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 1rw8_1_A DATA FIRST_RESID 200 DATA SEQUENCE TIARTIVLQE SIGKGRFGEV WRGKWRGEEV AVKIFSSREE RSWFREAEIY DATA SEQUENCE QTVMLRHENI LGFIAADNKD NGTWTQLWLV SDYHEHGSLF DYLNRYTVTV DATA SEQUENCE EGMIKLALST ASGLAHLHME IVGTQGKPAI AHRDLKSKNI LVKKNGTCCI DATA SEQUENCE ADLGLAVRHD SATDTIDIAP NHRVGTKRYM APEVLDDSIN MKHFESFKRA DATA SEQUENCE DIYAMGLVFW EIARRCSIGG IHEDYQLPYY DLVPSDPSVE EMRKVVCEQK DATA SEQUENCE LRPNIPNRWQ SCEALRVMAK IMRECWYANG AARLTALRIK KTLSQLSQQE DATA SEQUENCE G 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 200 T HA 0.000 nan 4.350 nan 0.000 0.228 200 T C 0.000 174.685 174.700 -0.025 0.000 1.109 200 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 200 T CB 0.000 68.886 68.868 0.030 0.000 0.612 201 I N 2.316 122.831 120.570 -0.092 0.000 2.094 201 I HA -0.081 4.208 4.170 0.199 0.000 0.234 201 I C 3.009 178.896 176.117 -0.383 0.000 1.063 201 I CA 1.751 62.893 61.300 -0.264 0.000 1.328 201 I CB -0.496 37.294 38.000 -0.350 0.000 1.058 201 I HN 0.343 nan 8.210 nan 0.000 0.400 202 A N 1.225 123.812 122.820 -0.387 0.000 1.940 202 A HA -0.197 4.242 4.320 0.199 0.000 0.219 202 A C 2.219 179.454 177.584 -0.582 0.000 1.176 202 A CA 1.456 53.133 52.037 -0.600 0.000 0.631 202 A CB -0.554 17.899 19.000 -0.911 0.000 0.814 202 A HN 0.377 nan 8.150 nan 0.000 0.446 203 R N -0.440 119.825 120.500 -0.392 0.000 2.193 203 R HA -0.074 4.386 4.340 0.199 0.000 0.229 203 R C 1.580 177.796 176.300 -0.140 0.000 1.110 203 R CA 1.585 57.521 56.100 -0.273 0.000 0.988 203 R CB -1.861 28.323 30.300 -0.193 0.000 0.871 203 R HN 0.496 nan 8.270 nan 0.000 0.458 204 T N -0.144 114.368 114.554 -0.071 0.000 3.069 204 T HA 0.318 4.788 4.350 0.199 0.000 0.252 204 T C 0.476 175.258 174.700 0.137 0.000 1.053 204 T CA -0.287 61.858 62.100 0.075 0.000 0.964 204 T CB 0.005 69.008 68.868 0.224 0.000 1.005 204 T HN 0.003 nan 8.240 nan 0.000 0.532 205 I N 2.075 122.669 120.570 0.040 0.000 2.353 205 I HA 0.397 4.687 4.170 0.199 0.000 0.293 205 I C -0.583 175.633 176.117 0.165 0.000 0.992 205 I CA -0.944 60.439 61.300 0.139 0.000 1.268 205 I CB 1.921 40.044 38.000 0.205 0.000 1.387 205 I HN -0.126 nan 8.210 nan 0.000 0.478 206 V N 7.398 127.395 119.914 0.138 0.000 2.370 206 V HA 0.341 4.581 4.120 0.199 0.000 0.283 206 V C 0.190 176.326 176.094 0.071 0.000 1.023 206 V CA -0.664 61.691 62.300 0.093 0.000 0.857 206 V CB 1.396 33.257 31.823 0.063 0.000 0.985 206 V HN 0.468 nan 8.190 nan 0.000 0.443 207 L N 4.636 125.876 121.223 0.028 0.000 2.380 207 L HA 0.348 4.807 4.340 0.199 0.000 0.273 207 L C 0.981 177.890 176.870 0.065 0.000 1.138 207 L CA 0.168 54.998 54.840 -0.015 0.000 0.832 207 L CB 0.612 42.500 42.059 -0.284 0.000 1.124 207 L HN 0.707 nan 8.230 nan 0.000 0.454 208 Q N 1.467 121.356 119.800 0.149 0.000 2.471 208 Q HA 0.145 4.605 4.340 0.199 0.000 0.241 208 Q C -0.354 175.784 176.000 0.228 0.000 0.886 208 Q CA 0.148 56.038 55.803 0.144 0.000 0.953 208 Q CB 1.154 29.923 28.738 0.052 0.000 1.108 208 Q HN 0.754 nan 8.270 nan 0.000 0.575 209 E N -0.604 119.776 120.200 0.300 0.000 2.388 209 E HA 0.333 4.803 4.350 0.199 0.000 0.281 209 E C -1.434 175.054 176.600 -0.186 0.000 1.046 209 E CA -0.614 55.860 56.400 0.125 0.000 0.825 209 E CB 1.240 30.954 29.700 0.023 0.000 1.243 209 E HN -0.204 nan 8.360 nan 0.000 0.438 210 S N 2.039 117.323 115.700 -0.693 0.000 2.422 210 S HA 0.255 4.844 4.470 0.199 0.000 0.283 210 S C 0.669 175.007 174.600 -0.437 0.000 1.163 210 S CA -0.453 57.149 58.200 -0.997 0.000 1.054 210 S CB -0.403 62.161 63.200 -1.060 0.000 0.967 210 S HN 0.471 nan 8.310 nan 0.000 0.499 211 I N 0.245 120.630 120.570 -0.308 0.000 3.947 211 I HA 0.509 4.799 4.170 0.199 0.000 0.327 211 I C 0.762 176.822 176.117 -0.096 0.000 1.519 211 I CA -0.642 60.591 61.300 -0.112 0.000 1.122 211 I CB 0.206 38.231 38.000 0.041 0.000 1.146 211 I HN 0.540 nan 8.210 nan 0.000 0.442 212 G N 1.261 109.947 108.800 -0.189 0.000 2.667 212 G HA2 0.516 4.595 3.960 0.199 0.000 0.310 212 G HA3 0.516 4.595 3.960 0.199 0.000 0.310 212 G C 0.158 174.974 174.900 -0.141 0.000 1.259 212 G CA -0.605 44.413 45.100 -0.137 0.000 1.019 212 G HN 0.255 nan 8.290 nan 0.000 0.496 213 K N -1.282 119.043 120.400 -0.124 0.000 2.311 213 K HA 0.599 5.038 4.320 0.199 0.000 0.206 213 K C 1.254 177.751 176.600 -0.171 0.000 1.056 213 K CA 0.553 56.754 56.287 -0.144 0.000 1.051 213 K CB 0.061 32.462 32.500 -0.164 0.000 1.299 213 K HN 1.021 nan 8.250 nan 0.000 0.461 214 G N -0.658 108.006 108.800 -0.226 0.000 3.987 214 G HA2 -0.043 4.037 3.960 0.199 0.000 0.220 214 G HA3 -0.043 4.037 3.960 0.199 0.000 0.220 214 G C 0.974 175.709 174.900 -0.274 0.000 0.871 214 G CA -0.287 44.690 45.100 -0.204 0.000 0.881 214 G HN 0.122 nan 8.290 nan 0.000 0.674 215 R N -0.138 120.050 120.500 -0.520 0.000 2.057 215 R HA 0.141 4.601 4.340 0.199 0.000 0.229 215 R C 0.747 176.726 176.300 -0.534 0.000 1.136 215 R CA 1.403 57.075 56.100 -0.713 0.000 0.952 215 R CB -0.281 29.193 30.300 -1.377 0.000 0.848 215 R HN 0.472 nan 8.270 nan 0.000 0.430 216 F N -0.246 119.717 119.950 0.022 0.000 2.761 216 F HA 0.581 5.223 4.527 0.191 0.000 0.367 216 F C 0.529 176.282 175.800 -0.080 0.000 1.386 216 F CA -0.387 57.651 58.000 0.063 0.000 1.177 216 F CB 1.101 40.185 39.000 0.140 0.000 1.092 216 F HN 0.182 nan 8.300 nan 0.000 0.517 217 G N 1.104 109.838 108.800 -0.110 0.000 2.316 217 G HA2 0.245 4.324 3.960 0.199 0.000 0.349 217 G HA3 0.245 4.324 3.960 0.199 0.000 0.349 217 G C -1.753 173.002 174.900 -0.242 0.000 1.274 217 G CA -0.728 44.151 45.100 -0.368 0.000 1.018 217 G HN 0.554 nan 8.290 nan 0.000 0.486 218 E N -1.501 118.568 120.200 -0.219 0.000 2.331 218 E HA 0.658 5.128 4.350 0.199 0.000 0.275 218 E C -1.104 175.481 176.600 -0.025 0.000 0.895 218 E CA -1.067 55.279 56.400 -0.090 0.000 0.753 218 E CB 2.382 32.099 29.700 0.028 0.000 1.216 218 E HN 0.685 nan 8.360 nan 0.000 0.434 219 V N 2.372 122.231 119.914 -0.090 0.000 2.612 219 V HA 0.511 4.751 4.120 0.199 0.000 0.301 219 V C -0.957 175.047 176.094 -0.151 0.000 1.046 219 V CA -0.449 61.831 62.300 -0.033 0.000 0.946 219 V CB 0.716 32.528 31.823 -0.019 0.000 1.003 219 V HN 0.689 nan 8.190 nan 0.000 0.459 220 W N 1.932 123.169 121.300 -0.105 0.000 3.032 220 W HA 0.585 5.362 4.660 0.194 0.000 0.335 220 W C -0.114 176.356 176.519 -0.081 0.000 1.154 220 W CA -0.743 56.539 57.345 -0.105 0.000 1.204 220 W CB 1.468 30.817 29.460 -0.185 0.000 1.416 220 W HN 0.304 nan 8.180 nan 0.000 0.521 221 R N 1.661 122.253 120.500 0.154 0.000 2.265 221 R HA 0.638 5.098 4.340 0.199 0.000 0.314 221 R C 0.019 176.310 176.300 -0.015 0.000 1.053 221 R CA 0.028 56.112 56.100 -0.026 0.000 0.931 221 R CB 0.562 30.771 30.300 -0.150 0.000 1.024 221 R HN 0.786 nan 8.270 nan 0.000 0.457 222 G N 2.255 111.010 108.800 -0.074 0.000 2.658 222 G HA2 0.403 4.482 3.960 0.199 0.000 0.292 222 G HA3 0.403 4.482 3.960 0.199 0.000 0.292 222 G C -1.548 173.348 174.900 -0.007 0.000 1.320 222 G CA -0.528 44.565 45.100 -0.013 0.000 0.933 222 G HN 0.391 nan 8.290 nan 0.000 0.476 223 K N -0.391 120.045 120.400 0.060 0.000 2.413 223 K HA 0.532 4.972 4.320 0.199 0.000 0.257 223 K C -2.053 174.674 176.600 0.212 0.000 0.946 223 K CA -0.716 55.627 56.287 0.093 0.000 0.823 223 K CB 1.426 33.958 32.500 0.053 0.000 1.109 223 K HN 0.449 nan 8.250 nan 0.000 0.427 224 W N 5.959 127.259 121.300 -0.001 0.000 2.587 224 W HA 0.369 5.151 4.660 0.203 0.000 0.324 224 W C -0.661 175.855 176.519 -0.004 0.000 1.008 224 W CA -0.957 56.392 57.345 0.007 0.000 1.265 224 W CB 0.736 30.206 29.460 0.016 0.000 1.328 224 W HN 0.788 nan 8.180 nan 0.000 0.432 225 R N 4.311 124.777 120.500 -0.057 0.000 3.405 225 R HA -0.197 4.263 4.340 0.199 0.000 0.258 225 R C 1.157 177.375 176.300 -0.137 0.000 1.030 225 R CA 1.342 57.316 56.100 -0.210 0.000 0.691 225 R CB -1.668 28.321 30.300 -0.518 0.000 1.093 225 R HN 1.393 nan 8.270 nan 0.000 0.448 226 G N -1.012 107.761 108.800 -0.045 0.000 2.179 226 G HA2 -0.341 3.739 3.960 0.199 0.000 0.260 226 G HA3 -0.341 3.739 3.960 0.199 0.000 0.260 226 G C 0.001 174.889 174.900 -0.020 0.000 0.977 226 G CA 0.738 45.818 45.100 -0.033 0.000 0.641 226 G HN 0.528 nan 8.290 nan 0.000 0.533 227 E N 0.333 120.530 120.200 -0.005 0.000 2.235 227 E HA 0.518 4.987 4.350 0.199 0.000 0.265 227 E C -0.533 176.102 176.600 0.058 0.000 0.940 227 E CA -0.949 55.465 56.400 0.023 0.000 0.819 227 E CB 1.175 30.886 29.700 0.017 0.000 1.206 227 E HN 0.174 nan 8.360 nan 0.000 0.409 228 E N 1.091 121.313 120.200 0.037 0.000 2.301 228 E HA 0.381 4.851 4.350 0.199 0.000 0.275 228 E C -0.862 175.772 176.600 0.056 0.000 1.030 228 E CA -0.402 55.974 56.400 -0.039 0.000 0.852 228 E CB 1.926 31.546 29.700 -0.133 0.000 1.060 228 E HN 0.147 nan 8.360 nan 0.000 0.401 229 V N 0.531 120.454 119.914 0.015 0.000 3.147 229 V HA 0.698 4.938 4.120 0.199 0.000 0.306 229 V C -1.465 174.678 176.094 0.082 0.000 1.209 229 V CA -0.679 61.682 62.300 0.103 0.000 1.023 229 V CB 2.264 34.164 31.823 0.128 0.000 1.059 229 V HN 0.754 nan 8.190 nan 0.000 0.435 230 A N 3.929 126.827 122.820 0.131 0.000 2.324 230 A HA 0.884 5.323 4.320 0.199 0.000 0.330 230 A C -1.175 176.438 177.584 0.049 0.000 1.165 230 A CA -0.485 51.636 52.037 0.140 0.000 0.813 230 A CB 1.565 20.681 19.000 0.194 0.000 1.197 230 A HN 1.060 nan 8.150 nan 0.000 0.484 231 V N 2.158 122.081 119.914 0.016 0.000 2.638 231 V HA 0.420 4.659 4.120 0.199 0.000 0.306 231 V C -0.163 175.903 176.094 -0.047 0.000 1.052 231 V CA -0.705 61.539 62.300 -0.094 0.000 0.885 231 V CB 1.820 33.400 31.823 -0.406 0.000 0.999 231 V HN 0.912 nan 8.190 nan 0.000 0.424 232 K N 4.921 125.332 120.400 0.019 0.000 2.334 232 K HA 0.621 5.061 4.320 0.199 0.000 0.265 232 K C -1.060 175.570 176.600 0.051 0.000 1.039 232 K CA -0.449 55.863 56.287 0.041 0.000 0.920 232 K CB 0.796 33.395 32.500 0.165 0.000 1.160 232 K HN 0.648 nan 8.250 nan 0.000 0.451 233 I N 5.418 125.928 120.570 -0.100 0.000 2.315 233 I HA 0.260 4.550 4.170 0.199 0.000 0.291 233 I C -0.645 175.482 176.117 0.018 0.000 1.006 233 I CA -0.682 60.590 61.300 -0.046 0.000 1.265 233 I CB 0.550 38.427 38.000 -0.206 0.000 1.387 233 I HN 0.413 nan 8.210 nan 0.000 0.475 234 F N 3.769 123.794 119.950 0.125 0.000 2.450 234 F HA 0.396 5.033 4.527 0.184 0.000 0.332 234 F C 0.904 176.759 175.800 0.091 0.000 1.093 234 F CA -0.681 57.402 58.000 0.139 0.000 1.003 234 F CB 1.632 40.749 39.000 0.194 0.000 1.151 234 F HN 0.435 nan 8.300 nan 0.000 0.474 235 S N 0.096 115.968 115.700 0.286 0.000 2.624 235 S HA 0.106 4.695 4.470 0.199 0.000 0.263 235 S C 1.343 176.048 174.600 0.174 0.000 1.287 235 S CA -0.076 58.255 58.200 0.220 0.000 0.990 235 S CB 1.273 64.574 63.200 0.169 