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 1y52_1_Y DATA FIRST_RESID 203 DATA SEQUENCE KcSLTGKWTN NLGSIMTIRA VNSRGEFTGT YLTAVADNPG NITLSPLLGI DATA SEQUENCE QHKRASQPTF GFTVHWNFSE STTVFTGQcF IDRNGKEVLK TMWLLRSSVN DATA SEQUENCE DISYDWKATR VGYNNFTRLS 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 203 K HA 0.000 nan 4.320 nan 0.000 0.191 203 K C 0.000 176.626 176.600 0.043 0.000 0.988 203 K CA 0.000 56.308 56.287 0.035 0.000 0.838 203 K CB 0.000 32.516 32.500 0.027 0.000 1.064 204 c N 4.368 122.997 118.600 0.048 0.000 2.223 204 c HA 0.733 5.304 4.570 0.000 0.000 0.324 204 c C -0.209 173.907 174.090 0.045 0.000 1.196 204 c CA -0.156 56.211 56.329 0.064 0.000 1.628 204 c CB -1.240 41.308 42.510 0.063 0.000 2.229 204 c HN 0.685 nan 8.230 nan 0.000 0.486 205 S N 4.867 120.600 115.700 0.055 0.000 2.578 205 S HA 0.656 5.127 4.470 0.000 0.000 0.301 205 S C 0.122 174.752 174.600 0.049 0.000 1.091 205 S CA -0.752 57.458 58.200 0.015 0.000 1.032 205 S CB 1.453 64.655 63.200 0.004 0.000 1.064 205 S HN 0.473 nan 8.310 nan 0.000 0.508 206 L N 1.198 122.358 121.223 -0.104 0.000 2.513 206 L HA 0.269 4.609 4.340 0.000 0.000 0.222 206 L C 1.243 178.094 176.870 -0.032 0.000 1.096 206 L CA 0.796 55.511 54.840 -0.208 0.000 0.857 206 L CB -0.732 40.852 42.059 -0.793 0.000 1.026 206 L HN 0.779 nan 8.230 nan 0.000 0.469 207 T N 0.539 115.046 114.554 -0.078 0.000 2.934 207 T HA 0.453 4.804 4.350 0.000 0.000 0.306 207 T C 0.566 175.244 174.700 -0.036 0.000 1.042 207 T CA 0.918 62.979 62.100 -0.065 0.000 1.145 207 T CB 0.288 69.118 68.868 -0.063 0.000 0.982 207 T HN 0.575 nan 8.240 nan 0.000 0.544 208 G N 2.209 110.972 108.800 -0.061 0.000 2.331 208 G HA2 0.044 4.005 3.960 0.000 0.000 0.479 208 G HA3 0.044 4.005 3.960 0.000 0.000 0.479 208 G C -1.239 173.549 174.900 -0.186 0.000 1.262 208 G CA -0.884 44.114 45.100 -0.170 0.000 1.029 208 G HN 0.758 nan 8.290 nan 0.000 0.487 209 K N -0.740 119.455 120.400 -0.341 0.000 2.164 209 K HA 0.691 5.011 4.320 0.000 0.000 0.258 209 K C -1.337 175.004 176.600 -0.432 0.000 0.951 209 K CA -0.762 55.387 56.287 -0.231 0.000 0.844 209 K CB 1.202 33.610 32.500 -0.154 0.000 1.099 209 K HN 0.496 nan 8.250 nan 0.000 0.435 210 W N 0.505 121.768 121.300 -0.062 0.000 3.033 210 W HA 0.373 5.033 4.660 0.000 0.000 0.336 210 W C -0.400 176.169 176.519 0.083 0.000 1.173 210 W CA -0.627 56.734 57.345 0.027 0.000 1.185 210 W CB 2.084 31.562 29.460 0.031 0.000 1.425 210 W HN 0.355 nan 8.180 nan 0.000 0.536 211 T N 1.792 116.572 114.554 0.377 0.000 2.906 211 T HA 0.518 4.868 4.350 0.000 0.000 0.295 211 T C -0.591 174.195 174.700 0.144 0.000 1.061 211 T CA -0.559 61.669 62.100 0.213 0.000 1.000 211 T CB 0.763 69.686 68.868 0.090 0.000 1.103 211 T HN 0.506 nan 8.240 nan 0.000 0.486 212 N N 1.737 120.364 118.700 -0.123 0.000 0.000 212 N HA 0.322 5.062 4.740 0.000 0.000 0.000 212 N C 1.063 176.491 175.510 -0.137 0.000 0.000 212 N CA -0.769 52.062 53.050 -0.365 0.000 0.000 212 N CB 0.193 38.064 38.487 -1.028 0.000 0.000 212 N HN 0.598 nan 8.380 nan 0.000 0.000 213 N N -0.203 118.431 118.700 -0.110 0.000 2.443 213 N HA -0.120 4.621 4.740 0.000 0.000 0.184 213 N C 0.835 176.335 175.510 -0.017 0.000 1.037 213 N CA 0.878 53.918 53.050 -0.017 0.000 0.896 213 N CB -0.241 38.270 38.487 0.041 0.000 0.959 213 N HN 0.582 nan 8.380 nan 0.000 0.442 214 L N -0.916 120.284 121.223 -0.038 0.000 2.567 214 L HA 0.264 4.605 4.340 0.000 0.000 0.225 214 L C 1.439 178.306 176.870 -0.004 0.000 1.119 214 L CA 0.477 55.310 54.840 -0.012 0.000 0.871 214 L CB -0.136 41.922 42.059 -0.000 0.000 1.036 214 L HN 0.359 nan 8.230 nan 0.000 0.459 215 G N -0.563 108.230 108.800 -0.012 0.000 2.176 215 G HA2 -0.251 3.710 3.960 0.000 0.000 0.232 215 G HA3 -0.251 3.710 3.960 0.000 0.000 0.232 215 G C 0.310 175.210 174.900 -0.000 0.000 0.986 215 G CA 0.167 45.265 45.100 -0.003 0.000 0.643 215 G HN 0.289 nan 8.290 nan 0.000 0.522 216 S N -0.080 115.622 115.700 0.003 0.000 2.579 216 S HA 0.602 5.073 4.470 0.000 0.000 0.275 216 S C 0.435 174.998 174.600 -0.061 0.000 1.345 216 S CA 0.227 58.424 58.200 -0.004 0.000 1.031 216 S CB 1.241 64.491 63.200 0.083 0.000 0.892 216 S HN 0.424 nan 8.310 nan 0.000 0.529 217 I N 2.481 122.977 120.570 -0.123 0.000 