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 2acf_1_A DATA FIRST_RESID 180 DATA SEQUENCE HHHMPVNQFT GYLKLTDNVA IKCVDIVKEA QSANPMVIVN AANIHLKHGG DATA SEQUENCE GVAGALNKAT NGAMQKESDD YIKLNGPLTV GGSCLLSGHN LAKKCLHVVG DATA SEQUENCE PNLNAGEDIQ LLKAAYENFN SQDILLAPLL SAGIFGAKPL QSLQVCVQTV DATA SEQUENCE RTQVYIAVND KALYEQVVMD YL 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 180 H HA 0.000 nan 4.556 nan 0.000 0.296 180 H C 0.000 175.138 175.328 -0.317 0.000 0.993 180 H CA 0.000 55.856 56.048 -0.319 0.000 1.023 180 H CB 0.000 29.706 29.762 -0.093 0.000 1.292 181 H N -0.429 118.573 119.070 -0.114 0.000 2.520 181 H HA 0.151 4.708 4.556 0.001 0.000 0.279 181 H C 0.062 175.268 175.328 -0.203 0.000 0.990 181 H CA 0.174 56.075 56.048 -0.245 0.000 1.288 181 H CB -0.003 29.555 29.762 -0.339 0.000 1.446 181 H HN 0.304 nan 8.280 nan 0.000 0.538 182 H N 1.227 120.298 119.070 0.002 0.000 2.690 182 H HA 0.341 4.898 4.556 0.001 0.000 0.314 182 H C 0.395 175.719 175.328 -0.008 0.000 1.069 182 H CA -0.000 56.057 56.048 0.015 0.000 1.436 182 H CB 1.246 31.011 29.762 0.005 0.000 1.462 182 H HN 0.096 nan 8.280 nan 0.000 0.511 183 M N 2.598 122.258 119.600 0.101 0.000 2.619 183 M HA 0.346 4.827 4.480 0.001 0.000 0.297 183 M C -2.303 174.005 176.300 0.013 0.000 1.229 183 M CA -2.613 52.710 55.300 0.039 0.000 0.860 183 M CB 1.506 34.112 32.600 0.010 0.000 1.741 183 M HN 0.293 nan 8.290 nan 0.000 0.462 184 P HA 0.199 nan 4.420 nan 0.000 0.267 184 P C -0.726 176.538 177.300 -0.060 0.000 1.200 184 P CA -0.435 62.645 63.100 -0.033 0.000 0.772 184 P CB 0.249 31.923 31.700 -0.043 0.000 0.855 185 V N -1.132 118.745 119.914 -0.061 0.000 2.966 185 V HA 0.508 4.629 4.120 0.001 0.000 0.317 185 V C 0.190 176.201 176.094 -0.138 0.000 1.070 185 V CA -1.049 61.198 62.300 -0.089 0.000 1.008 185 V CB 1.035 32.831 31.823 -0.044 0.000 1.070 185 V HN 0.620 nan 8.190 nan 0.000 0.457 186 N N 1.022 119.582 118.700 -0.233 0.000 2.738 186 N HA -0.152 4.588 4.740 0.001 0.000 0.249 186 N C -0.228 175.004 175.510 -0.463 0.000 1.047 186 N CA 0.930 53.783 53.050 -0.327 0.000 0.707 186 N CB -0.917 37.618 38.487 0.080 0.000 0.937 186 N HN 0.905 nan 8.380 nan 0.000 0.545 187 Q N 0.139 119.569 119.800 -0.616 0.000 2.835 187 Q HA 0.229 4.569 4.340 0.001 0.000 0.235 187 Q C -0.285 175.400 176.000 -0.526 0.000 1.313 187 Q CA 0.133 55.690 55.803 -0.410 0.000 1.053 187 Q CB -0.357 28.226 28.738 -0.258 0.000 1.443 187 Q HN 0.234 nan 8.270 nan 0.000 0.576 188 F N 0.707 120.502 119.950 -0.258 0.000 2.391 188 F HA 0.352 4.879 4.527 0.001 0.000 0.359 188 F C 0.867 176.624 175.800 -0.072 0.000 1.122 188 F CA -0.318 57.477 58.000 -0.342 0.000 1.120 188 F CB 1.648 39.906 39.000 -1.237 0.000 1.142 188 F HN -0.008 nan 8.300 nan 0.000 0.483 189 T N 0.968 115.693 114.554 0.285 0.000 2.896 189 T HA 0.554 4.905 4.350 0.001 0.000 0.297 189 T C 0.350 175.189 174.700 0.231 0.000 1.108 189 T CA 0.002 62.245 62.100 0.238 0.000 1.004 189 T CB 1.473 70.393 68.868 0.087 0.000 1.159 189 T HN 0.971 nan 8.240 nan 0.000 0.499 190 G N 1.222 110.108 108.800 0.144 0.000 2.136 190 G HA2 -0.197 3.764 3.960 0.001 0.000 0.242 190 G HA3 -0.197 3.764 3.960 0.001 0.000 0.242 190 G C -0.360 174.502 174.900 -0.064 0.000 0.989 190 G CA 0.303 45.404 45.100 0.002 0.000 0.682 190 G HN 0.669 nan 8.290 nan 0.000 0.522 191 Y N -1.250 119.106 120.300 0.093 0.000 2.376 191 Y HA 0.646 5.197 4.550 0.001 0.000 0.325 191 Y C 0.530 176.483 175.900 0.089 0.000 1.199 191 Y CA -1.134 57.041 58.100 0.124 0.000 1.206 191 Y CB 1.493 40.081 38.460 0.213 0.000 1.229 191 Y HN 0.197 nan 8.280 nan 0.000 0.480 192 L N 4.057 125.415 121.223 0.224 0.000 2.260 192 L HA 0.329 4.669 4.340 0.001 0.000 0.289 192 L C -0.198 176.684 176.870 0.019 0.000 1.057 192 L CA -0.594 54.274 54.840 0.046 0.000 0.811 192 L CB 0.343 42.372 42.059 -0.050 0.000 1.184 192 L HN 0.522 nan 8.230 nan 0.000 0.429 193 K N 5.160 125.546 120.400 -0.023 0.000 2.310 193 K HA 0.193 4.513 4.320 0.001 0.000 0.290 193 K C 0.493 177.071 176.600 -0.036 0.000 1.077 193 K CA -0.211 56.066 56.287 -0.017 0.000 0.922 193 K CB 0.490 33.000 32.500 0.017 0.000 1.057 193 K HN 0.862 nan 8.250 nan 0.000 0.479 194 L N 2.590 123.803 121.223 -0.017 0.000 2.102 194 L HA -0.006 4.335 4.340 0.001 0.000 0.202 194 L C 1.257 178.180 176.870 0.088 0.000 1.076 194 L CA 0.848 55.728 54.840 0.067 0.000 0.761 194 L CB -0.232 41.841 42.059 0.023 0.000 0.921 194 L HN 0.773 nan 8.230 nan 0.000 0.444 195 T N -6.459 108.102 114.554 0.011 0.000 2.696 195 T HA 0.210 4.560 4.350 0.001 0.000 0.291 195 T C 0.122 174.800 174.700 -0.036 0.000 1.095 195 T CA -0.691 61.405 62.100 -0.007 0.000 1.026 195 T CB 1.437 70.286 68.868 -0.032 0.000 1.390 195 T HN -0.177 nan 8.240 nan 0.000 0.513 196 D N 0.392 120.769 120.400 -0.038 0.000 2.309 196 D HA -0.015 4.626 4.640 0.001 0.000 0.212 196 D C 1.210 177.456 176.300 -0.090 0.000 0.968 196 D CA 0.864 54.834 54.000 -0.050 0.000 0.882 196 D CB -0.027 40.752 40.800 -0.035 0.000 0.918 196 D HN 0.469 nan 8.370 nan 0.000 0.503 197 N N -0.491 118.146 118.700 -0.104 0.000 2.273 197 N HA 0.035 4.776 4.740 0.001 0.000 0.192 197 N C -0.191 175.198 175.510 -0.201 0.000 1.132 197 N CA 0.156 53.125 53.050 -0.135 0.000 0.887 197 N CB 2.118 40.547 38.487 -0.096 0.000 1.048 197 N HN -0.035 nan 8.380 nan 0.000 0.490 198 V N 0.957 120.756 119.914 -0.191 0.000 2.577 198 V HA 0.753 4.873 4.120 0.001 0.000 0.303 198 V C -0.663 175.315 176.094 -0.193 0.000 1.042 198 V CA -1.004 61.175 62.300 -0.202 0.000 0.872 198 V CB 1.683 33.431 31.823 -0.125 0.000 0.998 198 V HN 0.140 nan 8.190 nan 0.000 0.423 199 A N 4.905 127.571 122.820 -0.256 0.000 2.454 199 A HA 0.989 5.310 4.320 0.001 0.000 0.302 199 A C -1.254 176.427 177.584 0.162 0.000 1.079 199 A CA -0.646 51.342 52.037 -0.081 0.000 0.731 199 A CB 1.848 20.739 19.000 -0.182 0.000 1.299 199 A HN 0.908 nan 8.150 nan 0.000 0.413 200 I N 0.286 121.065 120.570 0.348 0.000 2.769 200 I HA 0.666 4.837 4.170 0.001 0.000 0.298 200 I C -0.973 175.343 176.117 0.331 0.000 1.128 200 I CA -0.592 60.929 61.300 0.368 