0.000 0.950 235 S HN 0.699 nan 8.310 nan 0.000 0.561 236 S N 0.774 116.558 115.700 0.140 0.000 2.383 236 S HA -0.140 4.449 4.470 0.199 0.000 0.229 236 S C 1.969 176.620 174.600 0.085 0.000 1.030 236 S CA 1.187 59.432 58.200 0.074 0.000 1.002 236 S CB -0.575 62.672 63.200 0.078 0.000 0.829 236 S HN 0.737 nan 8.310 nan 0.000 0.467 237 R N 0.589 121.152 120.500 0.104 0.000 2.148 237 R HA 0.054 4.514 4.340 0.199 0.000 0.227 237 R C 1.534 177.915 176.300 0.136 0.000 1.103 237 R CA 1.089 57.250 56.100 0.100 0.000 0.983 237 R CB -0.239 30.113 30.300 0.087 0.000 0.874 237 R HN 0.483 nan 8.270 nan 0.000 0.451 238 E N 1.391 121.704 120.200 0.188 0.000 2.303 238 E HA -0.061 4.409 4.350 0.199 0.000 0.211 238 E C 1.035 177.805 176.600 0.284 0.000 1.223 238 E CA -0.176 56.388 56.400 0.273 0.000 1.344 238 E CB 0.157 30.082 29.700 0.374 0.000 1.299 238 E HN 0.260 nan 8.360 nan 0.000 0.441 239 E N 0.291 120.609 120.200 0.196 0.000 2.208 239 E HA -0.165 4.305 4.350 0.199 0.000 0.193 239 E C 1.746 178.517 176.600 0.284 0.000 0.988 239 E CA 0.587 57.113 56.400 0.209 0.000 0.828 239 E CB 0.292 30.070 29.700 0.130 0.000 0.763 239 E HN 0.199 nan 8.360 nan 0.000 0.478 240 R N -0.352 120.271 120.500 0.206 0.000 2.153 240 R HA 0.038 4.497 4.340 0.199 0.000 0.218 240 R C 2.345 178.755 176.300 0.183 0.000 1.072 240 R CA 1.133 57.345 56.100 0.186 0.000 0.990 240 R CB 0.143 30.516 30.300 0.122 0.000 0.889 240 R HN 0.017 nan 8.270 nan 0.000 0.452 241 S N -0.394 115.416 115.700 0.183 0.000 2.428 241 S HA -0.135 4.455 4.470 0.199 0.000 0.230 241 S C 1.091 175.674 174.600 -0.027 0.000 1.014 241 S CA 0.706 58.994 58.200 0.146 0.000 0.957 241 S CB -0.140 63.240 63.200 0.301 0.000 0.784 241 S HN 0.491 nan 8.310 nan 0.000 0.499 242 W N 1.553 122.609 121.300 -0.407 0.000 2.378 242 W HA -0.070 4.697 4.660 0.178 0.000 0.313 242 W C 1.751 178.103 176.519 -0.279 0.000 1.197 242 W CA 0.839 57.686 57.345 -0.831 0.000 1.304 242 W CB -0.709 28.282 29.460 -0.782 0.000 1.148 242 W HN 0.249 nan 8.180 nan 0.000 0.494 243 F N 1.936 121.707 119.950 -0.299 0.000 2.095 243 F HA -0.197 4.442 4.527 0.187 0.000 0.298 243 F C 2.630 178.200 175.800 -0.383 0.000 1.104 243 F CA 2.626 60.334 58.000 -0.486 0.000 1.232 243 F CB -0.815 38.126 39.000 -0.099 0.000 0.987 243 F HN -0.151 nan 8.300 nan 0.000 0.475 244 R N 0.975 121.415 120.500 -0.100 0.000 2.091 244 R HA -0.197 4.262 4.340 0.199 0.000 0.238 244 R C 2.202 178.334 176.300 -0.279 0.000 1.136 244 R CA 2.145 58.152 56.100 -0.155 0.000 0.959 244 R CB -0.924 29.364 30.300 -0.021 0.000 0.856 244 R HN 0.524 nan 8.270 nan 0.000 0.437 245 E N -0.986 119.060 120.200 -0.256 0.000 2.107 245 E HA -0.093 4.376 4.350 0.199 0.000 0.191 245 E C 1.679 178.131 176.600 -0.247 0.000 0.982 245 E CA 0.949 57.243 56.400 -0.178 0.000 0.809 245 E CB -0.099 29.607 29.700 0.010 0.000 0.756 245 E HN 0.456 nan 8.360 nan 0.000 0.459 246 A N 1.046 123.577 122.820 -0.482 0.000 1.930 246 A HA -0.224 4.215 4.320 0.199 0.000 0.217 246 A C 2.000 179.225 177.584 -0.598 0.000 1.175 246 A CA 1.589 53.280 52.037 -0.576 0.000 0.627 246 A CB -0.480 18.026 19.000 -0.823 0.000 0.815 246 A HN 0.364 nan 8.150 nan 0.000 0.443 247 E N -0.329 119.473 120.200 -0.664 0.000 2.077 247 E HA -0.179 4.291 4.350 0.199 0.000 0.193 247 E C 1.788 178.157 176.600 -0.385 0.000 0.989 247 E CA 1.281 57.341 56.400 -0.566 0.000 0.800 247 E CB -0.115 29.234 29.700 -0.585 0.000 0.746 247 E HN 0.478 nan 8.360 nan 0.000 0.452 248 I N 0.393 120.741 120.570 -0.370 0.000 2.163 248 I HA -0.244 4.045 4.170 0.199 0.000 0.240 248 I C 2.032 177.925 176.117 -0.373 0.000 1.081 248 I CA 1.405 62.495 61.300 -0.351 0.000 1.353 248 I CB -1.263 36.493 38.000 -0.406 0.000 1.054 248 I HN 0.237 nan 8.210 nan 0.000 0.407 249 Y N 1.101 121.115 120.300 -0.477 0.000 2.403 249 Y HA -0.168 4.500 4.550 0.196 0.000 0.291 249 Y C 2.650 178.220 175.900 -0.548 0.000 1.143 249 Y CA 1.107 58.846 58.100 -0.602 0.000 1.257 249 Y CB -0.224 37.509 38.460 -1.213 0.000 0.984 249 Y HN 0.337 nan 8.280 nan 0.000 0.550 250 Q N -1.373 118.218 119.800 -0.348 0.000 2.389 250 Q HA -0.055 4.405 4.340 0.199 0.000 0.198 250 Q C 2.258 178.185 176.000 -0.121 0.000 0.967 250 Q CA 1.162 56.846 55.803 -0.199 0.000 0.863 250 Q CB -0.338 28.275 28.738 -0.209 0.000 0.987 250 Q HN 0.416 nan 8.270 nan 0.000 0.557 251 T N -0.958 113.501 114.554 -0.159 0.000 3.093 251 T HA -0.026 4.443 4.350 0.199 0.000 0.270 251 T C 0.500 175.149 174.700 -0.085 0.000 1.170 251 T CA 0.303 62.334 62.100 -0.115 0.000 1.072 251 T CB -0.575 68.211 68.868 -0.136 0.000 0.863 251 T HN -0.004 nan 8.240 nan 0.000 0.562 252 V N 0.271 120.137 119.914 -0.080 0.000 2.962 252 V HA 0.466 4.705 4.120 0.199 0.000 0.313 252 V C 0.355 176.452 176.094 0.004 0.000 1.099 252 V CA -1.335 60.935 62.300 -0.049 0.000 0.971 252 V CB 1.909 33.688 31.823 -0.073 0.000 1.028 252 V HN 0.312 nan 8.190 nan 0.000 0.430 253 M N 2.910 122.527 119.600 0.029 0.000 3.759 253 M HA 0.317 4.917 4.480 0.199 0.000 0.190 253 M C -0.185 176.217 176.300 0.170 0.000 1.478 253 M CA 0.254 55.604 55.300 0.084 0.000 1.691 253 M CB -0.645 31.999 32.600 0.073 0.000 1.113 253 M HN 0.653 nan 8.290 nan 0.000 0.542 254 L N 1.504 122.826 121.223 0.166 0.000 2.779 254 L HA 0.150 4.610 4.340 0.199 0.000 0.239 254 L C -0.035 176.986 176.870 0.252 0.000 1.245 254 L CA -0.225 54.776 54.840 0.269 0.000 1.064 254 L CB -0.472 41.669 42.059 0.136 0.000 1.350 254 L HN 0.392 nan 8.230 nan 0.000 0.455 255 R N -0.213 120.402 120.500 0.191 0.000 2.267 255 R HA 0.419 4.878 4.340 0.199 0.000 0.319 255 R C -0.776 175.525 176.300 0.002 0.000 1.067 255 R CA -0.139 56.030 56.100 0.115 0.000 0.936 255 R CB 0.314 30.670 30.300 0.093 0.000 1.006 255 R HN 0.098 nan 8.270 nan 0.000 0.452 256 H N -0.033 118.957 119.070 -0.134 0.000 3.112 256 H HA 0.063 4.739 4.556 0.200 0.000 0.347 256 H C 0.324 175.606 175.328 -0.077 0.000 1.188 256 H CA -0.488 55.413 56.048 -0.245 0.000 1.240 256 H CB 1.326 30.753 29.762 -0.559 0.000 1.920 256 H HN 0.701 nan 8.280 nan 0.000 0.535 257 E N 2.499 122.513 120.200 -0.309 0.000 2.333 257 E HA -0.168 4.302 4.350 0.199 0.000 0.198 257 E C -0.220 176.392 176.600 0.020 0.000 1.007 257 E CA 1.334 57.659 56.400 -0.125 0.000 0.845 257 E CB -0.102 29.484 29.700 -0.190 0.000 0.766 257 E HN 0.640 nan 8.360 nan 0.000 0.507 258 N N 0.257 119.090 118.700 0.221 0.000 2.273 258 N HA 0.302 5.161 4.740 0.199 0.000 0.231 258 N C -0.557 175.071 175.510 0.197 0.000 1.134 258 N CA -0.104 53.084 53.050 0.229 0.000 0.856 258 N CB 0.683 39.340 38.487 0.282 0.000 1.068 258 N HN 0.079 nan 8.380 nan 0.000 0.510 259 I N 0.919 121.614 120.570 0.209 0.000 2.582 259 I HA 0.194 4.483 4.170 0.199 0.000 0.292 259 I C -0.690 175.574 176.117 0.245 0.000 1.066 259 I CA -1.258 60.170 61.300 0.213 0.000 1.053 259 I CB 2.216 40.349 38.000 0.222 0.000 1.241 259 I HN -0.066 nan 8.210 nan 0.000 0.421 260 L N 5.623 127.023 121.223 0.295 0.000 2.667 260 L HA 0.116 4.575 4.340 0.199 0.000 0.278 260 L C 0.881 177.931 176.870 0.300 0.000 1.217 260 L CA 0.496 55.522 54.840 0.310 0.000 0.935 260 L CB 0.129 42.389 42.059 0.337 0.000 1.193 260 L HN 0.718 nan 8.230 nan 0.000 0.493 261 G N 5.778 114.724 108.800 0.243 0.000 2.363 261 G HA2 0.029 4.108 3.960 0.199 0.000 0.285 261 G HA3 0.029 4.108 3.960 0.199 0.000 0.285 261 G C -0.318 174.663 174.900 0.136 0.000 1.084 261 G CA -0.432 44.781 45.100 0.189 0.000 1.216 261 G HN 0.630 nan 8.290 nan 0.000 0.429 262 F N 3.307 123.233 119.950 -0.040 0.000 2.484 262 F HA 0.398 5.044 4.527 0.200 0.000 0.360 262 F C 1.010 176.771 175.800 -0.064 0.000 1.101 262 F CA -0.720 57.160 58.000 -0.200 0.000 1.251 262 F CB 0.775 39.608 39.000 -0.278 0.000 1.132 262 F HN 0.318 nan 8.300 nan 0.000 0.570 263 I N 3.341 123.433 120.570 -0.797 0.000 3.136 263 I HA 0.380 4.669 4.170 0.199 0.000 0.262 263 I C 0.487 176.109 176.117 -0.826 0.000 1.132 263 I CA 0.461 61.426 61.300 -0.559 0.000 1.450 263 I CB 0.174 37.985 38.000 -0.316 0.000 1.315 263 I HN 0.701 nan 8.210 nan 0.000 0.460 264 A N 0.213 122.282 122.820 -1.250 0.000 2.515 264 A HA 0.799 5.239 4.320 0.199 0.000 0.292 264 A C -1.818 175.542 177.584 -0.372 0.000 1.065 264 A CA -0.131 51.473 52.037 -0.722 0.000 0.641 264 A CB 0.614 19.423 19.000 -0.318 0.000 1.306 264 A HN 0.092 nan 8.150 nan 0.000 0.441 265 A N 0.407 123.266 122.820 0.066 0.000 2.355 265 A HA 0.784 5.223 4.320 0.199 0.000 0.317 265 A C -1.512 176.248 177.584 0.293 0.000 1.094 265 A CA -0.292 51.917 52.037 0.286 0.000 0.764 265 A CB 1.347 20.453 19.000 0.177 0.000 1.230 265 A HN 0.743 nan 8.150 nan 0.000 0.448 266 D N 1.290 121.940 120.400 0.416 0.000 2.763 266 D HA 0.177 4.936 4.640 0.199 0.000 0.235 266 D C -0.983 175.405 176.300 0.147 0.000 1.334 266 D CA -0.336 53.787 54.000 0.206 0.000 0.950 266 D CB 1.060 41.858 40.800 -0.004 0.000 1.433 266 D HN 0.445 nan 8.370 nan 0.000 0.580 267 N N 2.953 121.711 118.700 0.098 0.000 3.027 267 N HA -0.048 4.812 4.740 0.199 0.000 0.309 267 N C 0.183 175.582 175.510 -0.184 0.000 1.222 267 N CA 0.104 53.090 53.050 -0.106 0.000 1.187 267 N CB 0.225 38.684 38.487 -0.046 0.000 1.458 267 N HN 0.272 nan 8.380 nan 0.000 0.535 268 K N 2.149 122.372 120.400 -0.295 0.000 1.948 268 K HA -0.079 4.360 4.320 0.199 0.000 0.231 268 K C -0.631 175.752 176.600 -0.361 0.000 1.136 268 K CA -0.323 55.692 56.287 -0.454 0.000 1.185 268 K CB -0.451 31.489 32.500 -0.933 0.000 1.090 268 K HN 0.326 nan 8.250 nan 0.000 0.302 269 D N 2.029 122.269 120.400 -0.267 0.000 2.343 269 D HA 0.044 4.804 4.640 0.199 0.000 0.255 269 D C -0.458 175.689 176.300 -0.256 0.000 1.187 269 D CA -0.410 53.455 54.000 -0.225 0.000 0.875 269 D CB 0.662 41.372 40.800 -0.151 0.000 1.136 269 D HN 0.161 nan 8.370 nan 0.000 0.469 270 N N 1.617 120.137 118.700 -0.299 0.000 2.443 270 N HA 0.305 5.165 4.740 0.199 0.000 0.295 270 N C 1.190 176.581 175.510 -0.198 0.000 1.076 270 N CA -0.563 52.286 53.050 -0.336 0.000 0.919 270 N CB 1.870 39.981 38.487 -0.626 0.000 1.176 270 N HN 0.693 nan 8.380 nan 0.000 0.487 271 G N 0.362 109.078 108.800 -0.141 0.000 2.559 271 G HA2 -0.157 3.922 3.960 0.199 0.000 0.216 271 G HA3 -0.157 3.922 3.960 0.199 0.000 0.216 271 G C 0.949 175.844 174.900 -0.009 0.000 1.126 271 G CA 0.911 45.972 45.100 -0.065 0.000 0.778 271 G HN 0.538 nan 8.290 nan 0.000 0.543 272 T N -1.051 113.504 114.554 0.001 0.000 2.988 272 T HA 0.170 4.640 4.350 0.199 0.000 0.240 272 T C 0.376 175.268 174.700 0.320 0.000 1.014 272 T CA 0.695 62.904 62.100 0.182 0.000 1.155 272 T CB 0.028 69.094 68.868 0.331 0.000 0.872 272 T HN 0.630 nan 8.240 nan 0.000 0.440 273 W N 0.898 122.187 121.300 -0.019 0.000 3.216 273 W HA 0.636 5.413 4.660 0.194 0.000 