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 2bzv_1_A DATA FIRST_RESID 229 DATA SEQUENCE SLTTIWSISP TPNCSIYETQ DANLFLCLTK NGAHVLGTIT IKGLKGALRE DATA SEQUENCE MHDNALSLKL PFDNQGNLLN CALESSTWRY QETNAVASNA LTFMPNSTVY DATA SEQUENCE PRNKTAXXXX XXXXXXXXIT FSVVYNEINS GYAFTFKWSA EPGKPFHPPT DATA SEQUENCE AVFCYITEQG 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 229 S HA 0.000 nan 4.470 nan 0.000 0.327 229 S C 0.000 174.559 174.600 -0.069 0.000 1.055 229 S CA 0.000 nan 58.200 nan 0.000 1.107 229 S CB 0.000 nan 63.200 nan 0.000 0.593 230 L N 2.057 123.221 121.223 -0.099 0.000 2.462 230 L HA 0.292 4.635 4.340 0.004 0.000 0.272 230 L C 1.138 178.062 176.870 0.091 0.000 1.166 230 L CA -0.055 54.721 54.840 -0.106 0.000 0.880 230 L CB 0.611 42.437 42.059 -0.390 0.000 1.142 230 L HN 0.904 nan 8.230 nan 0.000 0.473 231 T N -0.246 114.358 114.554 0.084 0.000 2.990 231 T HA 0.068 4.421 4.350 0.004 0.000 0.249 231 T C 0.495 175.357 174.700 0.270 0.000 1.039 231 T CA 0.394 62.577 62.100 0.139 0.000 1.036 231 T CB 0.357 69.229 68.868 0.006 0.000 0.994 231 T HN 0.600 nan 8.240 nan 0.000 0.489 232 T N 2.112 116.749 114.554 0.138 0.000 2.848 232 T HA 0.663 5.015 4.350 0.004 0.000 0.285 232 T C -0.787 173.804 174.700 -0.183 0.000 0.995 232 T CA -0.458 61.633 62.100 -0.016 0.000 0.970 232 T CB 1.713 70.441 68.868 -0.234 0.000 0.976 232 T HN 0.080 nan 8.240 nan 0.000 0.441 233 I N 3.872 124.253 120.570 -0.315 0.000 2.474 233 I HA 0.726 4.898 4.170 0.004 0.000 0.294 233 I C -0.880 175.013 176.117 -0.374 0.000 1.005 233 I CA -0.824 60.106 61.300 -0.617 0.000 1.113 233 I CB 1.615 38.955 38.000 -1.100 0.000 1.289 233 I HN 0.682 nan 8.210 nan 0.000 0.436 234 W N 3.604 124.610 121.300 -0.489 0.000 3.042 234 W HA 0.569 5.233 4.660 0.006 0.000 0.342 234 W C -0.576 175.894 176.519 -0.080 0.000 1.240 234 W CA -2.251 54.940 57.345 -0.258 0.000 1.166 234 W CB 0.318 29.707 29.460 -0.117 0.000 1.469 234 W HN 0.416 nan 8.180 nan 0.000 0.579 235 S N 0.727 116.570 115.700 0.240 0.000 2.624 235 S HA 0.314 4.786 4.470 0.004 0.000 0.246 235 S C 0.033 174.667 174.600 0.055 0.000 1.072 235 S CA -0.424 57.924 58.200 0.247 0.000 1.045 235 S CB -0.409 63.010 63.200 0.365 0.000 0.851 235 S HN 0.482 nan 8.310 nan 0.000 0.480 236 I N 2.432 122.848 120.570 -0.257 0.000 2.710 236 I HA 0.260 4.432 4.170 0.004 0.000 0.286 236 I C -0.117 175.893 176.117 -0.178 0.000 1.181 236 I CA 0.687 61.813 61.300 -0.290 0.000 1.430 236 I CB 0.897 38.315 38.000 -0.970 0.000 1.367 236 I HN 0.442 nan 8.210 nan 0.000 0.577 237 S N 7.601 123.232 115.700 -0.116 0.000 2.562 237 S HA 0.478 4.950 4.470 0.004 0.000 0.274 237 S C -1.914 172.636 174.600 -0.084 0.000 1.160 237 S CA -1.018 57.138 58.200 -0.072 0.000 0.933 237 S CB 1.714 64.905 63.200 -0.016 0.000 1.100 237 S HN 0.540 nan 8.310 nan 0.000 0.468 238 P HA 0.078 nan 4.420 nan 0.000 0.222 238 P C 0.653 177.922 177.300 -0.052 0.000 1.153 238 P CA 0.791 63.846 63.100 -0.074 0.000 0.798 238 P CB -0.311 31.353 31.700 -0.060 0.000 0.796 239 T N -3.598 110.935 114.554 -0.034 0.000 2.948 239 T HA 0.545 4.897 4.350 0.004 0.000 0.285 239 T C -2.945 171.746 174.700 -0.015 0.000 1.019 239 T CA -2.696 59.391 62.100 -0.022 0.000 1.013 239 T CB 0.897 69.758 68.868 -0.012 0.000 1.117 239 T HN -0.235 nan 8.240 nan 0.000 0.533 240 P HA 0.208 nan 4.420 nan 0.000 0.268 240 P C 0.019 177.320 177.300 0.002 0.000 1.204 240 P CA -0.172 62.925 63.100 -0.005 0.000 0.768 240 P CB 0.218 31.916 31.700 -0.002 0.000 0.842 241 N N 1.119 119.822 118.700 0.006 0.000 2.232 241 N HA 0.108 4.850 4.740 0.004 0.000 0.240 241 N C -1.159 174.357 175.510 0.010 0.000 1.307 241 N CA -0.219 52.840 53.050 0.015 0.000 0.859 241 N CB -0.375 38.130 38.487 0.030 0.000 1.260 241 N HN 0.262 nan 8.380 nan 0.000 0.501 242 C N 0.214 119.513 119.300 -0.002 0.000 2.783 242 C HA 0.762 5.225 4.460 0.004 0.000 0.312 242 C C -1.172 173.803 174.990 -0.025 0.000 1.182 242 C CA -0.180 58.831 59.018 -0.013 0.000 1.432 242 C CB 1.228 28.961 27.740 -0.012 0.000 1.933 242 C HN 0.334 nan 8.230 nan 0.000 0.473 243 S N 5.399 121.077 115.700 -0.036 0.000 2.718 243 S HA 0.453 4.926 4.470 0.004 0.000 0.294 243 S C 0.659 175.212 174.600 -0.078 0.000 1.157 243 S CA -0.548 57.627 58.200 -0.041 0.000 1.121 243 S CB 0.764 63.951 63.200 -0.021 0.000 1.015 243 S HN 0.634 nan 8.310 nan 0.000 0.479 244 I N 1.289 121.772 120.570 -0.146 0.000 2.681 244 I HA 0.082 4.254 4.170 0.004 0.000 0.247 244 I C 1.043 176.992 176.117 -0.280 0.000 1.091 244 I CA 1.276 62.393 61.300 -0.306 0.000 1.442 244 I CB -0.663 37.001 38.000 -0.561 0.000 1.219 244 I HN 0.547 nan 8.210 nan 0.000 0.451 245 Y N 1.162 121.443 120.300 -0.030 0.000 2.581 245 Y HA 0.212 4.763 4.550 0.002 0.000 0.271 245 Y C 1.002 176.894 175.900 -0.013 0.000 1.100 245 Y CA -0.681 57.405 58.100 -0.023 0.000 1.281 245 Y CB 0.290 38.738 38.460 -0.020 0.000 1.237 245 Y HN 0.274 nan 8.280 nan 0.000 0.514 246 E N -0.837 119.444 120.200 0.134 0.000 2.446 246 E HA 0.401 4.753 4.350 0.004 0.000 0.276 246 E C -0.842 175.781 176.600 0.038 0.000 0.969 246 E CA -1.079 55.366 56.400 0.075 0.000 