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 1pxv_1_A DATA FIRST_RESID 211 DATA SEQUENCE GHHHHHHEFD QVQYENTLKN FKIREQQFDN SWAAGFSMAA LLNATKNTDT DATA SEQUENCE YNAHDIMRTL YPEVSEQDLP NCATFPNQMI EYGKSQGRDI HYQEGVPSYN DATA SEQUENCE QVDQLTKDNV GIMILAQSVS QNPNDPHLGH ALAVVGNAKI NDQEKLIYWN DATA SEQUENCE PWDTELSIQD ADSSLLHLSF NRDYNWYGSM IGY 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 211 G HA2 0.000 nan 3.960 nan 0.000 0.244 211 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 211 G C 0.000 175.004 174.900 0.174 0.000 0.946 211 G CA 0.000 45.148 45.100 0.079 0.000 0.502 212 H N -0.443 118.665 119.070 0.064 0.000 3.140 212 H HA 0.517 5.075 4.556 0.003 0.000 0.336 212 H C -1.178 174.152 175.328 0.004 0.000 1.142 212 H CA -0.652 55.426 56.048 0.049 0.000 1.308 212 H CB 1.340 31.075 29.762 -0.046 0.000 1.970 212 H HN 0.626 nan 8.280 nan 0.000 0.521 213 H N 0.961 119.825 119.070 -0.343 0.000 2.616 213 H HA 0.396 4.952 4.556 0.001 0.000 0.353 213 H C -0.201 174.615 175.328 -0.853 0.000 1.170 213 H CA -0.581 55.130 56.048 -0.561 0.000 1.212 213 H CB 0.776 30.267 29.762 -0.452 0.000 1.653 213 H HN 0.574 nan 8.280 nan 0.000 0.537 214 H N 0.154 118.992 119.070 -0.387 0.000 2.582 214 H HA 0.366 4.922 4.556 0.001 0.000 0.345 214 H C -0.181 174.764 175.328 -0.638 0.000 1.104 214 H CA -0.040 55.780 56.048 -0.380 0.000 1.390 214 H CB 0.595 30.237 29.762 -0.199 0.000 1.461 214 H HN 0.590 nan 8.280 nan 0.000 0.551 215 H N -0.389 118.600 119.070 -0.135 0.000 2.864 215 H HA 0.316 4.873 4.556 0.001 0.000 0.354 215 H C -0.222 174.794 175.328 -0.520 0.000 1.208 215 H CA -0.943 54.897 56.048 -0.348 0.000 1.191 215 H CB 1.057 30.617 29.762 -0.337 0.000 1.889 215 H HN 0.622 nan 8.280 nan 0.000 0.574 216 H N 0.090 119.075 119.070 -0.141 0.000 2.505 216 H HA 0.176 4.734 4.556 0.003 0.000 0.355 216 H C -0.289 174.799 175.328 -0.400 0.000 1.179 216 H CA 0.034 55.985 56.048 -0.161 0.000 1.343 216 H CB 0.954 30.673 29.762 -0.072 0.000 1.501 216 H HN 0.710 nan 8.280 nan 0.000 0.569 217 H N 0.366 119.525 119.070 0.148 0.000 2.551 217 H HA 0.113 4.668 4.556 -0.002 0.000 0.238 217 H C 0.709 176.103 175.328 0.109 0.000 1.345 217 H CA -0.096 56.004 56.048 0.087 0.000 1.105 217 H CB 0.409 30.219 29.762 0.079 0.000 1.805 217 H HN 0.607 nan 8.280 nan 0.000 0.553 218 E N 0.111 120.406 120.200 0.158 0.000 2.160 218 E HA -0.144 4.207 4.350 0.002 0.000 0.195 218 E C 0.607 177.455 176.600 0.414 0.000 0.991 218 E CA 1.126 57.661 56.400 0.225 0.000 0.810 218 E CB -0.059 29.746 29.700 0.175 0.000 0.742 218 E HN 0.447 nan 8.360 nan 0.000 0.466 219 F N 1.165 121.160 119.950 0.074 0.000 2.710 219 F HA 0.066 4.602 4.527 0.016 0.000 0.298 219 F C 0.470 176.307 175.800 0.062 0.000 1.137 219 F CA -0.065 57.969 58.000 0.056 0.000 1.444 219 F CB -0.268 38.760 39.000 0.045 0.000 1.111 219 F HN -0.154 nan 8.300 nan 0.000 0.580 220 D N 0.726 121.282 120.400 0.260 0.000 2.372 220 D HA 0.089 4.731 4.640 0.002 0.000 0.243 220 D C 0.099 176.472 176.300 0.121 0.000 1.121 220 D CA 0.238 54.336 54.000 0.163 0.000 0.898 220 D CB 0.674 41.555 40.800 0.136 0.000 1.202 220 D HN 0.214 nan 8.370 nan 0.000 0.428 221 Q N 0.791 120.643 119.800 0.086 0.000 2.413 221 Q HA 0.335 4.676 4.340 0.002 0.000 0.258 221 Q C -0.879 175.162 176.000 0.067 0.000 1.037 221 Q CA -0.581 55.262 55.803 0.066 0.000 0.764 221 Q CB 1.778 30.543 28.738 0.044 0.000 1.217 221 Q HN 0.160 nan 8.270 nan 0.000 0.490 222 V N 4.751 124.706 119.914 0.067 0.000 2.370 222 V HA -0.046 4.075 4.120 0.002 0.000 0.257 222 V C 1.284 177.425 176.094 0.079 0.000 1.064 222 V CA 0.185 62.526 62.300 0.068 0.000 0.975 222 V CB 0.544 32.397 31.823 0.050 0.000 1.067 222 V HN 0.765 nan 8.190 nan 0.000 0.485 223 Q N 4.081 123.943 119.800 0.103 0.000 2.331 223 Q HA 0.015 4.357 4.340 0.002 0.000 0.203 223 Q C 0.075 176.197 176.000 0.203 0.000 0.944 223 Q CA 0.736 56.611 55.803 0.121 0.000 0.892 223 Q CB 0.522 29.318 28.738 0.097 0.000 0.983 223 Q HN 0.652 nan 8.270 nan 0.000 0.482 224 Y N -0.107 120.226 120.300 0.056 0.000 2.474 224 Y HA 0.449 4.996 4.550 -0.005 0.000 0.326 224 Y C -1.956 173.986 175.900 0.070 0.000 1.160 224 Y CA -1.001 57.138 58.100 0.065 0.000 1.056 224 Y CB 1.923 40.438 38.460 0.091 0.000 1.330 224 Y HN 0.067 nan 8.280 nan 0.000 0.447 225 E N 4.266 124.118 120.200 -0.581 0.000 2.290 225 E HA 0.381 4.732 4.350 0.002 0.000 0.274 225 E C -2.067 174.157 176.600 -0.626 0.000 0.889 225 E CA -0.789 55.338 56.400 -0.456 0.000 0.760 225 E CB 1.506 31.093 29.700 -0.188 0.000 1.206 225 E HN 0.615 nan 8.360 nan 0.000 0.419 226 N N 2.561 120.995 118.700 -0.444 0.000 2.581 226 N HA 0.242 4.983 4.740 0.002 0.000 0.279 226 N C -1.881 173.537 175.510 -0.155 0.000 1.124 226 N CA -0.269 52.600 53.050 -0.302 0.000 0.833 226 N CB 1.450 39.777 38.487 -0.268 0.000 1.338 226 N HN 0.419 nan 8.380 nan 0.000 0.533 227 T N 0.221 114.705 114.554 -0.116 0.000 2.908 227 T HA 0.441 4.792 4.350 0.002 0.000 0.290 227 T C 0.174 174.846 174.700 -0.047 0.000 1.034 227 T CA -0.902 61.144 62.100 -0.090 0.000 1.010 227 T CB 1.002 69.815 68.868 -0.091 0.000 1.068 227 T HN 0.304 nan 8.240 nan 0.000 0.481 228 L N 2.298 123.499 121.223 -0.038 0.000 2.584 228 L HA 0.140 4.482 4.340 0.002 0.000 0.272 228 L C 1.041 177.955 176.870 0.074 0.000 1.195 228 L CA -0.237 54.620 54.840 0.028 0.000 0.920 228 L CB 0.490 42.588 42.059 0.066 0.000 1.173 228 L HN 0.784 nan 8.230 nan 0.000 0.489 229 K N 5.465 125.897 120.400 0.053 0.000 2.511 229 K HA -0.117 4.204 4.320 0.002 0.000 0.280 229 K C 0.599 177.242 176.600 0.072 0.000 1.008 229 K CA 0.274 56.591 56.287 0.050 0.000 1.050 229 K CB 0.223 32.743 32.500 0.034 0.000 0.889 229 K HN 0.741 nan 8.250 nan 0.000 0.484 230 N N 1.319 120.054 118.700 0.058 0.000 2.936 230 N HA -0.271 4.470 4.740 0.002 0.000 0.236 230 N C -0.376 175.152 175.510 0.031 0.000 0.930 230 N CA 1.002 54.074 53.050 0.036 0.000 0.966 230 N CB -1.647 36.853 38.487 0.022 0.000 1.090 230 N HN 0.508 nan 8.380 nan 0.000 0.592 231 F N 2.267 122.189 119.950 -0.046 0.000 2.578 231 F HA 0.269 4.797 4.527 0.003 0.000 0.376 231 F C 0.714 176.449 175.800 -0.108 0.000 1.085 231 F CA 0.610 58.566 58.000 -0.075 0.000 1.260 231 F CB 0.481 39.439 39.000 -0.070 0.000 1.095 231 F HN -0.037 nan 8.300 nan 0.000 0.573 232 K N 7.099 127.079 120.400 -0.700 0.000 2.550 232 K HA 0.399 4.720 4.320 0.002 0.000 0.252 232 K C -1.319 174.829 176.600 -0.752 0.000 0.943 232 K CA -0.699 55.306 56.287 -0.470 