0.000 1.031 200 I CB 1.969 40.096 38.000 0.212 0.000 1.235 200 I HN 0.737 nan 8.210 nan 0.000 0.423 201 K N 5.928 126.389 120.400 0.101 0.000 2.523 201 K HA 0.397 4.717 4.320 0.001 0.000 0.257 201 K C -1.785 174.659 176.600 -0.260 0.000 0.932 201 K CA -0.660 55.444 56.287 -0.304 0.000 0.812 201 K CB 1.933 33.875 32.500 -0.930 0.000 1.326 201 K HN 0.696 nan 8.250 nan 0.000 0.433 202 C N 4.874 123.846 119.300 -0.547 0.000 2.289 202 C HA 0.689 5.150 4.460 0.001 0.000 0.340 202 C C -0.554 174.282 174.990 -0.256 0.000 1.152 202 C CA -0.080 58.723 59.018 -0.358 0.000 1.650 202 C CB -1.096 26.356 27.740 -0.479 0.000 2.203 202 C HN 0.497 nan 8.230 nan 0.000 0.511 203 V N 5.270 125.099 119.914 -0.141 0.000 3.167 203 V HA 0.367 4.487 4.120 0.001 0.000 0.293 203 V C -0.948 175.121 176.094 -0.043 0.000 1.379 203 V CA -0.492 61.745 62.300 -0.104 0.000 1.019 203 V CB 2.348 34.096 31.823 -0.124 0.000 1.115 203 V HN 0.859 nan 8.190 nan 0.000 0.442 204 D N 3.245 123.626 120.400 -0.033 0.000 2.417 204 D HA 0.146 4.786 4.640 0.001 0.000 0.250 204 D C 1.127 177.429 176.300 0.003 0.000 1.166 204 D CA 0.585 54.578 54.000 -0.011 0.000 0.881 204 D CB 1.090 41.882 40.800 -0.014 0.000 1.164 204 D HN 0.561 nan 8.370 nan 0.000 0.467 205 I N 3.756 124.336 120.570 0.016 0.000 2.394 205 I HA -0.209 3.962 4.170 0.001 0.000 0.251 205 I C 1.461 177.590 176.117 0.020 0.000 1.136 205 I CA 0.740 62.060 61.300 0.032 0.000 1.425 205 I CB 0.257 38.277 38.000 0.034 0.000 1.079 205 I HN 0.400 nan 8.210 nan 0.000 0.425 206 V N 1.134 121.051 119.914 0.005 0.000 2.379 206 V HA -0.251 3.870 4.120 0.001 0.000 0.245 206 V C 2.381 178.472 176.094 -0.006 0.000 1.044 206 V CA 1.761 64.059 62.300 -0.003 0.000 1.036 206 V CB -0.667 31.151 31.823 -0.007 0.000 0.664 206 V HN 0.378 nan 8.190 nan 0.000 0.453 207 K N -0.085 120.311 120.400 -0.008 0.000 2.097 207 K HA -0.233 4.087 4.320 0.001 0.000 0.206 207 K C 2.185 178.776 176.600 -0.014 0.000 1.049 207 K CA 1.634 57.912 56.287 -0.015 0.000 0.933 207 K CB -0.133 32.354 32.500 -0.020 0.000 0.717 207 K HN 0.382 nan 8.250 nan 0.000 0.442 208 E N 1.252 121.454 120.200 0.003 0.000 2.077 208 E HA -0.141 4.210 4.350 0.001 0.000 0.193 208 E C 1.772 178.379 176.600 0.011 0.000 0.989 208 E CA 1.434 57.849 56.400 0.025 0.000 0.800 208 E CB -0.145 29.607 29.700 0.087 0.000 0.746 208 E HN 0.271 nan 8.360 nan 0.000 0.452 209 A N 0.413 123.241 122.820 0.014 0.000 1.902 209 A HA -0.265 4.056 4.320 0.001 0.000 0.217 209 A C 2.154 179.710 177.584 -0.046 0.000 1.181 209 A CA 1.842 53.873 52.037 -0.010 0.000 0.623 209 A CB -0.662 18.337 19.000 -0.002 0.000 0.818 209 A HN 0.385 nan 8.150 nan 0.000 0.443 210 Q N -0.482 119.296 119.800 -0.036 0.000 2.135 210 Q HA -0.119 4.221 4.340 0.001 0.000 0.204 210 Q C 2.351 178.314 176.000 -0.061 0.000 0.981 210 Q CA 1.785 57.563 55.803 -0.042 0.000 0.856 210 Q CB -0.170 28.550 28.738 -0.030 0.000 0.902 210 Q HN 0.636 nan 8.270 nan 0.000 0.425 211 S N -0.125 115.534 115.700 -0.068 0.000 2.425 211 S HA 0.041 4.512 4.470 0.001 0.000 0.225 211 S C 1.789 176.301 174.600 -0.147 0.000 1.024 211 S CA 0.751 58.900 58.200 -0.085 0.000 0.951 211 S CB 0.139 63.299 63.200 -0.067 0.000 0.796 211 S HN 0.447 nan 8.310 nan 0.000 0.498 212 A N 1.165 123.857 122.820 -0.212 0.000 2.147 212 A HA 0.259 4.579 4.320 0.001 0.000 0.211 212 A C 0.802 178.141 177.584 -0.408 0.000 1.160 212 A CA 0.204 51.981 52.037 -0.433 0.000 0.781 212 A CB -0.345 18.204 19.000 -0.753 0.000 0.842 212 A HN 0.425 nan 8.150 nan 0.000 0.475 213 N N -0.571 117.988 118.700 -0.235 0.000 2.696 213 N HA -0.099 4.642 4.740 0.001 0.000 0.256 213 N C -2.786 172.616 175.510 -0.180 0.000 1.031 213 N CA 0.763 53.713 53.050 -0.166 0.000 0.730 213 N CB -0.869 37.539 38.487 -0.130 0.000 0.894 213 N HN 0.293 nan 8.380 nan 0.000 0.544 214 P HA 0.016 nan 4.420 nan 0.000 0.271 214 P C 1.285 178.578 177.300 -0.010 0.000 1.218 214 P CA -0.331 62.740 63.100 -0.048 0.000 0.780 214 P CB 0.559 32.317 31.700 0.098 0.000 0.901 215 M N 0.841 120.455 119.600 0.023 0.000 2.175 215 M HA -0.005 4.475 4.480 0.001 0.000 0.264 215 M C 0.461 176.758 176.300 -0.005 0.000 1.063 215 M CA 1.442 56.747 55.300 0.009 0.000 1.119 215 M CB -0.533 32.079 32.600 0.019 0.000 1.377 215 M HN 0.085 nan 8.290 nan 0.000 0.415 216 V N 0.637 120.555 119.914 0.006 0.000 2.623 216 V HA 0.462 4.582 4.120 0.001 0.000 0.304 216 V C -0.641 175.426 176.094 -0.046 0.000 1.054 216 V CA -0.962 61.313 62.300 -0.042 0.000 0.882 216 V CB 2.910 34.691 31.823 -0.070 0.000 1.002 216 V HN 0.147 nan 8.190 nan 0.000 0.424 217 I N 4.401 124.921 120.570 -0.083 0.000 2.460 217 I HA 0.619 4.790 4.170 0.001 0.000 0.298 217 I C -0.686 175.319 176.117 -0.186 0.000 0.989 217 I CA -0.669 60.572 61.300 -0.099 0.000 1.173 217 I CB 1.940 39.899 38.000 -0.068 0.000 1.338 217 I HN 0.391 nan 8.210 nan 0.000 0.456 218 V N 6.546 126.335 119.914 -0.208 0.000 2.439 218 V HA 0.299 4.420 4.120 0.001 0.000 0.282 218 V C -0.063 175.919 176.094 -0.187 0.000 1.039 218 V CA -0.566 61.589 62.300 -0.243 0.000 0.913 218 V CB 1.426 33.058 31.823 -0.318 0.000 0.983 218 V HN 0.718 nan 8.190 nan 0.000 0.460 219 N N 3.282 121.842 118.700 -0.233 0.000 2.443 219 N HA 0.506 5.247 4.740 0.001 0.000 0.295 219 N C -0.107 175.359 175.510 -0.073 0.000 1.076 219 N CA -0.380 52.569 53.050 -0.167 0.000 0.919 219 N CB 1.747 40.083 38.487 -0.252 0.000 1.176 219 N HN 0.797 nan 8.380 nan 0.000 0.487 220 A N 2.439 125.211 122.820 -0.081 0.000 2.915 220 A HA 0.589 4.910 4.320 0.001 0.000 0.292 220 A C 0.308 177.859 177.584 -0.055 0.000 1.632 220 A CA -0.453 51.482 52.037 -0.169 0.000 1.337 220 A CB -1.191 17.620 19.000 -0.314 0.000 1.111 220 A HN 0.770 nan 8.150 nan 0.000 0.569 221 A N 2.690 125.560 122.820 0.083 0.000 2.271 221 A HA 0.614 4.934 4.320 0.001 0.000 0.288 221 A C 0.378 178.132 177.584 0.285 0.000 1.094 221 A CA -0.369 51.816 52.037 0.246 0.000 0.828 221 A CB 0.252 19.428 19.000 0.292 0.000 1.091 221 A HN 0.949 nan 8.150 nan 0.000 0.493 222 N N -1.232 117.630 118.700 0.269 0.000 2.483 222 N HA 0.413 5.153 4.740 