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 2vy2_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 AAA 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 0.000 176.279 176.300 -0.035 0.000 0.893 237 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 237 R CB 0.000 30.308 30.300 0.013 0.000 0.687 238 E N 2.229 122.405 120.200 -0.040 0.000 2.404 238 E HA 0.030 4.378 4.350 -0.003 0.000 0.261 238 E C -0.347 176.190 176.600 -0.104 0.000 1.074 238 E CA 0.143 56.469 56.400 -0.122 0.000 0.917 238 E CB 0.379 30.041 29.700 -0.062 0.000 0.965 238 E HN 0.496 nan 8.360 nan 0.000 0.433 239 H N 1.536 120.523 119.070 -0.138 0.000 2.972 239 H HA 0.049 4.603 4.556 -0.003 0.000 0.343 239 H C -1.767 173.412 175.328 -0.249 0.000 1.054 239 H CA -1.263 54.684 56.048 -0.167 0.000 1.412 239 H CB -0.074 29.575 29.762 -0.189 0.000 1.385 239 H HN 0.194 nan 8.280 nan 0.000 0.600 240 P HA 0.028 nan 4.420 nan 0.000 0.277 240 P C -0.649 176.552 177.300 -0.166 0.000 1.240 240 P CA -0.231 62.821 63.100 -0.078 0.000 0.798 240 P CB 0.559 32.280 31.700 0.035 0.000 0.979 241 F N 1.126 121.112 119.950 0.061 0.000 2.444 241 F HA 0.330 4.856 4.527 -0.002 0.000 0.331 241 F C 1.184 176.978 175.800 -0.011 0.000 1.167 241 F CA 0.171 58.167 58.000 -0.007 0.000 1.262 241 F CB 0.074 39.023 39.000 -0.086 0.000 1.196 241 F HN 0.180 nan 8.300 nan 0.000 0.583 242 I N -1.644 119.013 120.570 0.144 0.000 2.969 242 I HA 0.601 4.769 4.170 -0.003 0.000 0.307 242 I C -1.178 174.890 176.117 -0.083 0.000 1.149 242 I CA -1.427 59.898 61.300 0.041 0.000 1.008 242 I CB 1.774 39.778 38.000 0.006 0.000 1.232 242 I HN 0.091 nan 8.210 nan 0.000 0.435 243 V N 2.850 122.686 119.914 -0.130 0.000 2.479 243 V HA 0.305 4.423 4.120 -0.003 0.000 0.281 243 V C 0.643 176.602 176.094 -0.225 0.000 1.031 243 V CA 0.462 62.578 62.300 -0.306 0.000 1.038 243 V CB 0.278 31.965 31.823 -0.227 0.000 0.981 243 V HN 0.991 nan 8.190 nan 0.000 0.478 244 T N 1.619 116.003 114.554 -0.284 0.000 2.916 244 T HA 0.671 5.020 4.350 -0.003 0.000 0.292 244 T C -0.518 174.082 174.700 -0.166 0.000 1.064 244 T CA -0.975 61.020 62.100 -0.175 0.000 1.011 244 T CB 2.160 70.944 68.868 -0.140 0.000 1.152 244 T HN 0.779 nan 8.240 nan 0.000 0.510 245 E N 0.485 120.631 120.200 -0.091 0.000 2.280 245 E HA 0.487 4.836 4.350 -0.003 0.000 0.264 245 E C -2.720 173.858 176.600 -0.037 0.000 1.064 245 E CA -2.403 53.966 56.400 -0.052 0.000 0.900 245 E CB 0.079 29.768 29.700 -0.019 0.000 1.123 245 E HN 0.255 nan 8.360 nan 0.000 0.418 246 P HA 0.010 nan 4.420 nan 0.000 0.262 246 P C 0.565 177.874 177.300 0.016 0.000 1.182 246 P CA 1.597 64.714 63.100 0.028 0.000 0.761 246 P CB 0.497 32.235 31.700 0.063 0.000 0.795 247 G N 1.881 110.690 108.800 0.014 0.000 2.234 247 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.260 247 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.260 247 G C 0.281 175.175 174.900 -0.011 0.000 0.987 247 G CA 0.055 45.160 45.100 0.008 0.000 0.625 247 G HN 0.641 nan 8.290 nan 0.000 0.532 248 E N 0.689 120.875 120.200 -0.023 0.000 2.384 248 E HA 0.401 4.749 4.350 -0.003 0.000 0.266 248 E C 0.198 176.774 176.600 -0.040 0.000 1.012 248 E CA -0.373 56.008 56.400 -0.033 0.000 0.901 248 E CB 0.709 30.384 29.700 -0.043 0.000 0.967 248 E HN 0.171 nan 8.360 nan 0.000 0.435 249 V N 3.763 123.653 119.914 -0.040 0.000 2.432 249 V HA 0.330 4.448 4.120 -0.003 0.000 0.275 249 V C 0.385 176.445 176.094 -0.057 0.000 1.043 249 V CA -0.520 61.749 62.300 -0.050 0.000 0.925 249 V CB 0.979 32.771 31.823 -0.051 0.000 0.985 249 V HN 0.807 nan 8.190 nan 0.000 0.466 250 A N 6.073 128.853 122.820 -0.066 0.000 2.401 250 A HA 0.553 4.871 4.320 -0.003 0.000 0.259 250 A C 0.366 177.903 177.584 -0.077 0.000 1.103 250 A CA -0.339 51.656 52.037 -0.069 0.000 0.789 250 A CB 0.139 19.097 19.000 -0.070 0.000 1.035 250 A HN 0.888 nan 8.150 nan 0.000 0.491 251 R N 1.650 122.107 120.500 -0.071 0.000 2.404 251 R HA 0.603 4.941 4.340 -0.003 0.000 0.291 251 R C 0.908 177.152 176.300 -0.093 0.000 1.025 251 R CA 0.607 56.663 56.100 -0.073 0.000 0.991 251 R CB 0.948 31.213 30.300 -0.059 0.000 1.053 251 R HN 1.605 nan 8.270 nan 0.000 0.479 252 G N 1.741 110.479 108.800 -0.104 0.000 2.632 252 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.224 252 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.224 252 G C -0.778 173.990 174.900 -0.219 0.000 1.341 252 G CA -0.598 44.419 45.100 -0.138 0.000 0.880 252 G HN 0.449 nan 8.290 nan 0.000 0.566 253 K N 1.425 121.626 120.400 -0.332 0.000 2.715 253 K HA 0.371 4.689 4.320 -0.003 0.000 0.248 253 K C 0.176 176.455 176.600 -0.534 0.000 1.276 253 K CA 0.442 56.291 56.287 -0.730 0.000 1.209 253 K CB 0.021 32.051 32.500 -0.784 0.000 1.509 253 K HN 0.392 nan 8.250 nan 0.000 0.261 254 K N 0.598 120.834 120.400 -0.272 0.000 2.508 254 K HA 0.405 4.724 4.320 -0.003 0.000 0.260 254 K C -0.782 175.744 176.600 -0.125 0.000 0.949 254 K CA -0.853 55.348 56.287 -0.144 0.000 0.834 254 K CB 1.848 34.283 32.500 -0.108 0.000 1.365 254 K HN 0.049 nan 8.250 nan 0.000 0.437 255 N N -0.164 118.442 118.700 -0.157 0.000 2.335 255 N HA 0.506 5.245 4.740 -0.003 0.000 0.304 255 N C -0.207 175.346 175.510 0.072 0.000 1.135 255 N CA -0.420 52.545 53.050 -0.141 0.000 0.817 255 N CB 2.100 40.401 38.487 -0.310 0.000 1.294 255 N HN 0.722 nan 8.380 nan 0.000 0.497 256 G N -0.318 108.549 108.800 0.111 0.000 2.552 256 G HA2 0.450 4.408 3.960 -0.003 0.000 0.318 256 G HA3 0.450 4.408 3.960 -0.003 0.000 0.318 256 G C 0.978 175.901 174.900 0.038 0.000 1.240 256 G CA -0.509 44.627 45.100 0.060 0.000 1.002 256 G HN 0.435 nan 8.290 nan 0.000 0.493 257 L N -0.360 120.707 121.223 -0.259 0.000 2.240 257 L HA 0.014 4.352 4.340 -0.003 0.000 0.211 257 L C 2.098 178.543 176.870 -0.709 0.000 1.106 