 D CB 0.227 41.019 40.800 -0.014 0.000 0.961 280 D HN 0.041 nan 8.370 nan 0.000 0.470 281 R N -0.989 119.502 120.500 -0.015 0.000 2.313 281 R HA 0.226 4.565 4.340 -0.001 0.000 0.199 281 R C 1.271 177.564 176.300 -0.011 0.000 0.958 281 R CA 0.548 56.641 56.100 -0.011 0.000 1.047 281 R CB 0.290 30.583 30.300 -0.011 0.000 0.955 281 R HN 0.198 nan 8.270 nan 0.000 0.481 282 G N 1.735 110.527 108.800 -0.013 0.000 2.198 282 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.260 282 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.260 282 G C -0.293 174.600 174.900 -0.012 0.000 1.025 282 G CA 0.229 45.322 45.100 -0.012 0.000 0.769 282 G HN 0.405 nan 8.290 nan 0.000 0.507 283 E N -0.003 120.187 120.200 -0.016 0.000 2.250 283 E HA 0.441 4.791 4.350 -0.001 0.000 0.265 283 E C 0.676 177.265 176.600 -0.018 0.000 1.033 283 E CA -0.816 55.574 56.400 -0.016 0.000 0.888 283 E CB 0.757 30.447 29.700 -0.018 0.000 1.151 283 E HN 0.516 nan 8.360 nan 0.000 0.412 284 K N 0.104 120.495 120.400 -0.015 0.000 2.447 284 K HA 0.075 4.394 4.320 -0.001 0.000 0.281 284 K C -0.509 176.076 176.600 -0.026 0.000 1.031 284 K CA -0.316 55.961 56.287 -0.016 0.000 1.019 284 K CB 0.367 32.861 32.500 -0.010 0.000 0.918 284 K HN 0.310 nan 8.250 nan 0.000 0.476 285 C N 6.353 125.636 119.300 -0.030 0.000 2.265 285 C HA 0.372 4.831 4.460 -0.001 0.000 0.332 285 C C -1.845 173.117 174.990 -0.047 0.000 1.248 285 C CA -1.913 57.079 59.018 -0.044 0.000 1.727 285 C CB -0.333 27.381 27.740 -0.044 0.000 2.348 285 C HN 0.814 nan 8.230 nan 0.000 0.519 286 P HA 0.165 nan 4.420 nan 0.000 0.268 286 P C 0.400 177.647 177.300 -0.087 0.000 1.205 286 P CA 0.313 63.372 63.100 -0.068 0.000 0.771 286 P CB 0.788 32.433 31.700 -0.091 0.000 0.858 287 T N -1.861 112.644 114.554 -0.082 0.000 3.044 287 T HA 0.206 4.555 4.350 -0.001 0.000 0.260 287 T C 0.551 175.154 174.700 -0.161 0.000 1.019 287 T CA -0.093 61.950 62.100 -0.095 0.000 0.921 287 T CB 0.233 69.070 68.868 -0.051 0.000 1.053 287 T HN 0.200 nan 8.240 nan 0.000 0.533 288 K N 1.082 121.349 120.400 -0.221 0.000 2.444 288 K HA 0.589 4.909 4.320 -0.001 0.000 0.252 288 K C -0.855 175.472 176.600 -0.456 0.000 0.993 288 K CA -0.873 55.171 56.287 -0.405 0.000 0.847 288 K CB 2.612 34.765 32.500 -0.578 0.000 1.340 288 K HN -0.046 nan 8.250 nan 0.000 0.446 289 V N 2.359 121.873 119.914 -0.666 0.000 2.529 289 V HA 0.108 4.227 4.120 -0.001 0.000 0.292 289 V C 0.745 176.596 176.094 -0.403 0.000 1.028 289 V CA 0.278 62.176 62.300 -0.670 0.000 1.074 289 V CB 0.285 31.460 31.823 -1.080 0.000 0.958 289 V HN 0.979 nan 8.190 nan 0.000 0.481 290 T N 1.028 115.420 114.554 -0.270 0.000 2.858 290 T HA 0.363 4.712 4.350 -0.001 0.000 0.285 290 T C 0.874 175.617 174.700 0.071 0.000 1.052 290 T CA -0.812 61.286 62.100 -0.002 0.000 1.009 290 T CB 1.211 70.086 68.868 0.011 0.000 1.241 290 T HN 0.288 nan 8.240 nan 0.000 0.542 291 N N 0.144 118.971 118.700 0.211 0.000 2.137 291 N HA -0.156 4.583 4.740 -0.001 0.000 0.190 291 N C 1.801 177.400 175.510 0.149 0.000 1.017 291 N CA 1.614 54.817 53.050 0.256 0.000 0.859 291 N CB -0.516 38.073 38.487 0.169 0.000 1.002 291 N HN 0.764 nan 8.380 nan 0.000 0.428 292 Q N 0.332 120.167 119.800 0.057 0.000 2.096 292 Q HA -0.106 4.233 4.340 -0.001 0.000 0.204 292 Q C 1.677 177.672 176.000 -0.008 0.000 0.982 292 Q CA 1.340 57.155 55.803 0.019 0.000 0.850 292 Q CB 0.129 28.857 28.738 -0.016 0.000 0.901 292 Q HN 0.170 nan 8.270 nan 0.000 0.422 293 V N 0.325 120.173 119.914 -0.111 0.000 2.358 293 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 293 V C 1.961 177.952 176.094 -0.171 0.000 1.047 293 V CA 1.635 63.824 62.300 -0.185 0.000 1.035 293 V CB -0.734 30.865 31.823 -0.373 0.000 0.658 293 V HN 0.319 nan 8.190 nan 0.000 0.452 294 F N 0.517 120.456 119.950 -0.017 0.000 2.134 294 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 294 F C 2.609 178.350 175.800 -0.099 0.000 1.097 294 F CA 1.451 59.419 58.000 -0.052 0.000 1.264 294 F CB -0.680 38.317 39.000 -0.005 0.000 1.001 294 F HN -0.027 nan 8.300 nan 0.000 0.479 295 R N -1.265 119.305 120.500 0.117 0.000 2.096 295 R HA -0.221 4.118 4.340 -0.001 0.000 0.235 295 R C 2.184 178.460 176.300 -0.041 0.000 1.127 295 R CA 1.628 57.747 56.100 0.033 0.000 0.968 295 R CB -0.826 29.503 30.300 0.049 