0.000 0.806 232 K CB 1.209 33.554 32.500 -0.260 0.000 1.289 232 K HN 0.635 nan 8.250 nan 0.000 0.435 233 I N 4.903 125.117 120.570 -0.594 0.000 2.517 233 I HA 0.087 4.258 4.170 0.002 0.000 0.285 233 I C 1.192 177.095 176.117 -0.357 0.000 1.106 233 I CA 0.266 61.152 61.300 -0.691 0.000 1.402 233 I CB 0.622 38.278 38.000 -0.573 0.000 1.399 233 I HN 0.604 nan 8.210 nan 0.000 0.535 234 R N 4.580 124.912 120.500 -0.280 0.000 2.394 234 R HA 0.173 4.514 4.340 0.002 0.000 0.220 234 R C -0.323 176.004 176.300 0.046 0.000 0.887 234 R CA 0.098 56.141 56.100 -0.095 0.000 1.034 234 R CB 0.694 30.938 30.300 -0.094 0.000 1.179 234 R HN 0.729 nan 8.270 nan 0.000 0.561 235 E N 0.269 120.560 120.200 0.152 0.000 2.413 235 E HA 0.271 4.622 4.350 0.002 0.000 0.277 235 E C -1.477 175.400 176.600 0.462 0.000 0.958 235 E CA -0.935 55.673 56.400 0.346 0.000 0.779 235 E CB 1.778 31.748 29.700 0.451 0.000 1.278 235 E HN -0.167 nan 8.360 nan 0.000 0.456 236 Q N 1.284 121.291 119.800 0.345 0.000 2.365 236 Q HA 0.193 4.535 4.340 0.002 0.000 0.269 236 Q C -1.262 174.461 176.000 -0.463 0.000 1.061 236 Q CA -0.800 54.991 55.803 -0.020 0.000 0.816 236 Q CB 2.231 30.933 28.738 -0.060 0.000 1.325 236 Q HN 0.599 nan 8.270 nan 0.000 0.446 237 Q N 3.396 122.581 119.800 -1.025 0.000 2.294 237 Q HA 0.220 4.561 4.340 0.002 0.000 0.257 237 Q C -1.183 174.367 176.000 -0.750 0.000 0.955 237 Q CA 0.010 55.191 55.803 -1.037 0.000 0.936 237 Q CB 0.508 28.613 28.738 -1.056 0.000 1.188 237 Q HN 0.627 nan 8.270 nan 0.000 0.420 238 F N 0.898 120.749 119.950 -0.166 0.000 2.283 238 F HA 0.121 4.649 4.527 0.002 0.000 0.190 238 F C 0.937 176.597 175.800 -0.234 0.000 1.255 238 F CA -0.324 57.567 58.000 -0.182 0.000 1.215 238 F CB -0.085 38.848 39.000 -0.111 0.000 1.703 238 F HN 0.587 nan 8.300 nan 0.000 0.386 239 D N 1.007 121.423 120.400 0.026 0.000 2.934 239 D HA 0.155 4.797 4.640 0.002 0.000 0.237 239 D C -1.129 175.029 176.300 -0.236 0.000 1.158 239 D CA 0.059 53.984 54.000 -0.123 0.000 0.971 239 D CB -1.314 39.424 40.800 -0.103 0.000 1.123 239 D HN 0.590 nan 8.370 nan 0.000 0.467 240 N N -2.488 116.034 118.700 -0.298 0.000 3.020 240 N HA 0.275 5.016 4.740 0.002 0.000 0.248 240 N C -0.857 174.486 175.510 -0.279 0.000 1.480 240 N CA -0.982 51.764 53.050 -0.507 0.000 0.874 240 N CB 0.942 38.680 38.487 -1.248 0.000 1.433 240 N HN -0.182 nan 8.380 nan 0.000 0.530 241 S N -0.758 114.805 115.700 -0.228 0.000 2.561 241 S HA 0.147 4.618 4.470 0.002 0.000 0.245 241 S C -0.491 174.277 174.600 0.280 0.000 1.001 241 S CA -0.547 57.685 58.200 0.053 0.000 1.002 241 S CB -0.425 62.799 63.200 0.040 0.000 0.805 241 S HN 0.509 nan 8.310 nan 0.000 0.458 242 W N 1.589 122.998 121.300 0.182 0.000 3.434 242 W HA 0.417 5.078 4.660 0.001 0.000 0.297 242 W C 1.764 178.458 176.519 0.292 0.000 1.295 242 W CA -1.221 56.237 57.345 0.187 0.000 1.731 242 W CB -1.554 28.007 29.460 0.168 0.000 1.070 242 W HN 0.424 nan 8.180 nan 0.000 0.726 243 A N 1.370 124.443 122.820 0.422 0.000 1.940 243 A HA -0.181 4.140 4.320 0.002 0.000 0.221 243 A C 2.326 179.957 177.584 0.079 0.000 1.190 243 A CA 2.983 55.146 52.037 0.210 0.000 0.647 243 A CB -0.839 18.138 19.000 -0.038 0.000 0.821 243 A HN 0.201 nan 8.150 nan 0.000 0.457 244 A N -0.911 121.932 122.820 0.039 0.000 1.930 244 A HA 0.186 4.508 4.320 0.002 0.000 0.217 244 A C 2.429 179.986 177.584 -0.044 0.000 1.175 244 A CA 1.835 53.846 52.037 -0.043 0.000 0.627 244 A CB -1.321 17.663 19.000 -0.027 0.000 0.815 244 A HN 0.792 nan 8.150 nan 0.000 0.443 245 G N -1.225 107.565 108.800 -0.018 0.000 2.418 245 G HA2 -0.145 3.816 3.960 0.002 0.000 0.217 245 G HA3 -0.145 3.816 3.960 0.002 0.000 0.217 245 G C 1.360 176.199 174.900 -0.102 0.000 1.158 245 G CA 1.025 46.036 45.100 -0.149 0.000 0.771 245 G HN 0.417 nan 8.290 nan 0.000 0.545 246 F N 1.737 121.732 119.950 0.075 0.000 2.102 246 F HA -0.067 4.461 4.527 0.002 0.000 0.298 246 F C 3.144 179.061 175.800 0.196 0.000 1.105 246 F CA 1.603 59.705 58.000 0.171 0.000 1.239 246 F CB -0.319 38.775 39.000 0.157 0.000 0.991 246 F HN 0.077 nan 8.300 nan 0.000 0.474 247 S N 0.023 115.855 115.700 0.219 0.000 2.356 247 S HA -0.206 4.265 4.470 0.002 0.000 0.223 247 S C 2.062 176.663 174.600 0.001 0.000 1.032 247 S CA 1.401 59.680 58.200 0.132 0.000 1.005 247 S CB -0.407 62.740 63.200 -0.089 0.000 0.867 247 S HN 0.297 nan 8.310 nan 0.000 0.449 248 M N 1.101 120.607 119.600 -0.156 0.000 2.159 248 M HA -0.099 4.382 4.480 0.002 0.000 0.263 248 M C 2.480 178.693 176.300 -0.146 0.000 1.063 248 M CA 1.372 56.497 55.300 -0.292 0.000 1.110 248 M CB -0.584 31.854 32.600 -0.270 0.000 1.374 248 M HN 0.406 nan 8.290 nan 0.000 0.411 249 A N 0.378 123.166 122.820 -0.052 0.000 1.902 249 A HA -0.028 4.294 4.320 0.002 0.000 0.217 249 A C 2.353 179.929 177.584 -0.012 0.000 1.181 249 A CA 1.871 53.908 52.037 -0.001 0.000 0.623 249 A CB -0.812 18.210 19.000 0.036 0.000 0.818 249 A HN 0.492 nan 8.150 nan 0.000 0.443 250 A N -0.515 122.320 122.820 0.025 0.000 1.929 250 A HA 0.094 4.415 4.320 0.002 0.000 0.216 250 A C 2.144 179.696 177.584 -0.054 0.000 1.176 250 A CA 1.270 53.236 52.037 -0.118 0.000 0.628 250 A CB -0.467 18.448 19.000 -0.142 0.000 0.816 250 A HN 0.454 nan 8.150 nan 0.000 0.444 251 L N -0.849 120.417 121.223 0.073 0.000 2.072 251 L HA -0.098 4.243 4.340 0.002 0.000 0.205 251 L C 2.487 179.380 176.870 0.038 0.000 1.079 251 L CA 0.880 55.792 54.840 0.121 0.000 0.752 251 L CB -0.472 41.631 42.059 0.073 0.000 0.906 251 L HN 0.337 nan 8.230 nan 0.000 0.436 252 L N -0.366 120.799 121.223 -0.096 0.000 2.093 252 L HA -0.169 4.173 4.340 0.002 0.000 0.208 252 L C 2.332 179.129 176.870 -0.122 0.000 1.085 252 L CA 0.755 55.452 54.840 -0.237 0.000 0.755 252 L CB -0.557 41.036 42.059 -0.775 0.000 0.904 252 L HN 0.322 nan 8.230 nan 0.000 0.435 253 N N 0.237 118.911 118.700 -0.043 0.000 2.166 253 N HA -0.153 4.588 4.740 0.002 0.000 0.186 253 N C 1.838 177.355 175.510 0.011 0.000 1.019 253 N CA 1.547 54.635 53.050 0.062 0.000 0.856 253 N CB -0.196 38.293 38.487 0.003 0.000 0.993 253 N HN 0.334 nan 8.380 nan 0.000 0.426 254 A N 0.326 123.139 122.820 -0.012 0.000 1.854 254 A HA -0.112 4.209 4.320 0.002 0.000 0.214 254 A C 2.360 179.981 177.584 0.062 0.000 1.192 254 A CA 2.294 54.353 52.037 0.038 0.000 0.611 254 A CB -1.146 17.944 19.000 0.149 0.000 0.832 254 A HN 0.491 nan 8.150 nan 0.000 0.442 255 T N -3.100 111.494 114.554 0.067 0.000 2.985 255 T HA 0.025 4.376 4.350 0.002 0.000 