257 L CA 0.635 55.090 54.840 -0.642 0.000 0.793 257 L CB -0.169 41.380 42.059 -0.849 0.000 0.927 257 L HN 0.427 nan 8.230 nan 0.000 0.446 258 D N -0.372 119.835 120.400 -0.322 0.000 2.178 258 D HA -0.231 4.407 4.640 -0.003 0.000 0.201 258 D C 1.898 178.204 176.300 0.011 0.000 0.980 258 D CA 1.281 55.202 54.000 -0.133 0.000 0.842 258 D CB -0.042 40.750 40.800 -0.013 0.000 0.948 258 D HN 0.302 nan 8.370 nan 0.000 0.472 259 Y N 1.577 121.844 120.300 -0.055 0.000 2.181 259 Y HA -0.182 4.367 4.550 -0.002 0.000 0.288 259 Y C 2.198 178.173 175.900 0.126 0.000 1.146 259 Y CA 0.842 58.991 58.100 0.082 0.000 1.164 259 Y CB -0.480 38.047 38.460 0.111 0.000 0.982 259 Y HN -0.103 nan 8.280 nan 0.000 0.515 260 L N -0.518 120.620 121.223 -0.142 0.000 1.990 260 L HA -0.247 4.091 4.340 -0.003 0.000 0.213 260 L C 2.098 178.912 176.870 -0.094 0.000 1.072 260 L CA 2.006 56.578 54.840 -0.446 0.000 0.755 260 L CB -1.247 40.155 42.059 -1.096 0.000 0.889 260 L HN 0.171 nan 8.230 nan 0.000 0.432 261 F N -0.529 119.378 119.950 -0.072 0.000 2.171 261 F HA -0.179 4.347 4.527 -0.001 0.000 0.300 261 F C 2.691 178.524 175.800 0.055 0.000 1.090 261 F CA 1.499 59.513 58.000 0.023 0.000 1.293 261 F CB -1.578 37.355 39.000 -0.112 0.000 1.013 261 F HN 0.393 nan 8.300 nan 0.000 0.486 262 H N 0.235 119.376 119.070 0.119 0.000 2.422 262 H HA -0.125 4.429 4.556 -0.003 0.000 0.298 262 H C 2.045 177.354 175.328 -0.032 0.000 1.098 262 H CA 1.597 57.674 56.048 0.048 0.000 1.315 262 H CB -0.308 29.467 29.762 0.021 0.000 1.382 262 H HN 0.227 nan 8.280 nan 0.000 0.523 263 L N -0.842 120.261 121.223 -0.200 0.000 2.131 263 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 263 L C 1.897 178.606 176.870 -0.268 0.000 1.092 263 L CA 1.260 55.947 54.840 -0.254 0.000 0.759 263 L CB -0.543 41.365 42.059 -0.252 0.000 0.903 263 L HN 0.363 nan 8.230 nan 0.000 0.435 264 Y N 0.136 120.278 120.300 -0.263 0.000 2.200 264 Y HA -0.194 4.355 4.550 -0.003 0.000 0.290 264 Y C 2.759 178.587 175.900 -0.121 0.000 1.137 264 Y CA 0.956 58.842 58.100 -0.356 0.000 1.163 264 Y CB -0.165 37.468 38.460 -1.379 0.000 0.988 264 Y HN 0.108 nan 8.280 nan 0.000 0.518 265 E N 0.409 120.603 120.200 -0.011 0.000 2.118 265 E HA -0.248 4.100 4.350 -0.003 0.000 0.195 265 E C 1.988 178.534 176.600 -0.089 0.000 0.992 265 E CA 1.382 57.796 56.400 0.023 0.000 0.804 265 E CB -0.432 29.294 29.700 0.043 0.000 0.741 265 E HN 0.650 nan 8.360 nan 0.000 0.458 266 Q N -0.328 119.339 119.800 -0.221 0.000 2.119 266 Q HA -0.104 4.234 4.340 -0.003 0.000 0.201 266 Q C 2.448 178.363 176.000 -0.141 0.000 0.972 266 Q CA 1.348 56.994 55.803 -0.261 0.000 0.847 266 Q CB -0.178 28.431 28.738 -0.216 0.000 0.903 266 Q HN 0.291 nan 8.270 nan 0.000 0.433 267 C N 0.227 119.572 119.300 0.074 0.000 2.440 267 C HA -0.100 4.358 4.460 -0.003 0.000 0.278 267 C C 2.662 177.672 174.990 0.034 0.000 1.295 267 C CA 0.502 59.623 59.018 0.172 0.000 1.738 267 C CB -0.873 27.009 27.740 0.237 0.000 1.987 267 C HN 0.477 nan 8.230 nan 0.000 0.492 268 R N 1.168 121.695 120.500 0.045 0.000 2.080 268 R HA -0.174 4.164 4.340 -0.003 0.000 0.236 268 R C 2.121 178.381 176.300 -0.066 0.000 1.137 268 R CA 1.858 57.949 56.100 -0.016 0.000 0.943 268 R CB -0.348 30.006 30.300 0.089 0.000 0.846 268 R HN 0.618 nan 8.270 nan 0.000 0.431 269 E N -0.434 119.699 120.200 -0.112 0.000 2.070 269 E HA -0.220 4.128 4.350 -0.003 0.000 0.197 269 E C 1.935 178.441 176.600 -0.156 0.000 1.004 269 E CA 1.630 57.924 56.400 -0.177 0.000 0.805 269 E CB -0.256 29.272 29.700 -0.288 0.000 0.744 269 E HN 0.315 nan 8.360 nan 0.000 0.451 270 F N 0.668 120.610 119.950 -0.014 0.000 2.161 270 F HA -0.178 4.347 4.527 -0.003 0.000 0.300 270 F C 2.274 177.996 175.800 -0.130 0.000 1.089 270 F CA 0.774 58.787 58.000 0.021 0.000 1.282 270 F CB -0.686 38.364 39.000 0.082 0.000 1.010 270 F HN 0.069 nan 8.300 nan 0.000 0.485 271 L N 0.135 121.350 121.223 -0.013 0.000 2.017 271 L HA -0.176 4.163 4.340 -0.003 0.000 0.208 271 L C 2.080 178.871 176.870 -0.132 0.000 1.073 271 L CA 1.692 56.451 54.840 -0.134 0.000 0.745 271 L CB -0.950 40.986 42.059 -0.205 0.000 0.894 271 L HN 0.128 nan 8.230 nan 0.000 0.432 272 L N -0.835 120.328 121.223 -0.100 0.000 2.081 272 L HA -0.284 4.054 4.340 -0.003 0.000 0.212 272 L C 2.665 179.476 176.870 -0.100 0.000 1.080 272 L CA 1.691 56.478 54.840 -0.088 0.000 0.754 272 L CB -0.644 41.376 42.059 -0.066 0.000 0.893 272 L HN 0.452 nan 8.230 nan 0.000 0.433 273 Q N -0.937 118.800 119.800 -0.106 0.000 2.172 273 Q HA -0.132 4.206 4.340 -0.003 0.000 0.200 273 Q C 2.329 178.157 176.000 -0.287 0.000 0.964 273 Q CA 1.052 56.768 55.803 -0.144 0.000 0.855 273 Q CB 0.004 28.710 28.738 -0.054 0.000 0.918 273 Q HN 0.357 nan 8.270 nan 0.000 0.444 274 V N 0.936 120.635 119.914 -0.358 0.000 2.548 274 V HA -0.235 3.883 4.120 -0.003 0.000 0.249 274 V C 2.017 177.990 176.094 -0.202 0.000 1.055 274 V CA 1.598 63.681 62.300 -0.362 0.000 1.065 274 V CB -0.350 31.270 31.823 -0.339 0.000 0.681 274 V HN 0.358 nan 8.190 nan 0.000 0.462 275 Q N -0.518 119.188 119.800 -0.157 0.000 2.079 275 Q HA -0.168 4.170 4.340 -0.003 0.000 0.200 275 Q C 2.369 178.316 176.000 -0.089 0.000 0.974 275 Q CA 1.999 57.735 55.803 -0.110 0.000 0.840 275 Q CB -0.356 28.324 28.738 -0.097 0.000 0.898 275 Q HN 0.590 nan 8.270 nan 0.000 0.430 276 T N 1.441 115.941 114.554 -0.089 0.000 2.652 276 T HA -0.148 4.201 4.350 -0.003 0.000 0.267 276 T C 1.806 176.469 174.700 -0.062 0.000 1.039 276 T CA 1.111 63.172 62.100 -0.065 0.000 1.153 276 T CB -0.102 68.732 68.868 -0.056 0.000 0.863 276 T HN 0.144 nan 8.240 nan 0.000 0.428 277 I N 1.680 122.200 120.570 -0.083 0.000 2.202 277 I HA -0.081 4.087 4.170 -0.003 0.000 0.242 277 I C 2.952 179.035 176.117 -0.057 0.000 1.091 277 I CA 1.070 