0.000 0.861 295 R HN 0.332 nan 8.270 nan 0.000 0.440 296 Y N 1.092 121.294 120.300 -0.163 0.000 2.181 296 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 296 Y C 2.235 177.838 175.900 -0.494 0.000 1.146 296 Y CA 1.320 59.281 58.100 -0.231 0.000 1.164 296 Y CB -0.387 37.975 38.460 -0.164 0.000 0.982 296 Y HN 0.060 nan 8.280 nan 0.000 0.515 297 A N 0.494 122.887 122.820 -0.713 0.000 1.873 297 A HA -0.301 4.019 4.320 -0.001 0.000 0.218 297 A C 2.318 179.470 177.584 -0.721 0.000 1.193 297 A CA 2.265 53.534 52.037 -1.281 0.000 0.629 297 A CB -0.907 17.611 19.000 -0.803 0.000 0.826 297 A HN 0.541 nan 8.150 nan 0.000 0.447 298 K N -0.289 119.873 120.400 -0.397 0.000 2.057 298 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 298 K C 2.201 178.648 176.600 -0.255 0.000 1.049 298 K CA 1.839 57.968 56.287 -0.263 0.000 0.931 298 K CB -0.200 32.211 32.500 -0.147 0.000 0.714 298 K HN 0.442 nan 8.250 nan 0.000 0.440 299 K N 0.108 120.339 120.400 -0.282 0.000 2.147 299 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 299 K C 1.277 177.711 176.600 -0.276 0.000 1.049 299 K CA 1.573 57.714 56.287 -0.243 0.000 0.936 299 K CB 0.045 32.406 32.500 -0.232 0.000 0.722 299 K HN 0.052 nan 8.250 nan 0.000 0.446 300 S N -0.484 114.967 115.700 -0.415 0.000 2.650 300 S HA 0.113 4.582 4.470 -0.001 0.000 0.219 300 S C 0.868 175.391 174.600 -0.128 0.000 0.960 300 S CA 0.556 58.587 58.200 -0.283 0.000 0.925 300 S CB 0.546 63.568 63.200 -0.298 0.000 0.775 300 S HN 0.645 nan 8.310 nan 0.000 0.525 301 G N 1.096 109.807 108.800 -0.149 0.000 2.176 301 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.253 301 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.253 301 G C 0.301 175.153 174.900 -0.080 0.000 0.979 301 G CA -0.102 44.956 45.100 -0.069 0.000 0.641 301 G HN 0.796 nan 8.290 nan 0.000 0.530 302 A N 1.104 123.789 122.820 -0.226 0.000 3.168 302 A HA 0.678 4.998 4.320 -0.001 0.000 0.260 302 A C 1.834 179.004 177.584 -0.691 0.000 1.598 302 A CA 1.268 52.978 52.037 -0.545 0.000 1.285 302 A CB -0.527 18.249 19.000 -0.373 0.000 1.149 302 A HN 1.492 nan 8.150 nan 0.000 0.630 303 S N 0.304 115.776 115.700 -0.380 0.000 2.383 303 S HA -0.284 4.185 4.470 -0.001 0.000 0.229 303 S C 1.649 176.147 174.600 -0.170 0.000 1.030 303 S CA 1.617 59.697 58.200 -0.201 0.000 1.002 303 S CB -1.094 62.077 63.200 -0.050 0.000 0.829 303 S HN 0.938 nan 8.310 nan 0.000 0.467 304 Y N 1.211 121.529 120.300 0.030 0.000 2.651 304 Y HA 0.375 4.924 4.550 -0.001 0.000 0.296 304 Y C 0.712 176.653 175.900 0.068 0.000 1.150 304 Y CA -0.723 57.405 58.100 0.048 0.000 1.348 304 Y CB -1.071 37.439 38.460 0.083 0.000 0.983 304 Y HN 0.192 nan 8.280 nan 0.000 0.555 305 I N 3.097 123.538 120.570 -0.215 0.000 2.396 305 I HA 0.201 4.371 4.170 -0.001 0.000 0.292 305 I C -0.663 175.448 176.117 -0.009 0.000 0.999 305 I CA -0.492 60.790 61.300 -0.031 0.000 1.310 305 I CB 1.137 39.108 38.000 -0.048 0.000 1.404 305 I HN 0.374 nan 8.210 nan 0.000 0.496 306 N N 3.750 122.451 118.700 0.002 0.000 2.484 306 N HA 0.241 4.981 4.740 -0.001 0.000 0.269 306 N C -0.071 175.216 175.510 -0.371 0.000 1.237 306 N CA -1.080 51.886 53.050 -0.139 0.000 0.838 306 N CB 1.474 39.912 38.487 -0.081 0.000 1.593 306 N HN 0.427 nan 8.380 nan 0.000 0.485 307 K N 0.218 120.166 120.400 -0.752 0.000 2.002 307 K HA -0.004 4.315 4.320 -0.001 0.000 0.209 307 K C -0.956 175.445 176.600 -0.333 0.000 1.048 307 K CA 1.632 57.274 56.287 -1.075 0.000 0.930 307 K CB -0.865 31.078 32.500 -0.929 0.000 0.714 307 K HN 0.480 nan 8.250 nan 0.000 0.438 308 P HA -0.197 nan 4.420 nan 0.000 0.215 308 P C 0.809 178.142 177.300 0.055 0.000 1.157 308 P CA 1.488 64.570 63.100 -0.029 0.000 0.868 308 P CB -0.038 31.641 31.700 -0.035 0.000 0.788 309 K N -0.879 119.563 120.400 0.069 0.000 2.057 309 K HA -0.101 4.218 4.320 -0.001 0.000 0.207 309 K C 2.056 178.842 176.600 0.310 0.000 1.049 309 K CA 1.599 58.020 56.287 0.223 0.000 0.931 309 K CB -0.330 32.326 32.500 0.260 0.000 0.714 309 K HN -0.111 nan 8.250 nan 0.000 0.440 310 M N 0.821 120.527 119.600 0.177 0.000 2.132 310 M HA -0.098 4.382 4.480 -0.001 0.000 0.263 310 M C 1.954 178.442 176.300 0.313 0.000 1.065 310 M CA 1.443 56.833 55.300 0.150 0.000 1.122 310 M CB -0.932 31.796 32.600 0.214 0.000 1.365 310 M HN 