0.266 255 T C 1.518 176.251 174.700 0.054 0.000 1.076 255 T CA 1.189 63.326 62.100 0.062 0.000 1.135 255 T CB -0.065 68.842 68.868 0.066 0.000 0.890 255 T HN 0.256 nan 8.240 nan 0.000 0.480 256 K N 1.065 121.504 120.400 0.065 0.000 2.426 256 K HA 0.150 4.471 4.320 0.002 0.000 0.193 256 K C 0.631 177.277 176.600 0.077 0.000 1.028 256 K CA 0.056 56.397 56.287 0.089 0.000 1.047 256 K CB -0.348 32.254 32.500 0.170 0.000 0.821 256 K HN 0.375 nan 8.250 nan 0.000 0.513 257 N N 1.366 120.102 118.700 0.061 0.000 2.708 257 N HA -0.158 4.583 4.740 0.002 0.000 0.255 257 N C -1.043 174.492 175.510 0.043 0.000 1.046 257 N CA 1.056 54.130 53.050 0.041 0.000 0.715 257 N CB -0.989 37.517 38.487 0.031 0.000 0.895 257 N HN 0.315 nan 8.380 nan 0.000 0.545 258 T N -1.075 113.514 114.554 0.058 0.000 2.671 258 T HA 0.526 4.878 4.350 0.002 0.000 0.300 258 T C -0.712 174.015 174.700 0.046 0.000 1.238 258 T CA 0.204 62.336 62.100 0.053 0.000 1.020 258 T CB 0.860 69.773 68.868 0.076 0.000 1.503 258 T HN 0.218 nan 8.240 nan 0.000 0.497 259 D N -0.674 119.741 120.400 0.025 0.000 2.556 259 D HA 0.115 4.756 4.640 0.002 0.000 0.237 259 D C 1.327 177.629 176.300 0.003 0.000 1.296 259 D CA 0.553 54.559 54.000 0.011 0.000 0.807 259 D CB -0.394 40.397 40.800 -0.015 0.000 1.084 259 D HN 0.547 nan 8.370 nan 0.000 0.510 260 T N -2.909 111.627 114.554 -0.031 0.000 3.067 260 T HA 0.053 4.404 4.350 0.002 0.000 0.261 260 T C 0.560 175.153 174.700 -0.179 0.000 1.110 260 T CA 0.243 62.263 62.100 -0.133 0.000 1.113 260 T CB -0.640 68.088 68.868 -0.234 0.000 0.917 260 T HN 0.033 nan 8.240 nan 0.000 0.499 261 Y N 3.548 123.850 120.300 0.003 0.000 2.309 261 Y HA 0.463 5.015 4.550 0.002 0.000 0.327 261 Y C 0.645 176.529 175.900 -0.027 0.000 1.172 261 Y CA -0.860 57.244 58.100 0.006 0.000 1.280 261 Y CB 0.626 39.105 38.460 0.032 0.000 1.234 261 Y HN 0.471 nan 8.280 nan 0.000 0.512 262 N N -0.623 118.134 118.700 0.094 0.000 2.484 262 N HA 0.540 5.281 4.740 0.002 0.000 0.269 262 N C -0.218 175.208 175.510 -0.140 0.000 1.237 262 N CA -0.448 52.596 53.050 -0.009 0.000 0.838 262 N CB 1.122 39.612 38.487 0.006 0.000 1.593 262 N HN 0.524 nan 8.380 nan 0.000 0.485 263 A N 0.193 122.812 122.820 -0.334 0.000 1.892 263 A HA -0.324 3.997 4.320 0.002 0.000 0.218 263 A C 1.893 179.141 177.584 -0.560 0.000 1.188 263 A CA 2.047 53.751 52.037 -0.555 0.000 0.631 263 A CB -1.506 16.718 19.000 -1.292 0.000 0.822 263 A HN 0.921 nan 8.150 nan 0.000 0.447 264 H N 0.120 118.880 119.070 -0.516 0.000 2.319 264 H HA -0.158 4.399 4.556 0.002 0.000 0.299 264 H C 1.387 176.409 175.328 -0.510 0.000 1.092 264 H CA 2.126 57.752 56.048 -0.705 0.000 1.302 264 H CB -0.292 29.329 29.762 -0.234 0.000 1.373 264 H HN 0.406 nan 8.280 nan 0.000 0.497 265 D N 0.522 120.824 120.400 -0.163 0.000 2.144 265 D HA -0.077 4.564 4.640 0.002 0.000 0.200 265 D C 2.601 178.759 176.300 -0.238 0.000 0.978 265 D CA 0.787 54.716 54.000 -0.119 0.000 0.833 265 D CB -0.201 40.601 40.800 0.004 0.000 0.961 265 D HN 0.465 nan 8.370 nan 0.000 0.470 266 I N 0.465 120.850 120.570 -0.309 0.000 2.179 266 I HA -0.247 3.924 4.170 0.002 0.000 0.242 266 I C 2.214 178.053 176.117 -0.462 0.000 1.088 266 I CA 0.787 61.818 61.300 -0.448 0.000 1.357 266 I CB -0.168 37.492 38.000 -0.567 0.000 1.051 266 I HN -0.010 nan 8.210 nan 0.000 0.409 267 M N 0.058 119.317 119.600 -0.568 0.000 2.159 267 M HA -0.200 4.282 4.480 0.002 0.000 0.263 267 M C 2.366 178.464 176.300 -0.337 0.000 1.063 267 M CA 1.600 56.587 55.300 -0.521 0.000 1.110 267 M CB -1.478 30.488 32.600 -1.055 0.000 1.374 267 M HN 0.157 nan 8.290 nan 0.000 0.411 268 R N 0.565 120.783 120.500 -0.470 0.000 2.096 268 R HA -0.058 4.283 4.340 0.002 0.000 0.235 268 R C 1.910 178.132 176.300 -0.130 0.000 1.127 268 R CA 2.031 57.959 56.100 -0.286 0.000 0.968 268 R CB -1.115 28.982 30.300 -0.339 0.000 0.861 268 R HN 0.321 nan 8.270 nan 0.000 0.440 269 T N 0.867 115.343 114.554 -0.131 0.000 2.821 269 T HA -0.011 4.340 4.350 0.002 0.000 0.267 269 T C 1.575 176.236 174.700 -0.065 0.000 1.046 269 T CA 1.370 63.443 62.100 -0.046 0.000 1.139 269 T CB -0.086 68.810 68.868 0.046 0.000 0.871 269 T HN 0.159 nan 8.240 nan 0.000 0.454 270 L N -0.912 120.234 121.223 -0.128 0.000 2.313 270 L HA 0.076 4.417 4.340 0.002 0.000 0.214 270 L C 0.286 176.853 176.870 -0.506 0.000 1.119 270 L CA 0.957 55.647 54.840 -0.249 0.000 0.809 270 L CB -0.001 41.922 42.059 -0.226 0.000 0.933 270 L HN 0.285 nan 8.230 nan 0.000 0.449 271 Y N -0.868 119.392 120.300 -0.067 0.000 2.470 271 Y HA 0.235 4.786 4.550 0.002 0.000 0.352 271 Y C -1.536 174.341 175.900 -0.039 0.000 0.967 271 Y CA -2.013 56.066 58.100 -0.035 0.000 1.121 271 Y CB 0.165 38.603 38.460 -0.037 0.000 1.149 271 Y HN -0.058 nan 8.280 nan 0.000 0.641 272 P HA -0.173 nan 4.420 nan 0.000 0.219 272 P C 0.439 177.767 177.300 0.046 0.000 1.146 272 P CA 1.603 64.718 63.100 0.025 0.000 0.808 272 P CB 0.557 32.259 31.700 0.003 0.000 0.779 273 E N -0.768 119.472 120.200 0.067 0.000 2.481 273 E HA 0.112 4.463 4.350 0.002 0.000 0.198 273 E C 0.241 176.890 176.600 0.081 0.000 1.027 273 E CA -0.222 56.217 56.400 0.066 0.000 0.900 273 E CB 0.473 30.209 29.700 0.060 0.000 0.993 273 E HN 0.056 nan 8.360 nan 0.000 0.482 274 V N 2.798 122.778 119.914 0.110 0.000 2.637 274 V HA -0.023 4.099 4.120 0.002 0.000 0.296 274 V C 0.727 176.865 176.094 0.074 0.000 1.046 274 V CA -0.326 62.031 62.300 0.095 0.000 1.066 274 V CB 1.231 33.116 31.823 0.103 0.000 0.968 274 V HN 0.232 nan 8.190 nan 0.000 0.483 275 S N 2.799 118.538 115.700 0.064 0.000 2.573 275 S HA 0.032 4.503 4.470 0.002 0.000 0.277 275 S C 1.015 175.664 174.600 0.083 0.000 1.346 275 S CA 0.088 58.327 58.200 0.064 0.000 1.034 275 S CB 0.755 63.987 63.200 0.053 0.000 0.879 275 S HN 0.789 nan 8.310 nan 0.000 0.528 276 E N 0.833 121.089 120.200 0.094 0.000 2.153 276 E HA -0.204 4.148 4.350 0.002 0.000 0.194 276 E C 2.125 178.805 176.600 0.133 0.000 0.988 276 E CA 1.780 58.261 56.400 0.135 0.000 0.811 276 E CB -0.268 29.511 29.700 0.132 0.000 0.746 276 E HN 0.865 nan 8.360 nan 0.000 0.466 277 Q N -0.198 119.655 119.800 0.089 0.000 2.123 277 Q HA -0.139 4.202 4.340 0.002 0.000 0.199 277 Q C 0.873 176.911 176.000 0.064 0.000 0.966 277 Q CA 1.647 57.491 55.803 0.068 0.000 0.845 277 Q CB 0.108 28.873 28.738 0.044 0.000 0.907 277 Q HN 0.201 nan 8.270 nan 0.000 0.439 278 D N 0.113 120.550 120.400 0.062 0.000 2.348 278 D HA -0.049 4.592 4.640 0.002 0.000 0.211 278 D C 1.651 