0.335 273 W C 0.135 176.638 176.519 -0.028 0.000 1.077 273 W CA -0.960 56.375 57.345 -0.017 0.000 1.252 273 W CB 0.220 29.678 29.460 -0.004 0.000 1.312 273 W HN -0.209 nan 8.180 nan 0.000 0.446 274 T N 1.472 116.006 114.554 -0.032 0.000 2.341 274 T HA -0.326 4.143 4.350 0.199 0.000 0.231 274 T C 0.371 174.945 174.700 -0.209 0.000 1.443 274 T CA 2.620 64.631 62.100 -0.148 0.000 1.212 274 T CB -0.699 68.112 68.868 -0.094 0.000 0.862 274 T HN 0.753 nan 8.240 nan 0.000 0.398 275 Q N -0.187 119.574 119.800 -0.065 0.000 2.205 275 Q HA -0.084 4.376 4.340 0.199 0.000 0.245 275 Q C -1.979 174.015 176.000 -0.011 0.000 0.934 275 Q CA -0.212 55.612 55.803 0.036 0.000 0.423 275 Q CB -0.922 27.831 28.738 0.025 0.000 0.509 275 Q HN 0.518 nan 8.270 nan 0.000 0.320 276 L N 3.978 125.166 121.223 -0.058 0.000 2.265 276 L HA 0.587 5.046 4.340 0.199 0.000 0.289 276 L C -0.335 176.659 176.870 0.208 0.000 1.033 276 L CA -0.484 54.105 54.840 -0.418 0.000 0.814 276 L CB 0.481 41.685 42.059 -1.425 0.000 1.203 276 L HN 0.390 nan 8.230 nan 0.000 0.423 277 W N 4.377 125.716 121.300 0.065 0.000 2.469 277 W HA 0.623 5.400 4.660 0.196 0.000 0.320 277 W C -0.591 176.229 176.519 0.501 0.000 1.086 277 W CA -0.629 56.877 57.345 0.268 0.000 1.211 277 W CB 1.314 30.821 29.460 0.079 0.000 1.298 277 W HN 0.262 nan 8.180 nan 0.000 0.525 278 L N 3.543 125.135 121.223 0.615 0.000 2.349 278 L HA 0.584 5.044 4.340 0.199 0.000 0.278 278 L C -0.707 176.287 176.870 0.206 0.000 0.996 278 L CA -0.733 54.387 54.840 0.466 0.000 0.825 278 L CB 1.281 43.693 42.059 0.589 0.000 1.243 278 L HN 0.041 nan 8.230 nan 0.000 0.412 279 V N 2.575 122.490 119.914 0.002 0.000 2.581 279 V HA 0.814 5.054 4.120 0.199 0.000 0.303 279 V C -0.092 175.859 176.094 -0.239 0.000 1.041 279 V CA -0.366 61.865 62.300 -0.114 0.000 0.907 279 V CB 1.742 33.457 31.823 -0.180 0.000 0.994 279 V HN 0.854 nan 8.190 nan 0.000 0.442 280 S N 1.631 117.265 115.700 -0.110 0.000 2.688 280 S HA 0.514 5.104 4.470 0.199 0.000 0.275 280 S C -1.300 173.296 174.600 -0.006 0.000 1.175 280 S CA -1.032 57.120 58.200 -0.080 0.000 0.818 280 S CB 1.837 65.026 63.200 -0.019 0.000 1.157 280 S HN 0.563 nan 8.310 nan 0.000 0.482 281 D N 0.876 121.276 120.400 -0.000 0.000 2.382 281 D HA 0.208 4.967 4.640 0.199 0.000 0.240 281 D C -0.861 175.359 176.300 -0.133 0.000 1.146 281 D CA 0.484 54.450 54.000 -0.057 0.000 0.897 281 D CB 0.279 41.017 40.800 -0.103 0.000 1.197 281 D HN 0.553 nan 8.370 nan 0.000 0.432 282 Y N 1.933 122.061 120.300 -0.286 0.000 2.342 282 Y HA 0.193 4.862 4.550 0.198 0.000 0.334 282 Y C -0.521 175.112 175.900 -0.444 0.000 1.067 282 Y CA -0.432 57.526 58.100 -0.237 0.000 1.128 282 Y CB 0.799 39.204 38.460 -0.091 0.000 1.200 282 Y HN 0.288 nan 8.280 nan 0.000 0.464 283 H N 6.056 124.684 119.070 -0.737 0.000 2.887 283 H HA 0.130 4.805 4.556 0.198 0.000 0.300 283 H C 0.726 175.576 175.328 -0.796 0.000 1.038 283 H CA -0.224 55.475 56.048 -0.583 0.000 1.352 283 H CB 1.576 31.207 29.762 -0.219 0.000 1.473 283 H HN 0.977 nan 8.280 nan 0.000 0.503 284 E N 2.491 122.265 120.200 -0.710 0.000 2.130 284 E HA -0.242 4.228 4.350 0.199 0.000 0.196 284 E C 0.832 177.393 176.600 -0.064 0.000 0.998 284 E CA 1.294 57.486 56.400 -0.345 0.000 0.806 284 E CB 0.230 29.856 29.700 -0.123 0.000 0.738 284 E HN 0.544 nan 8.360 nan 0.000 0.459 285 H N -0.241 118.833 119.070 0.007 0.000 2.456 285 H HA 0.032 4.707 4.556 0.199 0.000 0.296 285 H C 1.415 176.804 175.328 0.102 0.000 1.079 285 H CA 1.138 57.259 56.048 0.122 0.000 1.322 285 H CB -0.308 29.541 29.762 0.145 0.000 1.388 285 H HN 0.401 nan 8.280 nan 0.000 0.538 286 G N -0.074 108.816 108.800 0.150 0.000 2.553 286 G HA2 -0.287 3.792 3.960 0.199 0.000 0.242 286 G HA3 -0.287 3.792 3.960 0.199 0.000 0.242 286 G C 0.174 175.144 174.900 0.117 0.000 1.277 286 G CA 0.325 45.493 45.100 0.113 0.000 0.910 286 G HN 0.693 nan 8.290 nan 0.000 0.576 287 S N -0.478 115.297 115.700 0.125 0.000 2.584 287 S HA 0.402 4.992 4.470 0.199 0.000 0.270 287 S C 1.579 176.261 174.600 0.136 0.000 1.346 287 S CA 0.458 58.737 58.200 0.132 0.000 1.018 287 S CB 1.470 64.778 63.200 0.181 0.000 0.899 287 S HN 1.993 nan 8.310 nan 0.000 0.542 288 L N 1.900 123.190 121.223 0.111 0.000 2.131 288 L HA 0.053 4.513 4.340 0.199 0.000 0.210 288 L C 1.893 178.854 176.870 0.152 0.000 1.092 288 L CA 1.723 56.624 54.840 0.101 0.000 0.759 288 L CB -1.366 40.747 42.059 0.091 0.000 0.903 288 L HN 0.860 nan 8.230 nan 0.000 0.435 289 F N 0.613 120.569 119.950 0.010 0.000 2.069 289 F HA -0.249 4.401 4.527 0.204 0.000 0.298 289 F C 2.145 177.827 175.800 -0.197 0.000 1.113 289 F CA 2.139 60.083 58.000 -0.094 0.000 1.214 289 F CB -0.475 38.504 39.000 -0.034 0.000 0.978 289 F HN 0.197 nan 8.300 nan 0.000 0.474 290 D N -0.764 119.605 120.400 -0.052 0.000 2.123 290 D HA -0.243 4.516 4.640 0.199 0.000 0.196 290 D C 2.042 178.212 176.300 -0.216 0.000 0.992 290 D CA 1.648 55.545 54.000 -0.171 0.000 0.833 290 D CB -0.885 39.932 40.800 0.029 0.000 0.954 290 D HN 0.424 nan 8.370 nan 0.000 0.455 291 Y N 0.884 121.073 120.300 -0.184 0.000 2.097 291 Y HA -0.210 4.460 4.550 0.199 0.000 0.282 291 Y C 2.080 177.869 175.900 -0.185 0.000 1.152 291 Y CA 1.189 59.214 58.100 -0.125 0.000 1.136 291 Y CB -0.297 38.125 38.460 -0.063 0.000 0.975 291 Y HN -0.104 nan 8.280 nan 0.000 0.498 292 L N 0.834 122.011 121.223 -0.077 0.000 2.265 292 L HA -0.201 4.259 4.340 0.199 0.000 0.215 292 L C 1.915 178.583 176.870 -0.336 0.000 1.117 292 L CA 1.361 56.116 54.840 -0.142 0.000 0.782 292 L CB -1.118 40.946 42.059 0.009 0.000 0.914 292 L HN 0.367 nan 8.230 nan 0.000 0.441 293 N N -1.151 117.189 118.700 -0.599 0.000 2.300 293 N HA -0.094 4.766 4.740 0.199 0.000 0.179 293 N C 1.890 177.149 175.510 -0.418 0.000 1.016 293 N CA 0.439 53.157 53.050 -0.553 0.000 0.876 293 N CB 0.217 38.261 38.487 -0.738 0.000 0.979 293 N HN 0.220 nan 8.380 nan 0.000 0.432 294 R N -0.018 120.148 120.500 -0.557 0.000 2.128 294 R HA 0.087 4.547 4.340 0.199 0.000 0.211 294 R C -0.189 175.617 176.300 -0.823 0.000 1.067 294 R CA 0.693 56.340 56.100 -0.755 0.000 1.010 294 R CB 0.210 29.845 30.300 -1.107 0.000 0.922 294 R HN 0.119 nan 8.270 nan 0.000 0.457 295 Y N -0.523 119.521 120.300 -0.428 0.000 2.562 295 Y HA 0.301 4.970 4.550 0.199 0.000 0.343 295 Y C 0.475 176.157 175.900 -0.364 0.000 1.025 295 Y CA -1.197 56.645 58.100 -0.431 0.000 1.082 295 Y CB 1.371 39.442 38.460 -0.647 0.000 1.264 295 Y HN -0.133 nan 8.280 nan 0.000 0.478 296 T N -1.307 113.157 114.554 -0.151 0.000 2.934 296 T HA 0.719 5.189 4.350 0.199 0.000 0.283 296 T C -0.758 173.845 174.700 -0.163 0.000 1.005 296 T CA -0.704 61.248 62.100 -0.247 0.000 1.041 296 T CB 1.705 70.289 68.868 -0.473 0.000 1.042 296 T HN 0.565 nan 8.240 nan 0.000 0.505 297 V N 0.585 120.418 119.914 -0.135 0.000 3.019 297 V HA 0.646 4.886 4.120 0.199 0.000 0.317 297 V C 0.191 176.230 176.094 -0.091 0.000 1.094 297 V CA -0.519 61.731 62.300 -0.083 0.000 1.000 297 V CB 2.415 34.220 31.823 -0.029 0.000 1.060 297 V HN 1.243 nan 8.190 nan 0.000 0.443 298 T N 2.283 116.792 114.554 -0.075 0.000 2.862 298 T HA 0.284 4.753 4.350 0.199 0.000 0.276 298 T C 1.069 175.719 174.700 -0.082 0.000 0.974 298 T CA -0.163 61.894 62.100 -0.072 0.000 0.966 298 T CB 1.615 70.446 68.868 -0.062 0.000 1.072 298 T HN 0.462 nan 8.240 nan 0.000 0.538 299 V N 0.765 120.632 119.914 -0.079 0.000 2.407 299 V HA -0.124 4.115 4.120 0.199 0.000 0.248 299 V C 2.552 178.588 176.094 -0.097 0.000 1.055 299 V CA 1.905 64.147 62.300 -0.096 0.000 1.049 299 V CB -0.606 31.168 31.823 -0.081 0.000 0.662 299 V HN 0.896 nan 8.190 nan 0.000 0.455 300 E N 0.488 120.642 120.200 -0.077 0.000 2.047 300 E HA -0.171 4.299 4.350 0.199 0.000 0.191 300 E C 2.300 178.853 176.600 -0.079 0.000 0.987 300 E CA 1.357 57.713 56.400 -0.073 0.000 0.799 300 E CB -0.470 29.195 29.700 -0.057 0.000 0.752 300 E HN 0.549 nan 8.360 nan 0.000 0.449 301 G N 1.366 110.124 108.800 -0.070 0.000 2.450 301 G HA2 -0.302 3.778 3.960 0.199 0.000 0.220 301 G HA3 -0.302 3.778 3.960 0.199 0.000 0.220 301 G C 1.530 176.381 174.900 -0.082 0.000 1.130 301 G CA 0.949 46.013 45.100 -0.061 0.000 0.760 301 G HN 0.321 nan 8.290 nan 0.000 0.557 302 M N -0.038 119.497 119.600 -0.108 0.000 2.123 302 M HA 0.086 4.685 4.480 0.199 0.000 0.263 302 M C 2.441 178.622 176.300 -0.198 0.000 1.069 302 M CA 1.308 56.515 55.300 -0.155 0.000 1.133 302 M CB -0.169 32.317 32.600 -0.190 0.000 1.356 302 M HN 0.216 nan 8.290 nan 0.000 0.415 303 I N 0.507 120.971 120.570 -0.176 0.000 2.226 303 I HA -0.304 3.986 4.170 0.199 0.000 0.245 303 I C 2.291 178.315 176.117 -0.154 0.000 1.100 303 I CA 1.020 62.212 61.300 -0.180 0.000 1.374 303 I CB -0.629 37.291 38.000 -0.134 0.000 1.057 303 I HN 0.283 nan 8.210 nan 0.000 0.413 304 K N 0.970 121.297 120.400 -0.121 0.000 2.063 304 K HA -0.138 4.302 4.320 0.199 0.000 0.208 304 K C 2.127 178.660 176.600 -0.112 0.000 1.048 304 K CA 1.407 57.633 56.287 -0.101 0.000 0.928 304 K CB -0.549 31.898 32.500 -0.088 0.000 0.713 304 K HN 0.361 nan 8.250 nan 0.000 0.442 305 L N 0.454 121.596 121.223 -0.135 0.000 2.027 305 L HA -0.127 4.333 4.340 0.199 0.000 0.206 305 L C 2.664 179.458 176.870 -0.128 0.000 1.074 305 L CA 1.213 55.974 54.840 -0.132 0.000 0.745 305 L CB -0.601 41.382 42.059 -0.126 0.000 0.898 305 L HN 0.116 nan 8.230 nan 0.000 0.433 306 A N -0.174 122.496 122.820 -0.251 0.000 1.897 306 A HA -0.174 4.266 4.320 0.199 0.000 0.215 306 A C 2.182 179.652 177.584 -0.189 0.000 1.181 306 A CA 1.379 53.142 52.037 -0.456 0.000 0.620 306 A CB -0.608 17.811 19.000 -0.969 0.000 0.821 306 A HN 0.300 nan 8.150 nan 0.000 0.443 307 L N 0.930 122.069 121.223 -0.140 0.000 2.056 307 L HA -0.114 4.346 4.340 0.199 0.000 0.207 307 L C 2.680 179.562 176.870 0.021 0.000 1.078 307 L CA 2.851 57.668 54.840 -0.037 0.000 0.749 307 L CB -0.755 41.275 42.059 -0.049 0.000 0.901 307 L HN 0.473 nan 8.230 nan 0.000 0.433 308 S N -2.727 112.975 115.700 0.002 0.000 2.402 308 S HA -0.150 4.440 4.470 0.199 0.000 0.229 308 S C 1.826 176.461 174.600 0.060 0.000 1.021 308 S CA 1.361 59.580 58.200 0.031 0.000 0.974 308 S CB -1.134 62.062 63.200 -0.008 0.000 0.800 308 S HN 0.512 nan 8.310 nan 0.000 0.484 309 T N 2.735 117.331 114.554 0.070 0.000 2.737 309 T HA 0.119 4.589 4.350 0.199 0.000 0.265 309 T C 2.245 177.004 174.700 0.099 0.000 1.038 309 T CA 1.344 63.505 62.100 0.101 0.000 1.144 309 T CB -0.774 68.211 68.868 0.195 0.000 0.866 309 T HN 0.612 nan 8.240 nan 0.000 0.434 310 A N 1.246 124.161 122.820 0.159 0.000 1.933 310 A HA -0.080 4.360 4.320 0.199 0.000 0.218 310 A C 2.577 180.186 177.584 0.041 0.000 1.175 310 A CA 1.856 53.963 52.037 0.116 0.000 0.628 310 A CB -0.739 