0.001 0.000 0.285 222 N C 0.669 176.201 175.510 0.036 0.000 1.210 222 N CA -0.257 52.906 53.050 0.189 0.000 0.931 222 N CB 0.580 39.176 38.487 0.181 0.000 1.220 222 N HN 0.637 nan 8.380 nan 0.000 0.542 223 I N -3.525 116.974 120.570 -0.118 0.000 2.454 223 I HA -0.175 3.995 4.170 0.001 0.000 0.254 223 I C 0.671 176.630 176.117 -0.263 0.000 1.156 223 I CA 1.216 62.385 61.300 -0.219 0.000 1.433 223 I CB -0.466 37.349 38.000 -0.310 0.000 1.082 223 I HN 0.461 nan 8.210 nan 0.000 0.432 224 H N 2.075 121.150 119.070 0.008 0.000 2.551 224 H HA 0.298 4.855 4.556 0.001 0.000 0.266 224 H C 1.196 176.478 175.328 -0.077 0.000 0.977 224 H CA 0.236 56.269 56.048 -0.025 0.000 1.163 224 H CB 0.023 29.763 29.762 -0.037 0.000 1.381 224 H HN 0.361 nan 8.280 nan 0.000 0.581 225 L N 0.989 122.192 121.223 -0.034 0.000 3.739 225 L HA -0.278 4.062 4.340 0.001 0.000 0.442 225 L C -0.297 176.238 176.870 -0.558 0.000 1.241 225 L CA 0.721 55.411 54.840 -0.251 0.000 0.819 225 L CB -1.405 40.551 42.059 -0.171 0.000 1.679 225 L HN 0.181 nan 8.230 nan 0.000 0.889 226 K N 0.683 120.894 120.400 -0.315 0.000 2.354 226 K HA 0.296 4.616 4.320 0.001 0.000 0.257 226 K C 0.169 176.669 176.600 -0.167 0.000 1.062 226 K CA -0.663 55.481 56.287 -0.237 0.000 0.971 226 K CB 0.520 32.987 32.500 -0.054 0.000 1.305 226 K HN 0.119 nan 8.250 nan 0.000 0.449 227 H N 1.663 120.774 119.070 0.070 0.000 2.855 227 H HA 0.126 4.683 4.556 0.001 0.000 0.238 227 H C 0.399 175.765 175.328 0.064 0.000 1.847 227 H CA -0.253 55.841 56.048 0.077 0.000 1.368 227 H CB 0.033 29.837 29.762 0.069 0.000 1.758 227 H HN 0.647 nan 8.280 nan 0.000 0.546 228 G N 0.075 108.965 108.800 0.150 0.000 2.478 228 G HA2 0.518 4.478 3.960 0.001 0.000 0.317 228 G HA3 0.518 4.478 3.960 0.001 0.000 0.317 228 G C 0.063 175.036 174.900 0.122 0.000 1.259 228 G CA -0.232 44.932 45.100 0.107 0.000 0.933 228 G HN 0.678 nan 8.290 nan 0.000 0.478 229 G N 0.391 109.253 108.800 0.104 0.000 2.705 229 G HA2 0.512 4.472 3.960 0.001 0.000 0.686 229 G HA3 0.512 4.472 3.960 0.001 0.000 0.686 229 G C 0.836 175.806 174.900 0.117 0.000 1.285 229 G CA 0.350 45.513 45.100 0.105 0.000 0.800 229 G HN 2.723 nan 8.290 nan 0.000 0.611 230 G N -0.572 108.287 108.800 0.097 0.000 2.574 230 G HA2 -0.017 3.943 3.960 0.001 0.000 0.282 230 G HA3 -0.017 3.943 3.960 0.001 0.000 0.282 230 G C 1.419 176.350 174.900 0.053 0.000 1.257 230 G CA 1.502 46.651 45.100 0.082 0.000 0.956 230 G HN 2.017 nan 8.290 nan 0.000 0.560 231 V N 1.046 120.974 119.914 0.024 0.000 2.343 231 V HA -0.061 4.059 4.120 0.001 0.000 0.247 231 V C 3.445 179.545 176.094 0.010 0.000 1.051 231 V CA 3.436 65.737 62.300 0.001 0.000 1.036 231 V CB -1.378 30.425 31.823 -0.034 0.000 0.654 231 V HN 1.502 nan 8.190 nan 0.000 0.451 232 A N 0.481 123.329 122.820 0.047 0.000 1.902 232 A HA -0.115 4.205 4.320 0.001 0.000 0.217 232 A C 2.430 180.063 177.584 0.082 0.000 1.181 232 A CA 2.000 54.086 52.037 0.081 0.000 0.623 232 A CB -1.233 17.915 19.000 0.247 0.000 0.818 232 A HN 0.534 nan 8.150 nan 0.000 0.443 233 G N -0.598 108.262 108.800 0.100 0.000 2.418 233 G HA2 0.006 3.967 3.960 0.001 0.000 0.217 233 G HA3 0.006 3.967 3.960 0.001 0.000 0.217 233 G C 1.734 176.657 174.900 0.040 0.000 1.158 233 G CA 1.451 46.599 45.100 0.081 0.000 0.771 233 G HN 0.799 nan 8.290 nan 0.000 0.545 234 A N 0.615 123.450 122.820 0.025 0.000 1.902 234 A HA 0.099 4.419 4.320 0.001 0.000 0.217 234 A C 2.442 180.019 177.584 -0.011 0.000 1.181 234 A CA 1.274 53.316 52.037 0.008 0.000 0.623 234 A CB -0.382 18.622 19.000 0.007 0.000 0.818 234 A HN 0.352 nan 8.150 nan 0.000 0.443 235 L N -0.327 120.878 121.223 -0.029 0.000 2.056 235 L HA -0.191 4.149 4.340 0.001 0.000 0.207 235 L C 2.620 179.449 176.870 -0.069 0.000 1.078 235 L CA 1.675 56.481 54.840 -0.058 0.000 0.749 235 L CB -0.766 41.236 42.059 -0.096 0.000 0.901 235 L HN 0.613 nan 8.230 nan 0.000 0.433 236 N N 0.887 119.548 118.700 -0.066 0.000 2.120 236 N HA -0.256 4.484 4.740 0.001 0.000 0.188 236 N C 1.978 177.468 175.510 -0.034 0.000 1.024 236 N CA 1.315 54.333 53.050 -0.053 0.000 0.852 236 N CB 0.106 38.613 38.487 0.033 0.000 1.003 236 N HN 0.283 nan 8.380 nan 0.000 0.424 237 K N 0.696 121.090 120.400 -0.011 0.000 2.063 237 K HA -0.115 4.206 4.320 0.001 0.000 0.208 237 K C 1.945 178.534 176.600 -0.019 0.000 1.048 237 K CA 1.410 57.692 56.287 -0.008 0.000 0.928 237 K CB -0.215 32.286 32.500 0.003 0.000 0.713 237 K HN 0.199 nan 8.250 nan 0.000 0.442 238 A N 0.605 123.411 122.820 -0.023 0.000 2.019 238 A HA -0.126 4.194 4.320 0.001 0.000 0.219 238 A C 2.022 179.589 177.584 -0.028 0.000 1.164 238 A CA 2.048 54.072 52.037 -0.022 0.000 0.644 238 A CB -0.879 18.109 19.000 -0.019 0.000 0.805 238 A HN 0.645 nan 8.150 nan 0.000 0.449 239 T N -3.840 110.682 114.554 -0.053 0.000 3.129 239 T HA 0.079 4.429 4.350 0.001 0.000 0.251 239 T C 0.700 175.355 174.700 -0.075 0.000 1.117 239 T CA 0.569 62.619 62.100 -0.082 0.000 1.034 239 T CB -0.485 68.256 68.868 -0.212 0.000 0.968 239 T HN 0.432 nan 8.240 nan 0.000 0.526 240 N N 0.924 119.597 118.700 -0.046 0.000 2.721 240 N HA -0.188 4.553 4.740 0.001 0.000 0.249 240 N C 1.049 176.537 175.510 -0.037 0.000 1.072 240 N CA 1.378 54.410 53.050 -0.031 0.000 0.710 240 N CB -1.573 36.903 38.487 -0.019 0.000 0.993 240 N HN 1.086 nan 8.380 nan 0.000 0.547 241 G N -2.423 106.348 108.800 -0.048 0.000 2.176 241 G HA2 -0.248 3.712 3.960 0.001 0.000 0.253 241 G HA3 -0.248 3.712 3.960 0.001 0.000 0.253 241 G C 1.157 176.013 174.900 -0.072 0.000 0.979 241 G CA 1.180 46.258 45.100 -0.037 0.000 0.641 241 G HN 1.294 nan 8.290 nan 0.000 0.530 242 A N -0.022 122.710 122.820 -0.146 0.000 1.930 242 A HA 0.255 4.575 4.320 0.001 0.000 0.217 242 A C 2.246 179.618 177.584 -0.353 0.000 1.175 242 A CA 2.340 54.254 52.037 -0.204 0.000 0.627 242 A CB -0.388 18.498 19.000 -0.190 0.000 0.815 242 A HN 1.052 nan 8.150 nan 0.000 0.443 243 M N -1.086 118.209 119.600 -0.508 0.000 2.117 243 M HA -0.232 4.248 4.480 0.001 0.000 0.262 243 M C 2.300 178.626 176.300 0.042 0.000 1.065 243 M CA 2.403 57.519 55.300 -0.308 0.000 1.114 243 M CB -0.139 32.323 32.600 -0.231 0.000 1.361 243 M HN 0.447 nan 8.290 nan 0.000 0.408 244 Q N 0.768 120.624 119.800 0.093 0.000 2.124 244 Q HA -0.220 4.120 4.340 0.001 0.000 0.202 244 Q C 1.865 177.914 176.000 0.081 0.000 0.977 244 Q CA 2.046 57.946 55.803 0.160 0.000 0.850 244 Q CB -0.196 28.611 28.738 0.115 0.000 0.901 244 Q HN 0.413 nan 8.270 nan 0.000 0.429 245 K N 0.587 121.016 120.400 0.047 0.000 2.026 245 K HA -0.180 4.140 4.320 0.001 0.000 0.208 245 K C 1.926 178.574 176.600 0.080 0.000 1.048 245 K CA 1.936 58.253 56.287 0.050 0.000 0.929 245 K CB -0.314 32.208 32.500 0.036 0.000 0.713 245 K HN 0.409 nan 8.250 nan 0.000 0.439 246 E N -0.515 119.755 120.200 0.116 0.000 2.072 246 E HA -0.134 4.217 4.350 0.001 0.000 0.191 246 E C 1.758 178.446 176.600 0.148 0.000 0.985 246 E CA 1.333 57.827 56.400 0.158 0.000 0.801 246 E CB -0.035 29.820 29.700 0.259 0.000 0.750 246 E HN 0.288 nan 8.360 nan 0.000 0.452 247 S N 1.115 116.897 115.700 0.136 0.000 2.383 247 S HA -0.157 4.314 4.470 0.001 0.000 0.229 247 S C 1.398 176.058 174.600 0.101 0.000 1.030 247 S CA 1.381 59.644 58.200 0.105 0.000 1.002 247 S CB -0.286 62.980 63.200 0.109 0.000 0.829 247 S HN 0.338 nan 8.310 nan 0.000 0.467 248 D N 1.365 121.807 120.400 0.069 0.000 2.144 248 D HA -0.075 4.565 4.640 0.001 0.000 0.199 248 D C 1.518 177.851 176.300 0.056 0.000 0.984 248 D CA 0.893 54.921 54.000 0.047 0.000 0.834 248 D CB -0.454 40.364 40.800 0.029 0.000 0.955 248 D HN 0.273 nan 8.370 nan 0.000 0.465 249 D N -0.549 119.898 120.400 0.077 0.000 2.144 249 D HA -0.157 4.483 4.640 0.001 0.000 0.200 249 D C 1.862 178.207 176.300 0.075 0.000 0.978 249 D CA 0.559 54.600 54.000 0.068 0.000 0.833 249 D CB -0.342 40.507 40.800 0.082 0.000 0.961 249 D HN 0.284 nan 8.370 nan 0.000 0.470 250 Y N 1.222 121.528 120.300 0.011 0.000 2.200 250 Y HA -0.151 4.400 4.550 0.001 0.000 0.290 250 Y C 2.110 178.009 175.900 -0.001 0.000 1.137 250 Y CA 1.029 59.132 58.100 0.005 0.000 1.163 250 Y CB -0.084 38.374 38.460 -0.002 0.000 0.988 250 Y HN -0.120 nan 8.280 nan 0.000 0.518 251 I N 0.753 121.344 120.570 0.034 0.000 2.286 251 I HA -0.296 3.875 4.170 0.001 0.000 0.248 251 I C 2.354 178.418 176.117 -0.088 0.000 1.115 251 I CA 1.615 62.896 61.300 -0.032 0.000 1.392 251 I CB -1.190 36.830 38.000 0.033 0.000 1.065 251 I HN 0.278 nan 8.210 nan 0.000 0.418 252 K N 1.515 121.878 120.400 -0.062 0.000 2.063 252 K HA -0.206 4.115 4.320 0.001 0.000 0.208 252 K C 2.138 178.676 176.600 -0.104 0.000 1.048 252 K CA 1.722 57.971 56.287 -0.062 0.000 0.928 252 K CB -0.090 32.391 32.500 -0.031 0.000 0.713 252 K HN 0.354 nan 8.250 nan 0.000 0.442 253 L N -1.294 119.828 121.223 -0.168 0.000 2.307 253 L HA 0.217 4.557 4.340 0.001 0.000 0.211 253 L C 1.535 178.250 176.870 -0.257 0.000 1.099 253 L CA 1.468 56.196 54.840 -0.188 0.000 0.816 253 L CB -0.420 41.539 42.059 -0.167 0.000 0.952 253 L HN 0.077 nan 8.230 nan 0.000 0.455 254 N N -0.364 118.095 118.700 -0.401 0.000 2.332 254 N HA 0.335 5.075 4.740 0.001 0.000 0.190 254 N C 0.871 176.272 175.510 -0.182 0.000 1.117 254 N CA 0.770 53.604 53.050 -0.361 0.000 0.883 254 N CB 0.730 38.791 38.487 -0.710 0.000 1.089 254 N HN 0.621 nan 8.380 nan 0.000 0.480 255 G N 0.224 108.938 108.800 -0.143 0.000 2.796 255 G HA2 -0.213 3.747 3.960 0.001 0.000 0.226 255 G HA3 -0.213 3.747 3.960 0.001 0.000 0.226 255 G C -2.668 172.217 174.900 -0.024 0.000 1.381 255 G CA -0.375 44.689 45.100 -0.060 0.000 0.867 255 G HN 0.227 nan 8.290 nan 0.000 0.552 256 P HA 0.388 nan 4.420 nan 0.000 0.272 256 P C 0.753 178.062 177.300 0.015 0.000 1.230 256 P CA -0.283 62.820 63.100 0.006 0.000 0.788 256 P CB 0.541 32.225 31.700 -0.026 0.000 0.949 257 L N 0.664 121.901 121.223 0.024 0.000 2.505 257 L HA 0.313 4.653 4.340 0.001 0.000 0.226 257 L C 1.057 177.925 176.870 -0.002 0.000 1.211 257 L CA 0.018 54.884 54.840 0.043 0.000 0.828 257 L CB -0.219 41.878 42.059 0.064 0.000 1.331 257 L HN 0.346 nan 8.230 nan 0.000 0.513 258 T N -0.351 114.212 114.554 0.014 0.000 2.863 258 T HA 0.348 4.699 4.350 0.001 0.000 0.285 258 T C -0.412 174.295 174.700 0.011 0.000 1.009 258 T CA -0.549 61.553 62.100 0.003 0.000 0.989 258 T CB 2.015 70.891 68.868 0.014 0.000 1.004 258 T HN 0.179 nan 8.240 nan 0.000 0.455 259 V N 2.754 122.671 119.914 0.004 0.000 2.557 259 V HA 0.361 4.481 4.120 0.001 0.000 0.301 259 V C 1.598 177.704 176.094 0.020 0.000 1.026 259 V CA 1.543 63.854 62.300 0.018 0.000 1.137 259 V CB 0.060 31.892 31.823 0.015 0.000 0.917 259 V HN 1.303 nan 8.190 nan 0.000 0.484 260 G N 3.429 112.242 108.800 0.021 0.000 2.194 260 G HA2 -0.136 3.825 3.960 0.001 0.000 0.236 260 G HA3 -0.136 3.825 3.960 0.001 0.000 0.236 260 G C 0.496 175.410 174.900 0.023 0.000 0.987 260 G CA -0.007 45.101 45.100 0.012 0.000 0.635 260 G HN 1.323 nan 8.290 nan 0.000 0.520 261 G N -0.484 108.337 108.800 0.034 0.000 2.557 261 G HA2 0.871 4.832 3.960 0.001 0.000 0.302 261 G HA3 0.871 4.832 3.960 0.001 0.000 0.302 261 G C 0.082 175.019 174.900 0.062 0.000 1.311 261 G CA 0.723 45.852 45.100 0.048 0.000 1.030 261 G HN 1.786 nan 8.290 nan 0.000 0.509 262 S N -2.750 112.992 115.700 0.071 0.000 2.615 262 S HA 0.646 5.117 4.470 0.001 0.000 0.269 262 S C -0.623 174.010 174.600 0.055 0.000 1.161 262 S CA -0.364 57.881 58.200 0.074 0.000 0.817 262 S CB 1.103 64.350 63.200 0.078 0.000 1.131 262 S HN 1.880 nan 8.310 nan 0.000 0.467 263 C N 0.497 119.806 119.300 0.015 0.000 3.090 263 C HA 0.896 5.357 4.460 0.001 0.000 0.305 263 C C -1.168 173.785 174.990 -0.061 0.000 1.292 263 C CA -0.858 58.099 59.018 -0.102 0.000 1.482 263 C CB 0.306 27.762 27.740 -0.474 0.000 1.897 263 C HN 1.071 nan 8.230 nan 0.000 0.469 264 L N 2.532 123.706 121.223 -0.083 0.000 2.294 264 L HA 0.786 5.127 4.340 0.001 0.000 0.283 264 L C -0.655 176.185 176.870 -0.051 0.000 1.015 264 L CA -0.260 54.556 54.840 -0.041 0.000 0.831 264 L CB 0.647 42.693 42.059 -0.023 0.000 1.217 264 L HN 0.862 nan 8.230 nan 0.000 0.420 265 L N 1.715 122.939 121.223 0.000 0.000 2.211 265 L HA 0.564 4.904 4.340 0.001 0.000 0.259 265 L