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 3p7f_1_B DATA FIRST_RESID 196 DATA SEQUENCE SQGWKYFKGN FYYFSLIPKT WYSAEQFcVS RNSHLTSVTS ESEQEFLYKT DATA SEQUENCE AGGLIYWIGL TKAGMEGDWS WVDDTPFNKV QSVRFWIPGE PNNAGNNEHc DATA SEQUENCE GNIKAPSLQA WNDAPcDKTF LFIcKRPYVP 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 196 S HA 0.000 nan 4.470 nan 0.000 0.327 196 S C 0.000 174.759 174.600 0.265 0.000 1.055 196 S CA 0.000 58.310 58.200 0.183 0.000 1.107 196 S CB 0.000 63.337 63.200 0.228 0.000 0.593 197 Q N 1.480 121.414 119.800 0.223 0.000 2.308 197 Q HA 0.589 4.929 4.340 0.000 0.000 0.207 197 Q C 1.495 177.644 176.000 0.248 0.000 1.035 197 Q CA 0.689 56.618 55.803 0.211 0.000 1.008 197 Q CB 0.478 29.290 28.738 0.123 0.000 1.168 197 Q HN 1.627 nan 8.270 nan 0.000 0.565 198 G N -0.900 107.989 108.800 0.148 0.000 2.195 198 G HA2 -0.228 3.732 3.960 0.000 0.000 0.246 198 G HA3 -0.228 3.732 3.960 0.000 0.000 0.246 198 G C -0.673 174.236 174.900 0.014 0.000 0.984 198 G CA -0.094 44.995 45.100 -0.019 0.000 0.633 198 G HN 0.437 nan 8.290 nan 0.000 0.525 199 W N 2.151 123.629 121.300 0.296 0.000 2.316 199 W HA 0.685 5.345 4.660 0.000 0.000 0.308 199 W C 0.465 177.243 176.519 0.432 0.000 1.106 199 W CA -0.727 56.842 57.345 0.373 0.000 1.262 199 W CB 0.962 30.537 29.460 0.191 0.000 1.233 199 W HN -0.020 nan 8.180 nan 0.000 0.447 200 K N 3.092 123.953 120.400 0.768 0.000 2.207 200 K HA 0.359 4.679 4.320 0.000 0.000 0.255 200 K C -1.330 175.753 176.600 0.806 0.000 0.941 200 K CA -1.254 55.443 56.287 0.684 0.000 0.825 200 K CB 2.178 34.988 32.500 0.516 0.000 1.119 200 K HN 0.311 nan 8.250 nan 0.000 0.430 201 Y N 2.619 123.177 120.300 0.430 0.000 2.320 201 Y HA 0.460 5.010 4.550 0.000 0.000 0.334 201 Y C -1.314 174.575 175.900 -0.018 0.000 1.055 201 Y CA -0.940 57.203 58.100 0.072 0.000 1.143 201 Y CB 0.688 39.054 38.460 -0.156 0.000 1.193 201 Y HN 0.573 nan 8.280 nan 0.000 0.477 202 F N 6.031 125.388 119.950 -0.988 0.000 2.630 202 F HA 0.323 4.850 4.527 0.000 0.000 0.325 202 F C -0.601 174.666 175.800 -0.889 0.000 1.184 202 F CA -1.288 56.088 58.000 -1.040 0.000 1.011 202 F CB 1.065 39.101 39.000 -1.606 0.000 1.268 202 F HN 0.604 nan 8.300 nan 0.000 0.480 203 K N 5.118 124.653 120.400 -1.442 0.000 3.777 203 K HA -0.188 4.132 4.320 0.000 0.000 0.276 203 K C 0.901 177.172 176.600 -0.548 0.000 0.877 203 K CA 1.140 56.857 56.287 -0.950 0.000 0.724 203 K CB -1.443 30.435 32.500 -1.037 0.000 1.589 203 K HN 1.447 nan 8.250 nan 0.000 0.444 204 G N -0.363 108.113 108.800 -0.540 0.000 2.179 204 G HA2 -0.288 3.673 3.960 0.000 0.000 0.260 204 G HA3 -0.288 3.673 3.960 0.000 0.000 0.260 204 G C -0.178 174.675 174.900 -0.078 0.000 0.977 204 G CA 0.282 45.325 45.100 -0.096 0.000 0.641 204 G HN 0.518 nan 8.290 nan 0.000 0.533 205 N N -0.780 117.738 118.700 -0.304 0.000 2.262 205 N HA 0.670 5.410 4.740 0.000 0.000 0.295 205 N C -1.181 174.169 175.510 -0.268 0.000 1.161 205 N CA -0.505 52.423 53.050 -0.203 0.000 0.767 205 N CB 1.424 39.771 38.487 -0.235 0.000 1.499 205 N HN -0.011 nan 8.380 nan 0.000 0.476 206 F N 1.016 121.041 119.950 0.124 0.000 2.425 206 F HA 0.460 4.987 4.527 0.000 0.000 0.331 206 F C -0.204 175.784 175.800 0.313 0.000 1.085 206 F CA -0.361 57.860 58.000 0.368 0.000 1.028 206 F CB 0.832 40.071 39.000 0.398 0.000 1.177 206 F HN 0.304 nan 8.300 nan 0.000 0.487 207 Y N 1.053 121.838 120.300 0.807 0.000 2.425 207 Y HA 0.391 4.941 4.550 0.000 0.000 0.344 207 Y C -1.187 174.955 175.900 0.404 0.000 0.969 207 Y CA -1.166 57.282 58.100 0.580 0.000 1.052 207 Y CB 1.717 40.500 38.460 0.538 0.000 1.215 207 Y HN 0.485 nan 8.280 nan 0.000 0.451 208 Y N 3.663 123.923 120.300 -0.066 0.000 2.345 208 Y HA 0.507 5.058 4.550 0.000 0.000 0.331 208 Y C -1.651 174.041 175.900 -0.347 0.000 0.959 208 Y CA -1.583 56.217 58.100 -0.500 0.000 1.204 208 Y CB 0.444 38.131 38.460 -1.287 0.000 1.135 208 Y HN 0.540 nan 8.280 nan 0.000 0.477 209 F N 5.200 124.742 119.950 -0.680 0.000 2.350 209 F HA 0.255 4.782 4.527 0.001 0.000 0.365 209 F C 0.787 176.160 175.800 -0.711 0.000 1.122 209 F CA -0.657 57.001 58.000 -0.569 0.000 1.139 209 F CB 0.804 39.504 39.000 -0.499 0.000 1.220 209 F HN 0.534 nan 8.300 nan 0.000 0.499 210 S N 3.914 119.257 115.700 -0.596 0.000 2.579 210 S HA 0.230 4.701 4.470 0.000 0.000 0.275 210 S C 0.767 175.124 174.600 -0.405 0.000 1.345 210 S CA -0.647 57.086 58.200 -0.779 0.000 1.031 210 S CB 0.888 63.169 63.200 -1.532 0.000 0.892 210 S HN 0.709 nan 8.310 nan 0.000 0.529 211 L N 0.904 121.927 121.223 -0.334 0.000 2.554 211 L