177.989 176.300 0.064 0.000 0.998 278 D CA 0.083 54.110 54.000 0.045 0.000 0.873 278 D CB 0.217 41.035 40.800 0.031 0.000 0.925 278 D HN 0.220 nan 8.370 nan 0.000 0.524 279 L N 1.406 122.706 121.223 0.128 0.000 2.042 279 L HA -0.062 4.279 4.340 0.002 0.000 0.210 279 L C -0.949 176.181 176.870 0.433 0.000 1.076 279 L CA 1.924 56.890 54.840 0.209 0.000 0.749 279 L CB -1.209 40.991 42.059 0.236 0.000 0.893 279 L HN -0.064 nan 8.230 nan 0.000 0.432 280 P HA -0.133 nan 4.420 nan 0.000 0.217 280 P C 0.643 177.878 177.300 -0.108 0.000 1.148 280 P CA 1.380 64.416 63.100 -0.107 0.000 0.828 280 P CB -0.120 31.452 31.700 -0.213 0.000 0.783 281 N N -1.866 116.828 118.700 -0.010 0.000 2.383 281 N HA 0.011 4.752 4.740 0.002 0.000 0.192 281 N C -0.314 175.170 175.510 -0.044 0.000 1.141 281 N CA 0.200 53.225 53.050 -0.042 0.000 0.851 281 N CB -0.502 37.958 38.487 -0.045 0.000 0.976 281 N HN 0.155 nan 8.380 nan 0.000 0.465 282 C N 1.336 120.622 119.300 -0.024 0.000 2.369 282 C HA 0.730 5.191 4.460 0.002 0.000 0.358 282 C C 1.191 176.148 174.990 -0.053 0.000 1.274 282 C CA -0.972 57.889 59.018 -0.262 0.000 1.935 282 C CB -0.027 27.265 27.740 -0.748 0.000 2.431 282 C HN 0.372 nan 8.230 nan 0.000 0.545 283 A N 3.415 126.183 122.820 -0.085 0.000 2.580 283 A HA 0.897 5.218 4.320 0.002 0.000 0.275 283 A C -0.061 177.541 177.584 0.030 0.000 1.321 283 A CA -0.284 51.756 52.037 0.005 0.000 0.924 283 A CB 0.430 19.401 19.000 -0.050 0.000 1.512 283 A HN 0.729 nan 8.150 nan 0.000 0.492 284 T N 0.380 114.934 114.554 0.001 0.000 2.824 284 T HA 0.578 4.929 4.350 0.002 0.000 0.282 284 T C -0.964 173.706 174.700 -0.050 0.000 0.993 284 T CA 0.027 62.163 62.100 0.060 0.000 0.967 284 T CB 0.554 69.469 68.868 0.079 0.000 0.960 284 T HN 0.302 nan 8.240 nan 0.000 0.441 285 F N 2.816 122.841 119.950 0.124 0.000 2.371 285 F HA 0.336 4.864 4.527 0.002 0.000 0.329 285 F C -1.264 174.573 175.800 0.063 0.000 1.107 285 F CA -2.043 56.008 58.000 0.086 0.000 1.137 285 F CB 0.652 39.693 39.000 0.069 0.000 1.214 285 F HN 0.411 nan 8.300 nan 0.000 0.536 286 P HA -0.183 nan 4.420 nan 0.000 0.216 286 P C 0.998 178.372 177.300 0.124 0.000 1.153 286 P CA 1.527 64.710 63.100 0.139 0.000 0.858 286 P CB 0.189 31.921 31.700 0.052 0.000 0.789 287 N N -1.019 117.753 118.700 0.119 0.000 2.309 287 N HA -0.117 4.624 4.740 0.002 0.000 0.182 287 N C 1.691 177.253 175.510 0.086 0.000 1.018 287 N CA 0.978 54.067 53.050 0.066 0.000 0.876 287 N CB -0.558 37.936 38.487 0.012 0.000 0.972 287 N HN 0.348 nan 8.380 nan 0.000 0.434 288 Q N -0.176 119.704 119.800 0.134 0.000 2.172 288 Q HA 0.064 4.406 4.340 0.002 0.000 0.200 288 Q C 1.881 177.979 176.000 0.163 0.000 0.964 288 Q CA 0.910 56.788 55.803 0.125 0.000 0.855 288 Q CB -0.064 28.749 28.738 0.126 0.000 0.918 288 Q HN 0.430 nan 8.270 nan 0.000 0.444 289 M N -0.117 119.586 119.600 0.173 0.000 2.132 289 M HA -0.151 4.331 4.480 0.002 0.000 0.263 289 M C 1.999 178.455 176.300 0.260 0.000 1.065 289 M CA 1.404 56.843 55.300 0.231 0.000 1.122 289 M CB -0.245 32.482 32.600 0.212 0.000 1.365 289 M HN 0.182 nan 8.290 nan 0.000 0.411 290 I N -0.044 120.617 120.570 0.152 0.000 2.202 290 I HA -0.222 3.950 4.170 0.002 0.000 0.242 290 I C 2.549 178.683 176.117 0.029 0.000 1.091 290 I CA 1.056 62.391 61.300 0.059 0.000 1.368 290 I CB -0.348 37.663 38.000 0.019 0.000 1.058 290 I HN 0.222 nan 8.210 nan 0.000 0.410 291 E N 0.098 120.329 120.200 0.052 0.000 2.077 291 E HA -0.262 4.089 4.350 0.002 0.000 0.193 291 E C 2.021 178.647 176.600 0.043 0.000 0.989 291 E CA 1.422 57.838 56.400 0.027 0.000 0.800 291 E CB -0.546 29.171 29.700 0.029 0.000 0.746 291 E HN 0.527 nan 8.360 nan 0.000 0.452 292 Y N 1.306 121.624 120.300 0.030 0.000 2.145 292 Y HA -0.127 4.424 4.550 0.002 0.000 0.286 292 Y C 2.363 178.303 175.900 0.066 0.000 1.145 292 Y CA 1.942 60.071 58.100 0.048 0.000 1.148 292 Y CB -0.626 37.873 38.460 0.065 0.000 0.981 292 Y HN 0.042 nan 8.280 nan 0.000 0.507 293 G N 0.140 108.991 108.800 0.084 0.000 2.418 293 G HA2 -0.261 3.700 3.960 0.002 0.000 0.217 293 G HA3 -0.261 3.700 3.960 0.002 0.000 0.217 293 G C 1.699 176.480 174.900 -0.197 0.000 1.158 293 G CA 0.988 46.051 45.100 -0.061 0.000 0.771 293 G HN 0.371 nan 8.290 nan 0.000 0.545 294 K N 0.891 121.193 120.400 -0.164 0.000 2.057 294 K HA -0.113 4.208 4.320 0.002 0.000 0.207 294 K C 2.964 179.471 176.600 -0.155 0.000 1.049 294 K CA 1.527 57.724 56.287 -0.150 0.000 0.931 294 K CB -0.247 32.182 32.500 -0.117 0.000 0.714 294 K HN 0.465 nan 8.250 nan 0.000 0.440 295 S N 0.949 116.531 115.700 -0.196 0.000 2.440 295 S HA -0.139 4.332 4.470 0.002 0.000 0.238 295 S C 1.545 176.018 174.600 -0.212 0.000 1.010 295 S CA 0.960 59.039 58.200 -0.201 0.000 0.972 295 S CB -0.024 63.037 63.200 -0.231 0.000 0.774 295 S HN 0.199 nan 8.310 nan 0.000 0.501 296 Q N 0.549 120.194 119.800 -0.259 0.000 2.220 296 Q HA 0.331 4.673 4.340 0.002 0.000 0.205 296 Q C 1.091 177.043 176.000 -0.080 0.000 0.865 296 Q CA 0.521 56.234 55.803 -0.149 0.000 0.960 296 Q CB 0.272 28.907 28.738 -0.173 0.000 1.097 296 Q HN 0.783 nan 8.270 nan 0.000 0.493 297 G N 1.935 110.678 108.800 -0.094 0.000 2.171 297 G HA2 -0.202 3.759 3.960 0.002 0.000 0.238 297 G HA3 -0.202 3.759 3.960 0.002 0.000 0.238 297 G C -0.289 174.563 174.900 -0.078 0.000 1.039 297 G CA -0.314 44.745 45.100 -0.068 0.000 0.759 297 G HN 0.037 nan 8.290 nan 0.000 0.501 298 R N 0.239 120.665 120.500 -0.122 0.000 2.476 298 R HA 0.371 4.712 4.340 0.002 0.000 0.305 298 R C -1.148 175.034 176.300 -0.197 0.000 0.965 298 R CA -1.056 54.949 56.100 -0.159 0.000 0.867 298 R CB 1.458 31.626 30.300 -0.219 0.000 1.176 298 R HN 0.185 nan 8.270 nan 0.000 0.447 299 D N 3.829 124.136 120.400 -0.156 0.000 2.508 299 D HA 0.103 4.744 4.640 0.002 0.000 0.224 299 D C 0.141 176.267 176.300 -0.290 0.000 1.171 299 D CA -0.265 53.627 54.000 -0.179 0.000 1.006 299 D CB 0.209 40.979 40.800 -0.049 0.000 1.073 299 D HN 0.283 nan 8.370 nan 0.000 0.513 300 I N 3.539 123.883 120.570 -0.378 0.000 2.588 300 I HA 0.116 4.288 4.170 0.002 0.000 0.283 300 I C 0.646 176.487 176.117 -0.461 0.000 1.119 300 I CA 0.099 61.171 61.300 -0.380 0.000 1.419 300 I CB 0.404 38.183 38.000 -0.368 0.000 1.394 300 I HN 0.324 nan 8.210 nan 0.000 0.562 301 H N 5.089 124.147 119.070 -0.019 0.000 2.679 301 H HA 0.237 4.794 4.556 0.002 0.000 0.360 301 H C -1.119 174.278 175.328 0.115 0.000 1.105 301 H CA -0.551 55.525 56.048 0.046 0.000 1.196 301 H CB 2.230 32.002 