0.800 246 E CB 1.489 31.233 29.700 0.074 0.000 1.341 246 E HN -0.021 nan 8.360 nan 0.000 0.460 247 T N -0.488 114.082 114.554 0.026 0.000 2.902 247 T HA 0.060 4.413 4.350 0.004 0.000 0.301 247 T C 0.334 175.041 174.700 0.012 0.000 1.012 247 T CA -0.123 61.984 62.100 0.013 0.000 1.151 247 T CB 0.330 69.205 68.868 0.011 0.000 0.946 247 T HN 0.654 nan 8.240 nan 0.000 0.542 248 Q N 1.048 120.851 119.800 0.004 0.000 2.452 248 Q HA -0.181 4.162 4.340 0.004 0.000 0.318 248 Q C -0.045 175.958 176.000 0.006 0.000 1.386 248 Q CA 0.774 56.579 55.803 0.003 0.000 0.872 248 Q CB -1.180 27.561 28.738 0.005 0.000 1.151 248 Q HN 1.043 nan 8.270 nan 0.000 0.417 249 D N -1.634 118.768 120.400 0.004 0.000 2.349 249 D HA 0.364 5.006 4.640 0.004 0.000 0.214 249 D C 0.367 176.670 176.300 0.006 0.000 1.063 249 D CA 0.696 54.705 54.000 0.015 0.000 0.847 249 D CB 0.490 41.312 40.800 0.035 0.000 0.933 249 D HN 0.399 nan 8.370 nan 0.000 0.513 250 A N -0.133 122.682 122.820 -0.007 0.000 2.594 250 A HA 0.539 4.862 4.320 0.004 0.000 0.291 250 A C -1.437 176.141 177.584 -0.009 0.000 1.105 250 A CA -0.918 51.114 52.037 -0.008 0.000 0.694 250 A CB 1.498 20.484 19.000 -0.023 0.000 1.291 250 A HN 0.060 nan 8.150 nan 0.000 0.410 251 N N 0.858 119.550 118.700 -0.013 0.000 2.417 251 N HA 0.481 5.224 4.740 0.004 0.000 0.274 251 N C -1.947 173.563 175.510 -0.000 0.000 0.987 251 N CA -0.309 52.736 53.050 -0.008 0.000 0.912 251 N CB 1.443 39.917 38.487 -0.022 0.000 1.177 251 N HN 0.603 nan 8.380 nan 0.000 0.490 252 L N 4.889 126.128 121.223 0.028 0.000 2.287 252 L HA 0.543 4.885 4.340 0.004 0.000 0.287 252 L C -1.480 175.467 176.870 0.129 0.000 1.022 252 L CA -0.580 54.289 54.840 0.047 0.000 0.814 252 L CB 0.663 42.743 42.059 0.035 0.000 1.217 252 L HN 0.420 nan 8.230 nan 0.000 0.420 253 F N 7.031 126.965 119.950 -0.027 0.000 2.366 253 F HA 0.589 5.118 4.527 0.003 0.000 0.366 253 F C -1.549 174.287 175.800 0.060 0.000 1.096 253 F CA -0.860 57.133 58.000 -0.011 0.000 1.060 253 F CB 1.202 40.163 39.000 -0.066 0.000 1.282 253 F HN 0.442 nan 8.300 nan 0.000 0.450 254 L N 7.492 128.512 121.223 -0.338 0.000 2.333 254 L HA 0.647 4.990 4.340 0.004 0.000 0.280 254 L C -1.516 175.189 176.870 -0.275 0.000 1.004 254 L CA -0.495 54.226 54.840 -0.199 0.000 0.820 254 L CB 1.392 43.517 42.059 0.110 0.000 1.247 254 L HN 0.753 nan 8.230 nan 0.000 0.416 255 C N 6.683 125.816 119.300 -0.278 0.000 2.397 255 C HA 0.687 5.149 4.460 0.004 0.000 0.325 255 C C -0.906 174.087 174.990 0.006 0.000 1.201 255 C CA -0.835 58.116 59.018 -0.113 0.000 1.377 255 C CB 0.176 27.844 27.740 -0.121 0.000 2.038 255 C HN 0.822 nan 8.230 nan 0.000 0.457 256 L N 6.135 127.405 121.223 0.077 0.000 2.333 256 L HA 0.652 4.994 4.340 0.004 0.000 0.280 256 L C 0.267 177.242 176.870 0.175 0.000 1.004 256 L CA -0.056 54.879 54.840 0.158 0.000 0.820 256 L CB 2.171 44.456 42.059 0.375 0.000 1.247 256 L HN 0.809 nan 8.230 nan 0.000 0.416 257 T N -0.605 114.005 114.554 0.094 0.000 2.848 257 T HA 0.390 4.743 4.350 0.004 0.000 0.285 257 T C -0.658 174.021 174.700 -0.036 0.000 0.995 257 T CA -0.927 61.218 62.100 0.074 0.000 0.970 257 T CB 2.142 71.010 68.868 -0.001 0.000 0.976 257 T HN 0.508 nan 8.240 nan 0.000 0.441 258 K N 2.512 122.841 120.400 -0.119 0.000 2.211 258 K HA 0.396 4.718 4.320 0.004 0.000 0.275 258 K C -0.800 175.677 176.600 -0.204 0.000 1.024 258 K CA -0.639 55.445 56.287 -0.340 0.000 0.887 258 K CB 0.549 32.569 32.500 -0.800 0.000 1.084 258 K HN 0.692 nan 8.250 nan 0.000 0.463 259 N N 3.661 122.264 118.700 -0.163 0.000 2.682 259 N HA 0.267 5.010 4.740 0.004 0.000 0.252 259 N C 0.039 175.486 175.510 -0.106 0.000 1.081 259 N CA 0.647 53.636 53.050 -0.102 0.000 0.844 259 N CB 1.094 39.550 38.487 -0.051 0.000 1.167 259 N HN 0.905 nan 8.380 nan 0.000 0.523 260 G N 2.627 111.348 108.800 -0.131 0.000 2.611 260 G HA2 -0.339 3.624 3.960 0.004 0.000 0.301 260 G HA3 -0.339 3.624 3.960 0.004 0.000 0.301 260 G C 0.899 175.693 174.900 -0.177 0.000 1.233 260 G CA 0.499 45.516 45.100 -0.138 0.000 0.993 260 G HN 1.081 nan 8.290 nan 0.000 0.553 261 A N -0.320 122.381 122.820 -0.200 0.000 2.235 261 A HA 0.397 4.719 4.320 0.004 0.000 0.208 261 A C 0.977 178.408 177.584 -0.256 0.000 1.172 261 A CA 1.541 53.439 52.037 -0.231 0.000 0.786 261 A CB -0.320 18.529 19.000 -0.251 0.000 0.804 261 A HN 0.712 nan 8.150 nan 0.000 0.479 262 H N -1.750 117.212 119.070 -0.180 0.000 2.463 262 H HA 0.546 5.105 4.556 0.004 0.000 0.332 262 H C -0.965 174.159 175.328 -0.341 0.000 1.127 262 H CA -0.804 55.107 56.048 -0.229 0.000 1.238 262 H CB 1.920 31.587 29.762 -0.158 0.000 1.478 262 H HN 0.026 nan 8.280 nan 0.000 0.499 263 V N 3.928 123.608 119.914 -0.390 0.000 2.513 263 V HA 0.127 4.249 4.120 0.004 0.000 0.299 263 V C -0.671 175.195 176.094 -0.380 0.000 1.035 263 V CA -0.740 61.285 62.300 -0.460 0.000 0.889 263 V CB 1.822 33.241 31.823 -0.672 0.000 0.988 263 V HN 0.409 nan 8.190 nan 0.000 0.440 264 L N 4.775 125.851 121.223 -0.245 0.000 2.275 264 L HA 0.846 5.188 4.340 0.004 0.000 0.288 264 L C 0.389 177.085 176.870 -0.292 0.000 1.046 264 L CA 0.406 55.101 54.840 -0.241 0.000 0.805 264 L CB 1.026 42.991 42.059 -0.157 0.000 1.193 264 L HN 0.704 nan 8.230 nan 0.000 0.426 265 G N 2.274 110.723 108.800 -0.585 0.000 2.452 265 G HA2 0.612 4.574 3.960 0.004 0.000 0.324 265 G HA3 0.612 4.574 3.960 0.004 0.000 0.324 265 G C -1.022 173.558 174.900 -0.533 0.000 1.214 265 G CA -0.359 44.270 45.100 -0.784 0.000 0.947 265 G HN 0.658 nan 8.290 nan 0.000 0.478 266 T N -0.491 113.951 114.554 -0.187 0.000 2.807 266 T HA 0.701 5.053 4.350 0.004 0.000 0.279 266 T C -0.477 174.243 174.700 0.033 0.000 0.993 266 T CA -0.650 61.439 62.100 -0.018 0.000 0.970 266 T CB 1.872 70.773 68.868 0.055 0.000 0.950 266 T HN 0.544 nan 8.240 nan 0.000 0.441 267 I N 2.103 122.723 120.570 0.084 0.000 2.534 267 I HA 0.555 4.727 4.170 0.004 0.000 0.288 267 I C -1.282 174.873 176.117 0.064 0.000 1.077 267 I CA -0.399 60.925 61.300 0.039 0.000 1.051 267 I CB 2.004 39.975 38.000 -0.049 0.000 1.234 267 I HN 0.767 nan 8.210 nan 0.000 0.425 268 T N 8.051 122.663 114.554 0.095 0.000 2.879 268 T HA 0.516 4.868 4.350 0.004 0.000 0.290 268 T C -0.844 173.836 174.700 -0.033 0.000 0.993 268 T CA -0.317 61.809 62.100 0.042 0.000 0.975 268 T CB 1.511 70.445 68.868 0.109 0.000 0.981 268 T HN 0.483 nan 8.240 nan 0.000 0.439 269 I N 2.816 123.255 120.570 -0.218 0.000 2.509 269 I HA 0.582 4.755 4.170 0.004 0.000 0.293 269 I C -1.287 174.656 176.117 -0.290 0.000 1.020 269 I CA -0.849 60.290 61.300 -0.269 0.000 1.088 269 I CB 1.341 39.058 38.000 -0.471 0.000 1.267 269 I HN 0.463 nan 8.210 nan 0.000 0.430 270 K N 5.766 126.079 120.400 -0.145 0.000 2.463 270 K HA 0.508 4.830 4.320 0.004 0.000 0.255 270 K C -0.348 176.248 176.600 -0.006 0.000 0.942 270 K CA -0.666 55.565 56.287 -0.094 0.000 0.814 270 K CB 2.002 34.457 32.500 -0.075 0.000 1.122 270 K HN 0.715 nan 8.250 nan 0.000 0.425 271 G N 2.383 111.221 108.800 0.063 0.000 2.390 271 G HA2 0.326 4.288 3.960 0.004 0.000 0.270 271 G HA3 0.326 4.288 3.960 0.004 0.000 0.270 271 G C 0.364 175.307 174.900 0.071 0.000 1.211 271 G CA -0.395 44.772 45.100 0.112 0.000 0.842 271 G HN 0.609 nan 8.290 nan 0.000 0.519 272 L N 0.539 121.792 121.223 0.050 0.000 2.766 272 L HA 0.374 4.716 4.340 0.004 0.000 0.241 272 L C 0.925 177.817 176.870 0.036 0.000 1.080 272 L CA 0.451 55.311 54.840 0.034 0.000 0.909 272 L CB 0.366 42.433 42.059 0.014 0.000 1.277 272 L HN 0.354 nan 8.230 nan 0.000 0.510 273 K N -0.602 119.827 120.400 0.047 0.000 2.512 273 K HA 0.598 4.920 4.320 0.004 0.000 0.263 273 K C -0.013 176.628 176.600 0.068 0.000 0.966 273 K CA -0.115 56.200 56.287 0.046 0.000 0.851 273 K CB 2.631 35.154 32.500 0.040 0.000 1.395 273 K HN 0.014 nan 8.250 nan 0.000 0.440 274 G N 0.860 109.694 108.800 0.057 0.000 2.547 274 G HA2 -0.361 3.601 3.960 0.004 0.000 0.271 274 G HA3 -0.361 3.601 3.960 0.004 0.000 0.271 274 G C 0.775 175.714 174.900 0.065 0.000 1.209 274 G CA 0.252 45.392 45.100 0.066 0.000 0.959 274 G HN 0.727 nan 8.290 nan 0.000 0.563 275 A N -0.685 122.180 122.820 0.076 0.000 2.070 275 A HA 0.253 4.575 4.320 0.004 0.000 0.220 275 A C 2.562 180.204 177.584 0.096 0.000 1.159 275 A CA 2.063 54.107 52.037 0.012 0.000 0.656 275 A CB -0.364 18.552 19.000 -0.140 0.000 0.800 275 A HN 1.007 nan 8.150 nan 0.000 0.453 276 L N -1.026 120.326 121.223 0.216 0.000 2.450 276 L HA -0.098 4.245 4.340 0.004 0.000 0.224 276 L C 2.180 179.112 176.870 0.104 0.000 1.149 276 L CA 0.481 55.427 54.840 0.176 0.000 0.816 276 L CB -0.297 41.845 42.059 0.139 0.000 0.932 276 L HN 0.245 nan 8.230 nan 0.000 0.449 277 R N -0.007 120.527 120.500 0.056 0.000 2.300 277 R HA 0.153 4.495 4.340 0.004 0.000 0.199 277 R C 0.209 176.496 176.300 -0.022 0.000 0.920 277 R CA 0.240 56.355 56.100 0.025 0.000 1.046 277 R CB 0.089 30.405 30.300 0.026 0.000 0.984 277 R HN 0.290 nan 8.270 nan 0.000 0.493 278 E N 0.819 120.980 120.200 -0.065 0.000 2.829 278 E HA 0.145 4.497 4.350 0.004 0.000 0.350 278 E C -0.676 175.760 176.600 -0.273 0.000 1.119 278 E CA -0.182 56.132 56.400 -0.144 0.000 0.764 278 E CB 0.529 30.140 29.700 -0.149 0.000 1.576 278 E HN -0.162 nan 8.360 nan 0.000 0.379 279 M N 2.665 122.168 119.600 -0.161 0.000 2.245 279 M HA 0.114 4.596 4.480 0.004 0.000 0.344 279 M C 0.848 177.010 176.300 -0.230 0.000 1.170 279 M CA 0.522 55.740 55.300 -0.137 0.000 1.135 279 M CB 0.269 32.871 32.600 0.003 0.000 1.574 279 M HN 0.608 nan 8.290 nan 0.000 0.452 280 H N -0.119 118.929 119.070 -0.038 0.000 2.422 280 H HA 0.165 4.720 4.556 -0.002 0.000 0.303 280 H C -0.200 175.114 175.328 -0.023 0.000 1.033 280 H CA 0.346 56.366 56.048 -0.047 0.000 1.335 280 H CB 0.427 30.133 29.762 -0.093 0.000 1.458 280 H HN 0.533 nan 8.280 nan 0.000 0.556 281 D N 1.663 122.125 120.400 0.104 0.000 2.358 281 D HA -0.015 4.628 4.640 0.004 0.000 0.244 281 D C 1.057 177.399 176.300 0.070 0.000 1.163 281 D CA -0.072 53.972 54.000 0.074 0.000 0.945 281 D CB 0.674 41.521 40.800 0.078 0.000 1.152 281 D HN 0.381 nan 8.370 nan 0.000 0.451 282 N N -0.801 117.940 118.700 0.067 0.000 2.234 282 N HA 0.291 5.034 4.740 0.004 0.000 0.227 282 N C -0.894 174.677 175.510 0.101 0.000 1.151 282 N CA -0.519 52.579 53.050 