62.330 61.300 -0.066 0.000 1.368 277 I CB -1.813 36.138 38.000 -0.081 0.000 1.058 277 I HN 0.180 nan 8.210 nan 0.000 0.410 278 A N 1.050 123.828 122.820 -0.070 0.000 1.908 278 A HA -0.236 4.082 4.320 -0.003 0.000 0.218 278 A C 2.391 179.951 177.584 -0.040 0.000 1.181 278 A CA 1.784 53.788 52.037 -0.054 0.000 0.627 278 A CB -0.546 18.418 19.000 -0.061 0.000 0.818 278 A HN 0.386 nan 8.150 nan 0.000 0.445 279 K N -0.925 119.450 120.400 -0.042 0.000 2.025 279 K HA -0.167 4.152 4.320 -0.003 0.000 0.207 279 K C 1.837 178.422 176.600 -0.025 0.000 1.049 279 K CA 1.507 57.774 56.287 -0.032 0.000 0.933 279 K CB -0.282 32.198 32.500 -0.033 0.000 0.714 279 K HN 0.516 nan 8.250 nan 0.000 0.438 280 D N 0.679 121.064 120.400 -0.026 0.000 2.182 280 D HA -0.127 4.512 4.640 -0.003 0.000 0.201 280 D C 1.450 177.740 176.300 -0.015 0.000 0.986 280 D CA 1.103 55.092 54.000 -0.019 0.000 0.847 280 D CB 0.212 41.001 40.800 -0.017 0.000 0.942 280 D HN 0.047 nan 8.370 nan 0.000 0.467 281 R N -0.974 119.515 120.500 -0.018 0.000 2.310 281 R HA 0.221 4.559 4.340 -0.003 0.000 0.202 281 R C 1.237 177.530 176.300 -0.013 0.000 0.933 281 R CA 0.486 56.578 56.100 -0.014 0.000 1.054 281 R CB 0.281 30.572 30.300 -0.014 0.000 0.985 281 R HN 0.156 nan 8.270 nan 0.000 0.489 282 G N 2.032 110.823 108.800 -0.015 0.000 2.341 282 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.292 282 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.292 282 G C -0.267 174.625 174.900 -0.013 0.000 1.021 282 G CA 0.519 45.611 45.100 -0.013 0.000 0.905 282 G HN 0.414 nan 8.290 nan 0.000 0.508 283 E N -0.398 119.792 120.200 -0.017 0.000 2.254 283 E HA 0.434 4.782 4.350 -0.003 0.000 0.261 283 E C 0.730 177.318 176.600 -0.019 0.000 1.051 283 E CA -0.828 55.562 56.400 -0.016 0.000 0.902 283 E CB 0.769 30.459 29.700 -0.018 0.000 1.168 283 E HN 0.519 nan 8.360 nan 0.000 0.423 284 K N -0.005 120.386 120.400 -0.015 0.000 2.412 284 K HA 0.117 4.436 4.320 -0.003 0.000 0.281 284 K C -0.643 175.941 176.600 -0.026 0.000 1.027 284 K CA -0.384 55.893 56.287 -0.017 0.000 0.989 284 K CB 0.615 33.109 32.500 -0.009 0.000 0.935 284 K HN 0.302 nan 8.250 nan 0.000 0.475 285 C N 5.960 125.242 119.300 -0.031 0.000 2.265 285 C HA 0.420 4.878 4.460 -0.003 0.000 0.332 285 C C -2.104 172.857 174.990 -0.048 0.000 1.248 285 C CA -1.865 57.126 59.018 -0.045 0.000 1.727 285 C CB -0.432 27.282 27.740 -0.043 0.000 2.348 285 C HN 0.810 nan 8.230 nan 0.000 0.519 286 P HA 0.224 nan 4.420 nan 0.000 0.271 286 P C 0.483 177.729 177.300 -0.091 0.000 1.218 286 P CA 0.154 63.212 63.100 -0.070 0.000 0.780 286 P CB 0.580 32.227 31.700 -0.088 0.000 0.901 287 T N -2.141 112.357 114.554 -0.093 0.000 3.054 287 T HA 0.235 4.583 4.350 -0.003 0.000 0.255 287 T C 0.499 175.087 174.700 -0.186 0.000 1.035 287 T CA -0.098 61.934 62.100 -0.114 0.000 0.941 287 T CB 0.132 68.955 68.868 -0.075 0.000 1.026 287 T HN 0.163 nan 8.240 nan 0.000 0.533 288 K N 0.958 121.209 120.400 -0.248 0.000 2.444 288 K HA 0.556 4.875 4.320 -0.003 0.000 0.252 288 K C -0.972 175.373 176.600 -0.425 0.000 0.993 288 K CA -0.894 55.140 56.287 -0.421 0.000 0.847 288 K CB 2.649 34.740 32.500 -0.680 0.000 1.340 288 K HN -0.086 nan 8.250 nan 0.000 0.446 289 V N 2.761 122.319 119.914 -0.594 0.000 2.421 289 V HA 0.040 4.158 4.120 -0.003 0.000 0.271 289 V C 0.784 176.719 176.094 -0.266 0.000 1.031 289 V CA 0.217 62.175 62.300 -0.570 0.000 1.032 289 V CB -0.245 30.999 31.823 -0.965 0.000 1.009 289 V HN 0.911 nan 8.190 nan 0.000 0.477 290 T N 1.314 115.771 114.554 -0.162 0.000 2.919 290 T HA 0.334 4.682 4.350 -0.003 0.000 0.282 290 T C 1.083 175.879 174.700 0.159 0.000 1.020 290 T CA -0.777 61.374 62.100 0.086 0.000 0.994 290 T CB 0.968 69.877 68.868 0.069 0.000 1.180 290 T HN 0.296 nan 8.240 nan 0.000 0.566 291 N N 0.075 118.930 118.700 0.260 0.000 2.132 291 N HA -0.162 4.576 4.740 -0.003 0.000 0.191 291 N C 1.826 177.434 175.510 0.163 0.000 1.015 291 N CA 1.527 54.743 53.050 0.278 0.000 0.864 291 N CB -0.548 38.042 38.487 0.172 0.000 1.006 291 N HN 0.762 nan 8.380 nan 0.000 0.430 292 Q N 0.314 120.158 119.800 0.073 0.000 2.061 292 Q HA -0.113 4.225 4.340 -0.003 0.000 0.204 292 Q C 1.686 177.680 176.000 -0.011 0.000 0.984 292 Q CA 1.483 57.300 55.803 0.024 0.000 0.846 292 Q CB 0.113 28.845 28.738 -0.009 0.000 0.902 292 Q HN 0.181 nan 8.270 nan 0.000 0.421 293 V N 0.341 120.190 119.914 -0.108 0.000 2.427 293 V HA -0.228 3.890 4.120 -0.003 0.000 0.248 293 V C 1.951 177.898 176.094 -0.245 0.000 1.051 293 V CA 1.623 63.800 62.300 -0.204 0.000 1.048 293 V CB -0.755 30.848 31.823 -0.366 0.000 0.666 293 V HN 0.316 nan 8.190 nan 0.000 0.456 294 F N 0.511 120.454 119.950 -0.011 0.000 2.134 294 F HA -0.108 4.418 4.527 -0.002 0.000 0.299 294 F C 2.603 178.347 175.800 -0.093 0.000 1.097 294 F CA 1.451 59.421 58.000 -0.050 0.000 1.264 294 F CB -0.642 38.354 39.000 -0.006 0.000 1.001 294 F HN -0.032 nan 8.300 nan 0.000 0.479 295 R N -1.191 119.371 120.500 0.103 0.000 2.081 295 R HA -0.219 4.120 4.340 -0.003 0.000 0.235 295 R C 2.177 178.449 176.300 -0.047 0.000 1.131 295 R CA 1.683 57.800 56.100 0.029 0.000 0.960 295 R CB -0.831 29.497 30.300 0.047 0.000 0.856 295 R HN 0.308 nan 8.270 nan 0.000 0.436 296 Y N 1.092 121.292 120.300 -0.166 0.000 2.145 296 Y HA -0.256 4.293 4.550 -0.002 0.000 0.286 296 Y C 2.256 177.865 175.900 -0.485 0.000 1.145 296 Y CA 1.443 59.401 58.100 -0.237 0.000 1.148 296 Y CB -0.413 37.938 38.460 -0.181 0.000 0.981 296 Y HN 0.076 nan 8.280 nan 0.000 0.507 297 A N 0.574 122.981 122.820 -0.687 0.000 1.892 297 A HA -0.223 4.096 4.320 -0.003 0.000 0.218 297 A C 2.303 179.477 177.584 -0.684 0.000 1.188 297 A CA 2.022 53.332 52.037 -1.211 0.000 0.631 297 A CB -0.579 17.916 19.000 -0.843 0.000 0.822 297 A HN 0.384 nan 