2.465 217 I HA 0.461 4.631 4.170 0.000 0.000 0.291 217 I C -0.237 175.734 176.117 -0.243 0.000 1.014 217 I CA -0.481 60.760 61.300 -0.098 0.000 1.093 217 I CB 1.508 39.483 38.000 -0.043 0.000 1.267 217 I HN 0.609 nan 8.210 nan 0.000 0.431 218 M N 3.774 123.284 119.600 -0.149 0.000 2.518 218 M HA 0.676 5.157 4.480 0.000 0.000 0.300 218 M C -1.408 174.879 176.300 -0.020 0.000 1.175 218 M CA -0.351 54.837 55.300 -0.187 0.000 0.890 218 M CB 2.364 34.756 32.600 -0.346 0.000 1.710 218 M HN 0.291 nan 8.290 nan 0.000 0.453 219 T N 3.761 118.290 114.554 -0.041 0.000 2.809 219 T HA 0.644 4.994 4.350 0.000 0.000 0.284 219 T C -0.519 174.153 174.700 -0.048 0.000 0.992 219 T CA -0.416 61.672 62.100 -0.019 0.000 0.957 219 T CB 0.820 69.674 68.868 -0.024 0.000 0.942 219 T HN 0.598 nan 8.240 nan 0.000 0.439 220 I N 3.229 123.769 120.570 -0.050 0.000 2.377 220 I HA 0.440 4.611 4.170 0.000 0.000 0.293 220 I C 0.917 176.998 176.117 -0.060 0.000 0.987 220 I CA -0.942 60.295 61.300 -0.105 0.000 1.185 220 I CB 1.537 39.353 38.000 -0.307 0.000 1.341 220 I HN 0.396 nan 8.210 nan 0.000 0.455 221 R N 3.346 123.835 120.500 -0.018 0.000 2.611 221 R HA 0.589 4.929 4.340 0.000 0.000 0.243 221 R C 0.141 176.439 176.300 -0.003 0.000 1.260 221 R CA -0.769 55.327 56.100 -0.007 0.000 1.095 221 R CB 0.261 30.568 30.300 0.011 0.000 1.259 221 R HN 0.683 nan 8.270 nan 0.000 0.575 222 A N 0.865 123.688 122.820 0.005 0.000 2.540 222 A HA 0.172 4.492 4.320 0.000 0.000 0.239 222 A C -0.018 177.591 177.584 0.042 0.000 1.061 222 A CA -0.205 51.837 52.037 0.008 0.000 0.758 222 A CB 0.147 19.151 19.000 0.006 0.000 0.991 222 A HN 0.321 nan 8.150 nan 0.000 0.502 223 V N 4.757 124.692 119.914 0.035 0.000 2.406 223 V HA 0.167 4.287 4.120 0.000 0.000 0.272 223 V C 0.641 176.769 176.094 0.056 0.000 1.043 223 V CA -0.583 61.765 62.300 0.081 0.000 0.915 223 V CB 0.513 32.368 31.823 0.054 0.000 0.988 223 V HN 1.100 nan 8.190 nan 0.000 0.466 224 N N 3.840 122.576 118.700 0.059 0.000 2.328 224 N HA 0.053 4.793 4.740 0.000 0.000 0.277 224 N C 1.386 176.915 175.510 0.031 0.000 1.286 224 N CA 0.117 53.187 53.050 0.033 0.000 0.949 224 N CB 0.172 38.671 38.487 0.020 0.000 1.136 224 N HN 0.514 nan 8.380 nan 0.000 0.550 225 S N -1.345 114.366 115.700 0.020 0.000 2.489 225 S HA 0.009 4.479 4.470 0.000 0.000 0.228 225 S C 1.258 175.869 174.600 0.019 0.000 0.995 225 S CA 0.163 58.374 58.200 0.019 0.000 0.934 225 S CB -0.324 62.884 63.200 0.013 0.000 0.771 225 S HN 0.579 nan 8.310 nan 0.000 0.522 226 R N 0.746 121.253 120.500 0.012 0.000 2.310 226 R HA 0.288 4.629 4.340 0.000 0.000 0.202 226 R C 1.513 177.816 176.300 0.005 0.000 0.933 226 R CA 0.405 56.507 56.100 0.003 0.000 1.054 226 R CB -0.265 30.029 30.300 -0.010 0.000 0.985 226 R HN 0.576 nan 8.270 nan 0.000 0.489 227 G N 1.425 110.246 108.800 0.036 0.000 2.159 227 G HA2 -0.306 3.654 3.960 0.000 0.000 0.256 227 G HA3 -0.306 3.654 3.960 0.000 0.000 0.256 227 G C -0.273 174.698 174.900 0.118 0.000 0.977 227 G CA -0.066 45.081 45.100 0.078 0.000 0.652 227 G HN 0.413 nan 8.290 nan 0.000 0.531 228 E N -0.331 119.896 120.200 0.046 0.000 2.331 228 E HA 0.598 4.948 4.350 0.000 0.000 0.272 228 E C 0.087 176.729 176.600 0.069 0.000 1.036 228 E CA -0.143 56.236 56.400 -0.036 0.000 0.864 228 E CB 0.569 30.224 29.700 -0.075 0.000 1.035 228 E HN 0.644 nan 8.360 nan 0.000 0.408 229 F N -1.462 118.462 119.950 -0.043 0.000 2.631 229 F HA 0.599 5.126 4.527 0.000 0.000 0.308 229 F C -0.424 175.331 175.800 -0.074 0.000 1.097 229 F CA -1.089 56.872 58.000 -0.066 0.000 0.952 229 F CB 1.139 40.080 39.000 -0.098 0.000 1.307 229 F HN 0.336 nan 8.300 nan 0.000 0.450 230 T N -1.027 113.598 114.554 0.119 0.000 2.938 230 T HA 0.998 5.348 4.350 0.000 0.000 0.285 230 T C -0.260 174.495 174.700 0.091 0.000 1.028 230 T CA -0.389 61.734 62.100 0.039 0.000 1.005 230 T CB 1.559 70.424 68.868 -0.004 0.000 1.157 230 T HN 1.726 nan 8.240 nan 0.000 0.550 231 G N -0.164 108.651 108.800 0.024 0.000 2.428 231 G HA2 0.593 4.553 3.960 0.000 0.000 0.304 231 G HA3 0.593 4.553 3.960 0.000 0.000 0.304 231 G C -0.908 173.991 174.900 -0.001 0.000 1.303 231 G CA -0.228 44.871 45.100 -0.002 0.000 0.825 231 G HN 1.339 nan 8.290 nan 0.000 0.484 232 T N -2.844 111.713 114.554 