C 0.362 177.224 176.870 -0.014 0.000 1.031 265 L CA -1.072 53.775 54.840 0.012 0.000 0.877 265 L CB 1.920 44.034 42.059 0.091 0.000 1.457 265 L HN 0.506 nan 8.230 nan 0.000 0.466 266 S N -0.421 115.242 115.700 -0.062 0.000 2.568 266 S HA 0.111 4.581 4.470 0.001 0.000 0.282 266 S C 0.905 175.394 174.600 -0.186 0.000 1.338 266 S CA 0.187 58.252 58.200 -0.225 0.000 1.045 266 S CB 0.909 63.789 63.200 -0.533 0.000 0.873 266 S HN 0.746 nan 8.310 nan 0.000 0.516 267 G N 2.666 111.367 108.800 -0.165 0.000 3.042 267 G HA2 0.180 4.140 3.960 0.001 0.000 0.212 267 G HA3 0.180 4.140 3.960 0.001 0.000 0.212 267 G C 0.617 175.525 174.900 0.013 0.000 1.166 267 G CA 0.180 45.247 45.100 -0.054 0.000 0.767 267 G HN 0.950 nan 8.290 nan 0.000 0.546 268 H N 1.038 120.099 119.070 -0.016 0.000 1.452 268 H HA -0.238 4.319 4.556 0.001 0.000 0.090 268 H C 1.506 176.821 175.328 -0.022 0.000 0.973 268 H CA 1.680 57.720 56.048 -0.014 0.000 1.901 268 H CB -1.221 28.536 29.762 -0.009 0.000 2.257 268 H HN 0.545 nan 8.280 nan 0.000 0.961 269 N N 2.391 121.167 118.700 0.126 0.000 2.398 269 N HA 0.040 4.781 4.740 0.001 0.000 0.188 269 N C 1.728 177.250 175.510 0.019 0.000 1.122 269 N CA 0.635 53.711 53.050 0.044 0.000 0.866 269 N CB 0.089 38.594 38.487 0.031 0.000 0.970 269 N HN 0.420 nan 8.380 nan 0.000 0.462 270 L N -0.661 120.578 121.223 0.027 0.000 2.316 270 L HA 0.435 4.776 4.340 0.001 0.000 0.207 270 L C 0.969 177.830 176.870 -0.015 0.000 1.070 270 L CA 0.491 55.332 54.840 0.001 0.000 0.820 270 L CB -0.003 42.056 42.059 0.000 0.000 0.992 270 L HN 0.244 nan 8.230 nan 0.000 0.466 271 A N -1.173 121.636 122.820 -0.017 0.000 2.540 271 A HA 0.289 4.609 4.320 0.001 0.000 0.291 271 A C 0.252 177.813 177.584 -0.039 0.000 1.083 271 A CA -0.496 51.523 52.037 -0.030 0.000 0.650 271 A CB 1.038 20.019 19.000 -0.032 0.000 1.292 271 A HN -0.061 nan 8.150 nan 0.000 0.435 272 K N -0.285 120.092 120.400 -0.038 0.000 2.025 272 K HA -0.021 4.299 4.320 0.001 0.000 0.207 272 K C 0.094 176.655 176.600 -0.064 0.000 1.049 272 K CA 1.326 57.587 56.287 -0.045 0.000 0.933 272 K CB -0.099 32.383 32.500 -0.030 0.000 0.714 272 K HN 0.446 nan 8.250 nan 0.000 0.438 273 K N -0.061 120.303 120.400 -0.060 0.000 2.385 273 K HA 0.237 4.558 4.320 0.001 0.000 0.248 273 K C -1.413 175.133 176.600 -0.089 0.000 0.955 273 K CA -0.711 55.534 56.287 -0.071 0.000 0.816 273 K CB 1.862 34.327 32.500 -0.057 0.000 1.250 273 K HN 0.114 nan 8.250 nan 0.000 0.434 274 C N 2.987 122.221 119.300 -0.109 0.000 2.319 274 C HA 0.511 4.972 4.460 0.001 0.000 0.323 274 C C -0.659 174.184 174.990 -0.245 0.000 1.277 274 C CA -0.891 57.998 59.018 -0.216 0.000 1.517 274 C CB -0.489 27.072 27.740 -0.298 0.000 2.206 274 C HN 0.688 nan 8.230 nan 0.000 0.486 275 L N 7.794 128.871 121.223 -0.244 0.000 2.268 275 L HA 0.440 4.781 4.340 0.001 0.000 0.289 275 L C 0.092 176.833 176.870 -0.215 0.000 1.064 275 L CA 0.430 55.171 54.840 -0.166 0.000 0.824 275 L CB -0.091 41.883 42.059 -0.141 0.000 1.202 275 L HN 0.668 nan 8.230 nan 0.000 0.433 276 H N 5.039 124.077 119.070 -0.052 0.000 2.800 276 H HA 0.318 4.875 4.556 0.001 0.000 0.291 276 H C -0.724 174.609 175.328 0.007 0.000 1.076 276 H CA -0.272 55.766 56.048 -0.017 0.000 1.452 276 H CB 0.982 30.745 29.762 0.002 0.000 1.461 276 H HN 0.328 nan 8.280 nan 0.000 0.488 277 V N 4.912 124.885 119.914 0.099 0.000 2.487 277 V HA 0.117 4.238 4.120 0.001 0.000 0.298 277 V C 0.164 176.294 176.094 0.061 0.000 1.028 277 V CA -0.852 61.500 62.300 0.086 0.000 0.860 277 V CB 2.185 34.083 31.823 0.125 0.000 0.991 277 V HN 0.439 nan 8.190 nan 0.000 0.427 278 V N 4.503 124.456 119.914 0.066 0.000 2.318 278 V HA 0.553 4.674 4.120 0.001 0.000 0.271 278 V C 0.951 177.082 176.094 0.063 0.000 1.030 278 V CA -0.208 62.148 62.300 0.092 0.000 0.844 278 V CB 1.022 32.900 31.823 0.092 0.000 1.015 278 V HN 0.959 nan 8.190 nan 0.000 0.460 279 G N 6.236 115.073 108.800 0.061 0.000 2.507 279 G HA2 0.535 4.496 3.960 0.001 0.000 0.271 279 G HA3 0.535 4.496 3.960 0.001 0.000 0.271 279 G C -2.541 172.482 174.900 0.206 0.000 1.189 279 G CA -1.294 43.835 45.100 0.048 0.000 0.859 279 G HN 0.526 nan 8.290 nan 0.000 0.542 280 P HA 0.027 nan 4.420 nan 0.000 0.271 280 P C -0.699 176.711 177.300 0.184 0.000 1.216 280 P CA -0.425 62.744 63.100 0.116 0.000 0.776 280 P CB 0.971 32.708 31.700 0.062 0.000 0.881 281 N N 3.331 122.033 118.700 0.003 0.000 2.527 281 N HA 0.120 4.860 4.740 0.001 0.000 0.236 281 N C 1.173 176.635 175.510 -0.081 0.000 0.999 281 N CA -0.325 52.615 53.050 -0.182 0.000 0.935 281 N CB 0.018 38.099 38.487 -0.678 0.000 1.132 281 N HN 0.284 nan 8.380 nan 0.000 0.511 282 L N 2.078 123.302 121.223 0.002 0.000 2.141 282 L HA -0.091 4.250 4.340 0.001 0.000 0.209 282 L C 1.388 178.248 176.870 -0.017 0.000 1.094 282 L CA 0.691 55.535 54.840 0.006 0.000 0.763 282 L CB -0.278 41.802 42.059 0.035 0.000 0.908 282 L HN 0.477 nan 8.230 nan 0.000 0.437 283 N N 0.648 119.328 118.700 -0.032 0.000 2.453 283 N HA -0.093 4.647 4.740 0.001 0.000 0.183 283 N C 1.499 176.973 175.510 -0.061 0.000 1.041 283 N CA 1.214 54.240 53.050 -0.039 0.000 0.900 283 N CB 0.069 38.535 38.487 -0.035 0.000 0.961 283 N HN 0.294 nan 8.380 nan 0.000 0.443 284 A N -0.432 122.333 122.820 -0.092 0.000 2.308 284 A HA 0.468 4.788 4.320 0.001 0.000 0.217 284 A C 1.434 178.987 177.584 -0.052 0.000 1.216 284 A CA 0.508 52.494 52.037 -0.085 0.000 0.864 284 A CB -0.088 18.832 19.000 -0.133 0.000 0.902 284 A HN 0.234 nan 8.150 nan 0.000 0.499 285 G N -0.350 108.429 108.800 -0.036 0.000 2.143 285 G HA2 -0.237 3.723 3.960 0.001 0.000 0.249 285 G HA3 -0.237 3.723 3.960 0.001 0.000 0.249 285 G C -0.094 174.797 174.900 -0.016 0.000 0.981 285 G CA 0.418 45.506 45.100 -0.020 0.000 0.665 285 G HN 0.624 nan 8.290 nan 0.000 0.528 286 E N 0.209 120.397 120.200 -0.021 0.000 2.318 286 E HA 0.406 4.757 4.350 0.001 0.000 0.265 286 E C -0.470 176.133 176.600 0.004 0.000 1.069 286 E CA -0.715 55.679 56.400 -0.010 0.000 0.893 286 E CB 0.818 30.508 29.700 -0.017 0.000 1.076 286 E HN 0.143 nan 8.360 nan 0.000 0.414 287 D N 1.606 