0.093 nan 8.290 nan 0.000 0.411 311 R N -0.816 119.867 120.500 0.305 0.000 2.096 311 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 311 R C 2.117 178.578 176.300 0.269 0.000 1.127 311 R CA 1.444 57.741 56.100 0.328 0.000 0.968 311 R CB -1.477 28.989 30.300 0.276 0.000 0.861 311 R HN 0.507 nan 8.270 nan 0.000 0.440 312 H N -0.244 118.889 119.070 0.104 0.000 2.319 312 H HA -0.148 4.407 4.556 -0.001 0.000 0.299 312 H C 0.778 176.045 175.328 -0.101 0.000 1.092 312 H CA 1.827 57.843 56.048 -0.055 0.000 1.302 312 H CB -0.111 29.510 29.762 -0.236 0.000 1.373 312 H HN 0.167 nan 8.280 nan 0.000 0.497 313 Y N -1.037 119.359 120.300 0.159 0.000 2.468 313 Y HA 0.118 4.667 4.550 -0.001 0.000 0.268 313 Y C 2.123 177.957 175.900 -0.110 0.000 1.177 313 Y CA 0.254 58.344 58.100 -0.016 0.000 1.265 313 Y CB 0.104 38.638 38.460 0.123 0.000 1.103 313 Y HN 0.122 nan 8.280 nan 0.000 0.522 314 V N 1.294 121.276 119.914 0.113 0.000 2.332 314 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 314 V C 2.661 178.681 176.094 -0.124 0.000 1.055 314 V CA 2.651 64.901 62.300 -0.084 0.000 1.038 314 V CB -0.408 31.492 31.823 0.128 0.000 0.651 314 V HN 0.680 nan 8.190 nan 0.000 0.450 315 H N -1.663 117.366 119.070 -0.068 0.000 2.491 315 H HA -0.126 4.429 4.556 -0.001 0.000 0.290 315 H C 2.245 177.415 175.328 -0.263 0.000 1.050 315 H CA 1.711 57.693 56.048 -0.109 0.000 1.309 315 H CB -1.130 28.554 29.762 -0.130 0.000 1.392 315 H HN 0.551 nan 8.280 nan 0.000 0.554 316 C N 0.812 119.638 119.300 -0.791 0.000 2.446 316 C HA -0.117 4.342 4.460 -0.001 0.000 0.277 316 C C 2.658 177.478 174.990 -0.284 0.000 1.275 316 C CA 0.793 59.485 59.018 -0.544 0.000 1.727 316 C CB -1.508 25.996 27.740 -0.393 0.000 2.010 316 C HN 0.610 nan 8.230 nan 0.000 0.486 317 Y N 2.559 122.550 120.300 -0.515 0.000 2.224 317 Y HA -0.075 4.475 4.550 -0.001 0.000 0.289 317 Y C 2.447 177.914 175.900 -0.723 0.000 1.146 317 Y CA 1.168 58.758 58.100 -0.849 0.000 1.182 317 Y CB -0.713 36.942 38.460 -1.341 0.000 0.983 317 Y HN 0.232 nan 8.280 nan 0.000 0.524 318 A N 0.262 122.687 122.820 -0.658 0.000 1.883 318 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 318 A C 2.216 179.433 177.584 -0.611 0.000 1.186 318 A CA 1.967 53.570 52.037 -0.722 0.000 0.624 318 A CB -1.307 17.375 19.000 -0.530 0.000 0.822 318 A HN 0.544 nan 8.150 nan 0.000 0.444 319 L N -0.912 120.053 121.223 -0.431 0.000 2.056 319 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 319 L C 2.334 178.993 176.870 -0.352 0.000 1.078 319 L CA 2.848 57.500 54.840 -0.313 0.000 0.749 319 L CB -0.877 41.054 42.059 -0.213 0.000 0.901 319 L HN 0.636 nan 8.230 nan 0.000 0.433 320 H N -1.430 117.290 119.070 -0.583 0.000 2.387 320 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 320 H C 2.203 177.166 175.328 -0.608 0.000 1.099 320 H CA 2.369 58.030 56.048 -0.645 0.000 1.315 320 H CB -0.443 28.564 29.762 -1.257 0.000 1.380 320 H HN 0.476 nan 8.280 nan 0.000 0.513 321 C N -0.383 118.390 119.300 -0.877 0.000 2.476 321 C HA 0.014 4.473 4.460 -0.001 0.000 0.278 321 C C 2.890 177.505 174.990 -0.624 0.000 1.274 321 C CA 0.793 59.252 59.018 -0.932 0.000 1.713 321 C CB -0.904 25.981 27.740 -1.425 0.000 2.039 321 C HN 0.552 nan 8.230 nan 0.000 0.484 322 L N -0.375 120.527 121.223 -0.536 0.000 2.162 322 L HA 0.066 4.405 4.340 -0.001 0.000 0.205 322 L C 0.502 177.259 176.870 -0.189 0.000 1.086 322 L CA 1.220 55.881 54.840 -0.298 0.000 0.778 322 L CB -0.113 41.774 42.059 -0.287 0.000 0.928 322 L HN 0.287 nan 8.230 nan 0.000 0.446 323 D N -0.617 119.657 120.400 -0.211 0.000 2.586 323 D HA 0.036 4.675 4.640 -0.001 0.000 0.254 323 D C 0.651 176.862 176.300 -0.148 0.000 1.248 323 D CA -0.093 53.825 54.000 -0.137 0.000 0.843 323 D CB 0.806 41.553 40.800 -0.088 0.000 1.332 323 D HN 0.080 nan 8.370 nan 0.000 0.523 324 E N 1.076 121.161 120.200 -0.192 0.000 2.118 324 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 324 E C 1.067 177.630 176.600 -0.061 0.000 0.992 324 E CA 1.108 57.389 56.400 -0.199 0.000 0.804 324 E CB 0.488 30.027 29.700 -0.269 0.000 0.741 324 E HN 0.301 nan 8.360 nan 0.000 0.458 325 E N 0.208 120.381 120.200 -0.045 0.000 2.051 325 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 325 E C 1.979 178.590 176.600 0.018 0.000 0.991 325 E CA 