8.150 nan 0.000 0.447 298 K N -0.325 119.849 120.400 -0.377 0.000 2.002 298 K HA -0.156 4.162 4.320 -0.003 0.000 0.209 298 K C 2.121 178.569 176.600 -0.253 0.000 1.048 298 K CA 1.653 57.791 56.287 -0.249 0.000 0.930 298 K CB -0.385 32.034 32.500 -0.136 0.000 0.714 298 K HN 0.560 nan 8.250 nan 0.000 0.438 299 K N 0.902 121.136 120.400 -0.276 0.000 2.103 299 K HA -0.079 4.239 4.320 -0.003 0.000 0.207 299 K C 1.532 177.964 176.600 -0.280 0.000 1.048 299 K CA 1.397 57.539 56.287 -0.243 0.000 0.930 299 K CB 0.051 32.411 32.500 -0.235 0.000 0.716 299 K HN -0.030 nan 8.250 nan 0.000 0.444 300 S N -0.512 114.933 115.700 -0.426 0.000 2.660 300 S HA 0.094 4.562 4.470 -0.003 0.000 0.223 300 S C 0.960 175.476 174.600 -0.140 0.000 0.963 300 S CA 0.587 58.604 58.200 -0.305 0.000 0.932 300 S CB 0.430 63.410 63.200 -0.365 0.000 0.775 300 S HN 0.637 nan 8.310 nan 0.000 0.531 301 G N 1.144 109.854 108.800 -0.150 0.000 2.179 301 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.260 301 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.260 301 G C 0.280 175.141 174.900 -0.066 0.000 0.977 301 G CA -0.120 44.940 45.100 -0.067 0.000 0.641 301 G HN 0.854 nan 8.290 nan 0.000 0.533 302 A N 1.146 123.851 122.820 -0.193 0.000 3.037 302 A HA 0.659 4.977 4.320 -0.003 0.000 0.272 302 A C 1.756 178.974 177.584 -0.609 0.000 1.723 302 A CA 1.269 53.014 52.037 -0.486 0.000 1.413 302 A CB -0.481 18.292 19.000 -0.378 0.000 1.112 302 A HN 1.530 nan 8.150 nan 0.000 0.606 303 S N 0.432 115.945 115.700 -0.311 0.000 2.428 303 S HA -0.203 4.265 4.470 -0.003 0.000 0.230 303 S C 1.461 176.000 174.600 -0.102 0.000 1.014 303 S CA 1.257 59.372 58.200 -0.142 0.000 0.957 303 S CB -0.886 62.309 63.200 -0.009 0.000 0.784 303 S HN 0.930 nan 8.310 nan 0.000 0.499 304 Y N 0.715 121.040 120.300 0.043 0.000 2.632 304 Y HA 0.521 5.069 4.550 -0.003 0.000 0.301 304 Y C 0.488 176.433 175.900 0.076 0.000 1.172 304 Y CA -0.975 57.159 58.100 0.057 0.000 1.328 304 Y CB -0.862 37.649 38.460 0.086 0.000 1.016 304 Y HN 0.162 nan 8.280 nan 0.000 0.529 305 I N 2.990 123.427 120.570 -0.221 0.000 2.392 305 I HA 0.241 4.410 4.170 -0.003 0.000 0.295 305 I C -0.823 175.297 176.117 0.006 0.000 0.985 305 I CA -0.720 60.552 61.300 -0.046 0.000 1.221 305 I CB 1.382 39.336 38.000 -0.077 0.000 1.366 305 I HN 0.384 nan 8.210 nan 0.000 0.467 306 N N 3.976 122.694 118.700 0.029 0.000 2.396 306 N HA 0.253 4.991 4.740 -0.003 0.000 0.275 306 N C -0.049 175.291 175.510 -0.285 0.000 1.218 306 N CA -1.067 51.933 53.050 -0.084 0.000 0.812 306 N CB 1.391 39.843 38.487 -0.058 0.000 1.592 306 N HN 0.419 nan 8.380 nan 0.000 0.480 307 K N 0.262 120.251 120.400 -0.685 0.000 2.026 307 K HA -0.002 4.316 4.320 -0.003 0.000 0.208 307 K C -1.033 175.364 176.600 -0.339 0.000 1.048 307 K CA 1.548 57.202 56.287 -1.056 0.000 0.929 307 K CB -0.866 30.961 32.500 -1.122 0.000 0.713 307 K HN 0.437 nan 8.250 nan 0.000 0.439 308 P HA -0.181 nan 4.420 nan 0.000 0.215 308 P C 0.763 178.083 177.300 0.033 0.000 1.153 308 P CA 1.465 64.537 63.100 -0.048 0.000 0.853 308 P CB 0.016 31.687 31.700 -0.048 0.000 0.788 309 K N -0.963 119.466 120.400 0.049 0.000 2.057 309 K HA -0.091 4.228 4.320 -0.003 0.000 0.206 309 K C 1.951 178.713 176.600 0.270 0.000 1.050 309 K CA 1.477 57.875 56.287 0.185 0.000 0.935 309 K CB -0.322 32.310 32.500 0.221 0.000 0.715 309 K HN -0.116 nan 8.250 nan 0.000 0.439 310 M N 0.778 120.469 119.600 0.151 0.000 2.132 310 M HA -0.096 4.382 4.480 -0.003 0.000 0.263 310 M C 2.007 178.486 176.300 0.300 0.000 1.065 310 M CA 1.555 56.946 55.300 0.151 0.000 1.122 310 M CB -1.033 31.706 32.600 0.230 0.000 1.365 310 M HN 0.142 nan 8.290 nan 0.000 0.411 311 R N -0.983 119.679 120.500 0.270 0.000 2.096 311 R HA -0.221 4.118 4.340 -0.003 0.000 0.240 311 R C 2.245 178.690 176.300 0.241 0.000 1.139 311 R CA 1.916 58.184 56.100 0.280 0.000 0.952 311 R CB -0.878 29.547 30.300 0.208 0.000 0.854 311 R HN 0.440 nan 8.270 nan 0.000 0.436 312 H N -0.410 118.708 119.070 0.080 0.000 2.353 312 H HA -0.172 4.382 4.556 -0.003 0.000 0.298 312 H C 0.802 176.046 175.328 -0.140 0.000 1.103 312 H CA 1.857 57.861 56.048 -0.074 0.000 1.293 312 H CB -0.023 29.602 29.762 -0.227 0.000 1.372 312 H HN 0.226 nan 8.280 nan 0.000 0.501 313 Y N -1.140 119.245 120.300 0.142 0.000 2.524 313 Y HA 0.135 4.683 4.550 -0.003 0.000 0.266 313 Y C 2.026 177.835 175.900 -0.152 0.000 1.180 313 Y CA 0.207 58.279 58.100 -0.047 0.000 1.244 313 Y CB 0.229 38.742 38.460 0.089 0.000 1.125 313 Y HN 0.115 nan 8.280 nan 0.000 0.524 314 V N 1.301 121.262 119.914 0.078 0.000 2.332 314 V HA -0.306 3.812 4.120 -0.003 0.000 0.248 314 V C 2.663 178.641 176.094 -0.194 0.000 1.055 314 V CA 2.650 64.875 62.300 -0.126 0.000 1.038 314 V CB -0.392 31.483 31.823 0.086 0.000 0.651 314 V HN 0.679 nan 8.190 nan 0.000 0.450 315 H N -1.258 117.751 119.070 -0.102 0.000 2.456 315 H HA -0.146 4.408 4.556 -0.003 0.000 0.296 315 H C 2.253 177.412 175.328 -0.282 0.000 1.079 315 H CA 1.801 57.762 56.048 -0.144 0.000 1.322 315 H CB -1.255 28.395 29.762 -0.188 0.000 1.388 315 H HN 0.567 nan 8.280 nan 0.000 0.538 316 C N 0.779 119.595 119.300 -0.806 0.000 2.446 316 C HA -0.121 4.337 4.460 -0.003 0.000 0.277 316 C C 2.662 177.461 174.990 -0.317 0.000 1.275 316 C CA 0.711 59.417 59.018 -0.521 0.000 1.727 316 C CB -1.598 25.908 27.740 -0.391 0.000 2.010 316 C HN 0.582 nan 8.230 nan 0.000 0.486 317 Y N 2.711 122.651 120.300 -0.599 0.000 2.181 317 Y HA -0.108 4.440 4.550 -0.002 0.000 0.288 317 Y C 2.493 177.944 175.900 -0.748 0.000 1.146 317 Y CA 1.209 58.741 58.100 -0.947 0.000 1.164 317 Y CB -0.801 36.814 38.460 -1.408 0.000 0.982 317 Y HN 0.235 nan 8.280 nan 0.000 0.515 318 A N 0.243 122.647 122.820 -0.694 0.000 1.892 318 A HA -0.246 4.072 4.320 -0.003 