0.006 0.000 2.906 232 T HA 0.713 5.063 4.350 0.000 0.000 0.295 232 T C -1.779 172.978 174.700 0.095 0.000 1.061 232 T CA -0.723 61.410 62.100 0.056 0.000 1.000 232 T CB 2.414 71.313 68.868 0.053 0.000 1.103 232 T HN 1.016 nan 8.240 nan 0.000 0.486 233 Y N 1.415 121.742 120.300 0.043 0.000 2.354 233 Y HA 0.644 5.194 4.550 0.000 0.000 0.330 233 Y C -1.640 174.399 175.900 0.233 0.000 1.011 233 Y CA -1.486 56.682 58.100 0.113 0.000 1.099 233 Y CB 1.838 40.344 38.460 0.076 0.000 1.179 233 Y HN 0.811 nan 8.280 nan 0.000 0.442 234 L N 6.290 127.617 121.223 0.173 0.000 2.301 234 L HA 0.448 4.788 4.340 0.000 0.000 0.278 234 L C -0.158 176.860 176.870 0.246 0.000 1.022 234 L CA -0.090 54.886 54.840 0.228 0.000 0.854 234 L CB 1.036 43.145 42.059 0.083 0.000 1.226 234 L HN 0.680 nan 8.230 nan 0.000 0.429 235 T N 2.906 117.737 114.554 0.461 0.000 2.907 235 T HA 0.472 4.822 4.350 0.000 0.000 0.298 235 T C 1.217 175.990 174.700 0.120 0.000 1.017 235 T CA 0.227 62.549 62.100 0.370 0.000 1.118 235 T CB 1.273 70.325 68.868 0.307 0.000 0.948 235 T HN 0.760 nan 8.240 nan 0.000 0.531 236 A N 4.039 126.906 122.820 0.079 0.000 2.169 236 A HA 0.413 4.733 4.320 0.000 0.000 0.212 236 A C 0.805 178.378 177.584 -0.020 0.000 1.153 236 A CA 0.787 52.833 52.037 0.014 0.000 0.756 236 A CB -0.225 18.783 19.000 0.013 0.000 0.813 236 A HN 1.074 nan 8.150 nan 0.000 0.471 237 V N -5.223 114.675 119.914 -0.028 0.000 3.007 237 V HA 0.957 5.077 4.120 0.000 0.000 0.311 237 V C -0.552 175.472 176.094 -0.115 0.000 1.120 237 V CA -0.482 61.779 62.300 -0.064 0.000 0.980 237 V CB 1.146 32.940 31.823 -0.048 0.000 1.033 237 V HN 1.073 nan 8.190 nan 0.000 0.429 238 A N 1.520 124.272 122.820 -0.113 0.000 2.564 238 A HA 0.671 4.991 4.320 0.000 0.000 0.291 238 A C 0.138 177.669 177.584 -0.089 0.000 1.102 238 A CA -0.000 51.962 52.037 -0.124 0.000 0.660 238 A CB 1.185 20.156 19.000 -0.048 0.000 1.283 238 A HN 0.756 nan 8.150 nan 0.000 0.430 239 D N 0.622 120.969 120.400 -0.088 0.000 2.123 239 D HA -0.083 4.557 4.640 0.000 0.000 0.196 239 D C -0.149 176.128 176.300 -0.039 0.000 0.992 239 D CA 1.526 55.489 54.000 -0.062 0.000 0.833 239 D CB 0.102 40.859 40.800 -0.071 0.000 0.954 239 D HN 0.446 nan 8.370 nan 0.000 0.455 240 N N 0.365 119.054 118.700 -0.019 0.000 2.804 240 N HA 0.139 4.880 4.740 0.000 0.000 0.251 240 N C -2.104 173.369 175.510 -0.061 0.000 1.250 240 N CA -1.010 52.026 53.050 -0.022 0.000 0.820 240 N CB 2.209 40.700 38.487 0.006 0.000 1.156 240 N HN -0.014 nan 8.380 nan 0.000 0.512 241 P HA -0.038 nan 4.420 nan 0.000 0.222 241 P C 1.449 178.657 177.300 -0.154 0.000 1.147 241 P CA 0.741 63.762 63.100 -0.131 0.000 0.790 241 P CB 0.302 31.947 31.700 -0.092 0.000 0.780 242 G N 0.080 108.816 108.800 -0.107 0.000 2.498 242 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 242 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 242 G C 1.339 176.168 174.900 -0.119 0.000 1.119 242 G CA 0.386 45.429 45.100 -0.095 0.000 0.766 242 G HN 0.248 nan 8.290 nan 0.000 0.552 243 N N 0.066 118.673 118.700 -0.155 0.000 2.353 243 N HA 0.132 4.872 4.740 0.000 0.000 0.185 243 N C 0.698 175.930 175.510 -0.464 0.000 1.098 243 N CA -0.220 52.731 53.050 -0.165 0.000 0.872 243 N CB 0.417 38.908 38.487 0.007 0.000 0.970 243 N HN 0.281 nan 8.380 nan 0.000 0.467 244 I N 1.720 121.856 120.570 -0.723 0.000 2.752 244 I HA -0.095 4.076 4.170 0.000 0.000 0.289 244 I C 0.791 176.550 176.117 -0.597 0.000 1.197 244 I CA 0.552 61.119 61.300 -1.222 0.000 1.432 244 I CB 0.257 37.836 38.000 -0.702 0.000 1.359 244 I HN 0.087 nan 8.210 nan 0.000 0.571 245 T N 4.188 118.489 114.554 -0.422 0.000 2.901 245 T HA 0.484 4.835 4.350 0.000 0.000 0.293 245 T C -0.503 174.346 174.700 0.248 0.000 1.084 245 T CA -1.030 61.094 62.100 0.042 0.000 1.008 245 T CB 1.530 70.500 68.868 0.169 0.000 1.170 245 T HN 0.303 nan 8.240 nan 0.000 0.509 246 L N 2.100 123.441 121.223 0.197 0.000 2.499 246 L HA 0.495 4.835 4.340 0.000 0.000 0.273 246 L C -0.166 176.872 176.870 0.281 0.000 1.195 246 L CA 1.017 55.992 54.840 0.226 0.000 0.882 246 L CB 0.167 42.307 42.059 0.134 0.000 1.133 246 L HN 0.880 nan 8.230 nan 0.000 0.483 247 S N 5.955 121.842 115.700 0.312 0.000 2.536 247 S HA 0.651 5.122 4.470 0.000 0.000 0.287 