1.155 57.552 56.400 -0.005 0.000 0.799 325 E CB -0.464 29.232 29.700 -0.008 0.000 0.748 325 E HN 0.373 nan 8.360 nan 0.000 0.449 326 A N 0.903 123.725 122.820 0.005 0.000 1.933 326 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 326 A C 2.428 180.045 177.584 0.055 0.000 1.175 326 A CA 2.010 54.062 52.037 0.025 0.000 0.628 326 A CB -0.662 18.340 19.000 0.004 0.000 0.814 326 A HN 0.263 nan 8.150 nan 0.000 0.444 327 S N 0.247 115.974 115.700 0.045 0.000 2.353 327 S HA -0.221 4.249 4.470 -0.001 0.000 0.222 327 S C 1.989 176.703 174.600 0.189 0.000 1.035 327 S CA 1.794 60.067 58.200 0.122 0.000 1.025 327 S CB -0.583 62.680 63.200 0.104 0.000 0.902 327 S HN 0.647 nan 8.310 nan 0.000 0.440 328 N N 1.910 120.697 118.700 0.145 0.000 2.104 328 N HA -0.037 4.702 4.740 -0.001 0.000 0.190 328 N C 1.885 177.465 175.510 0.116 0.000 1.024 328 N CA 1.507 54.635 53.050 0.130 0.000 0.853 328 N CB -0.993 37.551 38.487 0.094 0.000 1.008 328 N HN 0.534 nan 8.380 nan 0.000 0.424 329 A N 0.624 123.507 122.820 0.105 0.000 1.930 329 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 329 A C 2.222 179.901 177.584 0.158 0.000 1.175 329 A CA 0.874 52.975 52.037 0.107 0.000 0.627 329 A CB -0.638 18.413 19.000 0.085 0.000 0.815 329 A HN 0.226 nan 8.150 nan 0.000 0.443 330 L N -0.235 121.103 121.223 0.191 0.000 2.093 330 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 330 L C 2.439 179.521 176.870 0.353 0.000 1.085 330 L CA 1.760 56.765 54.840 0.275 0.000 0.755 330 L CB -0.528 41.658 42.059 0.212 0.000 0.904 330 L HN 0.336 nan 8.230 nan 0.000 0.435 331 R N -0.907 119.750 120.500 0.263 0.000 2.073 331 R HA -0.131 4.208 4.340 -0.001 0.000 0.234 331 R C 2.363 178.709 176.300 0.077 0.000 1.134 331 R CA 1.764 57.902 56.100 0.064 0.000 0.952 331 R CB -0.344 29.931 30.300 -0.042 0.000 0.850 331 R HN 0.346 nan 8.270 nan 0.000 0.433 332 R N 0.149 120.707 120.500 0.096 0.000 2.081 332 R HA -0.096 4.244 4.340 -0.001 0.000 0.235 332 R C 2.360 178.725 176.300 0.108 0.000 1.131 332 R CA 1.429 57.575 56.100 0.076 0.000 0.960 332 R CB -0.395 29.944 30.300 0.064 0.000 0.856 332 R HN 0.226 nan 8.270 nan 0.000 0.436 333 A N 0.555 123.480 122.820 0.174 0.000 1.902 333 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 333 A C 1.874 179.551 177.584 0.155 0.000 1.181 333 A CA 1.234 53.372 52.037 0.168 0.000 0.623 333 A CB -0.533 18.605 19.000 0.230 0.000 0.818 333 A HN 0.205 nan 8.150 nan 0.000 0.443 334 F N 0.013 120.019 119.950 0.093 0.000 2.259 334 F HA -0.007 4.519 4.527 -0.000 0.000 0.298 334 F C 2.226 178.048 175.800 0.036 0.000 1.088 334 F CA 1.529 59.590 58.000 0.102 0.000 1.358 334 F CB -0.116 39.012 39.000 0.215 0.000 1.040 334 F HN 0.216 nan 8.300 nan 0.000 0.505 335 K N 0.728 121.210 120.400 0.137 0.000 2.002 335 K HA -0.253 4.066 4.320 -0.001 0.000 0.209 335 K C 2.150 178.763 176.600 0.022 0.000 1.048 335 K CA 1.850 58.162 56.287 0.041 0.000 0.930 335 K CB -0.359 32.139 32.500 -0.003 0.000 0.714 335 K HN 0.270 nan 8.250 nan 0.000 0.438 336 E N 0.480 120.692 120.200 0.020 0.000 2.130 336 E HA -0.211 4.138 4.350 -0.001 0.000 0.196 336 E C 1.717 178.305 176.600 -0.020 0.000 0.998 336 E CA 1.208 57.608 56.400 0.000 0.000 0.806 336 E CB 0.117 29.820 29.700 0.005 0.000 0.738 336 E HN 0.285 nan 8.360 nan 0.000 0.459 337 R N -0.940 119.531 120.500 -0.047 0.000 2.313 337 R HA 0.042 4.381 4.340 -0.001 0.000 0.199 337 R C 1.164 177.434 176.300 -0.049 0.000 0.958 337 R CA 0.519 56.569 56.100 -0.083 0.000 1.047 337 R CB 0.250 30.431 30.300 -0.199 0.000 0.955 337 R HN 0.318 nan 8.270 nan 0.000 0.481 338 G N 2.123 110.915 108.800 -0.013 0.000 2.225 338 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.267 338 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.267 338 G C -0.146 174.777 174.900 0.039 0.000 1.024 338 G CA 0.115 45.222 45.100 0.011 0.000 0.784 338 G HN 0.282 nan 8.290 nan 0.000 0.507 339 E N 0.500 120.740 120.200 0.065 0.000 2.390 339 E HA 0.232 4.581 4.350 -0.001 0.000 0.261 339 E C 1.019 177.744 176.600 0.208 0.000 1.076 339 E CA 0.013 56.508 56.400 0.158 0.000 0.905 339 E CB 0.600 30.472 29.700 0.287 0.000 0.984 339 E HN 0.673 nan 8.360 nan 0.000 0.427 340 N N -0.709 118.123 118.700 0.220 0.000 2.405 340 N HA 0.019 4.758 4.740 -0.001 0.000 0.269 340 N C 