HA 0.413 4.753 4.340 0.000 0.000 0.225 211 L C 0.002 176.783 176.870 -0.148 0.000 1.104 211 L CA 0.294 55.022 54.840 -0.186 0.000 0.866 211 L CB -0.186 41.799 42.059 -0.123 0.000 1.047 211 L HN 0.592 nan 8.230 nan 0.000 0.468 212 I N 1.283 121.748 120.570 -0.175 0.000 2.436 212 I HA 0.307 4.477 4.170 0.000 0.000 0.289 212 I C -2.303 173.829 176.117 0.026 0.000 1.010 212 I CA -1.986 59.277 61.300 -0.061 0.000 1.098 212 I CB 2.514 40.500 38.000 -0.023 0.000 1.266 212 I HN -0.236 nan 8.210 nan 0.000 0.434 213 P HA 0.338 nan 4.420 nan 0.000 0.278 213 P C -1.284 176.143 177.300 0.211 0.000 1.238 213 P CA -0.454 62.729 63.100 0.137 0.000 0.794 213 P CB 1.172 32.889 31.700 0.028 0.000 0.955 214 K N -0.156 120.434 120.400 0.316 0.000 2.555 214 K HA 0.406 4.726 4.320 0.000 0.000 0.279 214 K C -0.014 176.788 176.600 0.336 0.000 0.986 214 K CA -0.720 55.698 56.287 0.217 0.000 0.880 214 K CB 1.545 34.072 32.500 0.044 0.000 1.474 214 K HN 0.449 nan 8.250 nan 0.000 0.433 215 T N -2.348 112.339 114.554 0.222 0.000 2.748 215 T HA -0.011 4.339 4.350 0.000 0.000 0.304 215 T C 0.920 175.648 174.700 0.047 0.000 1.041 215 T CA -0.226 62.040 62.100 0.277 0.000 1.033 215 T CB 0.431 69.407 68.868 0.179 0.000 0.995 215 T HN 0.770 nan 8.240 nan 0.000 0.536 216 W N 0.468 121.479 121.300 -0.481 0.000 2.335 216 W HA -0.167 4.493 4.660 -0.000 0.000 0.311 216 W C 2.137 178.438 176.519 -0.365 0.000 1.213 216 W CA 1.297 58.068 57.345 -0.957 0.000 1.274 216 W CB -0.529 28.226 29.460 -1.176 0.000 1.148 216 W HN 0.830 nan 8.180 nan 0.000 0.498 217 Y N 0.590 120.898 120.300 0.014 0.000 2.263 217 Y HA -0.128 4.422 4.550 0.000 0.000 0.292 217 Y C 2.625 178.414 175.900 -0.186 0.000 1.130 217 Y CA 2.176 60.252 58.100 -0.039 0.000 1.179 217 Y CB -0.844 37.694 38.460 0.131 0.000 0.998 217 Y HN -0.172 nan 8.280 nan 0.000 0.532 218 S N 0.058 115.618 115.700 -0.233 0.000 2.382 218 S HA -0.174 4.296 4.470 0.000 0.000 0.228 218 S C 2.264 176.593 174.600 -0.451 0.000 1.027 218 S CA 0.918 58.947 58.200 -0.286 0.000 0.991 218 S CB -0.682 62.462 63.200 -0.093 0.000 0.823 218 S HN 0.617 nan 8.310 nan 0.000 0.469 219 A N 1.523 123.982 122.820 -0.602 0.000 1.883 219 A HA -0.177 4.143 4.320 0.000 0.000 0.217 219 A C 2.019 179.101 177.584 -0.835 0.000 1.186 219 A CA 2.033 53.412 52.037 -1.097 0.000 0.624 219 A CB -0.737 17.687 19.000 -0.959 0.000 0.822 219 A HN 0.490 nan 8.150 nan 0.000 0.444 220 E N -0.181 119.553 120.200 -0.777 0.000 2.110 220 E HA -0.206 4.144 4.350 0.000 0.000 0.193 220 E C 2.120 178.430 176.600 -0.484 0.000 0.988 220 E CA 1.674 57.694 56.400 -0.633 0.000 0.804 220 E CB -0.279 28.943 29.700 -0.796 0.000 0.745 220 E HN 0.576 nan 8.360 nan 0.000 0.458 221 Q N -0.635 118.808 119.800 -0.594 0.000 2.084 221 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 221 Q C 2.165 178.024 176.000 -0.235 0.000 0.978 221 Q CA 1.408 56.959 55.803 -0.420 0.000 0.844 221 Q CB -0.497 27.986 28.738 -0.424 0.000 0.898 221 Q HN 0.423 nan 8.270 nan 0.000 0.426 222 F N 0.745 120.493 119.950 -0.336 0.000 2.095 222 F HA -0.278 4.249 4.527 0.000 0.000 0.298 222 F C 2.398 178.116 175.800 -0.137 0.000 1.104 222 F CA 1.429 59.310 58.000 -0.198 0.000 1.232 222 F CB -0.272 38.624 39.000 -0.173 0.000 0.987 222 F HN 0.064 nan 8.300 nan 0.000 0.475 223 c N -0.516 118.114 118.600 0.050 0.000 2.432 223 c HA -0.154 4.417 4.570 0.000 0.000 0.277 223 c C 2.804 176.807 174.090 -0.144 0.000 1.249 223 c CA 1.001 57.355 56.329 0.041 0.000 1.725 223 c CB -1.257 41.288 42.510 0.060 0.000 2.028 223 c HN 0.414 nan 8.230 nan 0.000 0.477 224 V N 2.037 121.811 119.914 -0.233 0.000 2.392 224 V HA -0.209 3.911 4.120 0.000 0.000 0.249 224 V C 2.578 178.535 176.094 -0.228 0.000 1.059 224 V CA 2.524 64.660 62.300 -0.274 0.000 1.051 224 V CB -0.930 30.754 31.823 -0.232 0.000 0.658 224 V HN 0.788 nan 8.190 nan 0.000 0.455 225 S N -0.068 115.479 115.700 -0.254 0.000 2.555 225 S HA -0.065 4.405 4.470 0.000 0.000 0.230 225 S C 1.433 175.864 174.600 -0.281 0.000 0.978 225 S CA 0.495 58.535 58.200 -0.266 0.000 0.934 225 S CB -0.164 62.846 63.200 -0.316 0.000 0.766 225 S HN 0.531 nan 8.310 nan 0.000 0.533 226 R N 1.050 121.397 120.500 -0.255 0.000 2.652 226 R HA 0.313 4.653 4.340 0.000 0.000 0.372 226 R C -0.383 175.834 176.300 -0.140 0.000 1.104 226 R CA -0.160 55.841 56.100 -0.165 0.000 1.072 226 R CB -1.371 28.915 30.300 -0.023 0.000 1.367 226 R HN 0.413 nan 8.270 nan 0.000 0.577 227 N N 0.988 119.591 118.700 -0.161 0.000 2.714 227 N HA -0.204 4.536 4.740 0.000 0.000 0.252 227 N C -0.734 174.691 