18.385 19.000 0.206 0.000 0.814 310 A HN 0.437 nan 8.150 nan 0.000 0.444 311 S N -0.476 115.263 115.700 0.066 0.000 2.387 311 S HA -0.010 4.580 4.470 0.199 0.000 0.226 311 S C 2.055 176.635 174.600 -0.032 0.000 1.026 311 S CA 0.932 59.174 58.200 0.071 0.000 0.972 311 S CB -0.519 62.790 63.200 0.182 0.000 0.814 311 S HN 0.755 nan 8.310 nan 0.000 0.477 312 G N 1.524 110.322 108.800 -0.003 0.000 2.418 312 G HA2 -0.146 3.934 3.960 0.199 0.000 0.217 312 G HA3 -0.146 3.934 3.960 0.199 0.000 0.217 312 G C 1.379 176.223 174.900 -0.093 0.000 1.158 312 G CA 0.693 45.758 45.100 -0.058 0.000 0.771 312 G HN 0.407 nan 8.290 nan 0.000 0.545 313 L N 1.172 122.324 121.223 -0.118 0.000 2.072 313 L HA 0.280 4.740 4.340 0.199 0.000 0.205 313 L C 3.093 179.753 176.870 -0.348 0.000 1.079 313 L CA 1.860 56.541 54.840 -0.265 0.000 0.752 313 L CB -0.637 41.226 42.059 -0.327 0.000 0.906 313 L HN 0.227 nan 8.230 nan 0.000 0.436 314 A N -1.381 121.319 122.820 -0.200 0.000 1.908 314 A HA -0.315 4.125 4.320 0.199 0.000 0.218 314 A C 2.418 179.959 177.584 -0.071 0.000 1.181 314 A CA 1.927 53.902 52.037 -0.103 0.000 0.627 314 A CB -1.136 17.850 19.000 -0.022 0.000 0.818 314 A HN 0.705 nan 8.150 nan 0.000 0.445 315 H N -0.323 118.614 119.070 -0.221 0.000 2.389 315 H HA -0.020 4.655 4.556 0.199 0.000 0.299 315 H C 1.931 177.199 175.328 -0.101 0.000 1.081 315 H CA 1.604 57.509 56.048 -0.237 0.000 1.345 315 H CB -0.080 29.305 29.762 -0.628 0.000 1.393 315 H HN 0.436 nan 8.280 nan 0.000 0.520 316 L N -0.145 121.012 121.223 -0.112 0.000 1.973 316 L HA -0.208 4.252 4.340 0.199 0.000 0.208 316 L C 2.655 179.583 176.870 0.097 0.000 1.073 316 L CA 1.476 56.301 54.840 -0.025 0.000 0.746 316 L CB -0.724 41.369 42.059 0.057 0.000 0.891 316 L HN 0.422 nan 8.230 nan 0.000 0.433 317 H N -1.178 117.896 119.070 0.007 0.000 2.460 317 H HA -0.175 4.499 4.556 0.198 0.000 0.297 317 H C 1.252 176.619 175.328 0.065 0.000 1.103 317 H CA 0.158 56.249 56.048 0.072 0.000 1.292 317 H CB -0.004 29.789 29.762 0.052 0.000 1.376 317 H HN 0.266 nan 8.280 nan 0.000 0.531 318 M N 2.426 122.083 119.600 0.095 0.000 2.227 318 M HA 0.005 4.605 4.480 0.199 0.000 0.349 318 M C 0.005 176.291 176.300 -0.022 0.000 1.443 318 M CA -0.131 55.182 55.300 0.023 0.000 1.110 318 M CB 0.596 33.175 32.600 -0.035 0.000 1.773 318 M HN 0.071 nan 8.290 nan 0.000 0.463 319 E N 4.961 125.169 120.200 0.013 0.000 2.318 319 E HA 0.486 4.955 4.350 0.199 0.000 0.265 319 E C -1.326 175.257 176.600 -0.028 0.000 1.069 319 E CA -0.254 56.133 56.400 -0.021 0.000 0.893 319 E CB 0.936 30.629 29.700 -0.011 0.000 1.076 319 E HN 0.746 nan 8.360 nan 0.000 0.414 320 I N 4.734 125.279 120.570 -0.042 0.000 2.649 320 I HA 0.154 4.444 4.170 0.199 0.000 0.275 320 I C -0.534 175.562 176.117 -0.035 0.000 1.153 320 I CA -1.042 60.243 61.300 -0.026 0.000 1.069 320 I CB 1.097 39.088 38.000 -0.015 0.000 1.227 320 I HN 0.389 nan 8.210 nan 0.000 0.505 321 V N 2.328 122.220 119.914 -0.037 0.000 3.237 321 V HA 0.944 5.184 4.120 0.199 0.000 0.305 321 V C 0.832 176.907 176.094 -0.032 0.000 1.096 321 V CA 0.651 62.924 62.300 -0.046 0.000 1.130 321 V CB 0.669 32.465 31.823 -0.046 0.000 1.048 321 V HN 0.985 nan 8.190 nan 0.000 0.484 322 G N 2.004 110.783 108.800 -0.036 0.000 2.384 322 G HA2 -0.062 4.018 3.960 0.199 0.000 0.204 322 G HA3 -0.062 4.018 3.960 0.199 0.000 0.204 322 G C 0.134 175.020 174.900 -0.023 0.000 1.237 322 G CA 0.163 45.248 45.100 -0.025 0.000 1.060 322 G HN 1.139 nan 8.290 nan 0.000 0.514 323 T N 0.837 115.383 114.554 -0.015 0.000 2.371 323 T HA -0.079 4.391 4.350 0.199 0.000 0.235 323 T C 1.372 176.065 174.700 -0.012 0.000 1.379 323 T CA 1.797 63.890 62.100 -0.011 0.000 1.284 323 T CB -0.308 68.557 68.868 -0.005 0.000 0.867 323 T HN 0.517 nan 8.240 nan 0.000 0.390 324 Q N 1.977 121.774 119.800 -0.004 0.000 3.122 324 Q HA 0.337 4.796 4.340 0.199 0.000 0.360 324 Q C 0.611 176.611 176.000 -0.000 0.000 1.300 324 Q CA -0.261 55.542 55.803 -0.000 0.000 0.982 324 Q CB 0.119 28.862 28.738 0.009 0.000 1.534 324 Q HN 0.542 nan 8.270 nan 0.000 0.474 325 G N 1.000 109.792 108.800 -0.013 0.000 2.485 325 G HA2 0.242 4.321 3.960 0.199 0.000 0.260 325 G HA3 0.242 4.321 3.960 0.199 0.000 0.260 325 G C -0.436 174.451 174.900 -0.022 0.000 1.459 325 G CA -0.228 44.861 45.100 -0.018 0.000 1.060 325 G HN 0.238 nan 8.290 nan 0.000 0.546 326 K N 0.433 120.809 120.400 -0.040 0.000 2.588 326 K HA 0.312 4.751 4.320 0.199 0.000 0.250 326 K C -2.954 173.597 176.600 -0.083 0.000 0.972 326 K CA -1.598 54.657 56.287 -0.054 0.000 0.821 326 K CB 2.970 35.439 32.500 -0.051 0.000 1.249 326 K HN 0.257 nan 8.250 nan 0.000 0.442 327 P HA 0.104 nan 4.420 nan 0.000 0.274 327 P C -0.629 176.610 177.300 -0.103 0.000 1.231 327 P CA -0.341 62.679 63.100 -0.134 0.000 0.790 327 P CB 1.088 32.692 31.700 -0.160 0.000 0.951 328 A N 2.982 125.741 122.820 -0.102 0.000 2.407 328 A HA 0.482 4.921 4.320 0.199 0.000 0.248 328 A C 0.239 177.895 177.584 0.120 0.000 1.082 328 A CA -0.128 51.934 52.037 0.042 0.000 0.785 328 A CB -0.510 18.578 19.000 0.147 0.000 1.020 328 A HN 0.495 nan 8.150 nan 0.000 0.489 329 I N 0.611 121.362 120.570 0.301 0.000 2.686 329 I HA 0.561 4.851 4.170 0.199 0.000 0.295 329 I C 0.200 176.525 176.117 0.346 0.000 1.114 329 I CA -0.507 60.988 61.300 0.325 0.000 1.038 329 I CB 2.292 40.340 38.000 0.080 0.000 1.238 329 I HN 0.700 nan 8.210 nan 0.000 0.420 330 A N 3.079 126.021 122.820 0.202 0.000 2.317 330 A HA 0.459 4.898 4.320 0.199 0.000 0.327 330 A C 0.179 177.785 177.584 0.038 0.000 1.178 330 A CA -0.320 51.723 52.037 0.011 0.000 0.817 330 A CB 0.658 19.482 19.000 -0.293 0.000 1.189 330 A HN 0.932 nan 8.150 nan 0.000 0.489 331 H N 1.272 120.372 119.070 0.051 0.000 2.261 331 H HA -0.003 4.675 4.556 0.203 0.000 0.301 331 H C 0.900 176.212 175.328 -0.026 0.000 1.067 331 H CA 2.510 58.560 56.048 0.003 0.000 1.297 331 H CB 0.026 29.804 29.762 0.027 0.000 1.377 331 H HN 0.792 nan 8.280 nan 0.000 0.492 332 R N -1.130 119.498 120.500 0.214 0.000 3.728 332 R HA -0.176 4.283 4.340 0.199 0.000 0.478 332 R C -0.721 175.694 176.300 0.192 0.000 0.932 332 R CA 1.012 57.203 56.100 0.151 0.000 1.317 332 R CB -1.825 28.484 30.300 0.016 0.000 1.987 332 R HN 0.503 nan 8.270 nan 0.000 0.509 333 D N 0.139 120.778 120.400 0.399 0.000 3.279 333 D HA 0.116 4.876 4.640 0.199 0.000 0.336 333 D C -0.855 175.487 176.300 0.069 0.000 1.512 333 D CA -0.251 53.898 54.000 0.249 0.000 0.754 333 D CB 0.355 41.251 40.800 0.159 0.000 1.278 333 D HN 0.024 nan 8.370 nan 0.000 0.553 334 L N 2.200 123.327 121.223 -0.160 0.000 2.367 334 L HA 0.455 4.915 4.340 0.199 0.000 0.275 334 L C -0.182 176.478 176.870 -0.350 0.000 1.129 334 L CA 0.676 55.264 54.840 -0.420 0.000 0.839 334 L CB 0.221 42.096 42.059 -0.308 0.000 1.133 334 L HN 0.305 nan 8.230 nan 0.000 0.453 335 K N 0.984 121.141 120.400 -0.405 0.000 2.658 335 K HA 0.280 4.720 4.320 0.199 0.000 0.293 335 K C 0.323 176.793 176.600 -0.217 0.000 1.026 335 K CA -0.663 55.222 56.287 -0.670 0.000 0.871 335 K CB 0.627 32.438 32.500 -1.147 0.000 1.524 335 K HN 0.162 nan 8.250 nan 0.000 0.400 336 S N 0.145 115.837 115.700 -0.015 0.000 2.419 336 S HA -0.111 4.479 4.470 0.199 0.000 0.233 336 S C 1.033 175.714 174.600 0.136 0.000 1.016 336 S CA 1.286 59.593 58.200 0.179 0.000 0.974 336 S CB -0.320 63.138 63.200 0.431 0.000 0.786 336 S HN 0.481 nan 8.310 nan 0.000 0.492 337 K N 1.004 121.411 120.400 0.012 0.000 2.365 337 K HA 0.157 4.596 4.320 0.199 0.000 0.197 337 K C 0.642 177.261 176.600 0.033 0.000 1.042 337 K CA 0.375 56.660 56.287 -0.004 0.000 0.987 337 K CB 0.042 32.446 32.500 -0.161 0.000 0.779 337 K HN 0.137 nan 8.250 nan 0.000 0.484 338 N N 0.500 119.208 118.700 0.013 0.000 2.235 338 N HA 0.165 5.025 4.740 0.199 0.000 0.209 338 N C -0.507 175.035 175.510 0.053 0.000 1.122 338 N CA 0.297 53.382 53.050 0.059 0.000 0.845 338 N CB 0.669 39.188 38.487 0.054 0.000 1.004 338 N HN 0.090 nan 8.380 nan 0.000 0.499 339 I N 1.077 121.672 120.570 0.041 0.000 2.465 339 I HA 0.333 4.622 4.170 0.199 0.000 0.291 339 I C -0.742 175.391 176.117 0.026 0.000 1.014 339 I CA -0.722 60.596 61.300 0.030 0.000 1.093 339 I CB 1.960 39.973 38.000 0.022 0.000 1.267 339 I HN -0.318 nan 8.210 nan 0.000 0.431 340 L N 6.520 127.734 121.223 -0.015 0.000 2.334 340 L HA 0.584 5.044 4.340 0.199 0.000 0.276 340 L C -0.316 176.446 176.870 -0.181 0.000 1.014 340 L CA -1.048 53.754 54.840 -0.063 0.000 0.815 340 L CB 1.883 43.911 42.059 -0.053 0.000 1.268 340 L HN 0.339 nan 8.230 nan 0.000 0.428 341 V N -0.239 119.570 119.914 -0.176 0.000 2.383 341 V HA 0.480 4.720 4.120 0.199 0.000 0.275 341 V C 0.108 176.111 176.094 -0.152 0.000 1.036 341 V CA -0.887 61.255 62.300 -0.264 0.000 0.889 341 V CB 0.597 32.081 31.823 -0.566 0.000 0.985 341 V HN 0.664 nan 8.190 nan 0.000 0.459 342 K N 3.021 123.305 120.400 -0.193 0.000 2.132 342 K HA 0.255 4.695 4.320 0.199 0.000 0.240 342 K C 0.869 177.525 176.600 0.094 0.000 1.036 342 K CA -0.587 55.658 56.287 -0.070 0.000 0.888 342 K CB 0.926 33.377 32.500 -0.082 0.000 1.071 342 K HN 0.669 nan 8.250 nan 0.000 0.502 343 K N 1.305 121.739 120.400 0.056 0.000 2.211 343 K HA -0.130 4.309 4.320 0.199 0.000 0.203 343 K C 1.216 177.851 176.600 0.059 0.000 1.050 343 K CA 1.380 57.671 56.287 0.008 0.000 0.945 343 K CB -0.076 32.398 32.500 -0.042 0.000 0.732 343 K HN 0.597 nan 8.250 nan 0.000 0.451 344 N N -1.011 117.706 118.700 0.028 0.000 2.370 344 N HA -0.004 4.856 4.740 0.199 0.000 0.198 344 N C 0.622 176.122 175.510 -0.016 0.000 1.156 344 N CA 0.507 53.560 53.050 0.006 0.000 0.839 344 N CB 0.568 39.051 38.487 -0.006 0.000 0.989 344 N HN 0.176 nan 8.380 nan 0.000 0.468 345 G N 0.766 109.551 108.800 -0.024 0.000 2.143 345 G HA2 -0.314 3.766 3.960 0.199 0.000 0.249 345 G HA3 -0.314 3.766 3.960 0.199 0.000 0.249 345 G C 0.181 174.996 174.900 -0.143 0.000 0.981 345 G CA 0.739 45.779 45.100 -0.099 0.000 0.665 345 G HN 0.685 nan 8.290 nan 0.000 0.528 346 T N -2.578 111.904 114.554 -0.121 0.000 2.949 346 T HA 0.724 5.193 4.350 0.199 0.000 0.287 346 T C 0.367 174.977 174.700 -0.150 0.000 1.034 346 T CA -0.240 61.789 62.100 -0.117 0.000 1.018 346 T CB 2.516 71.340 68.868 -0.073 0.000 1.135 346 T HN 0.629 nan 8.240 nan 0.000 0.532 347 C N 0.995 120.225 119.300 -0.117 0.000 2.486 347 C HA 0.909 5.488 4.460 0.199 0.000 0.348 347 C C 0.363 175.310 174.990 -0.072 0.000 1.203 347 C CA -0.802 58.145 59.018 -0.118 0.000 1.911 347 C CB 0.541 28.235 27.740 -0.077 0.000 2.340 347 C HN 1.275 nan 8.230 nan 0.000 0.511 348 C N 1.237 120.491 119.300 -0.076 0.000 2.608 348 C HA 0.655 5.234 4.460 0.199 0.000 0.325 348 C C -0.726 174.290 174.990 0.043 0.000 1.147 348 C CA -0.742 