0.820 176.508 175.510 0.297 0.000 1.249 340 N CA -0.557 52.618 53.050 0.209 0.000 0.974 340 N CB 0.170 38.760 38.487 0.172 0.000 1.204 340 N HN 0.116 nan 8.380 nan 0.000 0.565 341 V N -0.355 119.733 119.914 0.289 0.000 2.427 341 V HA -0.081 4.039 4.120 -0.001 0.000 0.248 341 V C 2.346 178.724 176.094 0.474 0.000 1.051 341 V CA 2.261 64.808 62.300 0.412 0.000 1.048 341 V CB -1.502 30.565 31.823 0.408 0.000 0.666 341 V HN 0.892 nan 8.190 nan 0.000 0.456 342 G N -0.144 108.874 108.800 0.363 0.000 2.440 342 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 342 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 342 G C 1.819 176.871 174.900 0.253 0.000 1.154 342 G CA 1.357 46.636 45.100 0.298 0.000 0.767 342 G HN 0.538 nan 8.290 nan 0.000 0.552 343 S N -0.285 115.593 115.700 0.296 0.000 2.357 343 S HA -0.106 4.363 4.470 -0.001 0.000 0.221 343 S C 1.799 176.560 174.600 0.268 0.000 1.031 343 S CA 1.187 59.588 58.200 0.334 0.000 0.982 343 S CB -0.440 63.018 63.200 0.429 0.000 0.853 343 S HN 0.688 nan 8.310 nan 0.000 0.458 344 W N 3.263 124.586 121.300 0.038 0.000 2.335 344 W HA -0.163 4.496 4.660 -0.001 0.000 0.311 344 W C 2.353 178.673 176.519 -0.331 0.000 1.213 344 W CA 1.647 58.702 57.345 -0.483 0.000 1.274 344 W CB -0.469 28.858 29.460 -0.221 0.000 1.148 344 W HN 0.140 nan 8.180 nan 0.000 0.498 345 R N 0.235 120.539 120.500 -0.327 0.000 2.096 345 R HA -0.288 4.052 4.340 -0.001 0.000 0.240 345 R C 2.284 178.353 176.300 -0.385 0.000 1.139 345 R CA 2.244 58.006 56.100 -0.564 0.000 0.952 345 R CB -0.745 29.468 30.300 -0.145 0.000 0.854 345 R HN 0.236 nan 8.270 nan 0.000 0.436 346 Q N 0.143 119.868 119.800 -0.125 0.000 2.124 346 Q HA -0.055 4.285 4.340 -0.001 0.000 0.202 346 Q C 1.795 177.792 176.000 -0.004 0.000 0.977 346 Q CA 2.081 57.917 55.803 0.054 0.000 0.850 346 Q CB -0.256 28.571 28.738 0.149 0.000 0.901 346 Q HN 0.494 nan 8.270 nan 0.000 0.429 347 A N -1.251 121.453 122.820 -0.192 0.000 2.121 347 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 347 A C 2.164 179.595 177.584 -0.255 0.000 1.154 347 A CA 1.132 53.052 52.037 -0.194 0.000 0.679 347 A CB -0.739 17.999 19.000 -0.437 0.000 0.795 347 A HN 0.552 nan 8.150 nan 0.000 0.458 348 C N -1.863 117.174 119.300 -0.438 0.000 2.448 348 C HA 0.010 4.469 4.460 -0.001 0.000 0.280 348 C C 2.248 177.144 174.990 -0.157 0.000 1.398 348 C CA 0.335 59.110 59.018 -0.404 0.000 1.774 348 C CB -1.668 25.656 27.740 -0.692 0.000 1.888 348 C HN 0.727 nan 8.230 nan 0.000 0.519 349 Y N 1.658 121.941 120.300 -0.029 0.000 2.114 349 Y HA -0.206 4.343 4.550 -0.002 0.000 0.284 349 Y C 2.491 178.384 175.900 -0.013 0.000 1.143 349 Y CA 1.879 59.951 58.100 -0.048 0.000 1.135 349 Y CB -0.736 37.651 38.460 -0.123 0.000 0.980 349 Y HN 0.270 nan 8.280 nan 0.000 0.499 350 K N 0.243 120.739 120.400 0.160 0.000 2.015 350 K HA -0.210 4.109 4.320 -0.001 0.000 0.216 350 K C -0.790 175.859 176.600 0.083 0.000 1.052 350 K CA 2.217 58.572 56.287 0.112 0.000 0.937 350 K CB -1.269 31.288 32.500 0.094 0.000 0.719 350 K HN 0.189 nan 8.250 nan 0.000 0.446 351 P HA -0.161 nan 4.420 nan 0.000 0.218 351 P C 1.460 178.777 177.300 0.028 0.000 1.149 351 P CA 1.313 64.430 63.100 0.028 0.000 0.817 351 P CB -0.049 31.653 31.700 0.003 0.000 0.785 352 L N -0.824 120.428 121.223 0.048 0.000 2.056 352 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 352 L C 2.708 179.636 176.870 0.097 0.000 1.078 352 L CA 1.091 55.972 54.840 0.069 0.000 0.749 352 L CB -1.068 41.061 42.059 0.115 0.000 0.901 352 L HN -0.182 nan 8.230 nan 0.000 0.433 353 V N 0.261 120.251 119.914 0.127 0.000 2.392 353 V HA -0.284 3.836 4.120 -0.001 0.000 0.249 353 V C 2.212 178.353 176.094 0.078 0.000 1.059 353 V CA 1.783 64.180 62.300 0.162 0.000 1.051 353 V CB -0.718 31.222 31.823 0.195 0.000 0.658 353 V HN 0.497 nan 8.190 nan 0.000 0.455 354 N N 0.166 118.889 118.700 0.039 0.000 2.120 354 N HA -0.056 4.683 4.740 -0.001 0.000 0.188 354 N C 1.759 177.223 175.510 -0.076 0.000 1.024 354 N CA 1.457 54.489 53.050 -0.029 0.000 0.852 354 N CB -0.316 38.172 38.487 0.002 0.000 1.003 354 N HN 0.438 nan 8.380 nan 0.000 0.424 355 I N 0.961 121.518 120.570 -0.020 0.000 2.226 355 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 355 I C 2.261 178.394 176.117 0.027 0.000 1.100 355 I