247 S C -2.693 171.982 174.600 0.125 0.000 1.101 247 S CA -0.955 57.398 58.200 0.254 0.000 0.950 247 S CB 2.075 65.469 63.200 0.324 0.000 1.056 247 S HN 0.557 nan 8.310 nan 0.000 0.481 248 P HA 0.504 nan 4.420 nan 0.000 0.281 248 P C -1.311 175.966 177.300 -0.038 0.000 1.249 248 P CA -0.647 62.460 63.100 0.012 0.000 0.810 248 P CB 0.589 32.279 31.700 -0.017 0.000 1.008 249 L N 0.651 121.854 121.223 -0.033 0.000 2.350 249 L HA 0.907 5.247 4.340 0.000 0.000 0.260 249 L C -1.331 175.506 176.870 -0.055 0.000 1.015 249 L CA -1.129 53.693 54.840 -0.031 0.000 0.821 249 L CB 1.665 43.709 42.059 -0.025 0.000 1.370 249 L HN 0.182 nan 8.230 nan 0.000 0.416 250 L N 0.725 121.907 121.223 -0.067 0.000 2.493 250 L HA 1.000 5.340 4.340 0.000 0.000 0.265 250 L C -0.339 176.363 176.870 -0.281 0.000 0.954 250 L CA 0.482 55.211 54.840 -0.186 0.000 0.844 250 L CB 1.814 43.792 42.059 -0.134 0.000 1.302 250 L HN 1.091 nan 8.230 nan 0.000 0.405 251 G N 3.911 112.263 108.800 -0.746 0.000 2.663 251 G HA2 0.709 4.670 3.960 0.000 0.000 0.299 251 G HA3 0.709 4.670 3.960 0.000 0.000 0.299 251 G C -1.866 172.448 174.900 -0.977 0.000 1.372 251 G CA -0.579 44.035 45.100 -0.811 0.000 0.781 251 G HN 0.567 nan 8.290 nan 0.000 0.491 252 I N 0.272 120.605 120.570 -0.395 0.000 2.619 252 I HA 0.414 4.584 4.170 0.000 0.000 0.292 252 I C -0.374 175.889 176.117 0.244 0.000 1.100 252 I CA -0.845 60.403 61.300 -0.087 0.000 1.043 252 I CB 2.415 40.360 38.000 -0.092 0.000 1.239 252 I HN 0.758 nan 8.210 nan 0.000 0.420 253 Q N 3.192 123.185 119.800 0.321 0.000 2.359 253 Q HA 0.559 4.900 4.340 0.000 0.000 0.275 253 Q C -1.216 174.837 176.000 0.088 0.000 1.082 253 Q CA -0.951 55.029 55.803 0.296 0.000 0.849 253 Q CB 1.767 30.683 28.738 0.296 0.000 1.377 253 Q HN 0.531 nan 8.270 nan 0.000 0.452 254 H N 0.577 119.733 119.070 0.142 0.000 2.683 254 H HA 0.135 4.691 4.556 0.000 0.000 0.339 254 H C 0.417 175.789 175.328 0.073 0.000 1.081 254 H CA -0.139 55.961 56.048 0.086 0.000 1.432 254 H CB 1.232 31.031 29.762 0.062 0.000 1.462 254 H HN 0.539 nan 8.280 nan 0.000 0.557 255 K N 2.485 122.980 120.400 0.159 0.000 2.128 255 K HA 0.039 4.359 4.320 0.000 0.000 0.202 255 K C 1.638 178.290 176.600 0.086 0.000 1.050 255 K CA 0.801 57.147 56.287 0.099 0.000 0.966 255 K CB 0.243 32.785 32.500 0.069 0.000 0.759 255 K HN 0.563 nan 8.250 nan 0.000 0.454 256 R N 0.455 121.010 120.500 0.091 0.000 2.173 256 R HA 0.151 4.491 4.340 0.000 0.000 0.208 256 R C 0.836 177.167 176.300 0.051 0.000 1.035 256 R CA 0.144 56.281 56.100 0.062 0.000 1.004 256 R CB 0.024 30.357 30.300 0.056 0.000 0.917 256 R HN -0.002 nan 8.270 nan 0.000 0.462 257 A N 1.116 123.971 122.820 0.057 0.000 2.498 257 A HA 0.042 4.362 4.320 0.000 0.000 0.239 257 A C 1.262 178.864 177.584 0.031 0.000 1.068 257 A CA 0.279 52.333 52.037 0.028 0.000 0.766 257 A CB 0.421 19.423 19.000 0.003 0.000 1.003 257 A HN 0.379 nan 8.150 nan 0.000 0.497 258 S N 1.202 116.916 115.700 0.023 0.000 2.436 258 S HA -0.039 4.431 4.470 0.000 0.000 0.228 258 S C 0.642 175.256 174.600 0.024 0.000 1.014 258 S CA 1.022 59.239 58.200 0.029 0.000 0.950 258 S CB -0.088 63.133 63.200 0.035 0.000 0.784 258 S HN 0.728 nan 8.310 nan 0.000 0.504 259 Q N 2.483 122.282 119.800 -0.002 0.000 2.788 259 Q HA 0.400 4.740 4.340 0.000 0.000 0.261 259 Q C -2.807 173.137 176.000 -0.093 0.000 1.029 259 Q CA -2.115 53.650 55.803 -0.064 0.000 0.848 259 Q CB 1.760 30.447 28.738 -0.084 0.000 1.185 259 Q HN 0.434 nan 8.270 nan 0.000 0.482 260 P HA -0.001 nan 4.420 nan 0.000 0.275 260 P C 0.065 177.421 177.300 0.093 0.000 1.228 260 P CA -0.013 63.126 63.100 0.064 0.000 0.786 260 P CB 1.151 32.938 31.700 0.144 0.000 0.927 261 T N 0.194 114.803 114.554 0.093 0.000 2.874 261 T HA 0.677 5.027 4.350 0.000 0.000 0.281 261 T C -0.188 174.678 174.700 0.276 0.000 0.994 261 T CA -0.293 61.839 62.100 0.053 0.000 1.015 261 T CB 0.140 69.003 68.868 -0.009 0.000 1.028 261 T HN 0.453 nan 8.240 nan 0.000 0.523 262 F N -2.106 117.925 119.950 0.135 0.000 2.773 262 F HA 0.821 5.348 4.527 0.000 0.000 0.314 262 F C -0.523 175.375 175.800 0.164 0.000 1.160 262 F CA -1.135 56.972 58.000 0.177 0.000 0.920 262 F CB 1.027 40.156 39.000 0.215 0.000 1.323 262 F HN 0.956 nan 8.300 nan 0.000 0.457 