0.000 0.218 318 A C 2.232 179.454 177.584 -0.602 0.000 1.188 318 A CA 2.027 53.627 52.037 -0.728 0.000 0.631 318 A CB -1.344 17.357 19.000 -0.498 0.000 0.822 318 A HN 0.544 nan 8.150 nan 0.000 0.447 319 L N -0.897 120.075 121.223 -0.418 0.000 2.046 319 L HA -0.147 4.192 4.340 -0.003 0.000 0.208 319 L C 2.339 179.012 176.870 -0.328 0.000 1.077 319 L CA 2.888 57.550 54.840 -0.297 0.000 0.747 319 L CB -0.954 40.988 42.059 -0.195 0.000 0.896 319 L HN 0.639 nan 8.230 nan 0.000 0.432 320 H N -1.380 117.368 119.070 -0.536 0.000 2.352 320 H HA -0.197 4.358 4.556 -0.002 0.000 0.299 320 H C 2.209 177.201 175.328 -0.561 0.000 1.097 320 H CA 2.389 58.098 56.048 -0.565 0.000 1.311 320 H CB -0.445 28.677 29.762 -1.067 0.000 1.377 320 H HN 0.481 nan 8.280 nan 0.000 0.504 321 C N -0.351 118.445 119.300 -0.840 0.000 2.476 321 C HA -0.000 4.458 4.460 -0.003 0.000 0.278 321 C C 2.920 177.543 174.990 -0.612 0.000 1.274 321 C CA 0.806 59.297 59.018 -0.878 0.000 1.713 321 C CB -0.976 25.984 27.740 -1.299 0.000 2.039 321 C HN 0.549 nan 8.230 nan 0.000 0.484 322 L N -0.172 120.726 121.223 -0.541 0.000 2.156 322 L HA 0.019 4.357 4.340 -0.003 0.000 0.208 322 L C 0.439 177.196 176.870 -0.188 0.000 1.095 322 L CA 1.265 55.920 54.840 -0.307 0.000 0.770 322 L CB -0.123 41.766 42.059 -0.284 0.000 0.914 322 L HN 0.343 nan 8.230 nan 0.000 0.439 323 D N -0.883 119.392 120.400 -0.207 0.000 2.527 323 D HA 0.026 4.665 4.640 -0.003 0.000 0.242 323 D C 0.596 176.814 176.300 -0.137 0.000 1.285 323 D CA -0.119 53.802 54.000 -0.132 0.000 0.886 323 D CB 0.790 41.540 40.800 -0.083 0.000 1.402 323 D HN 0.088 nan 8.370 nan 0.000 0.528 324 E N 1.281 121.376 120.200 -0.175 0.000 2.077 324 E HA -0.217 4.131 4.350 -0.003 0.000 0.193 324 E C 1.181 177.754 176.600 -0.045 0.000 0.989 324 E CA 0.978 57.270 56.400 -0.179 0.000 0.800 324 E CB 0.394 29.951 29.700 -0.238 0.000 0.746 324 E HN 0.215 nan 8.360 nan 0.000 0.452 325 E N 0.368 120.548 120.200 -0.033 0.000 2.070 325 E HA -0.207 4.142 4.350 -0.003 0.000 0.197 325 E C 1.843 178.457 176.600 0.024 0.000 1.004 325 E CA 1.452 57.854 56.400 0.003 0.000 0.805 325 E CB -0.490 29.209 29.700 -0.003 0.000 0.744 325 E HN 0.386 nan 8.360 nan 0.000 0.451 326 A N -0.036 122.790 122.820 0.010 0.000 1.969 326 A HA -0.127 4.191 4.320 -0.003 0.000 0.218 326 A C 2.404 180.023 177.584 0.058 0.000 1.169 326 A CA 1.876 53.930 52.037 0.028 0.000 0.635 326 A CB -0.633 18.372 19.000 0.008 0.000 0.810 326 A HN 0.280 nan 8.150 nan 0.000 0.445 327 S N 0.322 116.055 115.700 0.056 0.000 2.356 327 S HA -0.203 4.265 4.470 -0.003 0.000 0.223 327 S C 1.983 176.700 174.600 0.195 0.000 1.032 327 S CA 1.725 60.007 58.200 0.136 0.000 1.005 327 S CB -0.548 62.742 63.200 0.150 0.000 0.867 327 S HN 0.640 nan 8.310 nan 0.000 0.449 328 N N 2.011 120.804 118.700 0.155 0.000 2.069 328 N HA -0.046 4.693 4.740 -0.003 0.000 0.191 328 N C 1.926 177.507 175.510 0.118 0.000 1.031 328 N CA 1.556 54.688 53.050 0.135 0.000 0.852 328 N CB -1.055 37.493 38.487 0.102 0.000 1.018 328 N HN 0.524 nan 8.380 nan 0.000 0.423 329 A N 0.759 123.643 122.820 0.105 0.000 1.902 329 A HA -0.091 4.228 4.320 -0.003 0.000 0.217 329 A C 2.256 179.930 177.584 0.150 0.000 1.181 329 A CA 1.078 53.179 52.037 0.106 0.000 0.623 329 A CB -0.743 18.308 19.000 0.085 0.000 0.818 329 A HN 0.260 nan 8.150 nan 0.000 0.443 330 L N -0.396 120.934 121.223 0.178 0.000 2.093 330 L HA -0.083 4.256 4.340 -0.003 0.000 0.208 330 L C 2.434 179.497 176.870 0.322 0.000 1.085 330 L CA 1.734 56.722 54.840 0.247 0.000 0.755 330 L CB -0.422 41.749 42.059 0.187 0.000 0.904 330 L HN 0.332 nan 8.230 nan 0.000 0.435 331 R N -0.840 119.806 120.500 0.243 0.000 2.073 331 R HA -0.108 4.230 4.340 -0.003 0.000 0.234 331 R C 2.373 178.723 176.300 0.083 0.000 1.134 331 R CA 1.705 57.844 56.100 0.066 0.000 0.952 331 R CB -0.357 29.916 30.300 -0.045 0.000 0.850 331 R HN 0.339 nan 8.270 nan 0.000 0.433 332 R N 0.126 120.684 120.500 0.097 0.000 2.096 332 R HA -0.090 4.249 4.340 -0.003 0.000 0.235 332 R C 2.299 178.663 176.300 0.108 0.000 1.127 332 R CA 1.416 57.561 56.100 0.076 0.000 0.968 332 R CB -0.316 30.024 30.300 0.067 0.000 0.861 332 R HN 0.228 nan 8.270 nan 0.000 0.440 333 A N 0.390 123.315 122.820 0.175 0.000 1.897 333 A HA -0.109 4.209 4.320 -0.003 0.000 0.215 333 A C 1.815 179.512 177.584 0.188 0.000 1.181 333 A CA 0.993 53.138 52.037 0.180 0.000 0.620 333 A CB -0.439 18.703 19.000 0.235 0.000 0.821 333 A HN 0.173 nan 8.150 nan 0.000 0.443 334 F N 0.278 120.283 119.950 0.092 0.000 2.259 334 F HA -0.035 4.491 4.527 -0.002 0.000 0.298 334 F C 2.222 178.042 175.800 0.034 0.000 1.088 334 F CA 1.535 59.594 58.000 0.099 0.000 1.358 334 F CB -0.156 38.968 39.000 0.206 0.000 1.040 334 F HN 0.221 nan 8.300 nan 0.000 0.505 335 K N 0.967 121.445 120.400 0.131 0.000 2.002 335 K HA -0.271 4.047 4.320 -0.003 0.000 0.209 335 K C 2.117 178.729 176.600 0.019 0.000 1.048 335 K CA 2.020 58.331 56.287 0.040 0.000 0.930 335 K CB -0.275 32.226 32.500 0.002 0.000 0.714 335 K HN 0.345 nan 8.250 nan 0.000 0.438 336 E N 0.618 120.830 120.200 0.020 0.000 2.160 336 E HA -0.204 4.144 4.350 -0.003 0.000 0.195 336 E C 1.601 178.190 176.600 -0.018 0.000 0.991 336 E CA 1.390 57.792 56.400 0.003 0.000 0.810 336 E CB -0.139 29.567 29.700 0.009 0.000 0.742 336 E HN 0.268 nan 8.360 nan 0.000 0.466 337 R N -0.069 120.404 120.500 -0.044 0.000 2.313 337 R HA 0.118 4.456 4.340 -0.003 0.000 0.199 337 R C 1.075 177.339 176.300 -0.061 0.000 0.958 337 R CA 0.527 56.577 56.100 -0.084 0.000 1.047 337 R CB 0.001 30.186 30.300 -0.192 0.000 0.955 337 R HN 0.430 nan 8.270 nan 0.000 0.481 338 G N 2.031 110.817 108.800 -0.024 0.000 2.198 338 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.260 338 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.260 