29.762 0.016 0.000 1.636 301 H HN 0.488 nan 8.280 nan 0.000 0.531 302 Y N 2.075 122.457 120.300 0.137 0.000 2.299 302 Y HA 0.220 4.771 4.550 0.003 0.000 0.326 302 Y C -0.203 175.763 175.900 0.110 0.000 1.164 302 Y CA -0.205 57.965 58.100 0.116 0.000 1.234 302 Y CB 0.986 39.510 38.460 0.107 0.000 1.219 302 Y HN 0.550 nan 8.280 nan 0.000 0.497 303 Q N 5.493 124.889 119.800 -0.674 0.000 2.292 303 Q HA 0.234 4.575 4.340 0.002 0.000 0.270 303 Q C -1.302 174.204 176.000 -0.825 0.000 1.024 303 Q CA -0.762 54.706 55.803 -0.558 0.000 0.768 303 Q CB 1.350 29.944 28.738 -0.241 0.000 1.250 303 Q HN 0.860 nan 8.270 nan 0.000 0.447 304 E N 2.649 122.501 120.200 -0.580 0.000 2.383 304 E HA 0.449 4.800 4.350 0.002 0.000 0.264 304 E C 0.142 176.646 176.600 -0.160 0.000 1.050 304 E CA 0.987 57.227 56.400 -0.266 0.000 0.896 304 E CB 0.536 30.248 29.700 0.020 0.000 0.982 304 E HN 0.901 nan 8.360 nan 0.000 0.424 305 G N 1.183 109.935 108.800 -0.081 0.000 2.698 305 G HA2 -0.230 3.731 3.960 0.002 0.000 0.225 305 G HA3 -0.230 3.731 3.960 0.002 0.000 0.225 305 G C -0.783 173.903 174.900 -0.356 0.000 1.345 305 G CA -0.409 44.604 45.100 -0.144 0.000 0.871 305 G HN 0.595 nan 8.290 nan 0.000 0.540 306 V N 3.248 122.857 119.914 -0.509 0.000 2.465 306 V HA 0.516 4.637 4.120 0.002 0.000 0.279 306 V C -1.004 174.748 176.094 -0.570 0.000 1.045 306 V CA -0.539 61.192 62.300 -0.948 0.000 0.938 306 V CB 1.287 32.560 31.823 -0.917 0.000 0.986 306 V HN 0.794 nan 8.190 nan 0.000 0.467 307 P HA 0.159 nan 4.420 nan 0.000 0.271 307 P C -0.083 177.097 177.300 -0.199 0.000 1.218 307 P CA -0.130 62.827 63.100 -0.239 0.000 0.780 307 P CB 0.847 32.479 31.700 -0.114 0.000 0.901 308 S N 1.997 117.631 115.700 -0.110 0.000 2.584 308 S HA -0.049 4.422 4.470 0.002 0.000 0.270 308 S C 1.208 175.824 174.600 0.027 0.000 1.346 308 S CA -0.286 57.891 58.200 -0.040 0.000 1.018 308 S CB 0.015 63.206 63.200 -0.014 0.000 0.899 308 S HN 0.542 nan 8.310 nan 0.000 0.542 309 Y N 2.668 122.938 120.300 -0.049 0.000 2.128 309 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 309 Y C 2.054 177.956 175.900 0.003 0.000 1.154 309 Y CA 2.485 60.580 58.100 -0.009 0.000 1.149 309 Y CB -0.590 37.869 38.460 -0.001 0.000 0.976 309 Y HN 0.715 nan 8.280 nan 0.000 0.505 310 N N 0.322 119.105 118.700 0.138 0.000 2.166 310 N HA -0.216 4.526 4.740 0.002 0.000 0.186 310 N C 1.858 177.349 175.510 -0.032 0.000 1.019 310 N CA 1.587 54.661 53.050 0.040 0.000 0.856 310 N CB -0.572 37.956 38.487 0.069 0.000 0.993 310 N HN 0.624 nan 8.380 nan 0.000 0.426 311 Q N 0.646 120.430 119.800 -0.027 0.000 2.079 311 Q HA -0.040 4.302 4.340 0.002 0.000 0.200 311 Q C 1.699 177.672 176.000 -0.045 0.000 0.974 311 Q CA 1.013 56.795 55.803 -0.034 0.000 0.840 311 Q CB 0.175 28.892 28.738 -0.035 0.000 0.898 311 Q HN 0.081 nan 8.270 nan 0.000 0.430 312 V N 1.293 121.169 119.914 -0.064 0.000 2.407 312 V HA -0.254 3.867 4.120 0.002 0.000 0.248 312 V C 1.849 177.882 176.094 -0.101 0.000 1.055 312 V CA 2.176 64.438 62.300 -0.063 0.000 1.049 312 V CB -0.700 31.090 31.823 -0.055 0.000 0.662 312 V HN 0.506 nan 8.190 nan 0.000 0.455 313 D N -0.562 119.731 120.400 -0.178 0.000 2.097 313 D HA -0.199 4.443 4.640 0.002 0.000 0.195 313 D C 2.272 178.540 176.300 -0.053 0.000 0.989 313 D CA 1.428 55.338 54.000 -0.150 0.000 0.827 313 D CB -0.008 40.660 40.800 -0.219 0.000 0.966 313 D HN 0.531 nan 8.370 nan 0.000 0.456 314 Q N -0.247 119.526 119.800 -0.044 0.000 2.046 314 Q HA -0.098 4.244 4.340 0.002 0.000 0.200 314 Q C 2.556 178.550 176.000 -0.009 0.000 0.975 314 Q CA 0.919 56.711 55.803 -0.018 0.000 0.836 314 Q CB -0.149 28.579 28.738 -0.017 0.000 0.896 314 Q HN 0.372 nan 8.270 nan 0.000 0.428 315 L N 0.255 121.472 121.223 -0.011 0.000 2.042 315 L HA -0.210 4.131 4.340 0.002 0.000 0.210 315 L C 2.448 179.324 176.870 0.009 0.000 1.076 315 L CA 1.306 56.149 54.840 0.004 0.000 0.749 315 L CB -0.648 41.419 42.059 0.014 0.000 0.893 315 L HN 0.270 nan 8.230 nan 0.000 0.432 316 T N -0.806 113.746 114.554 -0.003 0.000 2.777 316 T HA -0.161 4.190 4.350 0.002 0.000 0.266 316 T C 1.910 176.612 174.700 0.004 0.000 1.040 316 T CA 1.124 63.222 62.100 -0.003 0.000 1.141 316 T CB -0.053 68.799 68.868 -0.027 0.000 0.868 316 T HN 0.250 nan 8.240 nan 0.000 0.444 317 K N 0.819 121.221 120.400 0.005 0.000 2.211 317 K HA -0.055 4.266 4.320 0.002 0.000 0.203 317 K C 1.209 177.818 176.600 0.015 0.000 1.050 317 K CA 0.982 57.277 56.287 0.014 0.000 0.945 317 K CB 0.051 32.564 32.500 0.021 0.000 0.732 317 K HN 0.194 nan 8.250 nan 0.000 0.451 318 D N 0.374 120.782 120.400 0.013 0.000 2.328 318 D HA -0.010 4.631 4.640 0.002 0.000 0.226 318 D C -0.466 175.847 176.300 0.021 0.000 1.066 318 D CA 0.219 54.228 54.000 0.015 0.000 0.861 318 D CB -0.170 40.636 40.800 0.011 0.000 0.912 318 D HN 0.066 nan 8.370 nan 0.000 0.521 319 N N -0.314 118.402 118.700 0.025 0.000 2.725 319 N HA -0.166 4.575 4.740 0.002 0.000 0.251 319 N C -1.357 174.179 175.510 0.044 0.000 1.031 319 N CA 0.244 53.316 53.050 0.036 0.000 0.720 319 N CB -0.671 37.837 38.487 0.035 0.000 0.930 319 N HN -0.048 nan 8.380 nan 0.000 0.543 320 V N 0.009 119.950 119.914 0.045 0.000 2.417 320 V HA 0.720 4.842 4.120 0.002 0.000 0.291 320 V C 1.194 177.339 176.094 0.085 0.000 1.024 320 V CA -0.344 61.989 62.300 0.055 0.000 0.861 320 V CB 1.754 33.600 31.823 0.038 0.000 0.985 320 V HN 0.318 nan 8.190 nan 0.000 0.436 321 G N 4.518 113.398 108.800 0.134 0.000 2.420 321 G HA2 0.688 4.650 3.960 0.002 0.000 0.284 321 G HA3 0.688 4.650 3.960 0.002 0.000 0.284 321 G C -0.803 174.239 174.900 0.236 0.000 1.177 321 G CA -0.381 44.830 45.100 0.185 0.000 0.841 321 G HN 0.621 nan 8.290 nan 0.000 0.527 322 I N 1.230 121.909 120.570 0.182 0.000 2.466 322 I HA 0.327 4.498 4.170 0.002 0.000 0.289 322 I C -0.097 176.080 176.117 0.100 0.000 1.026 322 I CA -0.528 60.881 61.300 0.180 0.000 1.078 322 I CB 2.307 40.395 38.000 0.146 0.000 1.249 322 I HN 0.395 nan 8.210 nan 0.000 0.429 323 M N 7.073 126.729 119.600 0.094 0.000 2.238 323 M HA 0.567 5.048 4.480 0.002 0.000 0.350 323 M C -1.057 175.168 176.300 -0.124 0.000 1.138 323 M CA -0.413 54.845 55.300 -0.070 0.000 1.040 323 M CB 1.162 33.680 32.600 -0.137 0.000 1.639 323 M HN 0.458 nan 8.290 nan 0.000 0.451 324 I N 5.953 126.313 120.570 -0.350 0.000 2.441 324 I HA 0.194 4.365 4.170 0.002 0.000 0.287 324 I C -0.669 175.147 176.117 -0.502 0.000 1.049 324 I CA -0.401 60.509 61.300 -0.650 0.000 1.381 324 I CB 0.613 37.899 