263 G N 0.256 109.304 108.800 0.413 0.000 2.690 263 G HA2 0.749 4.710 3.960 0.000 0.000 0.293 263 G HA3 0.749 4.710 3.960 0.000 0.000 0.293 263 G C -2.202 172.957 174.900 0.431 0.000 1.399 263 G CA -0.877 44.385 45.100 0.270 0.000 0.890 263 G HN 1.290 nan 8.290 nan 0.000 0.485 264 F N -1.454 118.646 119.950 0.250 0.000 2.668 264 F HA 0.822 5.349 4.527 0.000 0.000 0.309 264 F C -0.637 175.230 175.800 0.111 0.000 1.117 264 F CA -1.214 56.852 58.000 0.109 0.000 0.951 264 F CB 1.538 40.632 39.000 0.156 0.000 1.323 264 F HN 0.444 nan 8.300 nan 0.000 0.451 265 T N 2.100 116.784 114.554 0.217 0.000 2.797 265 T HA 0.614 4.964 4.350 0.000 0.000 0.279 265 T C -0.916 173.826 174.700 0.071 0.000 0.991 265 T CA -0.630 61.522 62.100 0.086 0.000 0.979 265 T CB 1.677 70.549 68.868 0.006 0.000 0.943 265 T HN 0.570 nan 8.240 nan 0.000 0.444 266 V N 3.611 123.462 119.914 -0.105 0.000 2.347 266 V HA 0.256 4.376 4.120 0.000 0.000 0.280 266 V C -0.064 175.638 176.094 -0.654 0.000 1.021 266 V CA -0.872 61.148 62.300 -0.466 0.000 0.847 266 V CB 0.603 31.849 31.823 -0.962 0.000 0.990 266 V HN 0.949 nan 8.190 nan 0.000 0.444 267 H N 4.744 123.517 119.070 -0.496 0.000 2.872 267 H HA 0.287 4.843 4.556 0.000 0.000 0.273 267 H C -0.586 174.515 175.328 -0.379 0.000 1.205 267 H CA -0.607 55.224 56.048 -0.362 0.000 1.342 267 H CB 0.186 29.842 29.762 -0.176 0.000 1.469 267 H HN 0.670 nan 8.280 nan 0.000 0.487 268 W N 4.760 125.848 121.300 -0.354 0.000 2.322 268 W HA 0.021 4.681 4.660 0.001 0.000 0.328 268 W C 0.823 177.059 176.519 -0.472 0.000 1.395 268 W CA -0.634 56.431 57.345 -0.465 0.000 1.267 268 W CB 0.364 29.344 29.460 -0.799 0.000 1.259 268 W HN 0.661 nan 8.180 nan 0.000 0.560 269 N N 1.949 120.708 118.700 0.098 0.000 2.461 269 N HA -0.023 4.717 4.740 0.000 0.000 0.188 269 N C 0.666 176.290 175.510 0.190 0.000 1.134 269 N CA 0.582 53.746 53.050 0.190 0.000 0.878 269 N CB -0.153 38.515 38.487 0.302 0.000 0.972 269 N HN 0.491 nan 8.380 nan 0.000 0.456 270 F N -2.080 117.944 119.950 0.123 0.000 2.781 270 F HA 0.511 5.038 4.527 0.000 0.000 0.322 270 F C 0.394 176.208 175.800 0.023 0.000 1.108 270 F CA -0.795 57.245 58.000 0.065 0.000 1.179 270 F CB -0.181 38.854 39.000 0.057 0.000 1.072 270 F HN -0.135 nan 8.300 nan 0.000 0.545 271 S N -0.981 114.532 115.700 -0.311 0.000 2.688 271 S HA 0.400 4.870 4.470 0.000 0.000 0.275 271 S C -0.030 174.458 174.600 -0.186 0.000 1.175 271 S CA -0.658 57.416 58.200 -0.211 0.000 0.818 271 S CB 1.505 64.527 63.200 -0.297 0.000 1.157 271 S HN 0.003 nan 8.310 nan 0.000 0.482 272 E N 0.913 121.035 120.200 -0.130 0.000 2.479 272 E HA 0.322 4.672 4.350 0.000 0.000 0.193 272 E C 0.052 176.595 176.600 -0.095 0.000 1.049 272 E CA 0.095 56.432 56.400 -0.106 0.000 0.870 272 E CB 0.280 29.938 29.700 -0.069 0.000 0.944 272 E HN 0.513 nan 8.360 nan 0.000 0.492 273 S N 0.093 115.740 115.700 -0.088 0.000 2.645 273 S HA 0.459 4.929 4.470 0.000 0.000 0.266 273 S C 0.239 174.906 174.600 0.111 0.000 1.258 273 S CA -0.213 57.982 58.200 -0.008 0.000 0.990 273 S CB 1.450 64.617 63.200 -0.056 0.000 0.967 273 S HN -0.051 nan 8.310 nan 0.000 0.556 274 T N 1.660 116.283 114.554 0.116 0.000 2.912 274 T HA 0.528 4.879 4.350 0.000 0.000 0.299 274 T C -0.836 173.929 174.700 0.108 0.000 1.052 274 T CA -0.539 61.587 62.100 0.043 0.000 0.996 274 T CB 1.785 70.634 68.868 -0.032 0.000 1.070 274 T HN 0.498 nan 8.240 nan 0.000 0.465 275 T N 2.252 116.842 114.554 0.060 0.000 2.856 275 T HA 0.684 5.034 4.350 0.000 0.000 0.283 275 T C -0.154 174.508 174.700 -0.063 0.000 1.008 275 T CA -0.703 61.416 62.100 0.031 0.000 0.997 275 T CB 1.303 70.240 68.868 0.116 0.000 0.992 275 T HN 0.608 nan 8.240 nan 0.000 0.454 276 V N 0.492 120.345 119.914 -0.102 0.000 2.555 276 V HA 0.838 4.959 4.120 0.000 0.000 0.302 276 V C -1.263 174.695 176.094 -0.227 0.000 1.038 276 V CA -1.022 61.222 62.300 -0.094 0.000 0.887 276 V CB 1.023 32.814 31.823 -0.053 0.000 0.991 276 V HN 0.705 nan 8.190 nan 0.000 0.434 277 F N 1.664 121.397 119.950 -0.361 0.000 2.495 277 F HA 0.801 5.328 4.527 0.001 0.000 0.327 277 F C 0.508 176.123 175.800 -0.309 0.000 1.103 277 F CA -0.320 57.474 58.000 -0.343 0.000 0.949 277 F CB 2.383 40.903 39.000 -0.800 0.000 1.142 277 F HN 0.741 nan 