0.080 0.000 0.865 282 N CB 0.742 39.269 38.487 0.066 0.000 1.066 282 N HN 0.300 nan 8.380 nan 0.000 0.515 283 A N -0.100 122.775 122.820 0.091 0.000 2.604 283 A HA 0.707 5.030 4.320 0.004 0.000 0.295 283 A C -2.086 175.537 177.584 0.065 0.000 1.067 283 A CA -0.798 51.307 52.037 0.113 0.000 0.683 283 A CB 1.148 20.201 19.000 0.090 0.000 1.281 283 A HN 0.235 nan 8.150 nan 0.000 0.407 284 L N 0.749 122.029 121.223 0.094 0.000 2.445 284 L HA 0.821 5.163 4.340 0.004 0.000 0.262 284 L C -0.521 176.463 176.870 0.190 0.000 0.974 284 L CA -0.190 54.652 54.840 0.004 0.000 0.822 284 L CB 2.156 43.985 42.059 -0.383 0.000 1.339 284 L HN 0.852 nan 8.230 nan 0.000 0.409 285 S N 3.186 118.954 115.700 0.114 0.000 2.600 285 S HA 0.844 5.316 4.470 0.004 0.000 0.300 285 S C -1.484 173.225 174.600 0.182 0.000 1.087 285 S CA -0.563 57.719 58.200 0.138 0.000 0.965 285 S CB 1.754 64.963 63.200 0.015 0.000 1.089 285 S HN 0.592 nan 8.310 nan 0.000 0.496 286 L N 3.392 124.762 121.223 0.244 0.000 2.439 286 L HA 0.651 4.994 4.340 0.004 0.000 0.270 286 L C -1.008 175.960 176.870 0.164 0.000 0.972 286 L CA -0.232 54.760 54.840 0.253 0.000 0.836 286 L CB 1.645 43.991 42.059 0.477 0.000 1.255 286 L HN 0.690 nan 8.230 nan 0.000 0.404 287 K N 5.447 125.882 120.400 0.058 0.000 2.274 287 K HA 0.647 4.969 4.320 0.004 0.000 0.262 287 K C -1.620 174.968 176.600 -0.020 0.000 0.961 287 K CA -0.566 55.711 56.287 -0.016 0.000 0.833 287 K CB 1.041 33.504 32.500 -0.061 0.000 1.102 287 K HN 0.749 nan 8.250 nan 0.000 0.436 288 L N 7.258 128.478 121.223 -0.005 0.000 2.295 288 L HA 0.451 4.793 4.340 0.004 0.000 0.281 288 L C -2.249 174.470 176.870 -0.252 0.000 1.018 288 L CA -2.034 52.727 54.840 -0.131 0.000 0.841 288 L CB 1.429 43.510 42.059 0.037 0.000 1.218 288 L HN 0.526 nan 8.230 nan 0.000 0.424 289 P HA 0.500 nan 4.420 nan 0.000 0.290 289 P C -1.237 175.745 177.300 -0.529 0.000 1.275 289 P CA -0.457 62.476 63.100 -0.278 0.000 0.841 289 P CB 1.463 33.061 31.700 -0.169 0.000 1.042 290 F N 0.399 120.363 119.950 0.025 0.000 2.588 290 F HA 0.312 4.842 4.527 0.005 0.000 0.314 290 F C 0.842 176.709 175.800 0.111 0.000 1.069 290 F CA -0.518 57.536 58.000 0.091 0.000 0.931 290 F CB 1.273 40.366 39.000 0.154 0.000 1.260 290 F HN 0.261 nan 8.300 nan 0.000 0.465 291 D N -0.192 120.385 120.400 0.295 0.000 2.414 291 D HA 0.036 4.678 4.640 0.004 0.000 0.251 291 D C 0.732 177.209 176.300 0.296 0.000 1.252 291 D CA -0.462 53.664 54.000 0.210 0.000 0.999 291 D CB 0.289 41.176 40.800 0.145 0.000 1.093 291 D HN 0.494 nan 8.370 nan 0.000 0.515 292 N N -0.682 118.137 118.700 0.198 0.000 2.550 292 N HA -0.161 4.581 4.740 0.004 0.000 0.186 292 N C 0.693 176.390 175.510 0.312 0.000 1.110 292 N CA 0.769 53.968 53.050 0.250 0.000 0.912 292 N CB -0.252 38.299 38.487 0.106 0.000 0.968 292 N HN 0.378 nan 8.380 nan 0.000 0.448 293 Q N -0.753 119.192 119.800 0.242 0.000 2.282 293 Q HA 0.348 4.691 4.340 0.004 0.000 0.206 293 Q C 0.708 176.823 176.000 0.191 0.000 0.878 293 Q CA 0.540 56.458 55.803 0.191 0.000 0.944 293 Q CB 0.371 29.199 28.738 0.150 0.000 1.100 293 Q HN 0.478 nan 8.270 nan 0.000 0.509 294 G N 0.616 109.561 108.800 0.241 0.000 2.132 294 G HA2 -0.213 3.749 3.960 0.004 0.000 0.228 294 G HA3 -0.213 3.749 3.960 0.004 0.000 0.228 294 G C -0.429 174.682 174.900 0.352 0.000 1.000 294 G CA -0.352 44.866 45.100 0.198 0.000 0.693 294 G HN 0.234 nan 8.290 nan 0.000 0.515 295 N N 0.072 118.997 118.700 0.374 0.000 2.438 295 N HA 0.440 5.182 4.740 0.004 0.000 0.282 295 N C 0.139 175.877 175.510 0.380 0.000 1.037 295 N CA -0.556 52.708 53.050 0.357 0.000 0.942 295 N CB 1.992 40.607 38.487 0.214 0.000 1.136 295 N HN 0.274 nan 8.380 nan 0.000 0.481 296 L N 2.982 124.386 121.223 0.302 0.000 2.455 296 L HA 0.179 4.522 4.340 0.004 0.000 0.272 296 L C -0.405 176.379 176.870 -0.143 0.000 1.174 296 L CA 0.320 55.044 54.840 -0.192 0.000 0.869 296 L CB 0.110 42.016 42.059 -0.255 0.000 1.130 296 L HN 0.366 nan 8.230 nan 0.000 0.474 297 L N 4.027 125.104 121.223 -0.244 0.000 2.400 297 L HA 0.409 4.752 4.340 0.004 0.000 0.264 297 L C 0.363 177.144 176.870 -0.150 0.000 1.061 297 L CA -1.165 53.596 54.840 -0.132 0.000 0.799 297 L CB 0.611 42.610 42.059 -0.100 0.000 1.240 297 L HN 0.590 nan 8.230 nan 0.000 0.461 298 N N 0.962 119.609 118.700 -0.089 0.000 2.359 298 N HA 0.141 4.884 4.740 0.004 0.000 0.261 298 N C -0.350 175.101 175.510 -0.098 0.000 1.267 298 N CA 0.093 53.096 53.050 -0.077 0.000 0.864 298 N CB 0.151 38.611 38.487 -0.046 0.000 1.063 298 N HN 0.736 nan 8.380 nan 0.000 0.474 299 C N -1.441 117.800 119.300 -0.099 0.000 3.263 299 C HA 0.701 5.164 4.460 0.004 0.000 0.369 299 C C 1.481 176.425 174.990 -0.076 0.000 1.634 299 C CA -0.257 58.700 59.018 -0.100 0.000 1.143 299 C CB 0.774 28.422 27.740 -0.152 0.000 1.910 299 C HN 0.551 nan 8.230 nan 0.000 0.425 300 A N -0.130 122.651 122.820 -0.065 0.000 2.067 300 A HA 0.263 4.586 4.320 0.004 0.000 0.219 300 A C 0.795 178.352 177.584 -0.044 0.000 1.158 300 A CA 1.422 53.431 52.037 -0.047 0.000 0.661 300 A CB -0.545 18.433 19.000 -0.037 0.000 0.801 300 A HN 1.187 nan 8.150 nan 0.000 