58.276 59.018 0.000 0.000 1.359 348 C CB -0.488 27.244 27.740 -0.014 0.000 1.912 348 C HN 0.723 nan 8.230 nan 0.000 0.466 349 I N 3.047 123.671 120.570 0.090 0.000 2.588 349 I HA 0.503 4.793 4.170 0.199 0.000 0.283 349 I C 0.857 177.093 176.117 0.199 0.000 1.119 349 I CA 0.666 62.031 61.300 0.109 0.000 1.419 349 I CB 0.377 38.439 38.000 0.103 0.000 1.394 349 I HN 1.086 nan 8.210 nan 0.000 0.562 350 A N 4.524 127.477 122.820 0.222 0.000 2.414 350 A HA 0.577 5.016 4.320 0.199 0.000 0.278 350 A C -0.169 177.619 177.584 0.340 0.000 1.228 350 A CA -0.439 51.782 52.037 0.306 0.000 0.857 350 A CB 0.720 19.874 19.000 0.256 0.000 1.389 350 A HN 0.745 nan 8.150 nan 0.000 0.452 351 D N -0.922 119.673 120.400 0.325 0.000 3.278 351 D HA -0.116 4.644 4.640 0.199 0.000 0.233 351 D C -0.198 176.102 176.300 -0.000 0.000 1.149 351 D CA 0.662 54.803 54.000 0.235 0.000 0.957 351 D CB -0.927 40.027 40.800 0.257 0.000 0.913 351 D HN 0.462 nan 8.370 nan 0.000 0.409 352 L N 1.095 122.239 121.223 -0.131 0.000 2.741 352 L HA 0.262 4.722 4.340 0.199 0.000 0.237 352 L C 2.455 179.124 176.870 -0.335 0.000 1.178 352 L CA 0.272 54.850 54.840 -0.437 0.000 0.973 352 L CB 0.250 41.895 42.059 -0.691 0.000 1.255 352 L HN 0.357 nan 8.230 nan 0.000 0.498 353 G N 0.572 109.259 108.800 -0.189 0.000 2.470 353 G HA2 -0.146 3.934 3.960 0.199 0.000 0.220 353 G HA3 -0.146 3.934 3.960 0.199 0.000 0.220 353 G C 1.266 176.047 174.900 -0.199 0.000 1.121 353 G CA 0.457 45.470 45.100 -0.146 0.000 0.766 353 G HN 0.366 nan 8.290 nan 0.000 0.553 354 L N 0.587 121.653 121.223 -0.262 0.000 2.818 354 L HA 0.449 4.909 4.340 0.199 0.000 0.243 354 L C 1.300 178.026 176.870 -0.241 0.000 1.185 354 L CA -0.638 54.068 54.840 -0.223 0.000 0.988 354 L CB 0.377 42.314 42.059 -0.202 0.000 1.292 354 L HN 0.168 nan 8.230 nan 0.000 0.519 355 A N 0.808 123.455 122.820 -0.289 0.000 2.366 355 A HA 0.544 4.983 4.320 0.199 0.000 0.249 355 A C -0.011 177.447 177.584 -0.209 0.000 1.084 355 A CA -0.228 51.651 52.037 -0.263 0.000 0.794 355 A CB 0.593 19.421 19.000 -0.287 0.000 1.034 355 A HN 0.077 nan 8.150 nan 0.000 0.491 356 V N -0.279 119.525 119.914 -0.184 0.000 2.680 356 V HA 0.795 5.035 4.120 0.199 0.000 0.309 356 V C -0.150 175.970 176.094 0.043 0.000 1.052 356 V CA -1.111 61.100 62.300 -0.149 0.000 0.908 356 V CB 1.509 33.109 31.823 -0.373 0.000 1.001 356 V HN 0.996 nan 8.190 nan 0.000 0.431 357 R N 2.488 122.985 120.500 -0.005 0.000 2.514 357 R HA 0.435 4.895 4.340 0.199 0.000 0.301 357 R C -1.174 175.024 176.300 -0.170 0.000 0.962 357 R CA -0.519 55.550 56.100 -0.051 0.000 0.882 357 R CB 1.434 31.674 30.300 -0.100 0.000 1.143 357 R HN 1.134 nan 8.270 nan 0.000 0.452 358 H N 3.595 122.268 119.070 -0.662 0.000 2.517 358 H HA 0.165 4.840 4.556 0.198 0.000 0.317 358 H C -1.007 174.047 175.328 -0.457 0.000 1.080 358 H CA -0.437 55.092 56.048 -0.865 0.000 1.301 358 H CB 1.158 29.792 29.762 -1.880 0.000 1.425 358 H HN 0.523 nan 8.280 nan 0.000 0.471 359 D N 3.847 123.928 120.400 -0.532 0.000 2.456 359 D HA -0.018 4.741 4.640 0.199 0.000 0.219 359 D C 1.189 177.040 176.300 -0.749 0.000 1.126 359 D CA 0.009 53.724 54.000 -0.476 0.000 0.890 359 D CB 1.209 41.869 40.800 -0.234 0.000 1.025 359 D HN 0.690 nan 8.370 nan 0.000 0.511 360 S N 1.409 116.627 115.700 -0.804 0.000 2.474 360 S HA -0.134 4.456 4.470 0.199 0.000 0.235 360 S C 1.861 176.285 174.600 -0.293 0.000 0.997 360 S CA 0.631 58.459 58.200 -0.620 0.000 0.949 360 S CB 0.218 63.197 63.200 -0.368 0.000 0.766 360 S HN 0.417 nan 8.310 nan 0.000 0.517 361 A N 2.571 125.247 122.820 -0.240 0.000 1.832 361 A HA -0.033 4.407 4.320 0.199 0.000 0.214 361 A C 2.555 180.071 177.584 -0.114 0.000 1.200 361 A CA 2.118 54.070 52.037 -0.142 0.000 0.610 361 A CB -1.599 17.329 19.000 -0.118 0.000 0.842 361 A HN 0.761 nan 8.150 nan 0.000 0.444 362 T N -4.418 110.066 114.554 -0.117 0.000 3.107 362 T HA 0.128 4.597 4.350 0.199 0.000 0.249 362 T C 0.611 175.276 174.700 -0.058 0.000 1.096 362 T CA 0.975 63.032 62.100 -0.073 0.000 1.012 362 T CB 0.083 68.916 68.868 -0.058 0.000 0.977 362 T HN 0.520 nan 8.240 nan 0.000 0.527 363 D N 1.874 122.216 120.400 -0.096 0.000 3.012 363 D HA -0.166 4.593 4.640 0.199 0.000 0.222 363 D C 0.182 176.542 176.300 0.100 0.000 1.167 363 D CA 1.425 55.442 54.000 0.029 0.000 0.854 363 D CB -1.477 39.351 40.800 0.046 0.000 1.107 363 D HN 0.769 nan 8.370 nan 0.000 0.421 364 T N -1.790 112.777 114.554 0.021 0.000 2.897 364 T HA 0.708 5.178 4.350 0.199 0.000 0.278 364 T C 0.881 175.640 174.700 0.099 0.000 0.981 364 T CA -0.840 61.292 62.100 0.053 0.000 0.973 364 T CB 1.936 70.809 68.868 0.008 0.000 1.092 364 T HN 0.177 nan 8.240 nan 0.000 0.543 365 I N 1.383 122.008 120.570 0.091 0.000 2.406 365 I HA 0.259 4.549 4.170 0.199 0.000 0.290 365 I C -0.572 175.558 176.117 0.020 0.000 0.999 365 I CA -0.909 60.442 61.300 0.085 0.000 1.124 365 I CB 1.757 39.851 38.000 0.156 0.000 1.289 365 I HN 0.801 nan 8.210 nan 0.000 0.441 366 D N 8.242 128.630 120.400 -0.020 0.000 2.416 366 D HA 0.216 4.976 4.640 0.199 0.000 0.240 366 D C 0.200 176.475 176.300 -0.043 0.000 1.250 366 D CA -0.134 53.845 54.000 -0.034 0.000 0.967 366 D CB 0.249 41.015 40.800 -0.057 0.000 1.059 366 D HN 0.271 nan 8.370 nan 0.000 0.512 367 I N 1.727 122.281 120.570 -0.026 0.000 3.045 367 I HA 0.140 4.430 4.170 0.199 0.000 0.288 367 I C 0.979 177.072 176.117 -0.040 0.000 1.238 367 I CA -0.501 60.776 61.300 -0.038 0.000 1.396 367 I CB 0.529 38.527 38.000 -0.004 0.000 1.355 367 I HN 0.453 nan 8.210 nan 0.000 0.601 368 A N 6.223 129.011 122.820 -0.053 0.000 2.305 368 A HA 0.607 5.047 4.320 0.199 0.000 0.322 368 A C -2.218 175.364 177.584 -0.003 0.000 1.187 368 A CA -1.333 50.678 52.037 -0.042 0.000 0.825 368 A CB 0.308 19.259 19.000 -0.081 0.000 1.164 368 A HN 0.550 nan 8.150 nan 0.000 0.498 369 P HA 0.239 nan 4.420 nan 0.000 0.274 369 P C -1.144 176.195 177.300 0.065 0.000 1.504 369 P CA -0.078 63.050 63.100 0.047 0.000 1.011 369 P CB 0.327 32.062 31.700 0.059 0.000 1.366 370 N N 2.539 121.284 118.700 0.075 0.000 3.261 370 N HA 0.046 4.905 4.740 0.199 0.000 0.248 370 N C -1.783 173.824 175.510 0.162 0.000 1.498 370 N CA -0.404 52.711 53.050 0.108 0.000 0.884 370 N CB 1.079 39.606 38.487 0.067 0.000 1.428 370 N HN 0.295 nan 8.380 nan 0.000 0.517 371 H N 0.682 119.789 119.070 0.063 0.000 2.386 371 H HA 0.488 5.090 4.556 0.076 0.000 0.232 371 H C -1.038 174.334 175.328 0.073 0.000 1.416 371 H CA -0.173 55.912 56.048 0.062 0.000 1.285 371 H CB -0.169 29.633 29.762 0.066 0.000 1.625 371 H HN 0.676 nan 8.280 nan 0.000 0.521 372 R N 1.106 121.550 120.500 -0.093 0.000 3.971 372 R HA 0.317 4.776 4.340 0.199 0.000 0.243 372 R C -2.060 174.216 176.300 -0.039 0.000 1.054 372 R CA -0.628 55.415 56.100 -0.095 0.000 1.243 372 R CB -0.290 30.014 30.300 0.007 0.000 1.244 372 R HN 0.093 nan 8.270 nan 0.000 0.547 373 V N 2.192 122.091 119.914 -0.025 0.000 4.089 373 V HA 0.708 4.948 4.120 0.199 0.000 0.267 373 V C 0.889 176.993 176.094 0.017 0.000 0.997 373 V CA 0.710 63.011 62.300 0.001 0.000 0.788 373 V CB 1.015 32.851 31.823 0.021 0.000 1.175 373 V HN 0.908 nan 8.190 nan 0.000 0.383 374 G N -0.332 108.496 108.800 0.047 0.000 2.509 374 G HA2 0.363 4.443 3.960 0.199 0.000 0.269 374 G HA3 0.363 4.443 3.960 0.199 0.000 0.269 374 G C -0.442 174.528 174.900 0.115 0.000 1.416 374 G CA -0.072 45.073 45.100 0.075 0.000 1.052 374 G HN 0.730 nan 8.290 nan 0.000 0.542 375 T N 0.851 115.492 114.554 0.145 0.000 2.737 375 T HA 0.172 4.641 4.350 0.199 0.000 0.296 375 T C 1.356 176.175 174.700 0.199 0.000 0.922 375 T CA -0.150 62.057 62.100 0.179 0.000 1.079 375 T CB 1.363 70.344 68.868 0.188 0.000 0.892 375 T HN 0.472 nan 8.240 nan 0.000 0.514 376 K N 2.591 123.077 120.400 0.143 0.000 2.074 376 K HA -0.195 4.244 4.320 0.199 0.000 0.209 376 K C 2.402 179.063 176.600 0.103 0.000 1.048 376 K CA 1.250 57.595 56.287 0.097 0.000 0.926 376 K CB -0.019 32.511 32.500 0.051 0.000 0.713 376 K HN 0.392 nan 8.250 nan 0.000 0.444 377 R N 0.083 120.669 120.500 0.143 0.000 2.105 377 R HA -0.177 4.282 4.340 0.199 0.000 0.239 377 R C 1.392 177.729 176.300 0.061 0.000 1.135 377 R CA 1.642 57.788 56.100 0.078 0.000 0.967 377 R CB -0.078 30.289 30.300 0.112 0.000 0.861 377 R HN 0.265 nan 8.270 nan 0.000 0.442 378 Y N -0.419 119.970 120.300 0.147 0.000 2.466 378 Y HA 0.207 4.877 4.550 0.200 0.000 0.272 378 Y C 0.490 176.551 175.900 0.268 0.000 1.169 378 Y CA -0.173 58.049 58.100 0.204 0.000 1.285 378 Y CB 0.100 38.652 38.460 0.154 0.000 1.078 378 Y HN -0.047 nan 8.280 nan 0.000 0.523 379 M N 0.953 120.725 119.600 0.288 0.000 2.261 379 M HA 0.088 4.687 4.480 0.199 0.000 0.350 379 M C 0.724 177.082 176.300 0.097 0.000 1.343 379 M CA 0.069 55.473 55.300 0.172 0.000 1.003 379 M CB 0.326 32.967 32.600 0.069 0.000 1.848 379 M HN 0.234 nan 8.290 nan 0.000 0.456 380 A N 5.682 128.500 122.820 -0.003 0.000 2.366 380 A HA 0.288 4.727 4.320 0.199 0.000 0.249 380 A C -1.691 175.653 177.584 -0.401 0.000 1.084 380 A CA -1.336 50.455 52.037 -0.411 0.000 0.794 380 A CB -0.286 18.599 19.000 -0.191 0.000 1.034 380 A HN 0.618 nan 8.150 nan 0.000 0.491 381 P HA -0.228 nan 4.420 nan 0.000 0.217 381 P C 0.830 178.010 177.300 -0.200 0.000 1.162 381 P CA 2.071 64.979 63.100 -0.320 0.000 0.901 381 P CB 0.076 31.603 31.700 -0.288 0.000 0.793 382 E N -0.867 119.224 120.200 -0.181 0.000 2.118 382 E HA -0.124 4.346 4.350 0.199 0.000 0.195 382 E C 1.969 178.499 176.600 -0.117 0.000 0.992 382 E CA 0.972 57.290 56.400 -0.137 0.000 0.804 382 E CB -1.398 28.217 29.700 -0.142 0.000 0.741 382 E HN 0.093 nan 8.360 nan 0.000 0.458 383 V N 0.836 120.683 119.914 -0.112 0.000 2.358 383 V HA -0.198 4.041 4.120 0.199 0.000 0.246 383 V C 2.194 178.251 176.094 -0.062 0.000 1.047 383 V CA 1.339 63.599 62.300 -0.068 0.000 1.035 383 V CB -0.479 31.326 31.823 -0.030 0.000 0.658 383 V HN 0.225 nan 8.190 nan 0.000 0.452 384 L N 1.109 122.279 121.223 -0.087 0.000 1.994 384 L HA -0.169 4.290 4.340 0.199 0.000 0.208 384 L C 2.141 178.967 176.870 -0.075 0.000 1.071 384 L CA 2.067 56.857 54.840 -0.083 0.000 0.745 384 L CB -0.764 41.224 42.059 -0.118 0.000 0.892 384 L HN 0.563 nan 8.230 nan 0.000 0.431 385 D N -1.944 118.406 120.400 -0.084 0.000 2.336 385 D HA -0.091 4.669 4.640 0.199 0.000 0.229 385 D C 0.371 176.635 176.300 -0.059 0.000 1.061 385 D CA 0.058 54.016 54.000 -0.070 0.000 0.875 385 D CB -0.414 40.342 40.800 -0.074 0.000 0.904 385 D HN 0.193 nan 8.370 nan 0.000 0.525 386 D N -0.442 119.923 120.400 -0.058 0.000 2.697 386 D HA -0.207 4.553 4.640 0.199 0.000 0.238 386 D C 0.321 176.588 176.300 -0.056 0.000 1.152 386 D CA 1.107 55.078 54.000 -0.048 0.000 0.666 386 D CB -1.208 39.572 