122.011 120.400 0.009 0.000 2.317 287 D HA -0.004 4.636 4.640 0.001 0.000 0.252 287 D C 0.549 176.862 176.300 0.022 0.000 1.174 287 D CA -0.190 53.819 54.000 0.014 0.000 0.866 287 D CB 0.935 41.741 40.800 0.011 0.000 1.127 287 D HN 0.313 nan 8.370 nan 0.000 0.467 288 I N 3.813 124.398 120.570 0.026 0.000 2.530 288 I HA -0.240 3.931 4.170 0.001 0.000 0.257 288 I C 1.932 178.068 176.117 0.031 0.000 1.179 288 I CA 1.436 62.757 61.300 0.034 0.000 1.440 288 I CB -0.095 37.926 38.000 0.035 0.000 1.087 288 I HN 0.522 nan 8.210 nan 0.000 0.440 289 Q N -0.292 119.521 119.800 0.023 0.000 2.297 289 Q HA -0.168 4.172 4.340 0.001 0.000 0.208 289 Q C 2.015 178.027 176.000 0.020 0.000 0.981 289 Q CA 1.283 57.098 55.803 0.020 0.000 0.876 289 Q CB -0.220 28.527 28.738 0.014 0.000 0.921 289 Q HN 0.537 nan 8.270 nan 0.000 0.446 290 L N 0.012 121.248 121.223 0.020 0.000 2.554 290 L HA -0.087 4.254 4.340 0.001 0.000 0.226 290 L C 1.925 178.801 176.870 0.011 0.000 1.137 290 L CA -0.187 54.663 54.840 0.016 0.000 0.863 290 L CB -0.099 41.970 42.059 0.016 0.000 0.985 290 L HN 0.239 nan 8.230 nan 0.000 0.451 291 L N 0.473 121.709 121.223 0.022 0.000 2.141 291 L HA -0.201 4.140 4.340 0.001 0.000 0.209 291 L C 2.478 179.383 176.870 0.057 0.000 1.094 291 L CA 1.762 56.613 54.840 0.018 0.000 0.763 291 L CB -0.555 41.543 42.059 0.065 0.000 0.908 291 L HN 0.165 nan 8.230 nan 0.000 0.437 292 K N -0.663 119.775 120.400 0.064 0.000 2.026 292 K HA -0.171 4.149 4.320 0.001 0.000 0.208 292 K C 2.008 178.630 176.600 0.036 0.000 1.048 292 K CA 1.406 57.731 56.287 0.064 0.000 0.929 292 K CB -0.242 32.275 32.500 0.030 0.000 0.713 292 K HN 0.399 nan 8.250 nan 0.000 0.439 293 A N 1.037 123.867 122.820 0.016 0.000 1.940 293 A HA -0.132 4.189 4.320 0.001 0.000 0.219 293 A C 2.320 179.897 177.584 -0.011 0.000 1.176 293 A CA 1.938 53.980 52.037 0.008 0.000 0.631 293 A CB -0.833 18.173 19.000 0.009 0.000 0.814 293 A HN 0.516 nan 8.150 nan 0.000 0.446 294 A N -1.317 121.473 122.820 -0.051 0.000 1.858 294 A HA -0.112 4.208 4.320 0.001 0.000 0.216 294 A C 2.076 179.535 177.584 -0.209 0.000 1.190 294 A CA 1.649 53.612 52.037 -0.123 0.000 0.617 294 A CB -0.888 17.993 19.000 -0.199 0.000 0.827 294 A HN 0.554 nan 8.150 nan 0.000 0.443 295 Y N 0.553 120.690 120.300 -0.271 0.000 2.333 295 Y HA -0.121 4.429 4.550 0.001 0.000 0.290 295 Y C 2.416 178.114 175.900 -0.335 0.000 1.144 295 Y CA 1.352 59.112 58.100 -0.567 0.000 1.228 295 Y CB -0.088 38.075 38.460 -0.495 0.000 0.985 295 Y HN 0.354 nan 8.280 nan 0.000 0.542 296 E N -0.049 120.154 120.200 0.005 0.000 2.333 296 E HA -0.172 4.178 4.350 0.001 0.000 0.198 296 E C 1.450 178.101 176.600 0.086 0.000 1.007 296 E CA 0.519 56.942 56.400 0.038 0.000 0.845 296 E CB -0.254 29.463 29.700 0.029 0.000 0.766 296 E HN 0.620 nan 8.360 nan 0.000 0.507 297 N N 0.272 119.038 118.700 0.110 0.000 2.309 297 N HA -0.106 4.635 4.740 0.001 0.000 0.182 297 N C 1.467 177.154 175.510 0.295 0.000 1.018 297 N CA 0.600 53.755 53.050 0.174 0.000 0.876 297 N CB -0.173 38.418 38.487 0.174 0.000 0.972 297 N HN 0.138 nan 8.380 nan 0.000 0.434 298 F N 1.896 121.874 119.950 0.047 0.000 2.269 298 F HA -0.007 4.520 4.527 0.001 0.000 0.301 298 F C 1.868 177.681 175.800 0.021 0.000 1.082 298 F CA 0.350 58.373 58.000 0.040 0.000 1.360 298 F CB -0.735 38.309 39.000 0.074 0.000 1.041 298 F HN 0.031 nan 8.300 nan 0.000 0.512 299 N N -0.122 118.704 118.700 0.211 0.000 2.550 299 N HA -0.104 4.636 4.740 0.001 0.000 0.186 299 N C 1.886 177.442 175.510 0.076 0.000 1.110 299 N CA 1.031 54.148 53.050 0.111 0.000 0.912 299 N CB -0.440 38.092 38.487 0.075 0.000 0.968 299 N HN 0.291 nan 8.380 nan 0.000 0.448 300 S N -0.758 114.990 115.700 0.080 0.000 2.561 300 S HA 0.045 4.516 4.470 0.001 0.000 0.225 300 S C 0.565 175.185 174.600 0.033 0.000 0.977 300 S CA 0.254 58.484 58.200 0.051 0.000 0.926 300 S CB 0.255 63.486 63.200 0.051 0.000 0.769 300 S HN 0.039 nan 8.310 nan 0.000 0.533 301 Q N 0.653 120.472 119.800 0.030 0.000 2.372 301 Q HA 0.390 4.731 4.340 0.001 0.000 0.273 301 Q C -0.494 175.511 176.000 0.008 0.000 1.078 301 Q CA -0.617 55.190 55.803 0.006 0.000 0.806 301 Q CB 1.819 30.541 28.738 -0.027 0.000 1.332 301 Q HN 0.088 nan 8.270 nan 0.000 0.435 302 D N 0.763 121.168 120.400 0.008 0.000 2.117 302 D HA 0.054 4.694 4.640 0.001 0.000 0.198 302 D C 0.326 176.630 176.300 0.006 0.000 0.982 302 D CA 1.394 55.401 54.000 0.011 0.000 0.828 302 D CB 0.630 41.440 40.800 0.018 0.000 0.967 302 D HN 0.418 nan 8.370 nan 0.000 0.464 303 I N 0.300 120.878 120.570 0.012 0.000 2.607 303 I HA 0.277 4.447 4.170 0.001 0.000 0.290 303 I C -1.324 174.791 176.117 -0.004 0.000 1.129 303 I CA -0.705 60.608 61.300 0.022 0.000 1.042 303 I CB 2.327 40.398 38.000 0.119 0.000 1.242 303 I HN -0.299 nan 8.210 nan 0.000 0.421 304 L N 6.026 127.206 121.223 -0.071 0.000 2.422 304 L HA 0.551 4.891 4.340 0.001 0.000 0.264 304 L C -0.884 175.916 176.870 -0.116 0.000 0.984 304 L CA -0.579 54.182 54.840 -0.132 0.000 0.819 304 L CB 1.963 43.815 42.059 -0.345 0.000 1.330 304 L HN 0.371 nan 8.230 nan 0.000 0.410 305 L N 2.563 123.773 121.223 -0.022 0.000 2.275 305 L HA 0.931 5.271 4.340 0.001 0.000 0.288 305 L C -0.321 176.530 176.870 -0.033 0.000 1.046 305 L CA 0.108 54.975 54.840 0.045 0.000 0.805 305 L CB 0.918 43.121 42.059 0.240 0.000 1.193 305 L HN 0.784 nan 8.230 nan 0.000 0.426 306 A N 6.361 129.188 122.820 0.012 0.000 2.572 306 A HA 0.914 5.234 4.320 0.001 0.000 0.295 306 A C -2.990 174.655 177.584 0.102 0.000 1.072 306 A CA -1.185 50.858 52.037 0.012 0.000 0.691 306 A CB 1.624 20.618 19.000 -0.009 0.000 1.291 306 A HN 0.543 nan 8.150 nan 0.000 0.404 307 P HA 0.444 nan 4.420 nan 0.000 0.279 307 P C -0.678 176.714 177.300 0.153 0.000 1.276 307 P CA -0.495 62.661 63.100 0.093 0.000 0.801 307 P CB 0.625 32.339 31.700 0.024 0.000 1.127 308 L N 0.925 122.228 121.223 0.133 0.000 2.433 308 L HA 0.147 4.488 4.340 0.001 0.000 0.275 308 L C 0.838 177.744 176.870 0.059 0.000 1.128 308 L CA -0.299 54.642 54.840 0.169 0.000 0.875 308 L CB -0.480 41.662 42.059 0.137 