175.510 -0.142 0.000 1.014 227 N CA 1.296 54.253 53.050 -0.156 0.000 0.735 227 N CB -0.598 37.808 38.487 -0.135 0.000 0.924 227 N HN 0.554 nan 8.380 nan 0.000 0.540 228 S N -2.107 113.498 115.700 -0.159 0.000 2.794 228 S HA 0.663 5.133 4.470 0.000 0.000 0.299 228 S C -0.985 173.450 174.600 -0.274 0.000 1.179 228 S CA -0.998 57.155 58.200 -0.079 0.000 0.838 228 S CB 2.547 65.850 63.200 0.172 0.000 1.206 228 S HN 0.174 nan 8.310 nan 0.000 0.523 229 H N -0.627 118.488 119.070 0.075 0.000 2.928 229 H HA 0.460 5.016 4.556 0.000 0.000 0.371 229 H C -0.738 174.627 175.328 0.061 0.000 1.186 229 H CA -0.711 55.362 56.048 0.043 0.000 1.134 229 H CB 1.424 31.216 29.762 0.051 0.000 1.824 229 H HN 0.542 nan 8.280 nan 0.000 0.554 230 L N 1.550 122.860 121.223 0.145 0.000 2.578 230 L HA -0.078 4.262 4.340 0.000 0.000 0.279 230 L C 1.195 178.175 176.870 0.182 0.000 1.227 230 L CA 0.684 55.593 54.840 0.115 0.000 0.900 230 L CB 0.211 42.243 42.059 -0.046 0.000 1.144 230 L HN 0.524 nan 8.230 nan 0.000 0.496 231 T N 2.799 117.449 114.554 0.159 0.000 2.928 231 T HA 0.107 4.457 4.350 0.000 0.000 0.305 231 T C 0.424 175.123 174.700 -0.002 0.000 1.035 231 T CA -0.568 61.594 62.100 0.103 0.000 1.145 231 T CB 0.288 69.253 68.868 0.162 0.000 0.963 231 T HN 0.748 nan 8.240 nan 0.000 0.545 232 S N 3.215 118.759 115.700 -0.261 0.000 2.652 232 S HA 0.670 5.141 4.470 0.000 0.000 0.270 232 S C -0.577 173.528 174.600 -0.825 0.000 1.243 232 S CA -0.884 56.677 58.200 -1.066 0.000 0.999 232 S CB 1.448 64.015 63.200 -1.056 0.000 0.973 232 S HN 0.548 nan 8.310 nan 0.000 0.544 233 V N 1.663 120.887 119.914 -1.149 0.000 2.447 233 V HA 0.501 4.621 4.120 0.000 0.000 0.292 233 V C 0.562 176.586 176.094 -0.117 0.000 1.021 233 V CA -0.221 61.884 62.300 -0.325 0.000 0.850 233 V CB 1.128 32.970 31.823 0.031 0.000 1.005 233 V HN 1.191 nan 8.190 nan 0.000 0.426 234 T N -1.033 113.494 114.554 -0.045 0.000 3.111 234 T HA 0.334 4.684 4.350 0.000 0.000 0.284 234 T C 0.349 175.153 174.700 0.174 0.000 0.983 234 T CA 0.364 62.516 62.100 0.088 0.000 0.900 234 T CB 0.307 69.176 68.868 0.001 0.000 1.132 234 T HN 0.844 nan 8.240 nan 0.000 0.531 235 S N -0.520 115.289 115.700 0.181 0.000 2.570 235 S HA 0.470 4.940 4.470 0.000 0.000 0.270 235 S C 0.349 175.113 174.600 0.273 0.000 1.149 235 S CA -0.847 57.493 58.200 0.233 0.000 0.837 235 S CB 1.821 65.117 63.200 0.160 0.000 1.124 235 S HN 0.044 nan 8.310 nan 0.000 0.465 236 E N 1.303 121.694 120.200 0.320 0.000 2.058 236 E HA -0.161 4.189 4.350 0.000 0.000 0.194 236 E C 2.058 178.759 176.600 0.168 0.000 0.997 236 E CA 1.860 58.437 56.400 0.296 0.000 0.801 236 E CB -0.256 29.574 29.700 0.217 0.000 0.746 236 E HN 0.814 nan 8.360 nan 0.000 0.450 237 S N 0.811 116.611 115.700 0.166 0.000 2.402 237 S HA -0.207 4.263 4.470 0.000 0.000 0.229 237 S C 1.988 176.630 174.600 0.069 0.000 1.021 237 S CA 1.261 59.571 58.200 0.184 0.000 0.974 237 S CB -0.183 63.192 63.200 0.292 0.000 0.800 237 S HN 0.270 nan 8.310 nan 0.000 0.484 238 E N 1.274 121.520 120.200 0.078 0.000 2.047 238 E HA -0.255 4.095 4.350 0.000 0.000 0.191 238 E C 2.310 178.782 176.600 -0.212 0.000 0.987 238 E CA 1.264 57.573 56.400 -0.153 0.000 0.799 238 E CB -0.263 29.480 29.700 0.072 0.000 0.752 238 E HN 0.585 nan 8.360 nan 0.000 0.449 239 Q N 1.161 120.857 119.800 -0.174 0.000 2.096 239 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 239 Q C 1.927 177.901 176.000 -0.043 0.000 0.982 239 Q CA 2.243 57.926 55.803 -0.200 0.000 0.850 239 Q CB -0.186 28.247 28.738 -0.508 0.000 0.901 239 Q HN 0.372 nan 8.270 nan 0.000 0.422 240 E N -1.046 119.136 120.200 -0.030 0.000 2.058 240 E HA -0.220 4.130 4.350 0.000 0.000 0.194 240 E C 1.734 178.062 176.600 -0.453 0.000 0.997 240 E CA 1.281 57.597 56.400 -0.141 0.000 0.801 240 E CB -0.370 29.302 29.700 -0.047 0.000 0.746 240 E HN 0.509 nan 8.360 nan 0.000 0.450 241 F N 1.359 120.966 119.950 -0.572 0.000 2.095 241 F HA -0.207 4.320 4.527 0.000 0.000 0.298 241 F C 1.878 177.344 175.800 -0.557 0.000 1.104 241 F CA 1.476 59.049 58.000 -0.712 0.000 1.232 241 F CB -0.311 37.864 39.000 -1.375 0.000 0.987 241 F HN 0.009 nan 8.300 nan 0.000 0.475 242 L N -0.537 120.326 121.223 -0.601 0.000 2.056 242 L HA -0.224 4.116 4.340 0.000 0.000 0.207 242 L C 2.601 179.312 176.870 -0.265 0.000 1.078 242 L CA 1.754 56.333 54.840 -0.435 0.000 0.749 242 L CB -1.140 40.804 42.059 -0.192 0.000 0.901 242 L HN 0.458 nan 8.230 nan 0.000 0.433 243 Y N -0.350 119.822 120.300 -0.214 0.000 2.337 243 Y HA -0.025 4.525 4.550 0.000 0.000 0.293 243 Y C 2.283 