38.000 -1.190 0.000 1.409 324 I HN 0.612 nan 8.210 nan 0.000 0.523 325 L N 6.581 127.540 121.223 -0.440 0.000 2.287 325 L HA 0.693 5.034 4.340 0.002 0.000 0.287 325 L C 0.039 176.584 176.870 -0.542 0.000 1.022 325 L CA -0.418 54.157 54.840 -0.442 0.000 0.814 325 L CB 1.412 43.183 42.059 -0.479 0.000 1.217 325 L HN 0.674 nan 8.230 nan 0.000 0.420 326 A N 3.897 126.588 122.820 -0.215 0.000 2.380 326 A HA 0.765 5.086 4.320 0.002 0.000 0.315 326 A C -1.029 176.807 177.584 0.419 0.000 1.101 326 A CA -0.525 51.554 52.037 0.070 0.000 0.771 326 A CB 2.298 21.246 19.000 -0.087 0.000 1.287 326 A HN 0.704 nan 8.150 nan 0.000 0.436 327 Q N 0.651 120.739 119.800 0.481 0.000 2.315 327 Q HA 0.539 4.880 4.340 0.002 0.000 0.273 327 Q C -0.311 175.755 176.000 0.109 0.000 1.053 327 Q CA -0.498 55.477 55.803 0.286 0.000 0.817 327 Q CB 1.920 30.644 28.738 -0.023 0.000 1.326 327 Q HN 1.065 nan 8.270 nan 0.000 0.423 328 S N 1.065 116.686 115.700 -0.131 0.000 2.608 328 S HA 0.470 4.941 4.470 0.002 0.000 0.261 328 S C -0.095 174.450 174.600 -0.092 0.000 1.314 328 S CA -0.602 57.394 58.200 -0.340 0.000 0.992 328 S CB 1.073 63.963 63.200 -0.517 0.000 0.935 328 S HN 0.403 nan 8.310 nan 0.000 0.564 329 V N 2.037 121.910 119.914 -0.067 0.000 2.370 329 V HA 0.447 4.568 4.120 0.002 0.000 0.283 329 V C 0.582 176.691 176.094 0.025 0.000 1.023 329 V CA -0.639 61.669 62.300 0.014 0.000 0.857 329 V CB 1.094 32.923 31.823 0.010 0.000 0.985 329 V HN 1.025 nan 8.190 nan 0.000 0.443 330 S N 3.718 119.458 115.700 0.067 0.000 2.572 330 S HA 0.157 4.628 4.470 0.002 0.000 0.279 330 S C 0.661 175.264 174.600 0.005 0.000 1.341 330 S CA -0.182 58.029 58.200 0.019 0.000 1.043 330 S CB 0.889 64.074 63.200 -0.026 0.000 0.887 330 S HN 0.722 nan 8.310 nan 0.000 0.516 331 Q N 2.207 122.003 119.800 -0.008 0.000 2.217 331 Q HA 0.343 4.684 4.340 0.002 0.000 0.217 331 Q C -0.128 175.866 176.000 -0.011 0.000 0.844 331 Q CA 0.094 55.894 55.803 -0.005 0.000 0.957 331 Q CB 0.175 28.911 28.738 -0.002 0.000 1.127 331 Q HN 0.749 nan 8.270 nan 0.000 0.503 332 N N -0.549 118.139 118.700 -0.020 0.000 2.859 332 N HA 0.128 4.869 4.740 0.002 0.000 0.250 332 N C -2.563 172.924 175.510 -0.039 0.000 1.341 332 N CA -1.164 51.871 53.050 -0.024 0.000 0.881 332 N CB 1.935 40.410 38.487 -0.020 0.000 1.516 332 N HN -0.352 nan 8.380 nan 0.000 0.503 333 P HA 0.035 nan 4.420 nan 0.000 0.220 333 P C 0.517 177.784 177.300 -0.055 0.000 1.148 333 P CA 1.094 64.164 63.100 -0.048 0.000 0.803 333 P CB 0.237 31.916 31.700 -0.034 0.000 0.782 334 N N -0.796 117.879 118.700 -0.042 0.000 2.336 334 N HA -0.037 4.704 4.740 0.002 0.000 0.189 334 N C 0.058 175.542 175.510 -0.043 0.000 1.113 334 N CA 0.496 53.523 53.050 -0.039 0.000 0.858 334 N CB -0.102 38.369 38.487 -0.027 0.000 0.970 334 N HN 0.147 nan 8.380 nan 0.000 0.471 335 D N 2.265 122.635 120.400 -0.051 0.000 2.479 335 D HA 0.142 4.783 4.640 0.002 0.000 0.218 335 D C -2.411 173.846 176.300 -0.071 0.000 1.131 335 D CA -2.187 51.785 54.000 -0.047 0.000 0.916 335 D CB 0.903 41.682 40.800 -0.035 0.000 1.022 335 D HN 0.056 nan 8.370 nan 0.000 0.515 336 P HA 0.049 nan 4.420 nan 0.000 0.271 336 P C 0.087 177.378 177.300 -0.016 0.000 1.233 336 P CA -0.174 62.873 63.100 -0.088 0.000 0.764 336 P CB 0.113 31.789 31.700 -0.040 0.000 0.825 337 H N 2.919 121.976 119.070 -0.021 0.000 2.790 337 H HA 0.340 4.898 4.556 0.002 0.000 0.358 337 H C -0.460 174.869 175.328 0.000 0.000 1.103 337 H CA -0.861 55.169 56.048 -0.030 0.000 1.426 337 H CB 0.426 30.166 29.762 -0.036 0.000 1.424 337 H HN 0.312 nan 8.280 nan 0.000 0.599 338 L N 2.219 123.538 121.223 0.160 0.000 2.334 338 L HA 0.435 4.777 4.340 0.002 0.000 0.276 338 L C 0.735 177.761 176.870 0.259 0.000 1.014 338 L CA -0.932 54.015 54.840 0.178 0.000 0.815 338 L CB 2.012 44.173 42.059 0.169 0.000 1.268 338 L HN 0.839 nan 8.230 nan 0.000 0.428 339 G N -0.363 108.588 108.800 0.252 0.000 2.389 339 G HA2 0.539 4.500 3.960 0.002 0.000 0.328 339 G HA3 0.539 4.500 3.960 0.002 0.000 0.328 339 G C -1.635 173.445 174.900 0.300 0.000 1.133 339 G CA -0.043 45.222 45.100 0.275 0.000 0.891 339 G HN 0.622 nan 8.290 nan 0.000 0.485 340 H N -0.260 118.832 119.070 0.036 0.000 2.985 340 H HA 0.745 5.302 4.556 0.002 0.000 0.360 340 H C -0.819 174.358 175.328 -0.253 0.000 1.221 340 H CA -0.004 55.922 56.048 -0.202 0.000 1.121 340 H CB 2.103 31.497 29.762 -0.612 0.000 1.854 340 H HN 0.775 nan 8.280 nan 0.000 0.551 341 A N 2.721 125.066 122.820 -0.791 0.000 2.393 341 A HA 0.721 5.042 4.320 0.002 0.000 0.306 341 A C -1.734 175.337 177.584 -0.855 0.000 1.050 341 A CA -0.454 51.194 52.037 -0.648 0.000 0.724 341 A CB 0.803 19.602 19.000 -0.335 0.000 1.248 341 A HN 0.422 nan 8.150 nan 0.000 0.424 342 L N 0.366 121.203 121.223 -0.643 0.000 2.322 342 L HA 0.886 5.228 4.340 0.002 0.000 0.252 342 L C 0.209 176.884 176.870 -0.324 0.000 1.055 342 L CA -0.460 54.044 54.840 -0.560 0.000 0.849 342 L CB 1.923 43.627 42.059 -0.592 0.000 1.446 342 L HN 0.864 nan 8.230 nan 0.000 0.416 343 A N 0.166 122.911 122.820 -0.124 0.000 2.318 343 A HA 0.757 5.078 4.320 0.002 0.000 0.324 343 A C -0.727 176.848 177.584 -0.015 0.000 1.170 343 A CA -0.640 51.410 52.037 0.022 0.000 0.810 343 A CB 1.002 20.211 19.000 0.348 0.000 1.198 343 A HN 0.378 nan 8.150 nan 0.000 0.484 344 V N 3.181 123.060 119.914 -0.058 0.000 2.637 344 V HA 0.100 4.222 4.120 0.002 0.000 0.296 344 V C 1.037 177.046 176.094 -0.142 0.000 1.046 344 V CA 0.222 62.502 62.300 -0.033 0.000 1.066 344 V CB 1.246 33.098 31.823 0.048 0.000 0.968 344 V HN 0.726 nan 8.190 nan 0.000 0.483 345 V N 2.874 122.662 119.914 -0.210 0.000 3.455 345 V HA 0.564 4.685 4.120 0.002 0.000 0.250 345 V C 1.003 176.965 176.094 -0.219 0.000 1.230 345 V CA 1.218 63.252 62.300 -0.443 0.000 1.105 345 V CB 0.130 31.561 31.823 -0.654 0.000 0.850 345 V HN 1.141 nan 8.190 nan 0.000 0.461 346 G N 0.726 109.464 108.800 -0.103 0.000 2.513 346 G HA2 0.200 4.161 3.960 0.002 0.000 0.182 346 G HA3 0.200 4.161 3.960 0.002 0.000 0.182 346 G C -1.882 173.000 174.900 -0.030 0.000 1.190 346 G CA 0.079 45.136 45.100 -0.071 0.000 0.987 346 G HN 0.405 nan 8.290 nan 0.000 0.479 347 N N -0.173 118.498 118.700 -0.048 0.000 2.823 347 N HA 0.755 5.496 4.740 0.002 0.000 0.251 347 N C -0.815 174.738 175.510 0.071 0.000 1.392 347 N CA 0.035 53.090 53.050 0.009 0.000 0.864 347 N CB 1.763 40.125 38.487 -0.209 0.000 1.481 347 N HN 1.960 nan 8.380 nan 0.000 0.508 348 A N 0.025 123.007 122.820 