0.452 301 L N 0.832 122.016 121.223 -0.064 0.000 2.305 301 L HA 0.292 4.634 4.340 0.004 0.000 0.281 301 L C -0.349 176.498 176.870 -0.038 0.000 1.085 301 L CA -0.532 54.275 54.840 -0.054 0.000 0.813 301 L CB 0.482 42.474 42.059 -0.111 0.000 1.157 301 L HN 0.141 nan 8.230 nan 0.000 0.436 302 E N 3.477 123.677 120.200 0.000 0.000 2.406 302 E HA 0.005 4.358 4.350 0.004 0.000 0.258 302 E C 0.948 177.579 176.600 0.051 0.000 1.043 302 E CA 0.213 56.625 56.400 0.020 0.000 0.929 302 E CB 0.830 30.549 29.700 0.031 0.000 0.969 302 E HN 0.754 nan 8.360 nan 0.000 0.462 303 S N 2.095 117.820 115.700 0.041 0.000 2.400 303 S HA -0.175 4.297 4.470 0.004 0.000 0.232 303 S C 1.865 176.551 174.600 0.143 0.000 1.025 303 S CA 1.416 59.668 58.200 0.086 0.000 0.993 303 S CB -0.015 63.217 63.200 0.055 0.000 0.808 303 S HN 0.638 nan 8.310 nan 0.000 0.478 304 S N 1.444 117.204 115.700 0.101 0.000 2.507 304 S HA -0.092 4.380 4.470 0.004 0.000 0.235 304 S C 1.686 176.357 174.600 0.119 0.000 0.988 304 S CA 1.291 59.551 58.200 0.099 0.000 0.944 304 S CB -0.795 62.446 63.200 0.069 0.000 0.762 304 S HN 0.681 nan 8.310 nan 0.000 0.526 305 T N -3.535 111.106 114.554 0.145 0.000 3.086 305 T HA 0.121 4.473 4.350 0.004 0.000 0.250 305 T C 0.224 175.082 174.700 0.263 0.000 1.074 305 T CA -0.595 61.600 62.100 0.158 0.000 0.988 305 T CB -0.465 68.475 68.868 0.120 0.000 0.988 305 T HN 0.608 nan 8.240 nan 0.000 0.530 306 W N 3.167 124.494 121.300 0.045 0.000 2.360 306 W HA 0.481 5.143 4.660 0.004 0.000 0.344 306 W C -0.981 175.539 176.519 0.002 0.000 1.025 306 W CA -1.003 56.369 57.345 0.046 0.000 1.480 306 W CB 0.282 29.767 29.460 0.043 0.000 1.350 306 W HN 0.119 nan 8.180 nan 0.000 0.382 307 R N 3.912 124.289 120.500 -0.205 0.000 2.744 307 R HA 0.249 4.591 4.340 0.004 0.000 0.279 307 R C -1.363 174.726 176.300 -0.351 0.000 0.977 307 R CA -1.145 54.836 56.100 -0.198 0.000 0.906 307 R CB 1.884 32.230 30.300 0.076 0.000 1.197 307 R HN 0.199 nan 8.270 nan 0.000 0.463 308 Y N 2.569 122.727 120.300 -0.238 0.000 2.569 308 Y HA -0.105 4.448 4.550 0.005 0.000 0.332 308 Y C 1.831 177.584 175.900 -0.245 0.000 1.120 308 Y CA 0.316 58.246 58.100 -0.283 0.000 1.416 308 Y CB 0.425 38.761 38.460 -0.208 0.000 1.210 308 Y HN 0.549 nan 8.280 nan 0.000 0.528 309 Q N 2.849 122.473 119.800 -0.293 0.000 2.124 309 Q HA -0.209 4.133 4.340 0.004 0.000 0.202 309 Q C 0.923 176.792 176.000 -0.218 0.000 0.977 309 Q CA 2.047 57.553 55.803 -0.495 0.000 0.850 309 Q CB 0.190 28.190 28.738 -1.230 0.000 0.901 309 Q HN 0.900 nan 8.270 nan 0.000 0.429 310 E N -0.475 119.627 120.200 -0.163 0.000 2.152 310 E HA -0.102 4.250 4.350 0.004 0.000 0.192 310 E C 1.763 178.333 176.600 -0.050 0.000 0.983 310 E CA 1.691 58.026 56.400 -0.108 0.000 0.818 310 E CB 0.136 29.770 29.700 -0.111 0.000 0.758 310 E HN 0.574 nan 8.360 nan 0.000 0.467 311 T N -2.653 111.889 114.554 -0.019 0.000 2.990 311 T HA 0.089 4.442 4.350 0.004 0.000 0.250 311 T C 0.855 175.584 174.700 0.048 0.000 1.041 311 T CA 0.171 62.275 62.100 0.008 0.000 1.010 311 T CB 0.196 69.065 68.868 0.001 0.000 1.003 311 T HN -0.022 nan 8.240 nan 0.000 0.499 312 N N 1.206 119.948 118.700 0.071 0.000 2.708 312 N HA -0.149 4.593 4.740 0.004 0.000 0.251 312 N C -0.045 175.523 175.510 0.097 0.000 1.123 312 N CA 0.669 53.780 53.050 0.101 0.000 0.739 312 N CB -1.508 37.041 38.487 0.103 0.000 1.113 312 N HN 0.958 nan 8.380 nan 0.000 0.561 313 A N -0.588 122.300 122.820 0.113 0.000 2.302 313 A HA 0.618 4.940 4.320 0.004 0.000 0.285 313 A C 0.889 178.526 177.584 0.089 0.000 1.105 313 A CA -0.103 52.004 52.037 0.117 0.000 0.816 313 A CB 0.753 19.841 19.000 0.147 0.000 1.067 313 A HN 0.775 nan 8.150 nan 0.000 0.489 314 V N -0.813 119.138 119.914 0.060 0.000 2.901 314 V HA 0.394 4.517 4.120 0.004 0.000 0.307 314 V C 0.841 176.846 176.094 -0.147 0.000 1.084 314 V CA 0.041 62.338 62.300 -0.004 0.000 1.184 314 V CB 0.160 32.017 31.823 0.057 0.000 0.941 314 V HN 1.476 nan 8.190 nan 0.000 0.493 315 A N 4.217 126.783 122.820 -0.423 0.000 3.063 315 A HA 0.518 4.841 4.320 0.004 0.000 0.263 315 A C 0.929 178.307 177.584 -0.344 0.000 1.736 315 A CA 0.244 51.667 52.037 -1.022 0.000 1.408 315 A CB -1.477 16.701 19.000 -1.371 0.000 1.108 315 A HN 1.447 nan 8.150 nan 0.000 0.621 316 S N 0.540 116.219 115.700 -0.036 0.000 2.601 316 S HA 0.348 4.821 4.470 0.004 0.000 0.271 316 S C 0.400 175.121 174.600 0.202 0.000 1.305 316 S CA -0.318 57.962 58.200 0.132 0.000 1.022 316 S CB 0.054 63.343 63.200 0.148 0.000 0.940 316 S HN 0.697 nan 8.310 nan 0.000 0.525 317 N N -0.360 118.453 118.700 0.189 0.000 2.727 317 N HA -0.182 4.561 4.740 0.004 0.000 0.249 317 N C -0.020 175.614 175.510 0.206 0.000 1.048 317 N CA 0.511 53.671 53.050 0.183 0.000 0.714 317 N CB -1.338 37.242 38.487 0.155 0.000 0.959 317 N HN 0.912 nan 8.380 nan 0.000 0.544 318 A N 0.138 123.080 122.820 0.203 0.000 3.117 318 A HA 0.258 4.580 4.320 0.004 0.000 0.255 318 A C 1.465 179.166 177.584 0.195 0.000 1.583 318 A CA -0.321 51.856 52.037 0.233 0.000 1.234 318 A CB -0.117 18.916 19.000 0.056 0.000 1.076 318 A HN 0.389 nan 8.150 nan 0.000 0.653 