8.300 nan 0.000 0.457 278 T N 1.103 115.639 114.554 -0.030 0.000 2.903 278 T HA 0.844 5.194 4.350 0.000 0.000 0.299 278 T C -0.376 174.148 174.700 -0.294 0.000 1.093 278 T CA -0.185 61.799 62.100 -0.194 0.000 1.002 278 T CB 1.557 70.339 68.868 -0.143 0.000 1.127 278 T HN 0.996 nan 8.240 nan 0.000 0.488 279 G N 1.629 109.978 108.800 -0.752 0.000 2.364 279 G HA2 0.506 4.467 3.960 0.000 0.000 0.286 279 G HA3 0.506 4.467 3.960 0.000 0.000 0.286 279 G C -1.940 172.482 174.900 -0.797 0.000 1.241 279 G CA -0.500 44.256 45.100 -0.574 0.000 0.887 279 G HN 0.786 nan 8.290 nan 0.000 0.484 280 Q N -1.302 118.308 119.800 -0.316 0.000 2.359 280 Q HA 0.532 4.872 4.340 0.000 0.000 0.274 280 Q C -1.387 174.571 176.000 -0.070 0.000 1.074 280 Q CA -0.719 54.940 55.803 -0.241 0.000 0.810 280 Q CB 2.616 31.059 28.738 -0.491 0.000 1.342 280 Q HN 0.818 nan 8.270 nan 0.000 0.427 281 c N 4.625 123.206 118.600 -0.032 0.000 2.285 281 c HA 0.659 5.229 4.570 0.000 0.000 0.335 281 c C -1.071 172.893 174.090 -0.210 0.000 1.267 281 c CA -0.332 55.984 56.329 -0.021 0.000 1.762 281 c CB -1.111 41.410 42.510 0.018 0.000 2.365 281 c HN 0.685 nan 8.230 nan 0.000 0.527 282 F N 6.172 126.213 119.950 0.151 0.000 2.492 282 F HA 0.686 5.213 4.527 0.000 0.000 0.327 282 F C 0.524 176.395 175.800 0.119 0.000 1.079 282 F CA -0.848 57.223 58.000 0.119 0.000 0.967 282 F CB 1.200 40.264 39.000 0.107 0.000 1.169 282 F HN 0.423 nan 8.300 nan 0.000 0.472 283 I N 0.654 121.396 120.570 0.287 0.000 2.465 283 I HA 0.464 4.634 4.170 0.000 0.000 0.291 283 I C -1.023 175.191 176.117 0.161 0.000 1.014 283 I CA -1.040 60.374 61.300 0.190 0.000 1.093 283 I CB 1.623 39.701 38.000 0.130 0.000 1.267 283 I HN 0.473 nan 8.210 nan 0.000 0.431 284 D N 5.069 125.544 120.400 0.125 0.000 2.478 284 D HA 0.269 4.909 4.640 0.000 0.000 0.274 284 D C 0.986 177.326 176.300 0.067 0.000 1.234 284 D CA -0.563 53.489 54.000 0.086 0.000 1.069 284 D CB 0.705 41.546 40.800 0.068 0.000 1.113 284 D HN 0.424 nan 8.370 nan 0.000 0.571 285 R N -0.530 120.000 120.500 0.049 0.000 2.133 285 R HA -0.184 4.156 4.340 0.000 0.000 0.247 285 R C 1.230 177.551 176.300 0.036 0.000 1.151 285 R CA 1.934 58.057 56.100 0.039 0.000 0.971 285 R CB -0.869 29.449 30.300 0.029 0.000 0.866 285 R HN 0.607 nan 8.270 nan 0.000 0.447 286 N N -0.816 117.906 118.700 0.037 0.000 2.461 286 N HA 0.072 4.812 4.740 0.000 0.000 0.188 286 N C 0.861 176.390 175.510 0.032 0.000 1.134 286 N CA 0.594 53.662 53.050 0.030 0.000 0.878 286 N CB 0.736 39.240 38.487 0.028 0.000 0.972 286 N HN 0.331 nan 8.380 nan 0.000 0.456 287 G N 0.960 109.786 108.800 0.043 0.000 2.162 287 G HA2 -0.370 3.591 3.960 0.000 0.000 0.260 287 G HA3 -0.370 3.591 3.960 0.000 0.000 0.260 287 G C 0.043 174.975 174.900 0.053 0.000 0.976 287 G CA 0.004 45.131 45.100 0.045 0.000 0.655 287 G HN 0.449 nan 8.290 nan 0.000 0.533 288 K N 1.118 121.556 120.400 0.063 0.000 2.339 288 K HA 0.368 4.689 4.320 0.000 0.000 0.286 288 K C 0.108 176.784 176.600 0.126 0.000 1.050 288 K CA -0.195 56.137 56.287 0.075 0.000 0.956 288 K CB 0.287 32.829 32.500 0.070 0.000 0.990 288 K HN 0.440 nan 8.250 nan 0.000 0.475 289 E N 2.434 122.726 120.200 0.154 0.000 2.231 289 E HA 0.286 4.636 4.350 0.000 0.000 0.277 289 E C -1.277 175.532 176.600 0.349 0.000 0.999 289 E CA -0.832 55.721 56.400 0.255 0.000 0.827 289 E CB 2.343 32.224 29.700 0.301 0.000 1.101 289 E HN 0.288 nan 8.360 nan 0.000 0.393 290 V N 4.491 124.629 119.914 0.375 0.000 2.760 290 V HA 0.372 4.492 4.120 0.000 0.000 0.309 290 V C -1.485 174.835 176.094 0.378 0.000 1.077 290 V CA -0.694 61.846 62.300 0.399 0.000 0.910 290 V CB 1.421 33.441 31.823 0.329 0.000 1.008 290 V HN 0.539 nan 8.190 nan 0.000 0.424 291 L N 7.049 128.468 121.223 0.326 0.000 2.264 291 L HA 0.615 4.956 4.340 0.000 0.000 0.289 291 L C -0.113 177.035 176.870 0.463 0.000 1.044 291 L CA -0.645 54.374 54.840 0.298 0.000 0.807 291 L CB 1.204 43.274 42.059 0.018 0.000 1.192 291 L HN 0.444 nan 8.230 nan 0.000 0.425 292 K N 3.205 123.878 120.400 0.454 0.000 2.240 292 K HA 0.501 4.821 4.320 0.000 0.000 0.271 292 K C -0.067 176.746 176.600 0.356 0.000 1.018 292 K CA -0.279 56.258 56.287 0.416 0.000 0.874 292 K CB 1.967 34.718 32.500 0.419 0.000 1.098 292 K HN 0.731 nan 