338 G C -0.136 174.777 174.900 0.022 0.000 1.025 338 G CA 0.086 45.186 45.100 -0.000 0.000 0.769 338 G HN 0.304 nan 8.290 nan 0.000 0.507 339 E N 0.537 120.759 120.200 0.037 0.000 2.373 339 E HA 0.265 4.613 4.350 -0.003 0.000 0.263 339 E C 0.958 177.673 176.600 0.191 0.000 1.073 339 E CA -0.127 56.343 56.400 0.117 0.000 0.894 339 E CB 0.647 30.448 29.700 0.167 0.000 1.008 339 E HN 0.620 nan 8.360 nan 0.000 0.420 340 N N -0.711 118.115 118.700 0.209 0.000 2.364 340 N HA 0.003 4.741 4.740 -0.003 0.000 0.264 340 N C 0.818 176.510 175.510 0.303 0.000 1.263 340 N CA -0.517 52.659 53.050 0.210 0.000 0.959 340 N CB 0.168 38.758 38.487 0.172 0.000 1.204 340 N HN 0.129 nan 8.380 nan 0.000 0.550 341 V N -0.323 119.767 119.914 0.294 0.000 2.358 341 V HA -0.068 4.051 4.120 -0.003 0.000 0.246 341 V C 2.384 178.761 176.094 0.472 0.000 1.047 341 V CA 2.250 64.794 62.300 0.406 0.000 1.035 341 V CB -1.511 30.550 31.823 0.397 0.000 0.658 341 V HN 0.889 nan 8.190 nan 0.000 0.452 342 G N 0.010 109.028 108.800 0.364 0.000 2.469 342 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.220 342 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.220 342 G C 1.780 176.837 174.900 0.262 0.000 1.136 342 G CA 1.433 46.712 45.100 0.298 0.000 0.759 342 G HN 0.557 nan 8.290 nan 0.000 0.562 343 S N -0.411 115.474 115.700 0.310 0.000 2.377 343 S HA -0.076 4.392 4.470 -0.003 0.000 0.223 343 S C 1.786 176.594 174.600 0.346 0.000 1.030 343 S CA 1.005 59.411 58.200 0.344 0.000 0.970 343 S CB -0.430 63.006 63.200 0.393 0.000 0.830 343 S HN 0.696 nan 8.310 nan 0.000 0.473 344 W N 3.507 124.893 121.300 0.143 0.000 2.338 344 W HA -0.156 4.503 4.660 -0.003 0.000 0.304 344 W C 2.337 178.702 176.519 -0.257 0.000 1.212 344 W CA 1.604 58.734 57.345 -0.358 0.000 1.264 344 W CB -0.379 28.977 29.460 -0.174 0.000 1.142 344 W HN 0.150 nan 8.180 nan 0.000 0.512 345 R N 0.161 120.488 120.500 -0.288 0.000 2.096 345 R HA -0.250 4.088 4.340 -0.003 0.000 0.240 345 R C 2.257 178.359 176.300 -0.331 0.000 1.139 345 R CA 2.106 57.899 56.100 -0.512 0.000 0.952 345 R CB -0.721 29.495 30.300 -0.141 0.000 0.854 345 R HN 0.205 nan 8.270 nan 0.000 0.436 346 Q N -0.015 119.736 119.800 -0.082 0.000 2.135 346 Q HA -0.115 4.223 4.340 -0.003 0.000 0.204 346 Q C 2.017 178.031 176.000 0.023 0.000 0.981 346 Q CA 1.676 57.534 55.803 0.091 0.000 0.856 346 Q CB -0.259 28.574 28.738 0.158 0.000 0.902 346 Q HN 0.514 nan 8.270 nan 0.000 0.425 347 A N -0.188 122.529 122.820 -0.172 0.000 2.121 347 A HA -0.119 4.199 4.320 -0.003 0.000 0.218 347 A C 2.359 179.790 177.584 -0.256 0.000 1.154 347 A CA 0.863 52.783 52.037 -0.194 0.000 0.679 347 A CB -0.599 18.145 19.000 -0.426 0.000 0.795 347 A HN 0.435 nan 8.150 nan 0.000 0.458 348 C N -1.813 117.229 119.300 -0.429 0.000 2.448 348 C HA -0.021 4.437 4.460 -0.003 0.000 0.280 348 C C 2.262 177.162 174.990 -0.150 0.000 1.398 348 C CA 0.404 59.196 59.018 -0.377 0.000 1.774 348 C CB -1.742 25.641 27.740 -0.595 0.000 1.888 348 C HN 0.722 nan 8.230 nan 0.000 0.519 349 Y N 1.565 121.830 120.300 -0.058 0.000 2.097 349 Y HA -0.218 4.330 4.550 -0.003 0.000 0.282 349 Y C 2.515 178.396 175.900 -0.032 0.000 1.152 349 Y CA 1.908 59.960 58.100 -0.080 0.000 1.136 349 Y CB -0.670 37.697 38.460 -0.156 0.000 0.975 349 Y HN 0.254 nan 8.280 nan 0.000 0.498 350 K N -0.212 120.273 120.400 0.141 0.000 2.020 350 K HA -0.201 4.117 4.320 -0.003 0.000 0.212 350 K C -0.816 175.826 176.600 0.070 0.000 1.050 350 K CA 2.164 58.509 56.287 0.097 0.000 0.929 350 K CB -1.160 31.388 32.500 0.080 0.000 0.714 350 K HN 0.179 nan 8.250 nan 0.000 0.443 351 P HA -0.135 nan 4.420 nan 0.000 0.220 351 P C 1.140 178.454 177.300 0.023 0.000 1.148 351 P CA 1.147 64.260 63.100 0.022 0.000 0.803 351 P CB 0.003 31.703 31.700 -0.001 0.000 0.782 352 L N -1.116 120.130 121.223 0.039 0.000 2.017 352 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 352 L C 2.446 179.369 176.870 0.088 0.000 1.073 352 L CA 1.265 56.143 54.840 0.063 0.000 0.745 352 L CB -1.222 40.902 42.059 0.108 0.000 0.894 352 L HN -0.161 nan 8.230 nan 0.000 0.432 353 V N 0.408 120.390 119.914 0.114 0.000 2.392 353 V HA -0.332 3.787 4.120 -0.003 0.000 0.249 353 V C 1.997 178.130 176.094 0.066 0.000 1.059 353 V CA 2.302 64.688 62.300 0.142 0.000 1.051 353 V CB -0.857 31.071 31.823 0.176 0.000 0.658 353 V HN 0.530 nan 8.190 nan 0.000 0.455 354 N N -0.282 118.437 118.700 0.033 0.000 2.188 354 N HA -0.070 4.668 4.740 -0.003 0.000 0.184 354 N C 1.815 177.283 175.510 -0.071 0.000 1.018 354 N CA 1.156 54.187 53.050 -0.030 0.000 0.858 354 N CB -0.166 38.320 38.487 -0.002 0.000 0.989 354 N HN 0.409 nan 8.380 nan 0.000 0.426 355 I N 1.134 121.695 120.570 -0.016 0.000 2.226 355 I HA -0.256 3.912 4.170 -0.003 0.000 0.245 355 I C 2.462 178.602 176.117 0.039 0.000 1.100 355 I CA 0.746 62.059 61.300 0.021 0.000 1.374 355 I CB -0.288 37.723 38.000 0.019 0.000 1.057 355 I HN 0.158 nan 8.210 nan 0.000 0.413 356 A N -0.162 122.655 122.820 -0.005 0.000 1.883 356 A HA -0.334 3.984 4.320 -0.003 0.000 0.217 356 A C 2.553 179.933 177.584 -0.339 0.000 1.186 356 A CA 2.052 54.071 52.037 -0.031 0.000 0.624 356 A CB -1.507 17.546 19.000 0.088 0.000 0.822 356 A HN 0.657 nan 8.150 nan 0.000 0.444 357 C N 0.268 119.142 119.300 -0.709 0.000 2.403 357 C HA -0.109 4.349 4.460 -0.003 0.000 0.277 357 C C 2.585 177.122 174.990 -0.756 0.000 1.248 357 C CA 1.352 59.528 59.018 -1.404 0.000 1.762 357 C CB -1.409 25.648 27.740 -1.137 0.000 2.014 357 C HN 0.603 nan 8.230 nan 0.000 0.486 358 R N -0.929 119.334 120.500 -0.395 0.000 2.319 358 R HA 0.048 4.386 4.340 -0.003 0.000 0.204 358 R C 0.040 176.040 176.300 -0.500 0.000 0.954 358 R CA 0.500 56.385 56.100 -0.358 0.000 1.066 358 R CB -0.318 29.812 30.300 -0.282 