CA 0.917 62.226 61.300 0.014 0.000 1.374 355 I CB -0.285 37.719 38.000 0.006 0.000 1.057 355 I HN 0.063 nan 8.210 nan 0.000 0.413 356 A N -0.101 122.704 122.820 -0.025 0.000 1.877 356 A HA -0.300 4.019 4.320 -0.001 0.000 0.216 356 A C 2.553 179.907 177.584 -0.383 0.000 1.186 356 A CA 1.891 53.900 52.037 -0.046 0.000 0.620 356 A CB -1.398 17.663 19.000 0.102 0.000 0.822 356 A HN 0.630 nan 8.150 nan 0.000 0.443 357 C N 0.185 118.996 119.300 -0.815 0.000 2.413 357 C HA -0.099 4.360 4.460 -0.001 0.000 0.277 357 C C 2.654 177.156 174.990 -0.813 0.000 1.265 357 C CA 1.314 59.366 59.018 -1.609 0.000 1.752 357 C CB -1.406 25.611 27.740 -1.206 0.000 1.998 357 C HN 0.594 nan 8.230 nan 0.000 0.489 358 R N -1.020 119.239 120.500 -0.400 0.000 2.323 358 R HA 0.018 4.358 4.340 -0.001 0.000 0.198 358 R C 0.188 176.256 176.300 -0.386 0.000 0.988 358 R CA 0.617 56.537 56.100 -0.300 0.000 1.041 358 R CB -0.290 29.892 30.300 -0.197 0.000 0.926 358 R HN 0.711 nan 8.270 nan 0.000 0.476 359 H N -1.012 117.919 119.070 -0.232 0.000 2.587 359 H HA 0.214 4.768 4.556 -0.004 0.000 0.245 359 H C 0.617 175.887 175.328 -0.097 0.000 1.238 359 H CA 0.246 56.222 56.048 -0.121 0.000 0.963 359 H CB 1.070 30.795 29.762 -0.062 0.000 1.904 359 H HN 0.293 nan 8.280 nan 0.000 0.584 360 G N 0.143 108.887 108.800 -0.094 0.000 2.225 360 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.267 360 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.267 360 G C 0.307 175.323 174.900 0.194 0.000 1.024 360 G CA 0.397 45.516 45.100 0.030 0.000 0.784 360 G HN 0.739 nan 8.290 nan 0.000 0.507 361 W N -1.968 119.384 121.300 0.087 0.000 3.520 361 W HA -0.168 4.492 4.660 -0.000 0.000 0.305 361 W C 0.497 177.061 176.519 0.076 0.000 1.150 361 W CA 0.516 57.907 57.345 0.076 0.000 0.656 361 W CB -1.591 27.903 29.460 0.057 0.000 2.198 361 W HN 0.482 nan 8.180 nan 0.000 1.417 362 D N 1.117 121.649 120.400 0.220 0.000 2.494 362 D HA 0.149 4.789 4.640 -0.001 0.000 0.217 362 D C 0.962 177.334 176.300 0.120 0.000 1.153 362 D CA -0.076 54.019 54.000 0.159 0.000 0.954 362 D CB 0.214 41.092 40.800 0.130 0.000 1.034 362 D HN 0.073 nan 8.370 nan 0.000 0.518 363 I N 2.517 123.157 120.570 0.116 0.000 2.394 363 I HA -0.168 4.001 4.170 -0.001 0.000 0.251 363 I C 1.443 177.590 176.117 0.050 0.000 1.136 363 I CA 1.220 62.571 61.300 0.086 0.000 1.425 363 I CB 0.106 38.135 38.000 0.048 0.000 1.079 363 I HN 0.236 nan 8.210 nan 0.000 0.425 364 D N 0.876 121.287 120.400 0.019 0.000 2.117 364 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 364 D C 2.195 178.558 176.300 0.104 0.000 0.987 364 D CA 1.648 55.666 54.000 0.030 0.000 0.829 364 D CB -0.185 40.632 40.800 0.029 0.000 0.961 364 D HN 0.475 nan 8.370 nan 0.000 0.460 365 A N 0.738 123.610 122.820 0.087 0.000 1.969 365 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 365 A C 2.562 180.183 177.584 0.063 0.000 1.169 365 A CA 0.882 52.966 52.037 0.079 0.000 0.635 365 A CB -0.598 18.445 19.000 0.072 0.000 0.810 365 A HN 0.123 nan 8.150 nan 0.000 0.445 366 V N -1.147 118.799 119.914 0.054 0.000 2.261 366 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 366 V C 2.298 178.474 176.094 0.136 0.000 1.047 366 V CA 2.117 64.413 62.300 -0.007 0.000 1.015 366 V CB -0.960 30.863 31.823 -0.002 0.000 0.642 366 V HN 0.539 nan 8.190 nan 0.000 0.446 367 F N 1.051 120.993 119.950 -0.012 0.000 2.102 367 F HA -0.128 4.398 4.527 -0.003 0.000 0.298 367 F C 2.382 178.216 175.800 0.058 0.000 1.105 367 F CA 1.516 59.535 58.000 0.032 0.000 1.239 367 F CB -0.834 38.212 39.000 0.077 0.000 0.991 367 F HN 0.212 nan 8.300 nan 0.000 0.474 368 N N -0.057 118.786 118.700 0.238 0.000 2.381 368 N HA -0.075 4.665 4.740 -0.001 0.000 0.182 368 N C 1.860 177.424 175.510 0.089 0.000 1.025 368 N CA 1.070 54.206 53.050 0.145 0.000 0.888 368 N CB -0.452 38.102 38.487 0.112 0.000 0.965 368 N HN 0.248 nan 8.380 nan 0.000 0.438 369 A N -0.198 122.664 122.820 0.070 0.000 2.119 369 A HA -0.082 4.238 4.320 -0.001 0.000 0.216 369 A C 0.841 178.436 177.584 0.018 0.000 1.152 369 A CA 0.501 52.556 52.037 0.029 0.000 0.708 369 A CB -0.307 18.695 19.000 0.004 0.000 0.805 369 A HN 0.253 nan 8.150 nan 0.000 0.460 370 H N -0.137 118.901 119.070 -0.054 0.000 2.552 370 H HA 0.295 4.851 4.556 0.001 0.000 0.311 370 H