319 L N 0.876 122.177 121.223 0.130 0.000 2.079 319 L HA -0.141 4.201 4.340 0.004 0.000 0.210 319 L C 2.522 179.382 176.870 -0.016 0.000 1.081 319 L CA 2.937 57.781 54.840 0.005 0.000 0.752 319 L CB -0.636 41.446 42.059 0.039 0.000 0.896 319 L HN 0.603 nan 8.230 nan 0.000 0.433 320 T N -4.442 110.164 114.554 0.088 0.000 3.148 320 T HA -0.012 4.340 4.350 0.004 0.000 0.253 320 T C 1.211 175.875 174.700 -0.060 0.000 1.134 320 T CA 0.435 62.532 62.100 -0.005 0.000 1.051 320 T CB -0.783 68.057 68.868 -0.046 0.000 0.959 320 T HN 0.292 nan 8.240 nan 0.000 0.525 321 F N 0.513 120.461 119.950 -0.003 0.000 2.695 321 F HA 0.471 5.000 4.527 0.005 0.000 0.303 321 F C 1.106 176.965 175.800 0.098 0.000 1.091 321 F CA -0.768 57.283 58.000 0.085 0.000 1.300 321 F CB 0.125 39.203 39.000 0.131 0.000 1.071 321 F HN 0.104 nan 8.300 nan 0.000 0.578 322 M N 1.500 121.085 119.600 -0.023 0.000 2.242 322 M HA 0.230 4.712 4.480 0.004 0.000 0.344 322 M C -2.402 173.823 176.300 -0.124 0.000 1.140 322 M CA -2.452 52.633 55.300 -0.358 0.000 1.160 322 M CB -0.178 31.761 32.600 -1.101 0.000 1.491 322 M HN -0.280 nan 8.290 nan 0.000 0.459 323 P HA 0.010 nan 4.420 nan 0.000 0.267 323 P C -0.154 177.288 177.300 0.237 0.000 1.205 323 P CA -0.097 63.004 63.100 0.002 0.000 0.765 323 P CB 0.136 31.602 31.700 -0.390 0.000 0.828 324 N N 2.368 121.272 118.700 0.340 0.000 2.411 324 N HA -0.065 4.677 4.740 0.004 0.000 0.261 324 N C 0.917 176.574 175.510 0.245 0.000 1.248 324 N CA 0.552 53.731 53.050 0.215 0.000 0.885 324 N CB 0.578 39.114 38.487 0.082 0.000 1.062 324 N HN 0.327 nan 8.380 nan 0.000 0.471 325 S N 1.663 117.504 115.700 0.235 0.000 2.603 325 S HA -0.011 4.461 4.470 0.004 0.000 0.220 325 S C 1.389 176.032 174.600 0.071 0.000 0.967 325 S CA 0.395 58.702 58.200 0.178 0.000 0.920 325 S CB 0.179 63.473 63.200 0.158 0.000 0.773 325 S HN 0.581 nan 8.310 nan 0.000 0.529 326 T N 1.973 116.543 114.554 0.027 0.000 2.901 326 T HA 0.117 4.469 4.350 0.004 0.000 0.252 326 T C 1.844 176.489 174.700 -0.091 0.000 1.035 326 T CA 0.995 63.080 62.100 -0.025 0.000 1.142 326 T CB -0.298 68.552 68.868 -0.030 0.000 0.869 326 T HN 0.274 nan 8.240 nan 0.000 0.442 327 V N 0.198 119.994 119.914 -0.197 0.000 2.427 327 V HA -0.052 4.070 4.120 0.004 0.000 0.248 327 V C 0.350 176.129 176.094 -0.525 0.000 1.051 327 V CA 1.216 63.247 62.300 -0.448 0.000 1.048 327 V CB -0.555 30.834 31.823 -0.723 0.000 0.666 327 V HN 0.539 nan 8.190 nan 0.000 0.456 328 Y N -0.320 120.003 120.300 0.039 0.000 2.837 328 Y HA 0.498 5.050 4.550 0.005 0.000 0.356 328 Y C -2.637 173.288 175.900 0.042 0.000 1.035 328 Y CA -3.635 54.499 58.100 0.056 0.000 1.165 328 Y CB -0.137 38.371 38.460 0.080 0.000 1.147 328 Y HN 0.176 nan 8.280 nan 0.000 0.628 329 P HA 0.080 nan 4.420 nan 0.000 0.269 329 P C 0.054 177.386 177.300 0.052 0.000 1.209 329 P CA -0.228 62.908 63.100 0.060 0.000 0.776 329 P CB 0.714 32.431 31.700 0.027 0.000 0.876 330 R N 3.111 123.616 120.500 0.008 0.000 2.538 330 R HA -0.015 4.328 4.340 0.004 0.000 0.282 330 R C 0.617 176.910 176.300 -0.012 0.000 1.009 330 R CA 0.437 56.526 56.100 -0.019 0.000 1.063 330 R CB -0.473 29.790 30.300 -0.063 0.000 0.945 330 R HN 0.541 nan 8.270 nan 0.000 0.414 331 N N 0.584 119.275 118.700 -0.015 0.000 2.828 331 N HA -0.204 4.538 4.740 0.004 0.000 0.248 331 N C -0.434 175.072 175.510 -0.006 0.000 1.044 331 N CA 1.168 54.206 53.050 -0.020 0.000 0.851 331 N CB -0.670 37.802 38.487 -0.026 0.000 1.136 331 N HN 0.579 nan 8.380 nan 0.000 0.572 332 K N 1.227 121.636 120.400 0.015 0.000 2.298 332 K HA 0.188 4.510 4.320 0.004 0.000 0.280 332 K C -0.243 176.371 176.600 0.022 0.000 1.032 332 K CA 0.036 56.338 56.287 0.025 0.000 0.958 332 K CB 0.566 33.095 32.500 0.049 0.000 0.978 332 K HN -0.058 nan 8.250 nan 0.000 0.472 333 T N 2.670 117.231 114.554 0.012 0.000 2.853 333 T HA 0.400 4.753 4.350 0.004 0.000 0.298 333 T C -0.377 174.337 174.700 0.023 0.000 0.978 333 T CA 0.238 62.340 62.100 0.003 0.000 1.152 333 T CB 0.740 69.607 68.868 -0.001 0.000 0.914 333 T HN 0.736 nan 8.240 nan 0.000 0.539 348 T N 1.962 116.623 114.554 0.178 0.000 2.929 348 T HA 0.789 5.141 4.350 0.004 0.000 0.284 348 T C -0.904 173.942 174.700 0.243 0.000 1.014 348 T CA -0.572 61.629 62.100 0.169 0.000 1.051 348 T CB 2.361 71.289 68.868 0.100 0.000 1.028 348 T HN 0.375 nan 8.240 nan 0.000 0.485 349 F N 1.744 121.700 119.950 0.010 0.000 2.578 349 F HA 0.660 5.189 4.527 0.003 0.000 0.311 349 F C -0.800 174.908 175.800 -0.152 0.000 1.094 349 F CA -0.387 57.539 58.000 -0.123 0.000 0.923 349 F CB 2.051 41.005 39.000 -0.075 0.000 1.230 349 F HN 1.021 nan 8.300 nan 0.000 0.450 350 S N 4.476 119.462 115.700 -1.190 0.000 2.588 350 S HA 0.829 5.302 4.470 0.004 0.000 0.275 350 S C -1.998 171.775 174.600 -1.378 0.000 1.130 350 S CA -0.827 56.755 58.200 -1.031 0.000 0.855 350 S CB 1.525 64.416 63.200 -0.516 0.000 1.116 350 S HN 1.139 nan 8.310 nan 0.000 0.472 351 V N 1.783 121.105 119.914 -0.988 0.000 2.638 351 V HA 0.761 4.884 4.120 0.004 0.000 0.306 351 V C -1.374 174.165 176.094 -0.925 0.000 1.052 351 V CA -0.484 61.213 62.300 -1.005 