0.000 1.171 308 L HN 0.211 nan 8.230 nan 0.000 0.463 309 L N 3.871 125.086 121.223 -0.012 0.000 2.456 309 L HA 0.042 4.382 4.340 0.001 0.000 0.272 309 L C 1.374 178.164 176.870 -0.134 0.000 1.189 309 L CA 0.118 54.812 54.840 -0.243 0.000 0.846 309 L CB 0.823 42.486 42.059 -0.660 0.000 1.111 309 L HN 0.856 nan 8.230 nan 0.000 0.475 310 S N -0.290 115.309 115.700 -0.168 0.000 2.981 310 S HA -0.238 4.233 4.470 0.001 0.000 0.274 310 S C 0.435 175.091 174.600 0.094 0.000 1.297 310 S CA 1.083 59.303 58.200 0.034 0.000 1.266 310 S CB -1.151 62.107 63.200 0.096 0.000 1.542 310 S HN 0.899 nan 8.310 nan 0.000 0.674 311 A N 0.957 123.793 122.820 0.028 0.000 2.388 311 A HA 0.821 5.141 4.320 0.001 0.000 0.280 311 A C 1.637 179.267 177.584 0.077 0.000 1.377 311 A CA 0.601 52.677 52.037 0.065 0.000 0.863 311 A CB -0.665 18.370 19.000 0.058 0.000 1.416 311 A HN 1.879 nan 8.150 nan 0.000 0.517 312 G N -0.676 108.170 108.800 0.077 0.000 2.611 312 G HA2 -0.309 3.652 3.960 0.001 0.000 0.301 312 G HA3 -0.309 3.652 3.960 0.001 0.000 0.301 312 G C 0.946 175.928 174.900 0.136 0.000 1.233 312 G CA 1.356 46.509 45.100 0.088 0.000 0.993 312 G HN 1.923 nan 8.290 nan 0.000 0.553 313 I N -2.196 118.479 120.570 0.176 0.000 3.241 313 I HA 0.222 4.392 4.170 0.001 0.000 0.280 313 I C 2.048 178.341 176.117 0.292 0.000 1.320 313 I CA 1.430 62.852 61.300 0.203 0.000 1.413 313 I CB -0.373 37.742 38.000 0.193 0.000 1.060 313 I HN 0.193 nan 8.210 nan 0.000 0.500 314 F N 2.318 122.286 119.950 0.029 0.000 2.789 314 F HA 0.344 4.872 4.527 0.001 0.000 0.300 314 F C 2.095 177.908 175.800 0.022 0.000 1.132 314 F CA 0.424 58.439 58.000 0.025 0.000 1.404 314 F CB -0.008 39.004 39.000 0.020 0.000 1.114 314 F HN 0.369 nan 8.300 nan 0.000 0.584 315 G N -0.177 108.732 108.800 0.182 0.000 2.195 315 G HA2 -0.166 3.795 3.960 0.001 0.000 0.246 315 G HA3 -0.166 3.795 3.960 0.001 0.000 0.246 315 G C 0.546 175.499 174.900 0.089 0.000 0.984 315 G CA -0.052 45.110 45.100 0.103 0.000 0.633 315 G HN 0.622 nan 8.290 nan 0.000 0.525 316 A N 0.476 123.360 122.820 0.106 0.000 2.351 316 A HA 0.607 4.928 4.320 0.001 0.000 0.257 316 A C 0.657 178.284 177.584 0.071 0.000 1.087 316 A CA -0.067 52.020 52.037 0.082 0.000 0.798 316 A CB 0.419 19.472 19.000 0.089 0.000 1.033 316 A HN 0.193 nan 8.150 nan 0.000 0.488 317 K N 2.435 122.869 120.400 0.057 0.000 2.412 317 K HA 0.123 4.443 4.320 0.001 0.000 0.284 317 K C -1.687 174.946 176.600 0.055 0.000 1.046 317 K CA -1.597 54.720 56.287 0.050 0.000 0.999 317 K CB 0.725 33.248 32.500 0.038 0.000 0.941 317 K HN 0.437 nan 8.250 nan 0.000 0.474 318 P HA -0.139 nan 4.420 nan 0.000 0.216 318 P C 1.265 178.597 177.300 0.053 0.000 1.150 318 P CA 1.161 64.298 63.100 0.062 0.000 0.837 318 P CB 0.219 31.955 31.700 0.060 0.000 0.786 319 L N -0.532 120.714 121.223 0.038 0.000 2.141 319 L HA -0.151 4.190 4.340 0.001 0.000 0.209 319 L C 3.041 179.923 176.870 0.019 0.000 1.094 319 L CA 1.399 56.253 54.840 0.024 0.000 0.763 319 L CB -0.903 41.166 42.059 0.016 0.000 0.908 319 L HN 0.043 nan 8.230 nan 0.000 0.437 320 Q N -0.588 119.229 119.800 0.028 0.000 2.123 320 Q HA -0.200 4.140 4.340 0.001 0.000 0.199 320 Q C 2.401 178.424 176.000 0.039 0.000 0.966 320 Q CA 1.667 57.486 55.803 0.026 0.000 0.845 320 Q CB 0.041 28.799 28.738 0.033 0.000 0.907 320 Q HN 0.337 nan 8.270 nan 0.000 0.439 321 S N 0.099 115.843 115.700 0.073 0.000 2.368 321 S HA -0.158 4.312 4.470 0.001 0.000 0.225 321 S C 1.862 176.500 174.600 0.062 0.000 1.030 321 S CA 1.126 59.411 58.200 0.141 0.000 0.999 321 S CB -0.332 62.972 63.200 0.174 0.000 0.844 321 S HN 0.476 nan 8.310 nan 0.000 0.459 322 L N 1.962 123.198 121.223 0.022 0.000 2.046 322 L HA -0.060 4.281 4.340 0.001 0.000 0.208 322 L C 2.500 179.301 176.870 -0.114 0.000 1.077 322 L CA 2.309 57.122 54.840 -0.045 0.000 0.747 322 L CB -1.038 41.017 42.059 -0.007 0.000 0.896 322 L HN 0.472 nan 8.230 nan 0.000 0.432 323 Q N -1.138 118.618 119.800 -0.073 0.000 2.084 323 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 323 Q C 2.054 177.973 176.000 -0.135 0.000 0.978 323 Q CA 2.249 58.002 55.803 -0.084 0.000 0.844 323 Q CB -0.037 28.675 28.738 -0.044 0.000 0.898 323 Q HN 0.469 nan 8.270 nan 0.000 0.426 324 V N 0.325 120.156 119.914 -0.138 0.000 2.407 324 V HA -0.303 3.818 4.120 0.001 0.000 0.248 324 V C 2.533 178.350 176.094 -0.462 0.000 1.055 324 V CA 1.517 63.711 62.300 -0.177 0.000 1.049 324 V CB -0.787 31.030 31.823 -0.011 0.000 0.662 324 V HN 0.634 nan 8.190 nan 0.000 0.455 325 C N -0.004 118.786 119.300 -0.849 0.000 2.388 325 C HA -0.178 4.283 4.460 0.001 0.000 0.277 325 C C 2.752 177.437 174.990 -0.508 0.000 1.210 325 C CA 1.724 60.050 59.018 -1.154 0.000 1.743 325 C CB -0.881 26.304 27.740 -0.926 0.000 2.047 325 C HN 0.419 nan 8.230 nan 0.000 0.458 326 V N 0.444 120.170 119.914 -0.314 0.000 2.407 326 V HA -0.253 3.867 4.120 0.001 0.000 0.248 326 V C 2.481 178.482 176.094 -0.156 0.000 1.055 326 V CA 2.348 64.537 62.300 -0.184 0.000 1.049 326 V CB -0.830 30.920 31.823 -0.121 0.000 0.662 326 V HN 0.653 nan 8.190 nan 0.000 0.455 327 Q N -0.914 118.789 119.800 -0.162 0.000 2.297 327 Q HA -0.095 4.245 4.340 0.001 0.000 0.204 327 Q C 2.021 177.953 176.000 -0.113 0.000 0.962 327 Q CA 1.693 57.427 55.803 -0.115 0.000 0.879 327 Q CB 0.023 28.705 28.738 -0.094 0.000 0.947 327 Q HN 0.646 nan 8.270 nan 0.000 0.462 328 T N -0.836 113.620 114.554 -0.163 0.000 3.026 328 T HA 0.128 4.479 4.350 0.001 0.000 0.245 328 T C 0.437 175.077 174.700 -0.101 0.000 1.004 328 T CA -0.137 61.890 62.100 -0.122 0.000 1.069 328 T CB 0.604 69.394 68.868 -0.128 0.000 1.005 328 T HN -0.118 nan 8.240 nan 0.000 0.472 329 V N 3.131 122.961 119.914 -0.140 0.000 2.488 329 V HA 0.301 4.422 4.120 0.001 0.000 0.277 329 V C 0.852 176.920 176.094 -0.044 0.000 1.046 329 V CA 0.041 62.306 62.300 -0.060 0.000 0.986 329 V CB 1.098 32.896 31.823 -0.041 0.000 0.989 329 V HN 0.326 nan 8.190 nan 0.000 0.475 330 R N 1.826 122.319 120.500 -0.012 0.000 2.437 330 R HA 0.154 4.495 4.340 0.001 0.000 0.257 330 R C 1.112 177.404 176.300 -0.013 0.000 