178.082 175.900 -0.169 0.000 1.123 243 Y CA 0.466 58.489 58.100 -0.129 0.000 1.201 243 Y CB -0.601 37.816 38.460 -0.071 0.000 1.011 243 Y HN -0.093 nan 8.280 nan 0.000 0.545 244 K N 0.358 120.291 120.400 -0.779 0.000 2.026 244 K HA -0.108 4.212 4.320 0.000 0.000 0.208 244 K C 1.962 178.291 176.600 -0.452 0.000 1.048 244 K CA 2.116 58.063 56.287 -0.567 0.000 0.929 244 K CB -0.408 31.731 32.500 -0.602 0.000 0.713 244 K HN 0.392 nan 8.250 nan 0.000 0.439 245 T N 1.170 115.326 114.554 -0.662 0.000 2.788 245 T HA -0.117 4.233 4.350 0.000 0.000 0.268 245 T C 2.017 176.310 174.700 -0.679 0.000 1.044 245 T CA 1.202 62.791 62.100 -0.852 0.000 1.139 245 T CB -0.246 67.715 68.868 -1.512 0.000 0.867 245 T HN 0.297 nan 8.240 nan 0.000 0.454 246 A N 1.187 123.797 122.820 -0.350 0.000 1.940 246 A HA 0.266 4.586 4.320 0.000 0.000 0.219 246 A C 2.155 179.795 177.584 0.094 0.000 1.176 246 A CA 1.465 53.517 52.037 0.024 0.000 0.631 246 A CB -1.433 17.682 19.000 0.192 0.000 0.814 246 A HN 0.939 nan 8.150 nan 0.000 0.446 247 G N -2.076 106.715 108.800 -0.015 0.000 2.356 247 G HA2 0.150 4.110 3.960 0.000 0.000 0.296 247 G HA3 0.150 4.110 3.960 0.000 0.000 0.296 247 G C 1.467 176.391 174.900 0.040 0.000 1.022 247 G CA 1.060 46.155 45.100 -0.008 0.000 0.961 247 G HN 2.162 nan 8.290 nan 0.000 0.510 248 G N -2.274 106.572 108.800 0.075 0.000 2.175 248 G HA2 -0.192 3.768 3.960 0.000 0.000 0.244 248 G HA3 -0.192 3.768 3.960 0.000 0.000 0.244 248 G C 0.430 175.353 174.900 0.039 0.000 0.982 248 G CA 0.523 45.654 45.100 0.051 0.000 0.641 248 G HN 1.302 nan 8.290 nan 0.000 0.527 249 L N 0.742 122.008 121.223 0.071 0.000 2.379 249 L HA 0.672 5.012 4.340 0.000 0.000 0.269 249 L C 0.848 177.693 176.870 -0.043 0.000 1.084 249 L CA -1.151 53.669 54.840 -0.033 0.000 0.802 249 L CB 1.281 43.264 42.059 -0.127 0.000 1.175 249 L HN 0.062 nan 8.230 nan 0.000 0.448 250 I N 1.351 121.802 120.570 -0.199 0.000 2.353 250 I HA 0.273 4.443 4.170 0.000 0.000 0.293 250 I C -1.142 174.752 176.117 -0.371 0.000 0.992 250 I CA -0.301 60.864 61.300 -0.225 0.000 1.268 250 I CB 0.672 38.491 38.000 -0.301 0.000 1.387 250 I HN 0.356 nan 8.210 nan 0.000 0.478 251 Y N 3.686 123.883 120.300 -0.172 0.000 2.354 251 Y HA 0.276 4.826 4.550 0.000 0.000 0.330 251 Y C -0.567 175.319 175.900 -0.024 0.000 1.011 251 Y CA -0.733 57.326 58.100 -0.069 0.000 1.099 251 Y CB 1.308 39.740 38.460 -0.046 0.000 1.179 251 Y HN 0.516 nan 8.280 nan 0.000 0.442 252 W N 6.009 127.449 121.300 0.234 0.000 2.314 252 W HA 0.255 4.916 4.660 0.001 0.000 0.339 252 W C 0.395 177.039 176.519 0.209 0.000 1.293 252 W CA -0.174 57.321 57.345 0.251 0.000 1.288 252 W CB 0.339 29.996 29.460 0.328 0.000 1.186 252 W HN 0.406 nan 8.180 nan 0.000 0.566 253 I N -0.192 120.683 120.570 0.510 0.000 3.264 253 I HA 0.735 4.905 4.170 0.000 0.000 0.309 253 I C 1.181 177.599 176.117 0.502 0.000 1.099 253 I CA -1.222 60.286 61.300 0.348 0.000 0.989 253 I CB 1.270 39.370 38.000 0.166 0.000 1.250 253 I HN 0.472 nan 8.210 nan 0.000 0.478 254 G N 1.683 110.788 108.800 0.508 0.000 3.094 254 G HA2 0.143 4.103 3.960 0.000 0.000 0.208 254 G HA3 0.143 4.103 3.960 0.000 0.000 0.208 254 G C 0.098 175.440 174.900 0.737 0.000 1.189 254 G CA 0.037 45.527 45.100 0.650 0.000 0.856 254 G HN 0.322 nan 8.290 nan 0.000 0.510 255 L N 1.158 122.659 121.223 0.462 0.000 2.281 255 L HA 0.654 4.994 4.340 0.000 0.000 0.285 255 L C 0.007 176.935 176.870 0.097 0.000 1.074 255 L CA 0.108 54.935 54.840 -0.022 0.000 0.817 255 L CB 1.479 43.300 42.059 -0.396 0.000 1.168 255 L HN -0.043 nan 8.230 nan 0.000 0.434 256 T N 4.029 118.603 114.554 0.034 0.000 2.942 256 T HA 0.363 4.713 4.350 0.000 0.000 0.327 256 T C -0.825 173.660 174.700 -0.359 0.000 1.360 256 T CA -0.813 61.131 62.100 -0.259 0.000 1.055 256 T CB 0.989 69.385 68.868 -0.787 0.000 1.261 256 T HN 0.543 nan 8.240 nan 0.000 0.485 257 K N 1.797 121.797 120.400 -0.666 0.000 2.350 257 K HA 0.691 5.011 4.320 0.000 0.000 0.279 257 K C -0.341 175.974 176.600 -0.475 0.000 1.027 257 K CA -0.336 55.488 56.287 -0.771 0.000 0.969 257 K CB 1.016 32.976 32.500 -0.899 0.000 0.954 257 K HN 0.666 nan 8.250 nan 0.000 0.474 258 A N 1.596 124.182 122.820 -0.389 0.000 2.609 258 A HA 0.806 5.126 4.320 0.000 0.000 0.291 258 A C -0.457 176.999 177.584 -0.213 0.000 1.096 258 A CA -0.163 51.724 52.037 -0.251 0.000 0.684 258 A CB 1.495 20.397 19.000 -0.164 0.000 1.282 258 A HN 0.836 nan 8.150 nan 0.000 0.412 259 G N -0.438 108.269 108.800 -0.155 0.000 2.781 259 G HA2 0.012 3.972 3.960 0.000 0.000 0.683 259 G HA3 0.012 