8.250 nan 0.000 0.458 293 T N 0.092 114.896 114.554 0.416 0.000 2.903 293 T HA 0.711 5.061 4.350 0.000 0.000 0.299 293 T C -0.039 174.863 174.700 0.338 0.000 1.093 293 T CA -0.926 61.407 62.100 0.389 0.000 1.002 293 T CB 1.537 70.798 68.868 0.655 0.000 1.127 293 T HN 0.361 nan 8.240 nan 0.000 0.488 294 M N 2.162 121.880 119.600 0.198 0.000 2.644 294 M HA 0.659 5.139 4.480 0.000 0.000 0.304 294 M C -1.267 175.053 176.300 0.033 0.000 1.215 294 M CA -0.827 54.502 55.300 0.049 0.000 0.871 294 M CB 2.588 35.162 32.600 -0.043 0.000 1.740 294 M HN 0.832 nan 8.290 nan 0.000 0.464 295 W N 1.507 122.717 121.300 -0.149 0.000 3.031 295 W HA 0.762 5.422 4.660 0.000 0.000 0.337 295 W C -2.695 173.674 176.519 -0.251 0.000 1.187 295 W CA -0.979 56.137 57.345 -0.382 0.000 1.166 295 W CB 0.810 29.752 29.460 -0.865 0.000 1.437 295 W HN 0.505 nan 8.180 nan 0.000 0.551 296 L N 3.538 124.849 121.223 0.146 0.000 2.356 296 L HA 0.416 4.756 4.340 0.000 0.000 0.277 296 L C -0.823 176.165 176.870 0.197 0.000 0.996 296 L CA -1.041 53.897 54.840 0.163 0.000 0.822 296 L CB 1.863 43.942 42.059 0.034 0.000 1.256 296 L HN 0.274 nan 8.230 nan 0.000 0.413 297 L N 4.341 125.732 121.223 0.280 0.000 2.276 297 L HA 0.505 4.846 4.340 0.000 0.000 0.286 297 L C -0.272 176.643 176.870 0.075 0.000 1.024 297 L CA -0.390 54.527 54.840 0.129 0.000 0.826 297 L CB 1.044 43.149 42.059 0.076 0.000 1.211 297 L HN 0.503 nan 8.230 nan 0.000 0.422 298 R N 3.232 123.757 120.500 0.043 0.000 2.229 298 R HA 0.579 4.919 4.340 0.000 0.000 0.328 298 R C -0.645 175.649 176.300 -0.011 0.000 1.009 298 R CA 0.043 56.149 56.100 0.011 0.000 0.864 298 R CB 0.706 31.010 30.300 0.007 0.000 1.085 298 R HN 0.761 nan 8.270 nan 0.000 0.453 299 S N 1.865 117.542 115.700 -0.038 0.000 2.610 299 S HA 0.238 4.708 4.470 0.000 0.000 0.273 299 S C -0.482 174.082 174.600 -0.061 0.000 1.274 299 S CA -0.596 57.566 58.200 -0.064 0.000 1.023 299 S CB 1.398 64.544 63.200 -0.089 0.000 0.962 299 S HN 0.659 nan 8.310 nan 0.000 0.523 300 S N 1.825 117.486 115.700 -0.066 0.000 2.474 300 S HA 0.456 4.926 4.470 0.000 0.000 0.276 300 S C -0.181 174.374 174.600 -0.076 0.000 1.227 300 S CA -0.772 57.393 58.200 -0.058 0.000 1.050 300 S CB -0.519 62.648 63.200 -0.054 0.000 0.939 300 S HN 0.588 nan 8.310 nan 0.000 0.490 301 V N 3.730 123.608 119.914 -0.059 0.000 3.019 301 V HA 0.625 4.745 4.120 0.000 0.000 0.317 301 V C 0.825 176.906 176.094 -0.021 0.000 1.094 301 V CA -0.927 61.328 62.300 -0.075 0.000 1.000 301 V CB 1.459 33.251 31.823 -0.052 0.000 1.060 301 V HN 0.732 nan 8.190 nan 0.000 0.443 302 N N 1.678 120.360 118.700 -0.031 0.000 2.244 302 N HA -0.005 4.735 4.740 0.000 0.000 0.183 302 N C 0.293 175.875 175.510 0.119 0.000 1.016 302 N CA 1.600 54.670 53.050 0.033 0.000 0.866 302 N CB -0.248 38.247 38.487 0.013 0.000 0.980 302 N HN 1.054 nan 8.380 nan 0.000 0.430 303 D N -2.192 118.341 120.400 0.222 0.000 2.692 303 D HA 0.006 4.646 4.640 0.000 0.000 0.290 303 D C 0.463 176.850 176.300 0.145 0.000 1.281 303 D CA -0.615 53.479 54.000 0.157 0.000 0.804 303 D CB 0.642 41.521 40.800 0.131 0.000 1.331 303 D HN -0.120 nan 8.370 nan 0.000 0.432 304 I N 0.932 121.546 120.570 0.073 0.000 2.567 304 I HA -0.239 3.931 4.170 0.000 0.000 0.257 304 I C 2.210 178.354 176.117 0.045 0.000 1.184 304 I CA 1.733 63.066 61.300 0.055 0.000 1.451 304 I CB 0.018 38.040 38.000 0.036 0.000 1.089 304 I HN 0.504 nan 8.210 nan 0.000 0.441 305 S N -0.464 115.222 115.700 -0.024 0.000 2.474 305 S HA -0.170 4.300 4.470 0.000 0.000 0.235 305 S C 1.518 176.065 174.600 -0.088 0.000 0.997 305 S CA 0.751 58.889 58.200 -0.104 0.000 0.949 305 S CB -0.604 62.443 63.200 -0.254 0.000 0.766 305 S HN 0.620 nan 8.310 nan 0.000 0.517 306 Y N 1.082 121.436 120.300 0.091 0.000 2.457 306 Y HA 0.274 4.824 4.550 0.000 0.000 0.263 306 Y C 1.868 177.656 175.900 -0.186 0.000 1.164 306 Y CA -0.171 57.909 58.100 -0.034 0.000 1.274 306 Y CB -0.125 38.283 38.460 -0.086 0.000 1.097 306 Y HN 0.313 nan 8.280 nan 0.000 0.523 307 D N 0.873 121.324 120.400 0.084 0.000 2.182 307 D HA -0.234 4.407 4.640 0.000 0.000 0.201 307 D C 2.031 178.329 176.300 -0.004 0.000 0.986 307 D CA 1.734 55.755 54.000 0.034 0.000 0.847 307 D CB -0.221 40.623 40.800 0.073 0.000 0.942 307 D HN 