0.927 330 R CA 0.061 56.150 56.100 -0.018 0.000 1.078 330 R CB 0.844 31.139 30.300 -0.009 0.000 1.161 330 R HN 0.774 nan 8.270 nan 0.000 0.529 331 T N -0.359 114.195 114.554 0.000 0.000 3.564 331 T HA 0.122 4.473 4.350 0.001 0.000 0.266 331 T C -0.759 173.910 174.700 -0.052 0.000 1.106 331 T CA -0.033 62.062 62.100 -0.008 0.000 1.134 331 T CB 0.629 69.508 68.868 0.018 0.000 2.476 331 T HN -0.028 nan 8.240 nan 0.000 0.471 332 Q N 0.900 120.653 119.800 -0.078 0.000 2.292 332 Q HA 0.620 4.961 4.340 0.001 0.000 0.270 332 Q C -1.809 174.036 176.000 -0.258 0.000 1.024 332 Q CA -0.600 55.084 55.803 -0.199 0.000 0.768 332 Q CB 1.649 30.271 28.738 -0.192 0.000 1.250 332 Q HN 0.416 nan 8.270 nan 0.000 0.447 333 V N 5.690 125.396 119.914 -0.348 0.000 2.604 333 V HA 0.586 4.707 4.120 0.001 0.000 0.305 333 V C -1.700 174.046 176.094 -0.580 0.000 1.043 333 V CA -0.534 61.588 62.300 -0.298 0.000 0.888 333 V CB 1.422 33.259 31.823 0.022 0.000 0.995 333 V HN 0.831 nan 8.190 nan 0.000 0.429 334 Y N 6.640 126.691 120.300 -0.415 0.000 2.369 334 Y HA 0.544 5.094 4.550 0.001 0.000 0.337 334 Y C 0.349 176.202 175.900 -0.079 0.000 0.961 334 Y CA -0.837 56.969 58.100 -0.489 0.000 1.186 334 Y CB 1.172 38.921 38.460 -1.184 0.000 1.139 334 Y HN 0.361 nan 8.280 nan 0.000 0.494 335 I N 3.534 124.226 120.570 0.203 0.000 2.331 335 I HA 0.399 4.570 4.170 0.001 0.000 0.292 335 I C 0.283 176.574 176.117 0.290 0.000 0.998 335 I CA -0.684 60.751 61.300 0.225 0.000 1.267 335 I CB 0.966 39.071 38.000 0.175 0.000 1.386 335 I HN 0.611 nan 8.210 nan 0.000 0.476 336 A N 7.463 130.410 122.820 0.212 0.000 2.260 336 A HA 0.662 4.983 4.320 0.001 0.000 0.314 336 A C -0.222 177.424 177.584 0.102 0.000 1.257 336 A CA -0.493 51.631 52.037 0.144 0.000 0.871 336 A CB 0.875 19.947 19.000 0.121 0.000 1.166 336 A HN 0.574 nan 8.150 nan 0.000 0.522 337 V N 1.228 121.190 119.914 0.080 0.000 2.667 337 V HA 0.531 4.651 4.120 0.001 0.000 0.308 337 V C 0.502 176.617 176.094 0.035 0.000 1.048 337 V CA -0.487 61.856 62.300 0.073 0.000 0.928 337 V CB 1.676 33.565 31.823 0.109 0.000 1.004 337 V HN 0.897 nan 8.190 nan 0.000 0.444 338 N N 0.794 119.514 118.700 0.034 0.000 2.424 338 N HA 0.004 4.744 4.740 0.001 0.000 0.178 338 N C 0.322 175.843 175.510 0.019 0.000 1.060 338 N CA 0.477 53.536 53.050 0.015 0.000 0.901 338 N CB 0.023 38.519 38.487 0.015 0.000 0.979 338 N HN 0.818 nan 8.380 nan 0.000 0.451 339 D N 0.532 120.957 120.400 0.041 0.000 2.359 339 D HA 0.086 4.727 4.640 0.001 0.000 0.230 339 D C 0.516 176.857 176.300 0.068 0.000 1.118 339 D CA -0.283 53.745 54.000 0.047 0.000 0.844 339 D CB 1.377 42.209 40.800 0.053 0.000 1.059 339 D HN -0.091 nan 8.370 nan 0.000 0.493 340 K N 3.681 124.111 120.400 0.051 0.000 2.097 340 K HA -0.103 4.218 4.320 0.001 0.000 0.206 340 K C 1.635 178.304 176.600 0.116 0.000 1.049 340 K CA 1.647 57.979 56.287 0.075 0.000 0.933 340 K CB -0.334 32.186 32.500 0.034 0.000 0.717 340 K HN 0.439 nan 8.250 nan 0.000 0.442 341 A N 0.475 123.341 122.820 0.077 0.000 1.933 341 A HA -0.100 4.220 4.320 0.001 0.000 0.218 341 A C 2.094 179.719 177.584 0.068 0.000 1.175 341 A CA 1.527 53.603 52.037 0.066 0.000 0.628 341 A CB -0.675 18.352 19.000 0.045 0.000 0.814 341 A HN 0.365 nan 8.150 nan 0.000 0.444 342 L N -1.512 119.757 121.223 0.077 0.000 2.017 342 L HA -0.162 4.178 4.340 0.001 0.000 0.208 342 L C 2.304 179.223 176.870 0.081 0.000 1.073 342 L CA 2.505 57.387 54.840 0.071 0.000 0.745 342 L CB -0.948 41.157 42.059 0.076 0.000 0.894 342 L HN 0.513 nan 8.230 nan 0.000 0.432 343 Y N 0.367 120.672 120.300 0.008 0.000 2.165 343 Y HA -0.233 4.317 4.550 0.001 0.000 0.286 343 Y C 2.410 178.311 175.900 0.002 0.000 1.155 343 Y CA 2.065 60.165 58.100 0.001 0.000 1.164 343 Y CB -0.087 38.366 38.460 -0.012 0.000 0.978 343 Y HN 0.292 nan 8.280 nan 0.000 0.513 344 E N 0.059 120.294 120.200 0.057 0.000 2.110 344 E HA -0.249 4.101 4.350 0.001 0.000 0.193 344 E C 2.089 178.646 176.600 -0.071 0.000 0.988 344 E CA 1.336 57.724 56.400 -0.020 0.000 0.804 344 E CB -0.395 29.344 29.700 0.064 0.000 0.745 344 E HN 0.521 nan 8.360 nan 0.000 0.458 345 Q N 0.689 120.466 119.800 -0.038 0.000 2.124 345 Q HA -0.083 4.257 4.340 0.001 0.000 0.202 345 Q C 2.161 178.124 176.000 -0.062 0.000 0.977 345 Q CA 0.969 56.752 55.803 -0.034 0.000 0.850 345 Q CB -0.247 28.487 28.738 -0.007 0.000 0.901 345 Q HN 0.096 nan 8.270 nan 0.000 0.429 346 V N -0.665 119.181 119.914 -0.112 0.000 2.343 346 V HA -0.248 3.872 4.120 0.001 0.000 0.247 346 V C 2.222 178.231 176.094 -0.143 0.000 1.051 346 V CA 1.621 63.843 62.300 -0.129 0.000 1.036 346 V CB -0.596 31.122 31.823 -0.175 0.000 0.654 346 V HN 0.232 nan 8.190 nan 0.000 0.451 347 V N -0.636 119.114 119.914 -0.273 0.000 2.295 347 V HA -0.301 3.820 4.120 0.001 0.000 0.246 347 V C 2.524 178.622 176.094 0.006 0.000 1.049 347 V CA 1.962 64.153 62.300 -0.182 0.000 1.024 347 V CB -0.615 31.060 31.823 -0.246 0.000 0.648 347 V HN 0.407 nan 8.190 nan 0.000 0.447 348 M N -0.250 119.338 119.600 -0.021 0.000 2.117 348 M HA -0.157 4.324 4.480 0.001 0.000 0.262 348 M C 1.937 178.247 176.300 0.017 0.000 1.065 348 M CA 1.625 56.930 55.300 0.008 0.000 1.114 348 M CB -1.430 31.167 32.600 -0.005 0.000 1.361 348 M HN 0.355 nan 8.290 nan 0.000 0.408 349 D N -1.061 119.347 120.400 0.013 0.000 2.178 349 D HA -0.160 4.480 4.640 0.001 0.000 0.202 349 D C 1.891 178.208 176.300 0.028 0.000 0.974 349 D CA 0.883 54.890 54.000 0.011 0.000 0.841 349 D CB -0.451 40.351 40.800 0.004 0.000 0.953 349 D HN 0.418 nan 8.370 nan 0.000 0.478 350 Y N 1.273 121.534 120.300 -0.065 0.000 2.145 350 Y HA -0.073 4.477 4.550 0.001 0.000 0.286 350 Y C 1.048 176.922 175.900 -0.042 0.000 1.145 350 Y CA 1.002 59.068 58.100 -0.057 0.000 1.148 350 Y CB -0.104 38.312 38.460 -0.072 0.000 0.981 350 Y HN -0.141 nan 8.280 nan 0.000 0.507 351 L N 0.000 121.242 121.223 0.032 0.000 2.949 351 L HA 0.000 4.340 4.340 0.001 0.000 0.249 351 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 351 L CB 0.000 42.089 42.059 0.050 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502