0.000 0.991 358 R HN 0.726 nan 8.270 nan 0.000 0.486 359 H N -0.951 117.987 119.070 -0.220 0.000 2.790 359 H HA 0.214 4.767 4.556 -0.006 0.000 0.232 359 H C 0.561 175.833 175.328 -0.093 0.000 1.313 359 H CA 0.202 56.180 56.048 -0.116 0.000 1.011 359 H CB 1.167 30.893 29.762 -0.061 0.000 2.105 359 H HN 0.294 nan 8.280 nan 0.000 0.580 360 G N 0.101 108.851 108.800 -0.082 0.000 2.198 360 G HA2 -0.350 3.609 3.960 -0.003 0.000 0.260 360 G HA3 -0.350 3.609 3.960 -0.003 0.000 0.260 360 G C 0.327 175.342 174.900 0.192 0.000 1.025 360 G CA 0.254 45.378 45.100 0.040 0.000 0.769 360 G HN 0.720 nan 8.290 nan 0.000 0.507 361 W N -1.699 119.646 121.300 0.076 0.000 3.904 361 W HA -0.175 4.484 4.660 -0.002 0.000 0.312 361 W C 0.522 177.083 176.519 0.070 0.000 1.159 361 W CA 0.719 58.104 57.345 0.068 0.000 0.704 361 W CB -1.462 28.027 29.460 0.049 0.000 2.209 361 W HN 0.535 nan 8.180 nan 0.000 1.468 362 D N 0.821 121.353 120.400 0.220 0.000 2.499 362 D HA 0.198 4.836 4.640 -0.003 0.000 0.225 362 D C 0.702 177.073 176.300 0.118 0.000 1.124 362 D CA -0.272 53.824 54.000 0.159 0.000 0.938 362 D CB 0.306 41.184 40.800 0.129 0.000 1.014 362 D HN 0.054 nan 8.370 nan 0.000 0.517 363 I N 2.523 123.158 120.570 0.109 0.000 2.617 363 I HA -0.103 4.065 4.170 -0.003 0.000 0.256 363 I C 1.387 177.526 176.117 0.037 0.000 1.167 363 I CA 1.093 62.442 61.300 0.082 0.000 1.469 363 I CB 0.129 38.162 38.000 0.056 0.000 1.098 363 I HN 0.255 nan 8.210 nan 0.000 0.436 364 D N 1.016 121.417 120.400 0.002 0.000 2.149 364 D HA -0.178 4.461 4.640 -0.003 0.000 0.198 364 D C 2.153 178.507 176.300 0.090 0.000 0.990 364 D CA 1.601 55.605 54.000 0.007 0.000 0.839 364 D CB -0.072 40.737 40.800 0.015 0.000 0.948 364 D HN 0.500 nan 8.370 nan 0.000 0.460 365 A N 0.752 123.621 122.820 0.082 0.000 1.968 365 A HA -0.071 4.247 4.320 -0.003 0.000 0.217 365 A C 2.553 180.177 177.584 0.067 0.000 1.169 365 A CA 0.690 52.773 52.037 0.076 0.000 0.638 365 A CB -0.545 18.494 19.000 0.065 0.000 0.812 365 A HN 0.104 nan 8.150 nan 0.000 0.446 366 V N -1.052 118.903 119.914 0.069 0.000 2.295 366 V HA -0.235 3.884 4.120 -0.003 0.000 0.246 366 V C 2.295 178.475 176.094 0.142 0.000 1.049 366 V CA 2.050 64.361 62.300 0.017 0.000 1.024 366 V CB -0.949 30.885 31.823 0.019 0.000 0.648 366 V HN 0.537 nan 8.190 nan 0.000 0.447 367 F N 1.119 121.061 119.950 -0.013 0.000 2.095 367 F HA -0.158 4.366 4.527 -0.004 0.000 0.298 367 F C 2.380 178.207 175.800 0.045 0.000 1.104 367 F CA 1.631 59.646 58.000 0.024 0.000 1.232 367 F CB -0.840 38.200 39.000 0.067 0.000 0.987 367 F HN 0.227 nan 8.300 nan 0.000 0.475 368 N N -0.135 118.701 118.700 0.227 0.000 2.381 368 N HA -0.059 4.679 4.740 -0.003 0.000 0.182 368 N C 1.814 177.370 175.510 0.077 0.000 1.025 368 N CA 1.054 54.184 53.050 0.133 0.000 0.888 368 N CB -0.449 38.098 38.487 0.100 0.000 0.965 368 N HN 0.236 nan 8.380 nan 0.000 0.438 369 A N -0.251 122.604 122.820 0.058 0.000 2.206 369 A HA -0.072 4.247 4.320 -0.003 0.000 0.211 369 A C 0.666 178.254 177.584 0.008 0.000 1.158 369 A CA 0.444 52.489 52.037 0.014 0.000 0.761 369 A CB -0.277 18.712 19.000 -0.019 0.000 0.801 369 A HN 0.233 nan 8.150 nan 0.000 0.473 370 H N -0.337 118.695 119.070 -0.063 0.000 2.504 370 H HA 0.331 4.887 4.556 -0.000 0.000 0.322 370 H C -2.278 173.015 175.328 -0.058 0.000 1.055 370 H CA -2.040 53.952 56.048 -0.093 0.000 1.231 370 H CB 2.010 31.669 29.762 -0.171 0.000 1.417 370 H HN -0.010 nan 8.280 nan 0.000 0.472 371 P HA -0.101 nan 4.420 nan 0.000 0.216 371 P C 1.477 178.863 177.300 0.143 0.000 1.153 371 P CA 1.107 64.206 63.100 -0.002 0.000 0.848 371 P CB 0.439 32.081 31.700 -0.097 0.000 0.787 372 R N -1.030 119.656 120.500 0.311 0.000 2.096 372 R HA -0.062 4.276 4.340 -0.003 0.000 0.235 372 R C 1.964 178.458 176.300 0.324 0.000 1.127 372 R CA 1.009 57.300 56.100 0.317 0.000 0.968 372 R CB -1.275 29.213 30.300 0.313 0.000 0.861 372 R HN 0.234 nan 8.270 nan 0.000 0.440 373 L N 1.008 122.365 121.223 0.222 0.000 2.416 373 L HA 0.026 4.364 4.340 -0.003 0.000 0.216 373 L C 2.125 179.123 176.870 0.214 0.000 1.098 373 L CA 1.085 55.982 54.840 0.095 0.000 0.840 373 L CB -0.198 41.606 42.059 -0.426 0.000 0.981 373 L HN 0.098 nan 8.230 nan 0.000 0.462 374 S N -0.242 115.557 115.700 0.165 0.000 2.469 374 S HA -0.162 4.306 4.470 -0.003 0.000 0.238 374 S C 1.770 176.411 174.600 0.068 0.000 0.998 374 S CA 1.192 59.476 58.200 0.139 0.000 0.957 374 S CB -0.921 62.326 63.200 0.079 0.000 0.764 374 S HN 0.609 nan 8.310 nan 0.000 0.514 375 I N -3.766 116.795 120.570 -0.015 0.000 3.684 375 I HA 0.422 4.590 4.170 -0.003 0.000 0.304 375 I C -0.239 175.621 176.117 -0.428 0.000 1.278 375 I CA -0.779 60.364 61.300 -0.262 0.000 1.272 375 I CB -0.283 37.491 38.000 -0.375 0.000 1.029 375 I HN 0.124 nan 8.210 nan 0.000 0.458 376 W N 0.871 122.224 121.300 0.088 0.000 2.478 376 W HA 0.484 5.141 4.660 -0.004 0.000 0.318 376 W C -0.412 176.231 176.519 0.206 0.000 1.062 376 W CA -0.697 56.750 57.345 0.170 0.000 1.210 376 W CB 0.468 30.123 29.460 0.326 0.000 1.325 376 W HN -0.151 nan 8.180 nan 0.000 0.496 377 Y N 1.906 122.468 120.300 0.437 0.000 2.610 377 Y HA 0.096 4.645 4.550 -0.002 0.000 0.332 377 Y C 0.833 176.853 175.900 0.200 0.000 1.201 377 Y CA -0.377 57.877 58.100 0.258 0.000 1.465 377 Y CB -0.034 38.548 38.460 0.204 0.000 1.283 377 Y HN 0.021 nan 8.280 nan 0.000 0.563 378 V N 6.868 126.833 119.914 0.084 0.000 2.493 378 V HA 0.019 4.137 4.120 -0.003 0.000 0.292 378 V C -1.799 174.292 176.094 -0.006 0.000 1.016 378 V CA -1.500 60.638 62.300 -0.269 0.000 1.097 378 V CB -0.115 31.431 31.823 -0.462 0.000 0.947 378 V HN 0.602 nan 8.190 nan 0.000 0.479 379 P HA 0.155 nan 4.420 nan 0.000 0.271 379 P C 1.039 178.355 177.300 0.027 0.000 1.216 379 P CA -0.074 63.088 