3.972 3.960 0.000 0.000 0.683 259 G C 0.700 175.515 174.900 -0.142 0.000 1.390 259 G CA 0.250 45.276 45.100 -0.123 0.000 0.850 259 G HN 1.664 nan 8.290 nan 0.000 0.557 260 M N -0.194 119.340 119.600 -0.109 0.000 2.213 260 M HA -0.061 4.420 4.480 0.000 0.000 0.263 260 M C 2.237 178.462 176.300 -0.127 0.000 1.062 260 M CA 2.615 57.850 55.300 -0.109 0.000 1.105 260 M CB -0.225 32.329 32.600 -0.077 0.000 1.385 260 M HN 0.681 nan 8.290 nan 0.000 0.417 261 E N -0.066 120.058 120.200 -0.126 0.000 2.158 261 E HA 0.090 4.440 4.350 0.000 0.000 0.191 261 E C 1.067 177.550 176.600 -0.196 0.000 0.982 261 E CA 0.996 57.317 56.400 -0.132 0.000 0.823 261 E CB -0.125 29.515 29.700 -0.099 0.000 0.766 261 E HN 0.663 nan 8.360 nan 0.000 0.468 262 G N 1.507 110.154 108.800 -0.255 0.000 2.204 262 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 262 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 262 G C -0.758 173.857 174.900 -0.474 0.000 1.062 262 G CA 0.027 44.893 45.100 -0.390 0.000 0.798 262 G HN 0.122 nan 8.290 nan 0.000 0.496 263 D N -0.541 119.651 120.400 -0.347 0.000 2.362 263 D HA 0.287 4.927 4.640 0.000 0.000 0.242 263 D C 0.903 176.896 176.300 -0.512 0.000 1.132 263 D CA 0.157 53.963 54.000 -0.324 0.000 0.907 263 D CB 0.539 41.254 40.800 -0.142 0.000 1.195 263 D HN 0.326 nan 8.370 nan 0.000 0.429 264 W N 0.985 121.989 121.300 -0.493 0.000 2.158 264 W HA 0.200 4.861 4.660 0.001 0.000 0.339 264 W C 1.053 176.956 176.519 -1.027 0.000 1.294 264 W CA -0.055 56.809 57.345 -0.802 0.000 1.231 264 W CB 0.477 29.333 29.460 -1.007 0.000 1.143 264 W HN 0.232 nan 8.180 nan 0.000 0.571 265 S N 0.826 116.221 115.700 -0.508 0.000 2.720 265 S HA 0.660 5.130 4.470 0.000 0.000 0.287 265 S C -1.690 172.778 174.600 -0.219 0.000 1.168 265 S CA -1.307 56.726 58.200 -0.278 0.000 0.832 265 S CB 1.285 64.439 63.200 -0.077 0.000 1.166 265 S HN 0.465 nan 8.310 nan 0.000 0.493 266 W N 0.220 121.664 121.300 0.241 0.000 2.573 266 W HA 0.607 5.267 4.660 -0.000 0.000 0.326 266 W C 1.177 177.793 176.519 0.161 0.000 1.049 266 W CA -0.880 56.599 57.345 0.224 0.000 1.220 266 W CB 1.910 31.503 29.460 0.221 0.000 1.373 266 W HN 0.582 nan 8.180 nan 0.000 0.507 267 V N 2.813 123.003 119.914 0.460 0.000 2.626 267 V HA -0.237 3.883 4.120 0.000 0.000 0.252 267 V C 1.585 177.681 176.094 0.003 0.000 1.067 267 V CA 2.522 65.001 62.300 0.298 0.000 1.081 267 V CB -0.375 31.708 31.823 0.434 0.000 0.686 267 V HN 0.714 nan 8.190 nan 0.000 0.468 268 D N -1.717 118.663 120.400 -0.033 0.000 2.352 268 D HA -0.044 4.596 4.640 0.000 0.000 0.232 268 D C 0.802 177.053 176.300 -0.081 0.000 1.055 268 D CA 0.778 54.592 54.000 -0.310 0.000 0.891 268 D CB -0.231 40.482 40.800 -0.146 0.000 0.897 268 D HN 0.542 nan 8.370 nan 0.000 0.529 269 D N -1.400 119.045 120.400 0.075 0.000 2.876 269 D HA -0.147 4.493 4.640 0.000 0.000 0.196 269 D C -0.538 175.865 176.300 0.171 0.000 1.014 269 D CA 1.077 55.148 54.000 0.117 0.000 1.012 269 D CB -2.106 38.725 40.800 0.053 0.000 1.080 269 D HN 0.290 nan 8.370 nan 0.000 0.438 270 T N 2.827 117.499 114.554 0.197 0.000 2.822 270 T HA 0.187 4.537 4.350 0.000 0.000 0.288 270 T C -2.223 172.700 174.700 0.371 0.000 0.991 270 T CA -0.312 61.916 62.100 0.214 0.000 1.176 270 T CB 0.814 69.736 68.868 0.089 0.000 0.951 270 T HN -0.029 nan 8.240 nan 0.000 0.526 271 P HA 0.098 nan 4.420 nan 0.000 0.264 271 P C -0.433 177.123 177.300 0.426 0.000 1.193 271 P CA -0.314 62.966 63.100 0.301 0.000 0.763 271 P CB 0.229 32.048 31.700 0.197 0.000 0.810 272 F N 3.847 123.973 119.950 0.295 0.000 2.472 272 F HA 0.203 4.730 4.527 -0.000 0.000 0.364 272 F C 0.726 176.688 175.800 0.269 0.000 1.090 272 F CA -0.198 57.986 58.000 0.307 0.000 1.188 272 F CB 0.219 39.295 39.000 0.127 0.000 1.105 272 F HN 0.173 nan 8.300 nan 0.000 0.536 273 N N 6.329 124.928 118.700 -0.169 0.000 2.527 273 N HA 0.069 4.810 4.740 0.000 0.000 0.236 273 N C 0.794 176.186 175.510 -0.196 0.000 0.999 273 N CA -0.056 52.950 53.050 -0.074 0.000 0.935 273 N CB 0.933 39.424 38.487 0.008 0.000 1.132 273 N HN 0.836 nan 8.380 nan 0.000 0.511 274 K N 2.582 123.027 120.400 0.075 0.000 2.097 274 K HA -0.045 4.275 4.320 0.000 0.000 0.205 274 K C 1.185 177.863 176.600 0.130 0.000 1.050 274 K CA 0.973 57.399 56.287 0.231 0.000 0.938 274 K CB 0.245 32.979 32.500 0.390 0.000 0.718 274 K HN 0.286 nan 8.250 nan 0.000 0.442 275 V N 1.648 121.608 119.914 0.076 0.000 2.287 275 V HA -0.251 3.869 4.120 0.000 0.000 0.248 275 V C 2.145 178.223 176.094 -0.025 0.000 1.053 275 V CA 1.724 64.044 62.300 0.034 0.000 1.027 