40.800 -0.032 0.000 1.037 386 D HN 0.316 nan 8.370 nan 0.000 0.423 387 S N -0.968 114.688 115.700 -0.073 0.000 2.603 387 S HA 0.177 4.766 4.470 0.199 0.000 0.232 387 S C 0.920 175.459 174.600 -0.102 0.000 1.016 387 S CA -0.633 57.520 58.200 -0.079 0.000 0.976 387 S CB 0.189 63.342 63.200 -0.078 0.000 0.921 387 S HN 0.511 nan 8.310 nan 0.000 0.516 388 I N 2.950 123.450 120.570 -0.117 0.000 2.556 388 I HA 0.164 4.453 4.170 0.199 0.000 0.284 388 I C 0.089 176.106 176.117 -0.167 0.000 1.114 388 I CA -0.286 60.914 61.300 -0.167 0.000 1.418 388 I CB 0.649 38.526 38.000 -0.204 0.000 1.394 388 I HN 0.284 nan 8.210 nan 0.000 0.552 389 N N 7.392 125.974 118.700 -0.198 0.000 2.508 389 N HA 0.145 5.004 4.740 0.199 0.000 0.253 389 N C 0.446 175.848 175.510 -0.179 0.000 1.145 389 N CA -0.471 52.487 53.050 -0.154 0.000 0.973 389 N CB 0.489 38.859 38.487 -0.195 0.000 1.305 389 N HN 0.714 nan 8.380 nan 0.000 0.506 390 M N 2.119 121.647 119.600 -0.121 0.000 2.752 390 M HA -0.062 4.538 4.480 0.199 0.000 0.214 390 M C 1.471 177.878 176.300 0.178 0.000 1.123 390 M CA 0.826 56.094 55.300 -0.054 0.000 1.017 390 M CB -0.062 32.631 32.600 0.154 0.000 1.785 390 M HN 0.450 nan 8.290 nan 0.000 0.499 391 K N -0.943 119.537 120.400 0.133 0.000 2.402 391 K HA 0.071 4.510 4.320 0.199 0.000 0.203 391 K C -0.545 176.186 176.600 0.218 0.000 1.077 391 K CA 0.094 56.504 56.287 0.204 0.000 1.051 391 K CB 0.679 33.285 32.500 0.176 0.000 0.907 391 K HN 0.200 nan 8.250 nan 0.000 0.554 392 H N -0.297 118.772 119.070 -0.002 0.000 2.595 392 H HA 0.120 4.795 4.556 0.198 0.000 0.313 392 H C 0.084 175.403 175.328 -0.015 0.000 1.023 392 H CA -0.603 55.434 56.048 -0.018 0.000 1.218 392 H CB 0.913 30.628 29.762 -0.078 0.000 1.403 392 H HN -0.015 nan 8.280 nan 0.000 0.477 393 F N 2.347 122.249 119.950 -0.079 0.000 2.120 393 F HA -0.240 4.404 4.527 0.195 0.000 0.300 393 F C 1.985 177.764 175.800 -0.035 0.000 1.095 393 F CA 1.658 59.636 58.000 -0.036 0.000 1.249 393 F CB 0.296 38.978 39.000 -0.530 0.000 0.995 393 F HN 0.557 nan 8.300 nan 0.000 0.480 394 E N 0.040 120.197 120.200 -0.071 0.000 2.130 394 E HA -0.196 4.274 4.350 0.199 0.000 0.196 394 E C 2.429 178.903 176.600 -0.210 0.000 0.998 394 E CA 1.420 57.740 56.400 -0.133 0.000 0.806 394 E CB -0.647 29.041 29.700 -0.019 0.000 0.738 394 E HN 0.378 nan 8.360 nan 0.000 0.459 395 S N 0.333 115.893 115.700 -0.232 0.000 2.370 395 S HA -0.134 4.455 4.470 0.199 0.000 0.226 395 S C 1.723 176.094 174.600 -0.383 0.000 1.033 395 S CA 0.982 58.990 58.200 -0.320 0.000 1.011 395 S CB -0.333 62.614 63.200 -0.421 0.000 0.852 395 S HN 0.195 nan 8.310 nan 0.000 0.457 396 F N 1.919 121.695 119.950 -0.289 0.000 2.102 396 F HA -0.044 4.604 4.527 0.202 0.000 0.298 396 F C 2.278 177.866 175.800 -0.353 0.000 1.105 396 F CA 0.949 58.755 58.000 -0.322 0.000 1.239 396 F CB -0.506 38.219 39.000 -0.459 0.000 0.991 396 F HN 0.096 nan 8.300 nan 0.000 0.474 397 K N 0.044 120.207 120.400 -0.394 0.000 2.097 397 K HA -0.161 4.279 4.320 0.199 0.000 0.206 397 K C 2.134 178.645 176.600 -0.149 0.000 1.049 397 K CA 1.388 57.360 56.287 -0.525 0.000 0.933 397 K CB -0.325 31.732 32.500 -0.738 0.000 0.717 397 K HN 0.244 nan 8.250 nan 0.000 0.442 398 R N 0.505 120.938 120.500 -0.111 0.000 2.120 398 R HA -0.078 4.382 4.340 0.199 0.000 0.234 398 R C 2.348 178.686 176.300 0.064 0.000 1.123 398 R CA 1.195 57.292 56.100 -0.006 0.000 0.975 398 R CB -0.289 29.990 30.300 -0.036 0.000 0.866 398 R HN 0.196 nan 8.270 nan 0.000 0.446 399 A N 1.121 123.963 122.820 0.037 0.000 1.929 399 A HA -0.145 4.295 4.320 0.199 0.000 0.216 399 A C 1.441 179.148 177.584 0.204 0.000 1.176 399 A CA 1.438 53.542 52.037 0.110 0.000 0.628 399 A CB -0.194 18.847 19.000 0.069 0.000 0.816 399 A HN 0.125 nan 8.150 nan 0.000 0.444 400 D N 0.200 120.705 120.400 0.176 0.000 2.144 400 D HA -0.121 4.639 4.640 0.199 0.000 0.199 400 D C 1.894 178.294 176.300 0.167 0.000 0.984 400 D CA 0.909 55.031 54.000 0.203 0.000 0.834 400 D CB -0.206 40.780 40.800 0.310 0.000 0.955 400 D HN 0.326 nan 8.370 nan 0.000 0.465 401 I N 0.460 121.134 120.570 0.175 0.000 2.179 401 I HA -0.270 4.020 4.170 0.199 0.000 0.242 401 I C 2.389 178.567 176.117 0.102 0.000 1.088 401 I CA 0.946 62.302 61.300 0.093 0.000 1.357 401 I CB -1.312 36.752 38.000 0.106 0.000 1.051 401 I HN 0.085 nan 8.210 nan 0.000 0.409 402 Y N 2.253 122.618 120.300 0.109 0.000 2.081 402 Y HA -0.312 4.357 4.550 0.198 0.000 0.280 402 Y C 2.627 178.681 175.900 0.257 0.000 1.163 402 Y CA 2.418 60.647 58.100 0.215 0.000 1.135 402 Y CB -0.339 38.238 38.460 0.195 0.000 0.970 402 Y HN 0.115 nan 8.280 nan 0.000 0.498 403 A N 0.754 123.676 122.820 0.171 0.000 1.902 403 A HA -0.255 4.184 4.320 0.199 0.000 0.217 403 A C 2.488 180.126 177.584 0.089 0.000 1.181 403 A CA 1.926 54.058 52.037 0.158 0.000 0.623 403 A CB -1.001 18.168 19.000 0.281 0.000 0.818 403 A HN 0.724 nan 8.150 nan 0.000 0.443 404 M N -0.165 119.421 119.600 -0.024 0.000 2.149 404 M HA -0.125 4.474 4.480 0.199 0.000 0.261 404 M C 2.043 178.134 176.300 -0.349 0.000 1.064 404 M CA 1.921 57.099 55.300 -0.203 0.000 1.102 404 M CB -0.474 31.916 32.600 -0.349 0.000 1.369 404 M HN 0.413 nan 8.290 nan 0.000 0.408 405 G N 0.776 109.415 108.800 -0.269 0.000 2.440 405 G HA2 -0.228 3.851 3.960 0.199 0.000 0.218 405 G HA3 -0.228 3.851 3.960 0.199 0.000 0.218 405 G C 1.392 176.461 174.900 0.282 0.000 1.154 405 G CA 1.097 46.062 45.100 -0.225 0.000 0.767 405 G HN 0.495 nan 8.290 nan 0.000 0.552 406 L N 0.185 121.629 121.223 0.367 0.000 2.046 406 L HA -0.102 4.357 4.340 0.199 0.000 0.208 406 L C 2.987 180.119 176.870 0.436 0.000 1.077 406 L CA 0.514 55.532 54.840 0.296 0.000 0.747 406 L CB -0.600 41.402 42.059 -0.095 0.000 0.896 406 L HN 0.100 nan 8.230 nan 0.000 0.432 407 V N -0.686 119.463 119.914 0.392 0.000 2.343 407 V HA -0.265 3.974 4.120 0.199 0.000 0.247 407 V C 2.369 178.774 176.094 0.519 0.000 1.051 407 V CA 1.633 64.201 62.300 0.446 0.000 1.036 407 V CB -0.626 31.395 31.823 0.331 0.000 0.654 407 V HN 0.219 nan 8.190 nan 0.000 0.451 408 F N -0.912 119.161 119.950 0.204 0.000 2.202 408 F HA -0.169 4.479 4.527 0.200 0.000 0.301 408 F C 2.137 178.038 175.800 0.168 0.000 1.082 408 F CA 0.909 58.974 58.000 0.109 0.000 1.313 408 F CB -1.043 37.966 39.000 0.015 0.000 1.024 408 F HN 0.325 nan 8.300 nan 0.000 0.495 409 W N 1.529 123.039 121.300 0.349 0.000 2.379 409 W HA -0.153 4.626 4.660 0.199 0.000 0.307 409 W C 2.247 178.933 176.519 0.278 0.000 1.200 409 W CA 1.987 59.548 57.345 0.361 0.000 1.297 409 W CB -0.427 29.320 29.460 0.477 0.000 1.140 409 W HN 0.059 nan 8.180 nan 0.000 0.507 410 E N 0.180 120.667 120.200 0.478 0.000 2.085 410 E HA -0.273 4.196 4.350 0.199 0.000 0.194 410 E C 2.084 178.748 176.600 0.107 0.000 0.994 410 E CA 2.058 58.612 56.400 0.256 0.000 0.801 410 E CB -0.522 29.474 29.700 0.493 0.000 0.743 410 E HN 0.397 nan 8.360 nan 0.000 0.453 411 I N 1.062 121.707 120.570 0.124 0.000 2.163 411 I HA -0.244 4.046 4.170 0.199 0.000 0.240 411 I C 2.644 178.691 176.117 -0.117 0.000 1.081 411 I CA 0.921 62.234 61.300 0.022 0.000 1.353 411 I CB -0.439 37.552 38.000 -0.016 0.000 1.054 411 I HN 0.068 nan 8.210 nan 0.000 0.407 412 A N 0.878 123.553 122.820 -0.241 0.000 1.917 412 A HA -0.291 4.149 4.320 0.199 0.000 0.219 412 A C 2.425 179.808 177.584 -0.336 0.000 1.182 412 A CA 2.074 53.812 52.037 -0.499 0.000 0.633 412 A CB -0.818 17.598 19.000 -0.974 0.000 0.819 412 A HN 0.364 nan 8.150 nan 0.000 0.448 413 R N -0.663 119.732 120.500 -0.175 0.000 2.139 413 R HA -0.117 4.343 4.340 0.199 0.000 0.243 413 R C 1.609 177.903 176.300 -0.010 0.000 1.145 413 R CA 1.420 57.504 56.100 -0.028 0.000 0.976 413 R CB -0.120 29.892 30.300 -0.482 0.000 0.866 413 R HN 0.406 nan 8.270 nan 0.000 0.449 414 R N -0.682 119.786 120.500 -0.052 0.000 2.359 414 R HA 0.065 4.524 4.340 0.199 0.000 0.231 414 R C -0.005 176.253 176.300 -0.071 0.000 0.913 414 R CA -0.059 56.022 56.100 -0.032 0.000 1.075 414 R CB -0.012 30.276 30.300 -0.020 0.000 1.087 414 R HN 0.137 nan 8.270 nan 0.000 0.515 415 C N 2.379 121.634 119.300 -0.075 0.000 2.610 415 C HA 0.195 4.775 4.460 0.199 0.000 0.382 415 C C 0.982 175.956 174.990 -0.027 0.000 1.287 415 C CA -0.173 58.788 59.018 -0.095 0.000 1.640 415 C CB -0.678 26.961 27.740 -0.169 0.000 2.335 415 C HN 0.285 nan 8.230 nan 0.000 0.577 416 S N 6.073 121.737 115.700 -0.061 0.000 2.465 416 S HA 0.668 5.258 4.470 0.199 0.000 0.279 416 S C -0.546 174.064 174.600 0.016 0.000 1.201 416 S CA -0.423 57.778 58.200 0.002 0.000 1.053 416 S CB -0.034 63.089 63.200 -0.128 0.000 0.953 416 S HN 0.701 nan 8.310 nan 0.000 0.488 417 I N 3.746 124.350 120.570 0.057 0.000 2.534 417 I HA 0.418 4.707 4.170 0.199 0.000 0.288 417 I C 0.953 177.097 176.117 0.046 0.000 1.077 417 I CA -0.746 60.574 61.300 0.033 0.000 1.051 417 I CB 1.729 39.743 38.000 0.023 0.000 1.234 417 I HN 0.859 nan 8.210 nan 0.000 0.425 418 G N 4.016 112.835 108.800 0.031 0.000 2.225 418 G HA2 -0.159 3.920 3.960 0.199 0.000 0.267 418 G HA3 -0.159 3.920 3.960 0.199 0.000 0.267 418 G C 1.034 175.959 174.900 0.042 0.000 1.024 418 G CA 0.633 45.751 45.100 0.029 0.000 0.784 418 G HN 1.625 nan 8.290 nan 0.000 0.507 419 G N -1.213 107.626 108.800 0.066 0.000 2.189 419 G HA2 -0.290 3.790 3.960 0.199 0.000 0.267 419 G HA3 -0.290 3.790 3.960 0.199 0.000 0.267 419 G C 0.560 175.537 174.900 0.128 0.000 0.975 419 G CA 0.873 46.034 45.100 0.102 0.000 0.644 419 G HN 1.792 nan 8.290 nan 0.000 0.537 420 I N 2.235 122.865 120.570 0.101 0.000 2.359 420 I HA 0.675 4.964 4.170 0.199 0.000 0.294 420 I C 0.296 176.484 176.117 0.118 0.000 0.987 420 I CA -0.841 60.476 61.300 0.029 0.000 1.225 420 I CB 0.649 38.657 38.000 0.013 0.000 1.366 420 I HN 0.438 nan 8.210 nan 0.000 0.466 421 H N 3.864 122.939 119.070 0.009 0.000 2.987 421 H HA 0.455 5.130 4.556 0.199 0.000 0.316 421 H C -1.731 173.590 175.328 -0.012 0.000 1.380 421 H CA -1.010 55.045 56.048 0.012 0.000 1.160 421 H CB 0.791 30.550 29.762 -0.006 0.000 1.865 421 H HN 0.374 nan 8.280 nan 0.000 0.521 422 E N 0.753 120.987 120.200 0.057 0.000 2.254 422 E HA 0.227 4.697 4.350 0.199 0.000 0.261 422 E C -0.382 176.234 176.600 0.027 0.000 1.051 422 E CA -0.548 55.828 56.400 -0.040 0.000 0.902 422 E CB 0.735 30.385 29.700 -0.083 0.000 1.168 422 E HN 0.430 nan 8.360 nan 0.000 0.423 423 D N 0.080 120.453 120.400 -0.046 0.000 2.377 423 D HA -0.000 4.759 4.640 0.199 0.000 0.245 423 D C -0.314 175.935 176.300 -0.084 0.000 1.196 423 D CA -0.214 53.776 54.000 -0.016 0.000 0.962 423 D CB 0.201 40.973 40.800 -0.046 0.000 1.127 423 D HN 0.342 nan 8.370 nan 0.000 0.471 424 Y N 0.439 120.667 120.300 -0.120 0.000 2.425 424 Y HA 0.123 4.792 4.550 