63.100 0.103 0.000 0.776 379 P CB 0.563 32.366 31.700 0.171 0.000 0.881 380 T N 2.021 116.584 114.554 0.015 0.000 2.635 380 T HA -0.233 4.115 4.350 -0.003 0.000 0.267 380 T C 1.630 176.304 174.700 -0.044 0.000 1.040 380 T CA 1.816 63.903 62.100 -0.023 0.000 1.156 380 T CB -0.398 68.456 68.868 -0.025 0.000 0.863 380 T HN 0.526 nan 8.240 nan 0.000 0.430 381 K N 0.580 120.949 120.400 -0.051 0.000 2.044 381 K HA -0.149 4.169 4.320 -0.003 0.000 0.210 381 K C 2.279 178.780 176.600 -0.166 0.000 1.049 381 K CA 1.361 57.565 56.287 -0.140 0.000 0.927 381 K CB -0.392 31.987 32.500 -0.201 0.000 0.713 381 K HN 0.217 nan 8.250 nan 0.000 0.443 382 L N 1.412 122.601 121.223 -0.056 0.000 2.046 382 L HA -0.110 4.229 4.340 -0.003 0.000 0.208 382 L C 2.416 179.279 176.870 -0.012 0.000 1.077 382 L CA 1.632 56.472 54.840 0.001 0.000 0.747 382 L CB -0.526 41.603 42.059 0.118 0.000 0.896 382 L HN 0.165 nan 8.230 nan 0.000 0.432 383 R N -0.954 119.527 120.500 -0.032 0.000 2.081 383 R HA -0.189 4.149 4.340 -0.003 0.000 0.235 383 R C 2.302 178.600 176.300 -0.003 0.000 1.131 383 R CA 1.874 57.960 56.100 -0.024 0.000 0.960 383 R CB -0.186 30.083 30.300 -0.052 0.000 0.856 383 R HN 0.557 nan 8.270 nan 0.000 0.436 384 Q N 0.225 120.005 119.800 -0.033 0.000 2.061 384 Q HA -0.175 4.163 4.340 -0.003 0.000 0.204 384 Q C 2.257 178.253 176.000 -0.006 0.000 0.984 384 Q CA 1.859 57.650 55.803 -0.019 0.000 0.846 384 Q CB -0.153 28.550 28.738 -0.058 0.000 0.902 384 Q HN 0.372 nan 8.270 nan 0.000 0.421 385 L N -0.321 120.868 121.223 -0.057 0.000 2.042 385 L HA -0.259 4.080 4.340 -0.003 0.000 0.210 385 L C 2.550 179.436 176.870 0.026 0.000 1.076 385 L CA 0.805 55.615 54.840 -0.050 0.000 0.749 385 L CB -0.603 41.393 42.059 -0.105 0.000 0.893 385 L HN 0.396 nan 8.230 nan 0.000 0.432 386 C N -1.279 118.074 119.300 0.088 0.000 2.435 386 C HA -0.170 4.288 4.460 -0.003 0.000 0.279 386 C C 2.784 177.815 174.990 0.067 0.000 1.321 386 C CA 0.866 60.003 59.018 0.197 0.000 1.752 386 C CB -1.024 26.870 27.740 0.256 0.000 1.959 386 C HN 0.567 nan 8.230 nan 0.000 0.500 387 H N 0.301 119.331 119.070 -0.067 0.000 2.333 387 H HA -0.052 4.502 4.556 -0.003 0.000 0.302 387 H C 1.944 177.146 175.328 -0.211 0.000 1.075 387 H CA 1.556 57.518 56.048 -0.143 0.000 1.348 387 H CB -0.436 29.271 29.762 -0.092 0.000 1.393 387 H HN 0.211 nan 8.280 nan 0.000 0.509 388 L N 0.964 122.080 121.223 -0.178 0.000 1.990 388 L HA -0.170 4.168 4.340 -0.003 0.000 0.213 388 L C 2.218 178.911 176.870 -0.295 0.000 1.072 388 L CA 2.314 57.019 54.840 -0.224 0.000 0.755 388 L CB -0.987 41.007 42.059 -0.108 0.000 0.889 388 L HN 0.338 nan 8.230 nan 0.000 0.432 389 E N -0.328 119.712 120.200 -0.266 0.000 2.110 389 E HA -0.249 4.099 4.350 -0.003 0.000 0.193 389 E C 2.463 178.585 176.600 -0.797 0.000 0.988 389 E CA 1.380 57.585 56.400 -0.325 0.000 0.804 389 E CB -0.277 29.398 29.700 -0.041 0.000 0.745 389 E HN 0.457 nan 8.360 nan 0.000 0.458 390 R N -0.068 119.695 120.500 -1.229 0.000 2.092 390 R HA -0.043 4.296 4.340 -0.003 0.000 0.231 390 R C 1.822 177.661 176.300 -0.770 0.000 1.119 390 R CA 1.655 56.810 56.100 -1.575 0.000 0.970 390 R CB -0.234 29.215 30.300 -1.419 0.000 0.864 390 R HN 0.258 nan 8.270 nan 0.000 0.440 391 N N -0.015 118.322 118.700 -0.605 0.000 2.270 391 N HA -0.096 4.642 4.740 -0.003 0.000 0.181 391 N C 1.236 176.578 175.510 -0.279 0.000 1.016 391 N CA 0.797 53.600 53.050 -0.411 0.000 0.870 391 N CB -0.007 38.223 38.487 -0.428 0.000 0.979 391 N HN 0.230 nan 8.380 nan 0.000 0.431 392 N N 1.153 119.691 118.700 -0.270 0.000 2.188 392 N HA -0.065 4.673 4.740 -0.003 0.000 0.184 392 N C 1.564 176.999 175.510 -0.125 0.000 1.018 392 N CA 0.859 53.811 53.050 -0.163 0.000 0.858 392 N CB -0.337 38.075 38.487 -0.126 0.000 0.989 392 N HN 0.208 nan 8.380 nan 0.000 0.426 393 A N 0.548 123.271 122.820 -0.161 0.000 1.968 393 A HA -0.044 4.275 4.320 -0.003 0.000 0.217 393 A C 2.329 179.887 177.584 -0.043 0.000 1.169 393 A CA 1.510 53.520 52.037 -0.045 0.000 0.638 393 A CB -0.591 18.451 19.000 0.070 0.000 0.812 393 A HN 0.207 nan 8.150 nan 0.000 0.446 394 V N -2.935 116.912 119.914 -0.110 0.000 2.649 394 V HA 0.141 4.260 4.120 -0.003 0.000 0.248 394 V C 2.402 178.461 176.094 -0.058 0.000 1.054 394 V CA 1.436 63.694 62.300 -0.071 0.000 1.073 394 V CB -1.099 30.664 31.823 -0.101 0.000 0.699 394 V HN 0.430 nan 8.190 nan 0.000 0.463 395 A N 0.806 123.580 122.820 -0.077 0.000 1.972 395 A HA 0.142 4.460 4.320 -0.003 0.000 0.219 395 A C 2.407 179.969 177.584 -0.035 0.000 1.169 395 A CA 2.095 54.097 52.037 -0.058 0.000 0.635 395 A CB -0.841 18.117 19.000 -0.070 0.000 0.810 395 A HN 0.953 nan 8.150 nan 0.000 0.446 396 A N -0.561 122.241 122.820 -0.029 0.000 2.016 396 A HA 0.396 4.714 4.320 -0.003 0.000 0.217 396 A C 2.197 179.781 177.584 0.001 0.000 1.162 396 A CA 1.282 53.314 52.037 -0.009 0.000 0.662 396 A CB -0.605 18.395 19.000 0.001 0.000 0.812 396 A HN 0.988 nan 8.150 nan 0.000 0.450 397 A N -0.447 122.375 122.820 0.004 0.000 2.235 397 A HA 0.481 4.800 4.320 -0.003 0.000 0.208 397 A C 1.433 179.019 177.584 0.003 0.000 1.172 397 A CA 0.732 52.776 52.037 0.011 0.000 0.786 397 A CB -0.669 18.343 19.000 0.022 0.000 0.804 397 A HN 0.902 nan 8.150 nan 0.000 0.479 398 A N 0.052 122.869 122.820 -0.005 0.000 3.074 398 A HA 0.651 4.969 4.320 -0.003 0.000 0.251 398 A C 0.534 178.115 177.584 -0.004 0.000 1.695 398 A CA 0.643 52.676 52.037 -0.006 0.000 1.343 398 A CB -1.304 17.688 19.000 -0.013 0.000 1.078 398 A HN 1.485 nan 8.150 nan 0.000 0.644 399 A N 0.000 122.820 122.820 0.000 0.000 2.254 399 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 399 A CA 0.000 52.038 52.037 0.001 0.000 0.836 399 A CB 0.000 19.001 19.000 0.001 0.000 0.831 399 A HN 0.000 nan 8.150 nan 0.000 0.486