C -2.178 173.124 175.328 -0.044 0.000 1.071 370 H CA -2.044 53.954 56.048 -0.083 0.000 1.307 370 H CB 1.742 31.406 29.762 -0.164 0.000 1.416 370 H HN 0.001 nan 8.280 nan 0.000 0.464 371 P HA -0.090 nan 4.420 nan 0.000 0.215 371 P C 1.188 178.573 177.300 0.141 0.000 1.153 371 P CA 1.420 64.516 63.100 -0.007 0.000 0.853 371 P CB 0.335 31.976 31.700 -0.099 0.000 0.788 372 R N -1.575 119.110 120.500 0.309 0.000 2.200 372 R HA 0.074 4.414 4.340 -0.001 0.000 0.208 372 R C 1.880 178.418 176.300 0.397 0.000 1.033 372 R CA 0.365 56.672 56.100 0.345 0.000 1.000 372 R CB -0.639 29.883 30.300 0.371 0.000 0.906 372 R HN 0.143 nan 8.270 nan 0.000 0.462 373 L N 0.520 121.912 121.223 0.282 0.000 2.375 373 L HA 0.015 4.355 4.340 -0.001 0.000 0.215 373 L C 1.976 179.003 176.870 0.261 0.000 1.108 373 L CA 1.227 56.144 54.840 0.129 0.000 0.830 373 L CB -0.029 41.775 42.059 -0.425 0.000 0.959 373 L HN 0.060 nan 8.230 nan 0.000 0.457 374 S N -0.200 115.622 115.700 0.204 0.000 2.442 374 S HA -0.166 4.304 4.470 -0.001 0.000 0.236 374 S C 1.854 176.514 174.600 0.100 0.000 1.007 374 S CA 1.128 59.431 58.200 0.171 0.000 0.965 374 S CB -0.988 62.275 63.200 0.105 0.000 0.773 374 S HN 0.623 nan 8.310 nan 0.000 0.504 375 I N -3.466 117.108 120.570 0.006 0.000 3.564 375 I HA 0.371 4.541 4.170 -0.001 0.000 0.294 375 I C -0.223 175.621 176.117 -0.455 0.000 1.289 375 I CA -0.620 60.520 61.300 -0.267 0.000 1.325 375 I CB -0.321 37.439 38.000 -0.400 0.000 1.039 375 I HN 0.145 nan 8.210 nan 0.000 0.474 376 W N 0.992 122.339 121.300 0.078 0.000 2.429 376 W HA 0.486 5.145 4.660 -0.002 0.000 0.314 376 W C -0.423 176.215 176.519 0.197 0.000 1.062 376 W CA -0.730 56.694 57.345 0.133 0.000 1.211 376 W CB 0.412 30.055 29.460 0.306 0.000 1.305 376 W HN -0.153 nan 8.180 nan 0.000 0.476 377 Y N 1.809 122.357 120.300 0.412 0.000 2.702 377 Y HA 0.082 4.632 4.550 -0.001 0.000 0.336 377 Y C 0.862 176.871 175.900 0.181 0.000 1.235 377 Y CA -0.566 57.676 58.100 0.237 0.000 1.492 377 Y CB -0.156 38.415 38.460 0.186 0.000 1.308 377 Y HN 0.034 nan 8.280 nan 0.000 0.589 378 V N 6.329 126.268 119.914 0.041 0.000 2.529 378 V HA 0.044 4.163 4.120 -0.001 0.000 0.292 378 V C -1.817 174.262 176.094 -0.025 0.000 1.028 378 V CA -1.526 60.571 62.300 -0.338 0.000 1.074 378 V CB 0.007 31.501 31.823 -0.548 0.000 0.958 378 V HN 0.610 nan 8.190 nan 0.000 0.481 379 P HA 0.179 nan 4.420 nan 0.000 0.271 379 P C 1.041 178.363 177.300 0.038 0.000 1.218 379 P CA -0.128 63.043 63.100 0.118 0.000 0.780 379 P CB 0.547 32.360 31.700 0.189 0.000 0.901 380 T N 1.482 116.055 114.554 0.032 0.000 2.607 380 T HA -0.225 4.124 4.350 -0.001 0.000 0.267 380 T C 1.666 176.340 174.700 -0.044 0.000 1.049 380 T CA 2.019 64.112 62.100 -0.012 0.000 1.162 380 T CB -0.414 68.449 68.868 -0.008 0.000 0.863 380 T HN 0.441 nan 8.240 nan 0.000 0.424 381 K N 0.972 121.338 120.400 -0.057 0.000 2.063 381 K HA -0.067 4.253 4.320 -0.001 0.000 0.208 381 K C 2.068 178.536 176.600 -0.219 0.000 1.048 381 K CA 1.106 57.290 56.287 -0.172 0.000 0.928 381 K CB -0.846 31.503 32.500 -0.250 0.000 0.713 381 K HN 0.232 nan 8.250 nan 0.000 0.442 382 L N 1.067 122.240 121.223 -0.083 0.000 2.046 382 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 382 L C 2.353 179.214 176.870 -0.014 0.000 1.077 382 L CA 1.815 56.655 54.840 -0.001 0.000 0.747 382 L CB -0.639 41.503 42.059 0.138 0.000 0.896 382 L HN 0.246 nan 8.230 nan 0.000 0.432 383 R N -0.971 119.508 120.500 -0.035 0.000 2.073 383 R HA -0.191 4.148 4.340 -0.001 0.000 0.234 383 R C 2.312 178.607 176.300 -0.008 0.000 1.134 383 R CA 1.951 58.034 56.100 -0.027 0.000 0.952 383 R CB -0.213 30.052 30.300 -0.057 0.000 0.850 383 R HN 0.553 nan 8.270 nan 0.000 0.433 384 Q N 0.169 119.945 119.800 -0.041 0.000 2.096 384 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 384 Q C 2.259 178.246 176.000 -0.021 0.000 0.982 384 Q CA 1.680 57.468 55.803 -0.026 0.000 0.850 384 Q CB -0.100 28.600 28.738 -0.063 0.000 0.901 384 Q HN 0.373 nan 8.270 nan 0.000 0.422 385 L N -0.441 120.738 121.223 -0.073 0.000 2.046 385 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 385 L C 2.521 179.397 176.870 0.009 0.000 1.077 385 L CA 0.726 55.524 54.840 -0.069 0.000 0.747 385 L CB -0.426 41.553 42.059 -0.133 0.000 0.896 385 L HN 0.388 