0.271 0.000 2.606 348 A HA 0.607 4.929 4.320 0.002 0.000 0.293 348 A C -1.501 176.335 177.584 0.420 0.000 1.082 348 A CA -0.836 51.365 52.037 0.273 0.000 0.685 348 A CB 1.765 20.837 19.000 0.119 0.000 1.284 348 A HN 0.703 nan 8.150 nan 0.000 0.408 349 K N 1.537 122.162 120.400 0.375 0.000 2.293 349 K HA 0.721 5.043 4.320 0.002 0.000 0.267 349 K C -1.658 175.026 176.600 0.140 0.000 1.010 349 K CA -0.296 56.116 56.287 0.209 0.000 0.875 349 K CB 0.529 33.143 32.500 0.191 0.000 1.106 349 K HN 0.594 nan 8.250 nan 0.000 0.450 350 I N 4.113 124.736 120.570 0.089 0.000 2.478 350 I HA 0.177 4.348 4.170 0.002 0.000 0.287 350 I C -0.473 175.676 176.117 0.053 0.000 1.042 350 I CA -0.952 60.392 61.300 0.074 0.000 1.067 350 I CB 1.826 39.869 38.000 0.072 0.000 1.233 350 I HN 0.751 nan 8.210 nan 0.000 0.431 351 N N 4.652 123.381 118.700 0.049 0.000 2.721 351 N HA -0.217 4.525 4.740 0.002 0.000 0.249 351 N C -0.256 175.266 175.510 0.020 0.000 1.072 351 N CA 1.300 54.372 53.050 0.037 0.000 0.710 351 N CB -0.965 37.549 38.487 0.045 0.000 0.993 351 N HN 0.843 nan 8.380 nan 0.000 0.547 352 D N -1.838 118.570 120.400 0.013 0.000 3.076 352 D HA -0.198 4.443 4.640 0.002 0.000 0.218 352 D C -0.324 175.957 176.300 -0.031 0.000 1.156 352 D CA 1.175 55.169 54.000 -0.009 0.000 0.921 352 D CB -0.856 39.937 40.800 -0.012 0.000 1.113 352 D HN 0.653 nan 8.370 nan 0.000 0.418 353 Q N 0.074 119.859 119.800 -0.024 0.000 2.365 353 Q HA 0.463 4.804 4.340 0.002 0.000 0.269 353 Q C -0.353 175.601 176.000 -0.077 0.000 1.061 353 Q CA -0.573 55.203 55.803 -0.047 0.000 0.816 353 Q CB 2.227 30.961 28.738 -0.007 0.000 1.325 353 Q HN 0.059 nan 8.270 nan 0.000 0.446 354 E N 2.398 122.488 120.200 -0.183 0.000 2.289 354 E HA 0.196 4.547 4.350 0.002 0.000 0.278 354 E C -0.639 175.952 176.600 -0.014 0.000 1.032 354 E CA -0.182 56.024 56.400 -0.324 0.000 0.854 354 E CB 0.731 29.959 29.700 -0.786 0.000 1.046 354 E HN 0.138 nan 8.360 nan 0.000 0.409 355 K N 2.674 123.191 120.400 0.194 0.000 2.435 355 K HA 0.529 4.851 4.320 0.002 0.000 0.251 355 K C -0.597 176.193 176.600 0.317 0.000 0.954 355 K CA -0.749 55.675 56.287 0.229 0.000 0.820 355 K CB 1.705 34.310 32.500 0.175 0.000 1.292 355 K HN 0.388 nan 8.250 nan 0.000 0.436 356 L N 2.113 123.493 121.223 0.262 0.000 2.334 356 L HA 0.588 4.929 4.340 0.002 0.000 0.273 356 L C -0.101 176.915 176.870 0.244 0.000 1.013 356 L CA -1.078 53.911 54.840 0.249 0.000 0.816 356 L CB 1.276 43.515 42.059 0.301 0.000 1.278 356 L HN 0.404 nan 8.230 nan 0.000 0.431 357 I N 2.309 122.978 120.570 0.165 0.000 2.404 357 I HA 0.398 4.569 4.170 0.002 0.000 0.293 357 I C -0.905 175.276 176.117 0.107 0.000 0.992 357 I CA -0.626 60.726 61.300 0.087 0.000 1.149 357 I CB 1.459 39.447 38.000 -0.020 0.000 1.315 357 I HN 0.490 nan 8.210 nan 0.000 0.446 358 Y N 4.123 124.394 120.300 -0.049 0.000 2.644 358 Y HA 0.690 5.241 4.550 0.002 0.000 0.338 358 Y C -1.893 174.011 175.900 0.008 0.000 1.119 358 Y CA -1.571 56.476 58.100 -0.088 0.000 1.060 358 Y CB 1.242 39.606 38.460 -0.160 0.000 1.294 358 Y HN 0.572 nan 8.280 nan 0.000 0.472 359 W N 3.817 125.071 121.300 -0.077 0.000 2.554 359 W HA 0.500 5.161 4.660 0.001 0.000 0.324 359 W C -1.613 174.892 176.519 -0.023 0.000 1.018 359 W CA -1.340 55.953 57.345 -0.087 0.000 1.243 359 W CB 1.549 31.043 29.460 0.057 0.000 1.345 359 W HN 0.678 nan 8.180 nan 0.000 0.441 360 N N 7.317 125.670 118.700 -0.579 0.000 2.422 360 N HA 0.277 5.019 4.740 0.002 0.000 0.264 360 N C -1.701 172.984 175.510 -1.375 0.000 1.063 360 N CA -2.052 50.523 53.050 -0.792 0.000 0.959 360 N CB 2.070 40.276 38.487 -0.467 0.000 1.087 360 N HN 0.162 nan 8.380 nan 0.000 0.483 361 P HA -0.102 nan 4.420 nan 0.000 0.218 361 P C 0.736 177.687 177.300 -0.581 0.000 1.146 361 P CA 1.106 63.390 63.100 -1.360 0.000 0.820 361 P CB 0.009 31.166 31.700 -0.905 0.000 0.778 362 W N -0.143 120.853 121.300 -0.507 0.000 2.424 362 W HA -0.040 4.621 4.660 0.002 0.000 0.264 362 W C 0.327 176.713 176.519 -0.222 0.000 1.229 362 W CA 0.408 57.544 57.345 -0.348 0.000 1.208 362 W CB -1.372 27.990 29.460 -0.163 0.000 1.127 362 W HN 0.081 nan 8.180 nan 0.000 0.588 363 D N -1.517 118.917 120.400 0.055 0.000 2.340 363 D HA 0.190 4.831 4.640 0.002 0.000 0.243 363 D C 1.230 177.730 176.300 0.334 0.000 0.988 363 D CA -0.109 53.997 54.000 0.177 0.000 0.959 363 D CB 1.308 42.197 40.800 0.148 0.000 1.226 363 D HN -0.195 nan 8.370 nan 0.000 0.509 364 T N -3.191 111.512 114.554 0.247 0.000 3.105 364 T HA 0.256 4.607 4.350 0.002 0.000 0.253 364 T C 0.207 175.002 174.700 0.158 0.000 1.047 364 T CA -0.164 62.064 62.100 0.213 0.000 0.944 364 T CB 0.057 69.010 68.868 0.141 0.000 1.016 364 T HN 0.370 nan 8.240 nan 0.000 0.544 365 E N 0.464 120.777 120.200 0.189 0.000 2.433 365 E HA 0.658 5.009 4.350 0.002 0.000 0.273 365 E C -1.040 175.651 176.600 0.151 0.000 0.950 365 E CA -1.181 55.286 56.400 0.112 0.000 0.796 365 E CB 1.698 31.439 29.700 0.067 0.000 1.330 365 E HN 0.083 nan 8.360 nan 0.000 0.455 366 L N 0.657 121.912 121.223 0.053 0.000 2.439 366 L HA 0.482 4.823 4.340 0.002 0.000 0.259 366 L C -0.009 176.767 176.870 -0.156 0.000 1.129 366 L CA -0.405 54.424 54.840 -0.019 0.000 0.803 366 L CB 1.141 43.166 42.059 -0.057 0.000 1.161 366 L HN 0.456 nan 8.230 nan 0.000 0.462 367 S N 0.584 116.050 115.700 -0.391 0.000 2.599 367 S HA 0.687 5.159 4.470 0.002 0.000 0.294 367 S C -0.681 173.664 174.600 -0.426 0.000 1.094 367 S CA -0.538 57.337 58.200 -0.541 0.000 0.931 367 S CB 2.056 64.596 63.200 -1.100 0.000 1.093 367 S HN 0.307 nan 8.310 nan 0.000 0.488 368 I N 2.114 122.605 120.570 -0.132 0.000 2.433 368 I HA 0.473 4.645 4.170 0.002 0.000 0.292 368 I C -0.603 175.662 176.117 0.246 0.000 1.001 368 I CA -0.592 60.750 61.300 0.070 0.000 1.119 368 I CB 1.968 39.993 38.000 0.042 0.000 1.289 368 I HN 0.442 nan 8.210 nan 0.000 0.438 369 Q N 4.766 124.764 119.800 0.330 0.000 2.340 369 Q HA 0.318 4.659 4.340 0.002 0.000 0.268 369 Q C -1.319 174.812 176.000 0.219 0.000 1.031 369 Q CA -0.614 55.385 55.803 0.327 0.000 0.804 369 Q CB 1.601 30.568 28.738 0.380 0.000 1.286 369 Q HN 0.399 nan 8.270 nan 0.000 0.448 370 D N 2.841 123.342 120.400 0.169 0.000 2.458 370 D HA 0.092 4.733 4.640 0.002 0.000 0.243 370 D C 0.401 176.757 176.300 0.093 0.000 1.146 370 D CA 0.602 54.670 54.000 0.114 0.000 0.877 370 D CB 1.387 42.241 40.800 0.091 0.000 1.176 370 D HN 0.746 nan 8.370 nan 0.000 0.461 371 A N 3.182 126.049 122.820 0.079 0.000 2.067 