0.000 0.885 351 V CB 1.603 32.817 31.823 -1.015 0.000 0.999 351 V HN 0.966 nan 8.190 nan 0.000 0.424 352 V N 7.474 126.852 119.914 -0.893 0.000 2.459 352 V HA 0.549 4.671 4.120 0.004 0.000 0.295 352 V C -1.051 174.569 176.094 -0.791 0.000 1.029 352 V CA -0.648 61.242 62.300 -0.683 0.000 0.874 352 V CB 1.754 33.339 31.823 -0.396 0.000 0.985 352 V HN 0.831 nan 8.190 nan 0.000 0.438 353 Y N 3.369 123.476 120.300 -0.321 0.000 2.342 353 Y HA 0.436 4.989 4.550 0.005 0.000 0.334 353 Y C 1.043 176.817 175.900 -0.210 0.000 1.067 353 Y CA -1.100 56.773 58.100 -0.378 0.000 1.128 353 Y CB 0.851 38.912 38.460 -0.664 0.000 1.200 353 Y HN 0.739 nan 8.280 nan 0.000 0.464 354 N N 0.922 119.586 118.700 -0.059 0.000 2.735 354 N HA -0.249 4.493 4.740 0.004 0.000 0.248 354 N C -0.331 175.150 175.510 -0.047 0.000 1.083 354 N CA 0.928 53.963 53.050 -0.025 0.000 0.703 354 N CB -0.983 37.538 38.487 0.056 0.000 1.005 354 N HN 0.843 nan 8.380 nan 0.000 0.550 355 E N 0.649 120.797 120.200 -0.088 0.000 1.852 355 E HA 0.403 4.755 4.350 0.004 0.000 0.276 355 E C -0.186 176.368 176.600 -0.077 0.000 1.163 355 E CA -0.032 56.318 56.400 -0.084 0.000 1.117 355 E CB -0.012 29.620 29.700 -0.113 0.000 1.124 355 E HN 0.437 nan 8.360 nan 0.000 0.458 356 I N 2.110 122.640 120.570 -0.067 0.000 2.882 356 I HA 0.121 4.293 4.170 0.004 0.000 0.298 356 I C -0.157 175.919 176.117 -0.067 0.000 1.462 356 I CA -0.698 60.563 61.300 -0.065 0.000 1.000 356 I CB 1.821 39.783 38.000 -0.063 0.000 1.340 356 I HN 0.164 nan 8.210 nan 0.000 0.462 357 N N 2.255 120.919 118.700 -0.060 0.000 2.416 357 N HA 0.043 4.785 4.740 0.004 0.000 0.177 357 N C -0.184 175.282 175.510 -0.072 0.000 1.036 357 N CA 0.889 53.905 53.050 -0.058 0.000 0.901 357 N CB 0.150 38.610 38.487 -0.044 0.000 0.976 357 N HN 0.673 nan 8.380 nan 0.000 0.444 358 S N -2.122 113.529 115.700 -0.082 0.000 2.579 358 S HA 0.722 5.194 4.470 0.004 0.000 0.272 358 S C 0.444 174.959 174.600 -0.141 0.000 1.141 358 S CA -0.140 57.996 58.200 -0.107 0.000 0.843 358 S CB 2.500 65.660 63.200 -0.066 0.000 1.122 358 S HN 0.401 nan 8.310 nan 0.000 0.468 359 G N 0.932 109.589 108.800 -0.238 0.000 2.527 359 G HA2 -0.114 3.849 3.960 0.004 0.000 0.268 359 G HA3 -0.114 3.849 3.960 0.004 0.000 0.268 359 G C -1.041 173.486 174.900 -0.621 0.000 1.175 359 G CA 0.449 45.356 45.100 -0.321 0.000 0.962 359 G HN 1.290 nan 8.290 nan 0.000 0.560 360 Y N -0.076 120.264 120.300 0.066 0.000 2.615 360 Y HA 0.742 5.294 4.550 0.004 0.000 0.341 360 Y C 0.596 176.527 175.900 0.052 0.000 1.089 360 Y CA -0.046 58.060 58.100 0.010 0.000 1.049 360 Y CB 2.075 40.498 38.460 -0.062 0.000 1.296 360 Y HN 1.568 nan 8.280 nan 0.000 0.470 361 A N 0.774 123.628 122.820 0.057 0.000 2.608 361 A HA 0.811 5.133 4.320 0.004 0.000 0.292 361 A C -2.330 175.053 177.584 -0.335 0.000 1.066 361 A CA -0.730 51.293 52.037 -0.023 0.000 0.676 361 A CB 0.845 19.813 19.000 -0.053 0.000 1.277 361 A HN 0.471 nan 8.150 nan 0.000 0.413 362 F N 0.517 120.429 119.950 -0.063 0.000 2.469 362 F HA 0.660 5.189 4.527 0.004 0.000 0.332 362 F C 0.518 175.936 175.800 -0.637 0.000 1.103 362 F CA -0.250 57.453 58.000 -0.496 0.000 0.979 362 F CB 2.719 41.332 39.000 -0.644 0.000 1.137 362 F HN 0.372 nan 8.300 nan 0.000 0.463 363 T N 4.073 118.247 114.554 -0.634 0.000 2.833 363 T HA 0.506 4.859 4.350 0.004 0.000 0.297 363 T C -0.887 173.353 174.700 -0.767 0.000 1.015 363 T CA -0.454 61.327 62.100 -0.532 0.000 0.963 363 T CB 0.112 68.774 68.868 -0.344 0.000 0.955 363 T HN 0.120 nan 8.240 nan 0.000 0.449 364 F N 2.381 122.103 119.950 -0.379 0.000 2.399 364 F HA 0.643 5.172 4.527 0.004 0.000 0.334 364 F C 0.626 176.008 175.800 -0.697 0.000 1.097 364 F CA -0.986 56.589 58.000 -0.709 0.000 1.076 364 F CB 1.355 39.928 39.000 -0.713 0.000 1.162 364 F HN 0.241 nan 8.300 nan 0.000 0.495 365 K N 3.409 123.376 120.400 -0.720 0.000 2.482 365 K HA 0.365 4.687 4.320 0.004 0.000 0.251 365 K C -1.911 174.452 176.600 -0.395 0.000 0.936 365 K CA -0.574 55.482 56.287 -0.385 0.000 0.791 365 K CB 1.610 33.958 32.500 -0.254 0.000 1.213 365 K HN 0.646 nan 8.250 nan 0.000 0.428 366 W N 2.251 123.657 121.300 0.177 0.000 2.761 366 W HA 0.249 4.913 4.660 0.007 0.000 0.340 366 W C 0.264 176.912 176.519 0.215 0.000 1.072 366 W CA -0.864 56.642 57.345 0.269 0.000 1.215 366 W CB 1.971 31.695 29.460 0.440 0.000 1.420 366 W HN 0.686 nan 8.180 nan 0.000 0.519 367 S N 1.386 117.327 115.700 0.403 0.000 2.600 367 S HA 0.776 5.249 4.470 0.004 0.000 0.265 367 S C -0.243 174.573 174.600 0.360 0.000 1.325 367 S CA -0.503 57.872 58.200 0.291 0.000 1.002 367 S CB 1.808 65.123 63.200 0.192 0.000 0.921 367 S HN 0.605 nan 8.310 nan 0.000 0.554 368 A N 0.269 123.245 122.820 0.259 0.000 2.539 368 A HA 0.665 4.988 4.320 0.004 0.000 0.296 368 A C -0.880 176.787 177.584 0.138 0.000 1.073 368 A CA -0.783 51.410 52.037 0.259 0.000 0.700 368 A CB 1.332 20.503 19.000 0.286 0.000 1.296 368 A HN 0.902 nan 8.150 nan 0.000 0.405 369 E N 1.934 122.190 120.200 0.094 0.000 2.081 369 E HA 0.457 4.810 4.350 0.004 0.000 0.276 369 E C -2.533 174.082 176.600 0.026 0.000 0.950 369 E CA -2.076 