275 V CB -0.410 31.430 31.823 0.028 0.000 0.646 275 V HN 0.433 nan 8.190 nan 0.000 0.447 276 Q N -0.655 119.119 119.800 -0.043 0.000 2.444 276 Q HA 0.078 4.418 4.340 0.000 0.000 0.206 276 Q C 2.100 177.955 176.000 -0.243 0.000 0.948 276 Q CA 0.612 56.346 55.803 -0.115 0.000 0.946 276 Q CB 0.283 29.002 28.738 -0.032 0.000 1.027 276 Q HN 0.604 nan 8.270 nan 0.000 0.513 277 S N -0.594 115.033 115.700 -0.120 0.000 2.502 277 S HA 0.038 4.508 4.470 0.000 0.000 0.215 277 S C 1.941 176.494 174.600 -0.079 0.000 1.009 277 S CA -0.110 58.060 58.200 -0.051 0.000 0.908 277 S CB 0.468 63.799 63.200 0.218 0.000 0.801 277 S HN 0.077 nan 8.310 nan 0.000 0.505 278 V N 3.946 123.853 119.914 -0.011 0.000 2.324 278 V HA -0.281 3.839 4.120 0.000 0.000 0.250 278 V C 2.536 178.586 176.094 -0.072 0.000 1.060 278 V CA 2.197 64.539 62.300 0.070 0.000 1.042 278 V CB -0.711 31.123 31.823 0.019 0.000 0.650 278 V HN 0.592 nan 8.190 nan 0.000 0.450 279 R N -0.617 119.679 120.500 -0.340 0.000 2.241 279 R HA -0.123 4.217 4.340 0.000 0.000 0.224 279 R C 1.826 177.858 176.300 -0.448 0.000 1.101 279 R CA 1.755 57.598 56.100 -0.428 0.000 0.995 279 R CB -0.507 29.444 30.300 -0.581 0.000 0.870 279 R HN 0.432 nan 8.270 nan 0.000 0.463 280 F N -0.641 119.007 119.950 -0.503 0.000 2.714 280 F HA 0.275 4.802 4.527 -0.000 0.000 0.294 280 F C 0.317 175.497 175.800 -1.033 0.000 1.120 280 F CA -1.370 56.011 58.000 -1.032 0.000 1.398 280 F CB -0.234 37.563 39.000 -2.006 0.000 1.120 280 F HN -0.078 nan 8.300 nan 0.000 0.589 281 W N 1.185 122.279 121.300 -0.343 0.000 2.218 281 W HA 0.398 5.058 4.660 -0.000 0.000 0.326 281 W C 0.347 176.818 176.519 -0.080 0.000 1.276 281 W CA -0.726 56.559 57.345 -0.100 0.000 1.210 281 W CB 0.254 29.708 29.460 -0.010 0.000 1.143 281 W HN -0.281 nan 8.180 nan 0.000 0.563 282 I N 5.459 126.177 120.570 0.246 0.000 2.845 282 I HA -0.104 4.067 4.170 0.000 0.000 0.296 282 I C -1.623 174.568 176.117 0.122 0.000 1.216 282 I CA -1.341 60.039 61.300 0.133 0.000 1.438 282 I CB 0.003 38.078 38.000 0.125 0.000 1.342 282 I HN 0.017 nan 8.210 nan 0.000 0.577 283 P HA -0.005 nan 4.420 nan 0.000 0.262 283 P C 0.747 178.065 177.300 0.029 0.000 1.182 283 P CA 0.768 63.888 63.100 0.033 0.000 0.761 283 P CB 0.510 32.217 31.700 0.011 0.000 0.795 284 G N 1.424 110.230 108.800 0.009 0.000 2.217 284 G HA2 -0.184 3.776 3.960 0.000 0.000 0.246 284 G HA3 -0.184 3.776 3.960 0.000 0.000 0.246 284 G C 0.077 174.964 174.900 -0.021 0.000 0.990 284 G CA -0.262 44.834 45.100 -0.006 0.000 0.627 284 G HN 0.525 nan 8.290 nan 0.000 0.522 285 E N 1.416 121.614 120.200 -0.004 0.000 2.222 285 E HA 0.498 4.848 4.350 0.000 0.000 0.272 285 E C -2.389 173.962 176.600 -0.416 0.000 0.982 285 E CA -1.858 54.508 56.400 -0.057 0.000 0.842 285 E CB 1.631 31.444 29.700 0.188 0.000 1.144 285 E HN 0.254 nan 8.360 nan 0.000 0.397 286 P HA 0.108 nan 4.420 nan 0.000 0.279 286 P C -0.008 177.193 177.300 -0.166 0.000 1.239 286 P CA -0.191 62.628 63.100 -0.469 0.000 0.789 286 P CB 0.656 31.970 31.700 -0.643 0.000 0.933 287 N N 1.411 120.092 118.700 -0.031 0.000 2.197 287 N HA -0.052 4.688 4.740 0.000 0.000 0.201 287 N C 0.226 175.754 175.510 0.030 0.000 1.148 287 N CA -0.249 52.799 53.050 -0.004 0.000 0.883 287 N CB -0.921 37.571 38.487 0.008 0.000 1.012 287 N HN 0.226 nan 8.380 nan 0.000 0.507 288 N N 0.727 119.468 118.700 0.069 0.000 2.667 288 N HA -0.195 4.546 4.740 0.000 0.000 0.263 288 N C -0.746 174.793 175.510 0.047 0.000 1.038 288 N CA 0.721 53.817 53.050 0.078 0.000 0.749 288 N CB -1.395 37.138 38.487 0.076 0.000 0.892 288 N HN 0.608 nan 8.380 nan 0.000 0.546 289 A N 0.808 123.657 122.820 0.049 0.000 2.515 289 A HA 0.504 4.824 4.320 0.000 0.000 0.263 289 A C 1.692 179.289 177.584 0.023 0.000 1.096 289 A CA 0.710 52.769 52.037 0.037 0.000 0.769 289 A CB -0.394 18.634 19.000 0.047 0.000 1.040 289 A HN 1.630 nan 8.150 nan 0.000 0.505 290 G N 2.779 111.590 108.800 0.017 0.000 2.160 290 G HA2 -0.258 3.702 3.960 0.000 0.000 0.251 290 G HA3 -0.258 3.702 3.960 0.000 0.000 0.251 290 G C 0.345 175.248 174.900 0.006 0.000 1.008 290 G CA 0.386 45.492 45.100 0.010 0.000 0.724 290 G HN 1.430 nan 8.290 nan 0.000 0.514 291 N N -1.286 117.424 118.700 0.017 0.000 2.696 291 N HA -0.189 4.551 4.740 0.000 0.000 0.249 291 N C 0.623 176.152 175.510 0.032 0.000 1.090 291 N CA 1.721 54.794 53.050 0.040 0.000 0.716 291 N CB -1.062 37.449 38.487 0.039 0.000 1.020 291 N HN 0.800 nan 8.380 nan 0.000 0.548 292 N N 0.066 118.707 118.700 -0.097 0.000 2.184 292 N HA 0.074 4.814 4.740 0.000 0.000 0.234 292 