0.198 0.000 0.331 424 Y C -0.297 175.507 175.900 -0.160 0.000 1.157 424 Y CA 0.505 58.518 58.100 -0.145 0.000 1.372 424 Y CB 0.485 38.844 38.460 -0.169 0.000 1.253 424 Y HN 0.065 nan 8.280 nan 0.000 0.536 425 Q N 5.300 124.255 119.800 -1.408 0.000 2.418 425 Q HA 0.403 4.862 4.340 0.199 0.000 0.282 425 Q C -1.385 174.163 176.000 -0.755 0.000 1.044 425 Q CA -0.895 54.341 55.803 -0.945 0.000 0.813 425 Q CB 2.558 30.712 28.738 -0.974 0.000 1.428 425 Q HN 0.833 nan 8.270 nan 0.000 0.402 426 L N 2.160 123.325 121.223 -0.097 0.000 2.399 426 L HA 0.419 4.878 4.340 0.199 0.000 0.266 426 L C -2.078 174.931 176.870 0.230 0.000 1.114 426 L CA -1.740 53.242 54.840 0.237 0.000 0.804 426 L CB 0.719 42.989 42.059 0.352 0.000 1.146 426 L HN 0.246 nan 8.230 nan 0.000 0.451 427 P HA -0.050 nan 4.420 nan 0.000 0.265 427 P C -0.944 176.194 177.300 -0.269 0.000 1.187 427 P CA 0.381 63.219 63.100 -0.437 0.000 0.766 427 P CB 0.068 31.412 31.700 -0.595 0.000 0.820 428 Y N 0.078 120.150 120.300 -0.379 0.000 4.490 428 Y HA -0.288 4.381 4.550 0.199 0.000 0.233 428 Y C 1.414 177.198 175.900 -0.193 0.000 1.101 428 Y CA 0.908 58.819 58.100 -0.314 0.000 2.010 428 Y CB -3.361 34.930 38.460 -0.281 0.000 1.622 428 Y HN 0.501 nan 8.280 nan 0.000 0.675 429 Y N 0.447 120.734 120.300 -0.022 0.000 2.315 429 Y HA -0.114 4.556 4.550 0.198 0.000 0.288 429 Y C 1.686 177.601 175.900 0.026 0.000 1.154 429 Y CA 1.483 59.603 58.100 0.033 0.000 1.229 429 Y CB -0.421 38.072 38.460 0.056 0.000 0.980 429 Y HN 0.332 nan 8.280 nan 0.000 0.540 430 D N -0.263 119.567 120.400 -0.950 0.000 2.328 430 D HA 0.046 4.806 4.640 0.199 0.000 0.221 430 D C 1.022 177.137 176.300 -0.308 0.000 1.072 430 D CA 0.287 53.872 54.000 -0.692 0.000 0.850 430 D CB -0.273 39.981 40.800 -0.910 0.000 0.922 430 D HN 0.568 nan 8.370 nan 0.000 0.516 431 L N -0.508 120.598 121.223 -0.195 0.000 3.017 431 L HA 0.190 4.650 4.340 0.199 0.000 0.265 431 L C 0.207 177.028 176.870 -0.082 0.000 1.128 431 L CA -0.120 54.652 54.840 -0.113 0.000 0.984 431 L CB 1.168 43.179 42.059 -0.080 0.000 1.464 431 L HN -0.053 nan 8.230 nan 0.000 0.556 432 V N -3.873 116.008 119.914 -0.054 0.000 3.074 432 V HA 0.724 4.964 4.120 0.199 0.000 0.314 432 V C -2.721 173.373 176.094 -0.001 0.000 1.117 432 V CA -1.929 60.347 62.300 -0.041 0.000 1.014 432 V CB 1.318 33.105 31.823 -0.060 0.000 1.057 432 V HN -0.155 nan 8.190 nan 0.000 0.438 433 P HA 0.453 nan 4.420 nan 0.000 0.282 433 P C -0.410 176.917 177.300 0.044 0.000 1.287 433 P CA -0.365 62.749 63.100 0.024 0.000 0.792 433 P CB 0.487 32.194 31.700 0.012 0.000 1.163 434 S N 0.280 116.013 115.700 0.056 0.000 2.576 434 S HA 0.132 4.721 4.470 0.199 0.000 0.276 434 S C -0.001 174.629 174.600 0.050 0.000 1.339 434 S CA 0.149 58.390 58.200 0.069 0.000 1.039 434 S CB -0.406 62.838 63.200 0.073 0.000 0.902 434 S HN 0.697 nan 8.310 nan 0.000 0.516 435 D N 1.130 121.563 120.400 0.055 0.000 2.812 435 D HA -0.103 4.657 4.640 0.199 0.000 0.237 435 D C -2.631 173.688 176.300 0.031 0.000 1.162 435 D CA -0.105 53.921 54.000 0.043 0.000 0.740 435 D CB -0.852 39.968 40.800 0.033 0.000 1.000 435 D HN 0.216 nan 8.370 nan 0.000 0.416 436 P HA 0.189 nan 4.420 nan 0.000 0.271 436 P C -0.170 177.129 177.300 -0.001 0.000 1.218 436 P CA -0.427 62.673 63.100 0.002 0.000 0.780 436 P CB 0.938 32.627 31.700 -0.017 0.000 0.901 437 S N 0.772 116.464 115.700 -0.013 0.000 2.669 437 S HA 0.188 4.778 4.470 0.199 0.000 0.270 437 S C 1.310 175.894 174.600 -0.027 0.000 1.225 437 S CA -0.702 57.491 58.200 -0.012 0.000 0.991 437 S CB 0.266 63.458 63.200 -0.013 0.000 0.987 437 S HN 0.154 nan 8.310 nan 0.000 0.552 438 V N 1.125 121.025 119.914 -0.023 0.000 2.255 438 V HA -0.156 4.084 4.120 0.199 0.000 0.247 438 V C 2.901 178.963 176.094 -0.054 0.000 1.051 438 V CA 2.134 64.413 62.300 -0.035 0.000 1.018 438 V CB -1.084 30.724 31.823 -0.025 0.000 0.641 438 V HN 0.919 nan 8.190 nan 0.000 0.445 439 E N 0.141 120.314 120.200 -0.045 0.000 2.114 439 E HA -0.280 4.190 4.350 0.199 0.000 0.199 439 E C 2.242 178.802 176.600 -0.067 0.000 1.008 439 E CA 1.960 58.330 56.400 -0.051 0.000 0.810 439 E CB -0.160 29.517 29.700 -0.037 0.000 0.739 439 E HN 0.734 nan 8.360 nan 0.000 0.456 440 E N -0.669 119.490 120.200 -0.067 0.000 2.106 440 E HA -0.128 4.342 4.350 0.199 0.000 0.192 440 E C 2.079 178.602 176.600 -0.129 0.000 0.984 440 E CA 0.780 57.131 56.400 -0.083 0.000 0.806 440 E CB -0.015 29.645 29.700 -0.066 0.000 0.750 440 E HN 0.195 nan 8.360 nan 0.000 0.458 441 M N 0.116 119.630 119.600 -0.144 0.000 2.236 441 M HA -0.045 4.554 4.480 0.199 0.000 0.266 441 M C 2.230 178.395 176.300 -0.225 0.000 1.070 441 M CA 1.153 56.317 55.300 -0.227 0.000 1.137 441 M CB -0.662 31.818 32.600 -0.201 0.000 1.378 441 M HN 0.019 nan 8.290 nan 0.000 0.426 442 R N 0.926 121.334 120.500 -0.154 0.000 2.092 442 R HA -0.129 4.331 4.340 0.199 0.000 0.231 442 R C 2.007 178.230 176.300 -0.129 0.000 1.119 442 R CA 1.355 57.374 56.100 -0.135 0.000 0.970 442 R CB 0.098 30.339 30.300 -0.097 0.000 0.864 442 R HN 0.320 nan 8.270 nan 0.000 0.440 443 K N -0.368 119.961 120.400 -0.118 0.000 2.097 443 K HA -0.063 4.377 4.320 0.199 0.000 0.205 443 K C 1.963 178.491 176.600 -0.119 0.000 1.050 443 K CA 1.361 57.587 56.287 -0.101 0.000 0.938 443 K CB 0.113 32.562 32.500 -0.085 0.000 0.718 443 K HN 0.044 nan 8.250 nan 0.000 0.442 444 V N 0.646 120.461 119.914 -0.165 0.000 2.346 444 V HA -0.152 4.087 4.120 0.199 0.000 0.244 444 V C 2.186 178.163 176.094 -0.195 0.000 1.037 444 V CA 1.228 63.416 62.300 -0.187 0.000 1.029 444 V CB -0.092 31.570 31.823 -0.268 0.000 0.663 444 V HN 0.038 nan 8.190 nan 0.000 0.454 445 V N -1.175 118.582 119.914 -0.261 0.000 2.346 445 V HA -0.176 4.063 4.120 0.199 0.000 0.244 445 V C 2.349 178.363 176.094 -0.135 0.000 1.037 445 V CA 2.077 64.247 62.300 -0.217 0.000 1.029 445 V CB -0.262 31.387 31.823 -0.290 0.000 0.663 445 V HN 0.607 nan 8.190 nan 0.000 0.454 446 C N -0.595 118.626 119.300 -0.131 0.000 2.524 446 C HA 0.066 4.646 4.460 0.199 0.000 0.284 446 C C 2.605 177.552 174.990 -0.072 0.000 1.346 446 C CA 0.146 59.106 59.018 -0.097 0.000 1.739 446 C CB -0.422 27.258 27.740 -0.100 0.000 2.119 446 C HN 0.593 nan 8.230 nan 0.000 0.501 447 E N 0.736 120.892 120.200 -0.074 0.000 2.086 447 E HA -0.127 4.343 4.350 0.199 0.000 0.190 447 E C 1.903 178.473 176.600 -0.050 0.000 0.975 447 E CA 0.819 57.184 56.400 -0.057 0.000 0.813 447 E CB -0.150 29.515 29.700 -0.057 0.000 0.768 447 E HN 0.659 nan 8.360 nan 0.000 0.457 448 Q N 0.399 120.164 119.800 -0.059 0.000 2.425 448 Q HA 0.052 4.512 4.340 0.199 0.000 0.204 448 Q C -0.278 175.699 176.000 -0.039 0.000 0.933 448 Q CA 0.033 55.806 55.803 -0.049 0.000 0.939 448 Q CB 0.455 29.157 28.738 -0.059 0.000 1.044 448 Q HN -0.028 nan 8.270 nan 0.000 0.513 449 K N 0.486 120.861 120.400 -0.042 0.000 3.077 449 K HA -0.194 4.245 4.320 0.199 0.000 0.264 449 K C -0.811 175.782 176.600 -0.012 0.000 1.008 449 K CA 0.724 56.998 56.287 -0.021 0.000 0.740 449 K CB -2.179 30.319 32.500 -0.002 0.000 1.273 449 K HN 0.331 nan 8.250 nan 0.000 0.477 450 L N 0.508 121.714 121.223 -0.028 0.000 2.343 450 L HA 0.469 4.929 4.340 0.199 0.000 0.275 450 L C 0.647 177.542 176.870 0.042 0.000 1.056 450 L CA -0.823 54.011 54.840 -0.010 0.000 0.804 450 L CB 1.197 43.243 42.059 -0.023 0.000 1.203 450 L HN -0.032 nan 8.230 nan 0.000 0.440 451 R N 1.557 122.014 120.500 -0.071 0.000 2.867 451 R HA 0.569 5.029 4.340 0.199 0.000 0.268 451 R C -2.550 173.354 176.300 -0.660 0.000 1.014 451 R CA -2.181 53.690 56.100 -0.382 0.000 0.946 451 R CB 0.961 31.028 30.300 -0.387 0.000 1.208 451 R HN 0.222 nan 8.270 nan 0.000 0.477 452 P HA 0.045 nan 4.420 nan 0.000 0.267 452 P C -0.809 176.162 177.300 -0.548 0.000 1.200 452 P CA -0.169 62.176 63.100 -1.258 0.000 0.772 452 P CB 0.427 30.836 31.700 -2.152 0.000 0.855 453 N N 1.961 120.516 118.700 -0.242 0.000 2.513 453 N HA 0.121 4.980 4.740 0.199 0.000 0.268 453 N C -0.828 174.808 175.510 0.209 0.000 1.180 453 N CA 0.211 53.273 53.050 0.020 0.000 0.948 453 N CB -0.047 38.457 38.487 0.028 0.000 1.083 453 N HN 0.234 nan 8.380 nan 0.000 0.455 454 I N 4.504 125.125 120.570 0.085 0.000 2.330 454 I HA 0.291 4.581 4.170 0.199 0.000 0.286 454 I C -1.985 173.946 176.117 -0.310 0.000 1.025 454 I CA -2.128 59.143 61.300 -0.050 0.000 1.197 454 I CB 1.432 39.541 38.000 0.181 0.000 1.358 454 I HN 0.463 nan 8.210 nan 0.000 0.467 455 P HA 0.062 nan 4.420 nan 0.000 0.265 455 P C 0.167 177.254 177.300 -0.356 0.000 1.193 455 P CA 0.241 62.975 63.100 -0.608 0.000 0.765 455 P CB 0.451 31.574 31.700 -0.962 0.000 0.823 456 N N 1.982 120.585 118.700 -0.161 0.000 2.453 456 N HA -0.146 4.714 4.740 0.199 0.000 0.183 456 N C 1.688 177.200 175.510 0.002 0.000 1.041 456 N CA 0.110 53.133 53.050 -0.044 0.000 0.900 456 N CB -0.073 38.399 38.487 -0.026 0.000 0.961 456 N HN 0.487 nan 8.380 nan 0.000 0.443 457 R N 0.004 120.486 120.500 -0.031 0.000 2.189 457 R HA -0.066 4.394 4.340 0.199 0.000 0.223 457 R C 0.700 177.124 176.300 0.207 0.000 1.092 457 R CA 0.675 56.810 56.100 0.059 0.000 0.989 457 R CB -0.394 29.930 30.300 0.040 0.000 0.876 457 R HN 0.238 nan 8.270 nan 0.000 0.457 458 W N 2.018 123.324 121.300 0.010 0.000 2.874 458 W HA 0.022 4.801 4.660 0.198 0.000 0.242 458 W C 1.102 177.623 176.519 0.004 0.000 1.285 458 W CA 0.214 57.561 57.345 0.004 0.000 1.379 458 W CB -0.331 29.136 29.460 0.012 0.000 1.137 458 W HN 0.359 nan 8.180 nan 0.000 0.683 459 Q N -1.798 118.125 119.800 0.204 0.000 2.317 459 Q HA 0.061 4.521 4.340 0.199 0.000 0.220 459 Q C 1.571 177.620 176.000 0.082 0.000 0.873 459 Q CA 0.224 56.100 55.803 0.121 0.000 0.936 459 Q CB 0.181 28.976 28.738 0.094 0.000 1.105 459 Q HN -0.032 nan 8.270 nan 0.000 0.520 460 S N 0.173 115.926 115.700 0.088 0.000 2.660 460 S HA 0.035 4.624 4.470 0.199 0.000 0.223 460 S C 0.164 174.792 174.600 0.046 0.000 0.963 460 S CA -0.039 58.196 58.200 0.059 0.000 0.932 460 S CB -0.092 63.143 63.200 0.059 0.000 0.775 460 S HN 0.304 nan 8.310 nan 0.000 0.531 461 C N 0.840 120.167 119.300 0.045 0.000 2.551 461 C HA 0.430 5.010 4.460 0.199 0.000 0.332 461 C C 1.336 176.325 174.990 -0.003 0.000 1.139 461 C CA -0.813 58.212 59.018 0.012 0.000 1.328 461 C CB 1.424 29.162 27.740 -0.004 0.000 1.903 461 C HN 0.444 nan 8.230 nan 0.000 0.459 462 E N 3.483 123.676 120.200 -0.012 0.000 2.049 462 E HA -0.140 4.330 4.350 0.199 0.000 0.198 462 E C 1.926 178.501 176.600 -0.041 0.000 1.007 462 E CA 2.624 59.013 56.400 -0.018 0.000 0.809 462 E CB -0.087 29.602 29.700 -0.020 0.000 0.749 462 E HN 0.854 nan 8.360 nan 0.000 0.450 463 A N -0.013 122.767 122.820 -0.066 0.000 1.883 463 A HA -0.161 4.279 4.320 0.199 0.000 0.217 463 