54.352 56.400 0.047 0.000 0.776 369 E CB 0.821 30.534 29.700 0.021 0.000 1.094 369 E HN 0.326 nan 8.360 nan 0.000 0.402 370 P HA 0.036 nan 4.420 nan 0.000 0.264 370 P C 0.455 177.742 177.300 -0.022 0.000 1.183 370 P CA 0.991 64.092 63.100 0.002 0.000 0.763 370 P CB 0.744 32.456 31.700 0.020 0.000 0.807 371 G N 1.268 110.029 108.800 -0.064 0.000 2.195 371 G HA2 -0.210 3.753 3.960 0.004 0.000 0.246 371 G HA3 -0.210 3.753 3.960 0.004 0.000 0.246 371 G C 0.076 174.939 174.900 -0.062 0.000 0.984 371 G CA -0.092 44.967 45.100 -0.068 0.000 0.633 371 G HN 0.547 nan 8.290 nan 0.000 0.525 372 K N 0.543 120.908 120.400 -0.059 0.000 2.295 372 K HA 0.554 4.877 4.320 0.004 0.000 0.239 372 K C -2.879 173.662 176.600 -0.098 0.000 0.991 372 K CA -2.111 54.134 56.287 -0.069 0.000 0.845 372 K CB 2.272 34.729 32.500 -0.072 0.000 1.197 372 K HN -0.059 nan 8.250 nan 0.000 0.441 373 P HA 0.016 nan 4.420 nan 0.000 0.269 373 P C -0.748 176.343 177.300 -0.349 0.000 1.209 373 P CA -0.147 62.853 63.100 -0.167 0.000 0.776 373 P CB 0.233 31.887 31.700 -0.077 0.000 0.876 374 F N 4.382 124.162 119.950 -0.284 0.000 2.413 374 F HA 0.272 4.801 4.527 0.003 0.000 0.359 374 F C 0.102 175.766 175.800 -0.227 0.000 1.122 374 F CA -0.086 57.755 58.000 -0.264 0.000 1.160 374 F CB -0.373 38.537 39.000 -0.149 0.000 1.146 374 F HN 0.391 nan 8.300 nan 0.000 0.514 375 H N 4.456 123.148 119.070 -0.630 0.000 2.838 375 H HA 0.372 4.930 4.556 0.003 0.000 0.234 375 H C -3.112 171.901 175.328 -0.526 0.000 1.397 375 H CA -2.203 53.510 56.048 -0.559 0.000 1.470 375 H CB -0.823 28.779 29.762 -0.267 0.000 1.974 375 H HN 0.261 nan 8.280 nan 0.000 0.625 376 P HA 0.206 nan 4.420 nan 0.000 0.272 376 P C -2.411 174.789 177.300 -0.168 0.000 1.230 376 P CA -1.315 61.581 63.100 -0.338 0.000 0.788 376 P CB 0.414 31.868 31.700 -0.409 0.000 0.949 377 P HA 0.044 nan 4.420 nan 0.000 0.269 377 P C -0.193 177.088 177.300 -0.033 0.000 1.215 377 P CA 0.179 63.260 63.100 -0.032 0.000 0.780 377 P CB -0.134 31.569 31.700 0.005 0.000 0.898 378 T N 1.195 115.727 114.554 -0.036 0.000 2.946 378 T HA 0.330 4.682 4.350 0.004 0.000 0.311 378 T C 0.364 175.023 174.700 -0.068 0.000 1.063 378 T CA 0.483 62.567 62.100 -0.027 0.000 1.139 378 T CB -0.012 68.859 68.868 0.005 0.000 0.994 378 T HN 0.526 nan 8.240 nan 0.000 0.547 379 A N 2.884 125.613 122.820 -0.153 0.000 2.365 379 A HA 0.736 5.058 4.320 0.004 0.000 0.318 379 A C -0.666 176.866 177.584 -0.087 0.000 1.091 379 A CA -0.685 51.173 52.037 -0.299 0.000 0.763 379 A CB 1.332 19.660 19.000 -1.120 0.000 1.248 379 A HN 0.655 nan 8.150 nan 0.000 0.442 380 V N 2.284 122.208 119.914 0.016 0.000 2.555 380 V HA 0.738 4.860 4.120 0.004 0.000 0.302 380 V C -0.651 175.599 176.094 0.261 0.000 1.038 380 V CA -0.300 62.053 62.300 0.088 0.000 0.887 380 V CB 0.848 32.688 31.823 0.027 0.000 0.991 380 V HN 0.909 nan 8.190 nan 0.000 0.434 381 F N 2.719 122.760 119.950 0.152 0.000 2.664 381 F HA 0.937 5.466 4.527 0.004 0.000 0.317 381 F C -0.456 175.489 175.800 0.242 0.000 1.108 381 F CA -1.125 57.031 58.000 0.260 0.000 0.957 381 F CB 1.540 40.798 39.000 0.429 0.000 1.365 381 F HN 0.665 nan 8.300 nan 0.000 0.475 382 C N 1.167 120.692 119.300 0.374 0.000 3.082 382 C HA 0.919 5.381 4.460 0.004 0.000 0.324 382 C C -1.454 173.756 174.990 0.366 0.000 1.210 382 C CA -0.953 58.165 59.018 0.166 0.000 1.366 382 C CB 0.725 28.409 27.740 -0.092 0.000 1.756 382 C HN 1.337 nan 8.230 nan 0.000 0.485 383 Y N 0.955 121.379 120.300 0.206 0.000 2.644 383 Y HA 0.871 5.423 4.550 0.004 0.000 0.338 383 Y C -0.915 175.131 175.900 0.244 0.000 1.119 383 Y CA -1.880 56.316 58.100 0.160 0.000 1.060 383 Y CB 0.690 38.974 38.460 -0.293 0.000 1.294 383 Y HN 0.659 nan 8.280 nan 0.000 0.472 384 I N 2.769 123.591 120.570 0.420 0.000 2.365 384 I HA 0.258 4.431 4.170 0.004 0.000 0.291 384 I C 0.504 176.781 176.117 0.266 0.000 1.004 384 I CA -0.311 61.113 61.300 0.207 0.000 1.311 384 I CB 1.291 39.341 38.000 0.083 0.000 1.401 384 I HN 0.895 nan 8.210 nan 0.000 0.491 385 T N 2.129 116.717 114.554 0.058 0.000 2.934 385 T HA 0.392 4.744 4.350 0.004 0.000 0.283 385 T C 0.023 174.738 174.700 0.025 0.000 1.005 385 T CA -0.735 61.409 62.100 0.072 0.000 1.041 385 T CB 1.835 70.662 68.868 -0.067 0.000 1.042 385 T HN 0.447 nan 8.240 nan 0.000 0.505 386 E N 0.760 120.964 120.200 0.006 0.000 2.398 386 E HA 0.146 4.498 4.350 0.004 0.000 0.263 386 E C -0.136 176.444 176.600 -0.033 0.000 1.046 386 E CA 0.184 56.576 56.400 -0.013 0.000 0.908 386 E CB 0.462 30.110 29.700 -0.087 0.000 0.963 386 E HN 0.610 nan 8.360 nan 0.000 0.431 387 Q N 0.859 120.649 119.800 -0.017 0.000 2.227 387 Q HA 0.676 5.018 4.340 0.004 0.000 0.245 387 Q C -0.140 175.856 176.000 -0.007 0.000 0.926 387 Q CA -0.314 55.474 55.803 -0.024 0.000 0.895 387 Q CB 1.830 30.555 28.738 -0.022 0.000 1.230 387 Q HN 0.682 nan 8.270 nan 0.000 0.450 388 G N 0.000 108.794 108.800 -0.010 0.000 5.446 388 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 388 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 388 G CA 0.000 nan 45.100 nan 0.000 0.502 388 G HN 0.000 nan 8.290 nan 0.000 0.925