N C -1.152 173.989 175.510 -0.615 0.000 1.282 292 N CA 0.008 52.855 53.050 -0.339 0.000 0.877 292 N CB 0.649 39.051 38.487 -0.141 0.000 1.184 292 N HN 0.229 nan 8.380 nan 0.000 0.510 293 E N 0.541 120.506 120.200 -0.391 0.000 2.042 293 E HA 0.142 4.492 4.350 0.000 0.000 0.260 293 E C -0.394 176.223 176.600 0.029 0.000 0.975 293 E CA -0.258 56.072 56.400 -0.116 0.000 0.799 293 E CB 0.330 30.099 29.700 0.115 0.000 1.131 293 E HN 0.371 nan 8.360 nan 0.000 0.423 294 H N -0.028 119.065 119.070 0.039 0.000 2.672 294 H HA 0.229 4.785 4.556 0.001 0.000 0.277 294 H C 0.060 175.271 175.328 -0.195 0.000 1.074 294 H CA -0.449 55.488 56.048 -0.185 0.000 1.173 294 H CB 0.235 29.835 29.762 -0.269 0.000 1.558 294 H HN 0.280 nan 8.280 nan 0.000 0.539 295 c N -0.007 118.676 118.600 0.139 0.000 2.971 295 c HA 0.822 5.392 4.570 0.000 0.000 0.310 295 c C 0.905 175.284 174.090 0.483 0.000 1.285 295 c CA -0.767 55.560 56.329 -0.003 0.000 1.593 295 c CB 1.952 44.041 42.510 -0.702 0.000 2.076 295 c HN 0.584 nan 8.230 nan 0.000 0.472 296 G N 1.544 110.591 108.800 0.411 0.000 2.542 296 G HA2 0.688 4.648 3.960 0.000 0.000 0.311 296 G HA3 0.688 4.648 3.960 0.000 0.000 0.311 296 G C -1.276 173.855 174.900 0.384 0.000 1.298 296 G CA -0.366 44.891 45.100 0.261 0.000 0.973 296 G HN 0.900 nan 8.290 nan 0.000 0.487 297 N N -0.176 118.599 118.700 0.125 0.000 2.469 297 N HA 0.571 5.311 4.740 0.000 0.000 0.286 297 N C -1.041 174.441 175.510 -0.047 0.000 1.275 297 N CA -1.031 52.019 53.050 -0.001 0.000 0.790 297 N CB 1.504 39.727 38.487 -0.439 0.000 1.446 297 N HN 0.351 nan 8.380 nan 0.000 0.501 298 I N 0.436 121.015 120.570 0.015 0.000 2.342 298 I HA 0.224 4.394 4.170 0.000 0.000 0.291 298 I C 1.143 177.282 176.117 0.037 0.000 1.010 298 I CA -0.212 61.155 61.300 0.112 0.000 1.308 298 I CB 1.226 39.323 38.000 0.161 0.000 1.400 298 I HN 0.728 nan 8.210 nan 0.000 0.488 299 K N 4.869 125.292 120.400 0.038 0.000 2.418 299 K HA 0.367 4.687 4.320 0.000 0.000 0.208 299 K C 0.538 177.140 176.600 0.004 0.000 1.261 299 K CA 0.001 56.277 56.287 -0.019 0.000 0.874 299 K CB 0.645 33.116 32.500 -0.047 0.000 1.451 299 K HN 0.627 nan 8.250 nan 0.000 0.466 300 A N 2.663 125.480 122.820 -0.004 0.000 2.322 300 A HA 0.360 4.680 4.320 0.000 0.000 0.269 300 A C -2.380 175.150 177.584 -0.090 0.000 1.094 300 A CA -1.229 50.783 52.037 -0.042 0.000 0.807 300 A CB 0.153 19.118 19.000 -0.057 0.000 1.047 300 A HN 0.205 nan 8.150 nan 0.000 0.487 301 P HA 0.202 nan 4.420 nan 0.000 0.225 301 P C -0.560 176.443 177.300 -0.495 0.000 1.813 301 P CA 0.357 63.395 63.100 -0.104 0.000 1.013 301 P CB 0.060 31.778 31.700 0.030 0.000 1.961 302 S N 0.648 115.742 115.700 -1.010 0.000 2.587 302 S HA 0.297 4.767 4.470 0.000 0.000 0.269 302 S C 0.787 174.815 174.600 -0.953 0.000 1.154 302 S CA -0.674 56.950 58.200 -0.960 0.000 0.824 302 S CB 0.579 63.552 63.200 -0.379 0.000 1.118 302 S HN 0.042 nan 8.310 nan 0.000 0.462 303 L N 1.530 122.463 121.223 -0.483 0.000 2.127 303 L HA -0.006 4.334 4.340 0.000 0.000 0.211 303 L C 1.063 177.867 176.870 -0.110 0.000 1.089 303 L CA 1.166 55.938 54.840 -0.113 0.000 0.757 303 L CB -0.203 41.891 42.059 0.057 0.000 0.899 303 L HN 0.653 nan 8.230 nan 0.000 0.434 304 Q N -0.303 119.402 119.800 -0.158 0.000 2.553 304 Q HA 0.240 4.580 4.340 0.000 0.000 0.221 304 Q C 0.531 176.453 176.000 -0.131 0.000 1.219 304 Q CA 0.161 55.888 55.803 -0.127 0.000 0.955 304 Q CB 0.878 29.570 28.738 -0.077 0.000 1.399 304 Q HN 0.323 nan 8.270 nan 0.000 0.551 305 A N 2.026 124.756 122.820 -0.150 0.000 2.242 305 A HA 0.133 4.453 4.320 0.000 0.000 0.205 305 A C -0.309 177.357 177.584 0.137 0.000 1.353 305 A CA -0.342 51.669 52.037 -0.044 0.000 1.005 305 A CB 0.497 19.470 19.000 -0.044 0.000 1.127 305 A HN 0.511 nan 8.150 nan 0.000 0.498 306 W N 0.866 122.112 121.300 -0.091 0.000 2.170 306 W HA 0.567 5.228 4.660 0.000 0.000 0.336 306 W C 0.191 176.749 176.519 0.065 0.000 1.283 306 W CA -0.745 56.486 57.345 -0.189 0.000 1.224 306 W CB -0.182 28.836 29.460 -0.738 0.000 1.132 306 W HN 0.366 nan 8.180 nan 0.000 0.571 307 N N 1.427 120.304 118.700 0.296 0.000 2.242 307 N HA 0.202 4.942 4.740 0.000 0.000 0.292 307 N C -1.484 174.238 175.510 0.353 0.000 1.125 307 N CA -0.567 52.687 53.050 0.340 0.000 0.783 307 N CB 1.390 39.961 38.487 0.141 0.000 1.558 307 N HN 0.291 nan 8.380 nan 0.000 0.472 308 D N 1.530 122.183 120.400 0.422 0.000 2.255 308 D HA 0.617 5.257 4.640 0.000 0.000 0.249 308 D C -0.838 175.644 176.300 0.302 0.000 1.078 308 D CA -0.547 53.691 54.000 0.397 0.000 0.896 308 D