A C 2.173 179.668 177.584 -0.149 0.000 1.186 463 A CA 1.738 53.711 52.037 -0.106 0.000 0.624 463 A CB -0.791 18.136 19.000 -0.122 0.000 0.822 463 A HN 0.334 nan 8.150 nan 0.000 0.444 464 L N -0.536 120.587 121.223 -0.167 0.000 2.275 464 L HA -0.042 4.418 4.340 0.199 0.000 0.215 464 L C 2.487 179.294 176.870 -0.105 0.000 1.119 464 L CA 1.584 56.268 54.840 -0.260 0.000 0.790 464 L CB -0.717 41.163 42.059 -0.298 0.000 0.919 464 L HN 0.425 nan 8.230 nan 0.000 0.443 465 R N -0.626 119.857 120.500 -0.027 0.000 2.062 465 R HA -0.100 4.360 4.340 0.199 0.000 0.229 465 R C 2.175 178.474 176.300 -0.002 0.000 1.128 465 R CA 1.427 57.542 56.100 0.025 0.000 0.960 465 R CB -0.134 30.181 30.300 0.025 0.000 0.855 465 R HN 0.203 nan 8.270 nan 0.000 0.432 466 V N 1.457 121.349 119.914 -0.035 0.000 2.287 466 V HA -0.315 3.925 4.120 0.199 0.000 0.248 466 V C 2.610 178.672 176.094 -0.054 0.000 1.053 466 V CA 1.668 63.944 62.300 -0.039 0.000 1.027 466 V CB -0.421 31.370 31.823 -0.052 0.000 0.646 466 V HN 0.349 nan 8.190 nan 0.000 0.447 467 M N -0.065 119.470 119.600 -0.109 0.000 2.080 467 M HA -0.182 4.418 4.480 0.199 0.000 0.260 467 M C 2.470 178.730 176.300 -0.066 0.000 1.068 467 M CA 2.379 57.599 55.300 -0.133 0.000 1.109 467 M CB -1.473 30.954 32.600 -0.289 0.000 1.342 467 M HN 0.431 nan 8.290 nan 0.000 0.405 468 A N 0.078 122.884 122.820 -0.022 0.000 1.908 468 A HA -0.235 4.205 4.320 0.199 0.000 0.218 468 A C 2.309 179.894 177.584 0.002 0.000 1.181 468 A CA 2.222 54.319 52.037 0.100 0.000 0.627 468 A CB -0.727 18.416 19.000 0.238 0.000 0.818 468 A HN 0.515 nan 8.150 nan 0.000 0.445 469 K N -0.336 120.061 120.400 -0.005 0.000 2.057 469 K HA -0.094 4.345 4.320 0.199 0.000 0.207 469 K C 1.810 178.363 176.600 -0.079 0.000 1.049 469 K CA 1.650 57.922 56.287 -0.024 0.000 0.931 469 K CB -0.322 32.179 32.500 0.001 0.000 0.714 469 K HN 0.531 nan 8.250 nan 0.000 0.440 470 I N 0.740 121.271 120.570 -0.066 0.000 2.226 470 I HA -0.322 3.968 4.170 0.199 0.000 0.245 470 I C 2.413 178.373 176.117 -0.263 0.000 1.100 470 I CA 1.268 62.521 61.300 -0.077 0.000 1.374 470 I CB -0.255 37.782 38.000 0.063 0.000 1.057 470 I HN 0.271 nan 8.210 nan 0.000 0.413 471 M N 0.075 119.453 119.600 -0.371 0.000 2.065 471 M HA -0.233 4.367 4.480 0.199 0.000 0.259 471 M C 2.520 178.093 176.300 -1.211 0.000 1.071 471 M CA 1.937 56.661 55.300 -0.959 0.000 1.109 471 M CB -0.682 31.335 32.600 -0.972 0.000 1.313 471 M HN 0.102 nan 8.290 nan 0.000 0.408 472 R N 0.508 120.612 120.500 -0.659 0.000 2.113 472 R HA -0.182 4.277 4.340 0.199 0.000 0.244 472 R C 1.794 177.723 176.300 -0.618 0.000 1.142 472 R CA 1.734 57.581 56.100 -0.421 0.000 0.953 472 R CB -0.510 29.676 30.300 -0.190 0.000 0.860 472 R HN 0.521 nan 8.270 nan 0.000 0.438 473 E N -0.660 119.243 120.200 -0.495 0.000 2.516 473 E HA -0.096 4.374 4.350 0.199 0.000 0.199 473 E C 1.110 177.555 176.600 -0.259 0.000 1.069 473 E CA 0.255 56.404 56.400 -0.418 0.000 0.876 473 E CB 0.137 29.828 29.700 -0.016 0.000 0.843 473 E HN 0.374 nan 8.360 nan 0.000 0.530 474 C N -0.663 118.418 119.300 -0.365 0.000 3.019 474 C HA 0.103 4.682 4.460 0.199 0.000 0.295 474 C C 1.139 176.221 174.990 0.153 0.000 1.256 474 C CA -0.657 58.274 59.018 -0.145 0.000 1.706 474 C CB -0.401 27.152 27.740 -0.312 0.000 2.153 474 C HN 0.590 nan 8.230 nan 0.000 0.618 475 W N 0.036 121.288 121.300 -0.079 0.000 3.278 475 W HA 0.344 5.123 4.660 0.198 0.000 0.308 475 W C 0.216 176.785 176.519 0.084 0.000 1.253 475 W CA -1.120 56.283 57.345 0.096 0.000 1.759 475 W CB -1.344 28.116 29.460 -0.000 0.000 1.093 475 W HN 0.280 nan 8.180 nan 0.000 0.648 476 Y N 0.888 121.365 120.300 0.294 0.000 2.702 476 Y HA 0.133 4.802 4.550 0.199 0.000 0.336 476 Y C 1.729 177.695 175.900 0.109 0.000 1.235 476 Y CA 0.544 58.742 58.100 0.163 0.000 1.492 476 Y CB 0.313 38.832 38.460 0.099 0.000 1.308 476 Y HN -0.026 nan 8.280 nan 0.000 0.589 477 A N 2.374 125.327 122.820 0.221 0.000 2.119 477 A HA -0.129 4.311 4.320 0.199 0.000 0.217 477 A C 1.090 178.702 177.584 0.047 0.000 1.153 477 A CA 0.662 52.743 52.037 0.073 0.000 0.692 477 A CB -0.360 18.661 19.000 0.036 0.000 0.799 477 A HN 0.702 nan 8.150 nan 0.000 0.458 478 N N 0.569 119.321 118.700 0.087 0.000 2.500 478 N HA 0.217 5.076 4.740 0.199 0.000 0.236 478 N C 1.152 176.689 175.510 0.045 0.000 1.022 478 N CA 0.537 53.600 53.050 0.021 0.000 0.935 478 N CB 1.033 39.502 38.487 -0.029 0.000 1.147 478 N HN 0.115 nan 8.380 nan 0.000 0.512 479 G N 2.844 111.655 108.800 0.018 0.000 2.475 479 G HA2 -0.287 3.793 3.960 0.199 0.000 0.220 479 G HA3 -0.287 3.793 3.960 0.199 0.000 0.220 479 G C 1.312 176.226 174.900 0.023 0.000 1.125 479 G CA 1.037 46.154 45.100 0.029 0.000 0.755 479 G HN 0.666 nan 8.290 nan 0.000 0.565 480 A N 0.729 123.541 122.820 -0.014 0.000 2.015 480 A HA 0.379 4.819 4.320 0.199 0.000 0.219 480 A C 2.646 180.213 177.584 -0.028 0.000 1.163 480 A CA 1.915 53.938 52.037 -0.023 0.000 0.646 480 A CB -0.393 18.582 19.000 -0.041 0.000 0.806 480 A HN 0.743 nan 8.150 nan 0.000 0.448 481 A N -0.422 122.363 122.820 -0.059 0.000 2.123 481 A HA 0.154 4.594 4.320 0.199 0.000 0.214 481 A C 1.334 178.934 177.584 0.027 0.000 1.152 481 A CA -0.121 51.815 52.037 -0.167 0.000 0.728 481 A CB -0.114 18.576 19.000 -0.516 0.000 0.814 481 A HN 0.535 nan 8.150 nan 0.000 0.464 482 R N -0.351 120.275 120.500 0.210 0.000 2.738 482 R HA 0.392 4.851 4.340 0.199 0.000 0.268 482 R C -0.277 176.125 176.300 0.169 0.000 1.062 482 R CA -0.342 55.938 56.100 0.300 0.000 1.158 482 R CB 0.305 30.746 30.300 0.235 0.000 1.046 482 R HN 0.329 nan 8.270 nan 0.000 0.493 483 L N 0.229 121.538 121.223 0.145 0.000 2.474 483 L HA 0.088 4.548 4.340 0.199 0.000 0.259 483 L C 1.070 177.988 176.870 0.079 0.000 1.232 483 L CA 0.263 55.159 54.840 0.093 0.000 0.821 483 L CB 0.509 42.606 42.059 0.062 0.000 1.108 483 L HN 0.570 nan 8.230 nan 0.000 0.495 484 T N -0.359 114.240 114.554 0.074 0.000 2.928 484 T HA 0.430 4.900 4.350 0.199 0.000 0.284 484 T C 0.878 175.625 174.700 0.079 0.000 1.008 484 T CA 0.035 62.188 62.100 0.089 0.000 1.057 484 T CB 1.679 70.598 68.868 0.084 0.000 1.018 484 T HN 0.657 nan 8.240 nan 0.000 0.493 485 A N 3.871 126.749 122.820 0.096 0.000 1.908 485 A HA 0.005 4.444 4.320 0.199 0.000 0.218 485 A C 2.282 179.891 177.584 0.041 0.000 1.181 485 A CA 1.362 53.418 52.037 0.030 0.000 0.627 485 A CB -1.000 17.960 19.000 -0.066 0.000 0.818 485 A HN 0.837 nan 8.150 nan 0.000 0.445 486 L N -0.951 120.307 121.223 0.058 0.000 2.012 486 L HA -0.245 4.215 4.340 0.199 0.000 0.210 486 L C 2.803 179.706 176.870 0.055 0.000 1.073 486 L CA 2.303 57.177 54.840 0.056 0.000 0.748 486 L CB -0.360 41.737 42.059 0.063 0.000 0.891 486 L HN 0.533 nan 8.230 nan 0.000 0.431 487 R N 0.545 121.079 120.500 0.056 0.000 2.080 487 R HA -0.207 4.253 4.340 0.199 0.000 0.236 487 R C 2.111 178.443 176.300 0.054 0.000 1.137 487 R CA 2.007 58.138 56.100 0.052 0.000 0.943 487 R CB -0.653 29.679 30.300 0.053 0.000 0.846 487 R HN 0.392 nan 8.270 nan 0.000 0.431 488 I N 0.965 121.572 120.570 0.061 0.000 2.248 488 I HA -0.313 3.976 4.170 0.199 0.000 0.248 488 I C 2.509 178.677 176.117 0.086 0.000 1.107 488 I CA 1.361 62.712 61.300 0.084 0.000 1.373 488 I CB -0.501 37.561 38.000 0.103 0.000 1.055 488 I HN 0.246 nan 8.210 nan 0.000 0.418 489 K N 1.910 122.354 120.400 0.074 0.000 2.057 489 K HA -0.185 4.254 4.320 0.199 0.000 0.207 489 K C 1.956 178.583 176.600 0.045 0.000 1.049 489 K CA 1.649 57.974 56.287 0.063 0.000 0.931 489 K CB -0.117 32.419 32.500 0.061 0.000 0.714 489 K HN 0.298 nan 8.250 nan 0.000 0.440 490 K N -0.038 120.388 120.400 0.043 0.000 2.032 490 K HA -0.130 4.309 4.320 0.199 0.000 0.209 490 K C 2.199 178.814 176.600 0.024 0.000 1.048 490 K CA 2.166 58.473 56.287 0.033 0.000 0.927 490 K CB -0.369 32.152 32.500 0.034 0.000 0.712 490 K HN 0.447 nan 8.250 nan 0.000 0.441 491 T N -0.133 114.437 114.554 0.026 0.000 2.904 491 T HA -0.075 4.394 4.350 0.199 0.000 0.267 491 T C 1.859 176.560 174.700 0.001 0.000 1.059 491 T CA 0.605 62.714 62.100 0.015 0.000 1.137 491 T CB -0.082 68.798 68.868 0.020 0.000 0.879 491 T HN -0.057 nan 8.240 nan 0.000 0.467 492 L N 1.620 122.846 121.223 0.004 0.000 2.156 492 L HA 0.173 4.633 4.340 0.199 0.000 0.208 492 L C 2.974 179.829 176.870 -0.024 0.000 1.095 492 L CA 1.528 56.353 54.840 -0.025 0.000 0.770 492 L CB -1.204 40.841 42.059 -0.024 0.000 0.914 492 L HN 0.453 nan 8.230 nan 0.000 0.439 493 S N -1.318 114.380 115.700 -0.004 0.000 2.368 493 S HA -0.257 4.333 4.470 0.199 0.000 0.224 493 S C 2.029 176.624 174.600 -0.008 0.000 1.029 493 S CA 1.595 59.793 58.200 -0.003 0.000 0.988 493 S CB -0.123 63.084 63.200 0.012 0.000 0.838 493 S HN 0.575 nan 8.310 nan 0.000 0.462 494 Q N -0.223 119.574 119.800 -0.005 0.000 2.046 494 Q HA -0.100 4.360 4.340 0.199 0.000 0.200 494 Q C 2.193 178.184 176.000 -0.016 0.000 0.975 494 Q CA 1.603 57.402 55.803 -0.006 0.000 0.836 494 Q CB -0.306 28.432 28.738 -0.001 0.000 0.896 494 Q HN 0.554 nan 8.270 nan 0.000 0.428 495 L N 0.382 121.591 121.223 -0.023 0.000 2.191 495 L HA -0.129 4.330 4.340 0.199 0.000 0.212 495 L C 2.253 179.098 176.870 -0.041 0.000 1.103 495 L CA 1.956 56.775 54.840 -0.035 0.000 0.769 495 L CB -0.638 41.391 42.059 -0.049 0.000 0.908 495 L HN 0.176 nan 8.230 nan 0.000 0.438 496 S N -1.087 114.589 115.700 -0.039 0.000 2.355 496 S HA -0.206 4.383 4.470 0.199 0.000 0.222 496 S C 1.896 176.477 174.600 -0.031 0.000 1.031 496 S CA 1.337 59.513 58.200 -0.041 0.000 0.993 496 S CB -0.199 62.979 63.200 -0.037 0.000 0.859 496 S HN 0.697 nan 8.310 nan 0.000 0.453 497 Q N 0.367 120.154 119.800 -0.022 0.000 2.135 497 Q HA -0.177 4.283 4.340 0.199 0.000 0.204 497 Q C 2.430 178.419 176.000 -0.018 0.000 0.981 497 Q CA 1.547 57.339 55.803 -0.017 0.000 0.856 497 Q CB -0.304 28.427 28.738 -0.011 0.000 0.902 497 Q HN 0.687 nan 8.270 nan 0.000 0.425 498 Q N 0.318 120.107 119.800 -0.020 0.000 2.119 498 Q HA -0.136 4.324 4.340 0.199 0.000 0.201 498 Q C 1.864 177.851 176.000 -0.023 0.000 0.972 498 Q CA 0.803 56.594 55.803 -0.019 0.000 0.847 498 Q CB 0.107 28.833 28.738 -0.019 0.000 0.903 498 Q HN 0.322 nan 8.270 nan 0.000 0.433 499 E N -0.221 119.961 120.200 -0.030 0.000 2.216 499 E HA 0.056 4.526 4.350 0.199 0.000 0.192 499 E C 0.882 177.464 176.600 -0.030 0.000 0.988 499 E CA 0.907 57.288 56.400 -0.033 0.000 0.834 499 E CB 0.493 30.167 29.700 -0.044 0.000 0.772 499 E HN 0.356 nan 8.360 nan 0.000 0.479 500 G N 0.000 108.784 108.800 -0.028 0.000 5.446 500 G HA2 0.000 4.080 3.960 0.199 0.000 0.244 500 G HA3 0.000 4.080 3.960 0.199 0.000 0.244 500 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 500 G HN 0.000 nan 8.290 nan 0.000 0.925