0.526 nan 8.370 nan 0.000 0.467 308 W N 1.824 123.152 121.300 0.046 0.000 2.364 308 W HA -0.161 4.500 4.660 0.000 0.000 0.281 308 W C 1.024 177.568 176.519 0.043 0.000 1.219 308 W CA 1.143 58.508 57.345 0.033 0.000 1.220 308 W CB -0.751 28.722 29.460 0.021 0.000 1.127 308 W HN 0.179 nan 8.180 nan 0.000 0.556 309 K N 0.377 120.199 120.400 -0.963 0.000 2.397 309 K HA 0.494 4.814 4.320 0.000 0.000 0.202 309 K C 1.512 177.863 176.600 -0.415 0.000 1.022 309 K CA 0.583 56.306 56.287 -0.940 0.000 1.141 309 K CB 0.087 31.623 32.500 -1.607 0.000 0.857 309 K HN -0.035 nan 8.250 nan 0.000 0.514 310 A N 0.967 123.635 122.820 -0.253 0.000 2.275 310 A HA 0.126 4.446 4.320 0.000 0.000 0.212 310 A C 0.137 177.676 177.584 -0.074 0.000 1.201 310 A CA 0.158 52.106 52.037 -0.147 0.000 0.843 310 A CB 0.139 19.078 19.000 -0.102 0.000 0.873 310 A HN 0.243 nan 8.150 nan 0.000 0.492 311 T N 0.841 115.366 114.554 -0.048 0.000 2.847 311 T HA 0.472 4.822 4.350 0.000 0.000 0.291 311 T C -0.295 174.417 174.700 0.020 0.000 0.998 311 T CA -0.454 61.646 62.100 -0.000 0.000 0.967 311 T CB 1.305 70.177 68.868 0.008 0.000 0.954 311 T HN 0.360 nan 8.240 nan 0.000 0.441 312 R N 1.337 121.880 120.500 0.070 0.000 2.598 312 R HA 0.811 5.151 4.340 0.000 0.000 0.279 312 R C -0.784 175.567 176.300 0.085 0.000 0.984 312 R CA -0.803 55.360 56.100 0.105 0.000 0.999 312 R CB 1.819 32.243 30.300 0.206 0.000 1.114 312 R HN 0.388 nan 8.270 nan 0.000 0.493 313 V N 0.822 120.648 119.914 -0.147 0.000 2.914 313 V HA 0.923 5.043 4.120 0.000 0.000 0.314 313 V C -0.433 175.004 176.094 -1.094 0.000 1.084 313 V CA -0.093 61.906 62.300 -0.503 0.000 0.963 313 V CB 1.946 33.599 31.823 -0.283 0.000 1.025 313 V HN 0.944 nan 8.190 nan 0.000 0.432 314 G N 3.370 111.072 108.800 -1.830 0.000 2.561 314 G HA2 0.573 4.534 3.960 0.000 0.000 0.310 314 G HA3 0.573 4.534 3.960 0.000 0.000 0.310 314 G C -1.852 172.317 174.900 -1.218 0.000 1.292 314 G CA -0.012 44.119 45.100 -1.615 0.000 0.811 314 G HN 1.510 nan 8.290 nan 0.000 0.482 315 Y N -0.978 119.000 120.300 -0.536 0.000 2.605 315 Y HA 0.848 5.398 4.550 0.000 0.000 0.343 315 Y C -0.830 175.264 175.900 0.323 0.000 1.036 315 Y CA -1.523 56.525 58.100 -0.087 0.000 1.065 315 Y CB 1.701 40.140 38.460 -0.035 0.000 1.288 315 Y HN 0.599 nan 8.280 nan 0.000 0.481 316 N N 1.314 120.302 118.700 0.479 0.000 2.371 316 N HA 0.250 4.990 4.740 0.000 0.000 0.280 316 N C -2.194 173.553 175.510 0.395 0.000 1.084 316 N CA -1.146 52.097 53.050 0.321 0.000 0.892 316 N CB 1.531 40.217 38.487 0.332 0.000 1.653 316 N HN 0.820 nan 8.380 nan 0.000 0.480 317 N N 1.677 120.527 118.700 0.250 0.000 2.400 317 N HA 0.423 5.163 4.740 0.000 0.000 0.288 317 N C -1.499 174.083 175.510 0.119 0.000 1.024 317 N CA -0.123 53.097 53.050 0.282 0.000 0.894 317 N CB 1.265 39.918 38.487 0.276 0.000 1.173 317 N HN 0.207 nan 8.380 nan 0.000 0.487 318 F N 0.159 120.262 119.950 0.256 0.000 2.508 318 F HA 0.476 5.004 4.527 0.000 0.000 0.325 318 F C 0.799 176.832 175.800 0.389 0.000 1.090 318 F CA -0.429 57.733 58.000 0.271 0.000 0.945 318 F CB 2.180 41.276 39.000 0.160 0.000 1.156 318 F HN 0.497 nan 8.300 nan 0.000 0.463 319 T N -0.679 114.228 114.554 0.587 0.000 2.916 319 T HA 0.606 4.957 4.350 0.000 0.000 0.292 319 T C -0.347 174.545 174.700 0.321 0.000 1.064 319 T CA -1.321 61.067 62.100 0.479 0.000 1.011 319 T CB 1.584 70.599 68.868 0.246 0.000 1.152 319 T HN 0.484 nan 8.240 nan 0.000 0.510 320 R N 0.236 120.684 120.500 -0.087 0.000 2.594 320 R HA 0.469 4.809 4.340 0.000 0.000 0.272 320 R C -0.884 175.284 176.300 -0.221 0.000 1.074 320 R CA -0.746 55.056 56.100 -0.498 0.000 1.105 320 R CB 0.330 30.240 30.300 -0.650 0.000 1.008 320 R HN 0.438 nan 8.270 nan 0.000 0.472 321 L N 1.718 122.797 121.223 -0.240 0.000 2.313 321 L HA 0.246 4.586 4.340 0.000 0.000 0.283 321 L C -0.424 176.358 176.870 -0.147 0.000 1.013 321 L CA 0.556 55.320 54.840 -0.126 0.000 0.816 321 L CB 1.592 43.608 42.059 -0.072 0.000 1.236 321 L HN 0.791 nan 8.230 nan 0.000 0.419 322 S N 0.000 115.638 115.700 -0.104 0.000 2.498 322 S HA 0.000 4.470 4.470 0.000 0.000 0.327 322 S CA 0.000 58.141 58.200 -0.099 0.000 1.107 322 S CB 0.000 63.147 63.200 -0.089 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517