CB 1.422 42.505 40.800 0.471 0.000 1.194 308 D HN 0.605 nan 8.370 nan 0.000 0.429 309 A N 1.949 124.994 122.820 0.375 0.000 2.606 309 A HA 0.629 4.949 4.320 0.000 0.000 0.293 309 A C -2.991 174.859 177.584 0.443 0.000 1.082 309 A CA -1.585 50.668 52.037 0.361 0.000 0.685 309 A CB 1.299 20.478 19.000 0.298 0.000 1.284 309 A HN 0.421 nan 8.150 nan 0.000 0.408 310 P HA 0.196 nan 4.420 nan 0.000 0.268 310 P C 0.653 178.189 177.300 0.394 0.000 1.204 310 P CA -0.183 63.055 63.100 0.229 0.000 0.768 310 P CB 0.384 32.173 31.700 0.149 0.000 0.842 311 c N 1.398 120.090 118.600 0.155 0.000 2.419 311 c HA -0.095 4.475 4.570 0.000 0.000 0.283 311 c C 1.673 175.873 174.090 0.184 0.000 1.373 311 c CA 0.964 57.316 56.329 0.038 0.000 1.781 311 c CB -1.256 41.189 42.510 -0.109 0.000 1.886 311 c HN 0.603 nan 8.230 nan 0.000 0.520 312 D N 0.175 120.692 120.400 0.197 0.000 2.340 312 D HA 0.065 4.705 4.640 0.000 0.000 0.220 312 D C 0.707 177.135 176.300 0.214 0.000 1.039 312 D CA 0.634 54.741 54.000 0.178 0.000 0.866 312 D CB 0.020 40.883 40.800 0.105 0.000 0.913 312 D HN 0.403 nan 8.370 nan 0.000 0.523 313 K N 0.755 121.353 120.400 0.329 0.000 2.154 313 K HA 0.226 4.547 4.320 0.000 0.000 0.264 313 K C 0.054 176.768 176.600 0.190 0.000 1.008 313 K CA -0.285 56.105 56.287 0.172 0.000 0.937 313 K CB 0.972 33.542 32.500 0.116 0.000 1.002 313 K HN -0.072 nan 8.250 nan 0.000 0.469 314 T N 0.070 114.526 114.554 -0.164 0.000 2.795 314 T HA 0.686 5.036 4.350 0.000 0.000 0.282 314 T C -0.573 173.793 174.700 -0.557 0.000 0.980 314 T CA -0.564 61.486 62.100 -0.083 0.000 1.012 314 T CB 0.143 69.005 68.868 -0.010 0.000 0.936 314 T HN 0.234 nan 8.240 nan 0.000 0.457 315 F N 0.757 120.728 119.950 0.034 0.000 2.664 315 F HA 0.566 5.093 4.527 0.000 0.000 0.317 315 F C 0.073 175.878 175.800 0.009 0.000 1.108 315 F CA -1.547 56.333 58.000 -0.200 0.000 0.957 315 F CB 1.408 40.006 39.000 -0.671 0.000 1.365 315 F HN 0.501 nan 8.300 nan 0.000 0.475 316 L N 1.341 122.602 121.223 0.062 0.000 2.473 316 L HA 0.292 4.632 4.340 0.000 0.000 0.265 316 L C -0.585 176.443 176.870 0.265 0.000 1.243 316 L CA 0.091 54.907 54.840 -0.041 0.000 0.822 316 L CB 0.074 41.817 42.059 -0.527 0.000 1.101 316 L HN 0.616 nan 8.230 nan 0.000 0.507 317 F N -1.295 118.812 119.950 0.262 0.000 2.686 317 F HA 0.765 5.293 4.527 0.001 0.000 0.311 317 F C -1.102 174.792 175.800 0.157 0.000 1.128 317 F CA -1.253 56.925 58.000 0.298 0.000 0.946 317 F CB 1.215 40.357 39.000 0.236 0.000 1.336 317 F HN 0.045 nan 8.300 nan 0.000 0.457 318 I N 2.169 122.873 120.570 0.223 0.000 2.468 318 I HA 0.429 4.600 4.170 0.000 0.000 0.285 318 I C -0.977 175.223 176.117 0.138 0.000 1.039 318 I CA -0.524 60.702 61.300 -0.124 0.000 1.074 318 I CB 1.640 39.341 38.000 -0.499 0.000 1.228 318 I HN 0.734 nan 8.210 nan 0.000 0.436 319 c N 4.554 123.277 118.600 0.205 0.000 2.398 319 c HA 0.518 5.089 4.570 0.000 0.000 0.364 319 c C 0.279 174.514 174.090 0.241 0.000 1.219 319 c CA -0.693 55.794 56.329 0.263 0.000 2.312 319 c CB 1.065 43.783 42.510 0.346 0.000 2.428 319 c HN 0.692 nan 8.230 nan 0.000 0.564 320 K N 1.646 122.160 120.400 0.191 0.000 2.426 320 K HA 0.558 4.879 4.320 0.000 0.000 0.254 320 K C -0.875 175.783 176.600 0.096 0.000 0.936 320 K CA -0.380 55.904 56.287 -0.005 0.000 0.801 320 K CB 0.956 33.381 32.500 -0.125 0.000 1.139 320 K HN 0.835 nan 8.250 nan 0.000 0.424 321 R N 5.451 126.015 120.500 0.106 0.000 2.476 321 R HA 0.421 4.761 4.340 0.000 0.000 0.305 321 R C -2.545 173.805 176.300 0.082 0.000 0.965 321 R CA -1.840 54.305 56.100 0.075 0.000 0.867 321 R CB 1.395 31.658 30.300 -0.063 0.000 1.176 321 R HN 0.387 nan 8.270 nan 0.000 0.447 322 P HA -0.088 nan 4.420 nan 0.000 0.268 322 P C -1.419 175.986 177.300 0.175 0.000 1.205 322 P CA 0.077 63.220 63.100 0.072 0.000 0.771 322 P CB 0.340 32.059 31.700 0.030 0.000 0.858 323 Y N 4.230 124.574 120.300 0.074 0.000 2.336 323 Y HA 0.362 4.913 4.550 0.000 0.000 0.335 323 Y C -0.699 175.239 175.900 0.064 0.000 1.046 323 Y CA -0.514 57.665 58.100 0.131 0.000 1.198 323 Y CB 0.585 39.110 38.460 0.109 0.000 1.182 323 Y HN 0.100 nan 8.280 nan 0.000 0.502 324 V N 7.840 127.415 119.914 -0.564 0.000 2.525 324 V HA 0.408 4.528 4.120 0.000 0.000 0.299 324 V C -1.849 173.796 176.094 -0.749 0.000 1.034 324 V CA -1.949 59.999 62.300 -0.586 0.000 0.863 324 V CB 0.775 32.452 31.823 -0.245 0.000 0.999 324 V HN 0.784 nan 8.190 nan 0.000 0.423 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.876 63.100 -0.373 0.000 0.800 325 P CB 0.000 31.594 31.700 -0.177 0.000 0.726