371 A HA -0.164 4.157 4.320 0.002 0.000 0.219 371 A C 1.161 178.737 177.584 -0.015 0.000 1.158 371 A CA 1.018 53.091 52.037 0.060 0.000 0.661 371 A CB -0.062 19.004 19.000 0.110 0.000 0.801 371 A HN 0.566 nan 8.150 nan 0.000 0.452 372 D N -0.950 119.444 120.400 -0.011 0.000 2.460 372 D HA 0.206 4.848 4.640 0.002 0.000 0.229 372 D C 0.069 176.355 176.300 -0.023 0.000 1.170 372 D CA 0.311 54.293 54.000 -0.030 0.000 0.827 372 D CB -0.253 40.533 40.800 -0.024 0.000 0.973 372 D HN 0.103 nan 8.370 nan 0.000 0.496 373 S N -0.543 115.146 115.700 -0.018 0.000 2.541 373 S HA 0.416 4.887 4.470 0.002 0.000 0.280 373 S C 0.507 175.094 174.600 -0.021 0.000 1.112 373 S CA -0.379 57.819 58.200 -0.002 0.000 0.925 373 S CB 1.626 64.852 63.200 0.043 0.000 1.067 373 S HN 0.103 nan 8.310 nan 0.000 0.479 374 S N 3.515 119.207 115.700 -0.013 0.000 2.556 374 S HA 0.236 4.707 4.470 0.002 0.000 0.216 374 S C 0.225 174.871 174.600 0.076 0.000 0.970 374 S CA -0.201 58.016 58.200 0.028 0.000 0.912 374 S CB -0.239 62.967 63.200 0.010 0.000 0.790 374 S HN 0.555 nan 8.310 nan 0.000 0.504 375 L N 2.958 124.186 121.223 0.008 0.000 2.295 375 L HA 0.512 4.853 4.340 0.002 0.000 0.288 375 L C -0.830 175.919 176.870 -0.202 0.000 1.079 375 L CA -0.549 54.235 54.840 -0.093 0.000 0.830 375 L CB 0.382 42.355 42.059 -0.143 0.000 1.200 375 L HN 0.284 nan 8.230 nan 0.000 0.438 376 L N 5.845 126.982 121.223 -0.143 0.000 2.260 376 L HA 0.316 4.657 4.340 0.002 0.000 0.289 376 L C -0.153 176.647 176.870 -0.117 0.000 1.057 376 L CA -0.398 54.365 54.840 -0.128 0.000 0.811 376 L CB 0.346 42.309 42.059 -0.159 0.000 1.184 376 L HN 0.483 nan 8.230 nan 0.000 0.429 377 H N 5.709 124.878 119.070 0.164 0.000 2.818 377 H HA 0.333 4.890 4.556 0.001 0.000 0.269 377 H C 0.000 175.438 175.328 0.183 0.000 1.277 377 H CA -0.253 55.895 56.048 0.166 0.000 1.290 377 H CB 0.395 30.242 29.762 0.141 0.000 1.479 377 H HN 0.440 nan 8.280 nan 0.000 0.507 378 L N 1.344 122.730 121.223 0.271 0.000 2.468 378 L HA 0.163 4.504 4.340 0.002 0.000 0.254 378 L C 1.184 178.232 176.870 0.296 0.000 1.171 378 L CA -0.765 54.209 54.840 0.223 0.000 0.809 378 L CB 0.554 42.654 42.059 0.069 0.000 1.155 378 L HN 0.478 nan 8.230 nan 0.000 0.473 379 S N -0.540 115.349 115.700 0.315 0.000 2.569 379 S HA 0.065 4.536 4.470 0.002 0.000 0.274 379 S C 0.211 175.077 174.600 0.444 0.000 1.353 379 S CA -0.309 58.053 58.200 0.270 0.000 1.023 379 S CB -0.103 63.241 63.200 0.240 0.000 0.876 379 S HN 0.549 nan 8.310 nan 0.000 0.540 380 F N -0.100 119.943 119.950 0.155 0.000 3.034 380 F HA -0.252 4.277 4.527 0.003 0.000 0.286 380 F C 0.996 176.863 175.800 0.112 0.000 0.804 380 F CA 0.788 58.840 58.000 0.087 0.000 1.161 380 F CB -2.614 36.392 39.000 0.010 0.000 1.317 380 F HN 0.998 nan 8.300 nan 0.000 0.453 381 N N 0.062 118.900 118.700 0.230 0.000 2.740 381 N HA -0.242 4.499 4.740 0.002 0.000 0.248 381 N C -0.626 175.031 175.510 0.245 0.000 1.062 381 N CA 0.397 53.568 53.050 0.201 0.000 0.704 381 N CB -0.199 38.364 38.487 0.127 0.000 0.968 381 N HN 0.219 nan 8.380 nan 0.000 0.547 382 R N 1.233 121.938 120.500 0.342 0.000 2.407 382 R HA 0.363 4.704 4.340 0.002 0.000 0.303 382 R C -0.739 175.769 176.300 0.346 0.000 0.981 382 R CA -0.387 55.925 56.100 0.355 0.000 0.905 382 R CB 1.033 31.680 30.300 0.579 0.000 1.099 382 R HN 0.135 nan 8.270 nan 0.000 0.459 383 D N 1.951 122.478 120.400 0.211 0.000 2.278 383 D HA 0.393 5.035 4.640 0.002 0.000 0.245 383 D C -0.695 175.637 176.300 0.052 0.000 1.052 383 D CA -0.101 53.996 54.000 0.162 0.000 0.834 383 D CB 1.118 41.980 40.800 0.104 0.000 1.194 383 D HN 0.241 nan 8.370 nan 0.000 0.481 384 Y N 0.317 120.611 120.300 -0.010 0.000 2.524 384 Y HA 0.307 4.858 4.550 0.002 0.000 0.347 384 Y C 0.460 176.355 175.900 -0.009 0.000 1.005 384 Y CA -0.907 57.192 58.100 -0.001 0.000 1.025 384 Y CB 1.731 40.179 38.460 -0.020 0.000 1.275 384 Y HN 0.161 nan 8.280 nan 0.000 0.460 385 N N 1.196 120.011 118.700 0.192 0.000 2.456 385 N HA 0.043 4.784 4.740 0.002 0.000 0.288 385 N C -1.269 174.404 175.510 0.271 0.000 1.059 385 N CA -0.474 52.686 53.050 0.182 0.000 0.946 385 N CB 0.873 39.449 38.487 0.150 0.000 1.150 385 N HN 0.638 nan 8.380 nan 0.000 0.479 386 W N 6.171 127.469 121.300 -0.005 0.000 2.585 386 W HA 0.034 4.694 4.660 0.000 0.000 0.337 386 W C 0.018 176.529 176.519 -0.014 0.000 1.226 386 W CA -0.698 56.599 57.345 -0.080 0.000 1.463 386 W CB -0.545 28.828 29.460 -0.145 0.000 1.458 386 W HN 0.598 nan 8.180 nan 0.000 0.458 387 Y N 3.860 124.364 120.300 0.340 0.000 2.497 387 Y HA 0.547 5.098 4.550 0.002 0.000 0.265 387 Y C 0.841 176.887 175.900 0.243 0.000 1.111 387 Y CA 0.407 58.636 58.100 0.216 0.000 1.288 387 Y CB -0.164 38.384 38.460 0.146 0.000 1.082 387 Y HN 0.249 nan 8.280 nan 0.000 0.536 388 G N -0.544 108.192 108.800 -0.106 0.000 2.489 388 G HA2 0.517 4.478 3.960 0.002 0.000 0.305 388 G HA3 0.517 4.478 3.960 0.002 0.000 0.305 388 G C -1.718 173.239 174.900 0.095 0.000 1.311 388 G CA -0.620 44.476 45.100 -0.006 0.000 0.813 388 G HN 0.123 nan 8.290 nan 0.000 0.480 389 S N -0.305 115.402 115.700 0.011 0.000 2.564 389 S HA 0.683 5.154 4.470 0.002 0.000 0.274 389 S C -0.764 173.925 174.600 0.148 0.000 1.124 389 S CA -0.757 57.521 58.200 0.129 0.000 0.869 389 S CB 1.795 65.119 63.200 0.207 0.000 1.105 389 S HN 0.537 nan 8.310 nan 0.000 0.472 390 M N 2.810 122.543 119.600 0.220 0.000 2.066 390 M HA 0.489 4.970 4.480 0.002 0.000 0.340 390 M C -1.056 175.412 176.300 0.281 0.000 1.053 390 M CA -0.140 55.335 55.300 0.292 0.000 0.983 390 M CB 0.241 33.075 32.600 0.390 0.000 1.520 390 M HN 0.565 nan 8.290 nan 0.000 0.428 391 I N 1.401 122.066 120.570 0.159 0.000 2.377 391 I HA 0.645 4.816 4.170 0.002 0.000 0.293 391 I C 0.940 177.056 176.117 -0.002 0.000 0.987 391 I CA -0.197 61.171 61.300 0.115 0.000 1.185 391 I CB 1.981 40.033 38.000 0.087 0.000 1.341 391 I HN 0.935 nan 8.210 nan 0.000 0.455 392 G N 3.826 112.603 108.800 -0.038 0.000 2.559 392 G HA2 -0.149 3.812 3.960 0.002 0.000 0.202 392 G HA3 -0.149 3.812 3.960 0.002 0.000 0.202 392 G C -0.150 174.617 174.900 -0.221 0.000 0.992 392 G CA -0.668 44.348 45.100 -0.141 0.000 0.764 392 G HN 0.454 nan 8.290 nan 0.000 0.525 393 Y N 0.000 120.312 120.300 0.020 0.000 2.660 393 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 393 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 393 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 393 Y HN 0.000 nan 8.280 nan 0.000 0.758