nan 8.230 nan 0.000 0.432 386 C N -1.450 117.896 119.300 0.077 0.000 2.425 386 C HA -0.196 4.263 4.460 -0.001 0.000 0.277 386 C C 2.760 177.781 174.990 0.051 0.000 1.280 386 C CA 0.679 59.811 59.018 0.190 0.000 1.744 386 C CB -1.180 26.708 27.740 0.247 0.000 1.989 386 C HN 0.541 nan 8.230 nan 0.000 0.491 387 H N -0.098 118.924 119.070 -0.080 0.000 2.363 387 H HA -0.023 4.532 4.556 -0.001 0.000 0.301 387 H C 2.224 177.420 175.328 -0.220 0.000 1.074 387 H CA 1.180 57.136 56.048 -0.152 0.000 1.354 387 H CB -0.162 29.541 29.762 -0.099 0.000 1.397 387 H HN 0.360 nan 8.280 nan 0.000 0.516 388 L N 0.813 121.915 121.223 -0.201 0.000 2.079 388 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 388 L C 2.650 179.334 176.870 -0.310 0.000 1.081 388 L CA 1.602 56.295 54.840 -0.244 0.000 0.752 388 L CB -0.132 41.851 42.059 -0.126 0.000 0.896 388 L HN 0.247 nan 8.230 nan 0.000 0.433 389 E N -0.165 119.844 120.200 -0.319 0.000 2.112 389 E HA -0.208 4.141 4.350 -0.001 0.000 0.190 389 E C 2.182 178.251 176.600 -0.885 0.000 0.979 389 E CA 0.958 57.130 56.400 -0.381 0.000 0.814 389 E CB -0.036 29.614 29.700 -0.084 0.000 0.762 389 E HN 0.274 nan 8.360 nan 0.000 0.460 390 R N 0.207 119.863 120.500 -1.405 0.000 2.096 390 R HA -0.109 4.231 4.340 -0.001 0.000 0.235 390 R C 1.637 177.452 176.300 -0.809 0.000 1.127 390 R CA 1.709 56.773 56.100 -1.726 0.000 0.968 390 R CB -0.216 29.196 30.300 -1.481 0.000 0.861 390 R HN 0.074 nan 8.270 nan 0.000 0.440 391 N N 0.909 119.232 118.700 -0.628 0.000 2.106 391 N HA -0.121 4.618 4.740 -0.001 0.000 0.188 391 N C 1.227 176.564 175.510 -0.289 0.000 1.029 391 N CA 1.401 54.198 53.050 -0.421 0.000 0.848 391 N CB -0.518 37.707 38.487 -0.437 0.000 1.007 391 N HN 0.293 nan 8.380 nan 0.000 0.423 392 N N 1.011 119.546 118.700 -0.275 0.000 2.205 392 N HA -0.089 4.650 4.740 -0.001 0.000 0.186 392 N C 1.525 176.960 175.510 -0.125 0.000 1.015 392 N CA 1.099 54.050 53.050 -0.166 0.000 0.862 392 N CB -0.375 38.034 38.487 -0.130 0.000 0.986 392 N HN 0.263 nan 8.380 nan 0.000 0.429 393 A N 0.643 123.360 122.820 -0.172 0.000 1.855 393 A HA -0.089 4.230 4.320 -0.001 0.000 0.215 393 A C 2.416 179.975 177.584 -0.042 0.000 1.191 393 A CA 1.893 53.901 52.037 -0.048 0.000 0.613 393 A CB -0.972 18.052 19.000 0.040 0.000 0.829 393 A HN 0.200 nan 8.150 nan 0.000 0.442 394 V N -2.386 117.466 119.914 -0.104 0.000 2.515 394 V HA -0.007 4.112 4.120 -0.001 0.000 0.250 394 V C 2.369 178.430 176.094 -0.055 0.000 1.058 394 V CA 1.883 64.144 62.300 -0.065 0.000 1.064 394 V CB -1.269 30.500 31.823 -0.091 0.000 0.675 394 V HN 0.521 nan 8.190 nan 0.000 0.461 395 A N 0.922 123.697 122.820 -0.075 0.000 1.835 395 A HA 0.263 4.582 4.320 -0.001 0.000 0.213 395 A C 2.551 180.114 177.584 -0.035 0.000 1.210 395 A CA 2.018 54.020 52.037 -0.057 0.000 0.605 395 A CB -1.329 17.628 19.000 -0.071 0.000 0.860 395 A HN 0.939 nan 8.150 nan 0.000 0.447 396 A N -0.212 122.589 122.820 -0.032 0.000 1.917 396 A HA 0.156 4.475 4.320 -0.001 0.000 0.219 396 A C 2.047 179.630 177.584 -0.002 0.000 1.182 396 A CA 2.047 54.076 52.037 -0.014 0.000 0.633 396 A CB -0.857 18.139 19.000 -0.007 0.000 0.819 396 A HN 1.245 nan 8.150 nan 0.000 0.448 397 A N -1.524 121.298 122.820 0.004 0.000 2.640 397 A HA 0.641 4.960 4.320 -0.001 0.000 0.282 397 A C 1.250 178.840 177.584 0.011 0.000 1.357 397 A CA 0.747 52.793 52.037 0.016 0.000 0.946 397 A CB -0.595 18.427 19.000 0.037 0.000 1.065 397 A HN 0.995 nan 8.150 nan 0.000 0.541 398 A N -1.187 121.633 122.820 0.001 0.000 2.390 398 A HA 0.591 4.911 4.320 -0.001 0.000 0.225 398 A C 1.424 179.007 177.584 -0.001 0.000 1.232 398 A CA 0.703 52.739 52.037 -0.001 0.000 0.964 398 A CB -0.044 18.951 19.000 -0.008 0.000 1.064 398 A HN 0.991 nan 8.150 nan 0.000 0.525 399 A N 0.192 123.011 122.820 -0.002 0.000 2.916 399 A HA 0.607 4.927 4.320 -0.001 0.000 0.254 399 A C 0.308 177.892 177.584 0.001 0.000 1.544 399 A CA 1.019 53.054 52.037 -0.002 0.000 1.224 399 A CB -1.585 17.413 19.000 -0.004 0.000 1.012 399 A HN 1.788 nan 8.150 nan 0.000 0.636 400 L N 0.000 121.225 121.223 0.003 0.000 2.949 400 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 400 L CA 0.000 nan 54.840 nan 0.000 0.813 400 L CB 0.000 nan 42.059 nan 0.000 0.961 400 L HN 0.000 nan 8.230 nan 0.000 0.502