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 2wsh_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHXXKEIATE YSFIKYTELE LDDNGSIKQL SIPNKYNVIY AIAINDELVY DATA SEQUENCE IGKTKNLRKR INYYRTAINR KDKTSDSTKS ALIHSALKEG SKVEFYARQC DATA SEQUENCE FNLSXTNELG TXTIATIDLE APLFIKLFNP PWNIQ 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.244 175.328 -0.141 0.000 0.993 -2 H CA 0.000 55.985 56.048 -0.105 0.000 1.023 -2 H CB 0.000 29.633 29.762 -0.214 0.000 1.292 3 E N 1.349 121.558 120.200 0.015 0.000 2.076 3 E HA 0.023 4.373 4.350 -0.000 0.000 0.190 3 E C 1.824 178.471 176.600 0.077 0.000 0.979 3 E CA 1.417 57.859 56.400 0.069 0.000 0.807 3 E CB 0.116 29.884 29.700 0.114 0.000 0.761 3 E HN 0.322 nan 8.360 nan 0.000 0.454 4 I N 1.612 122.186 120.570 0.006 0.000 2.226 4 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 4 I C 2.596 178.824 176.117 0.184 0.000 1.100 4 I CA 0.996 62.343 61.300 0.078 0.000 1.374 4 I CB -0.383 37.410 38.000 -0.344 0.000 1.057 4 I HN 0.093 nan 8.210 nan 0.000 0.413 5 A N -0.146 122.666 122.820 -0.015 0.000 1.940 5 A HA -0.267 4.052 4.320 -0.000 0.000 0.219 5 A C 2.450 180.164 177.584 0.217 0.000 1.176 5 A CA 2.651 54.761 52.037 0.122 0.000 0.631 5 A CB -0.992 17.997 19.000 -0.018 0.000 0.814 5 A HN 0.431 nan 8.150 nan 0.000 0.446 6 T N -1.498 113.138 114.554 0.137 0.000 2.937 6 T HA -0.073 4.277 4.350 -0.000 0.000 0.260 6 T C 1.845 176.590 174.700 0.074 0.000 1.051 6 T CA 1.481 63.644 62.100 0.105 0.000 1.141 6 T CB -0.205 68.706 68.868 0.070 0.000 0.879 6 T HN 0.626 nan 8.240 nan 0.000 0.459 7 E N -1.099 119.139 120.200 0.062 0.000 2.150 7 E HA -0.085 4.264 4.350 -0.000 0.000 0.193 7 E C 0.466 176.882 176.600 -0.307 0.000 0.985 7 E CA 1.015 57.332 56.400 -0.139 0.000 0.814 7 E CB 0.049 29.646 29.700 -0.171 0.000 0.752 7 E HN 0.689 nan 8.360 nan 0.000 0.466 8 Y N -0.739 119.708 120.300 0.245 0.000 2.682 8 Y HA 0.298 4.848 4.550 -0.001 0.000 0.251 8 Y C 0.202 176.153 175.900 0.084 0.000 1.172 8 Y CA -0.202 58.052 58.100 0.257 0.000 1.186 8 Y CB 0.952 39.734 38.460 0.536 0.000 1.216 8 Y HN -0.180 nan 8.280 nan 0.000 0.540 9 S N 0.563 116.374 115.700 0.185 0.000 3.631 9 S HA -0.241 4.229 4.470 -0.000 0.000 0.366 9 S C -0.334 174.294 174.600 0.048 0.000 0.993 9 S CA 0.206 58.467 58.200 0.102 0.000 1.167 9 S CB -1.951 61.278 63.200 0.047 0.000 0.909 9 S HN 0.365 nan 8.310 nan 0.000 0.478 10 F N 0.871 120.915 119.950 0.157 0.000 2.438 10 F HA 0.494 5.022 4.527 0.001 0.000 0.356 10 F C 0.895 176.863 175.800 0.281 0.000 1.099 10 F CA -0.356 57.751 58.000 0.179 0.000 1.185 10 F CB 0.615 39.664 39.000 0.082 0.000 1.115 10 F HN 0.156 nan 8.300 nan 0.000 0.526 11 I N 3.843 124.654 120.570 0.403 0.000 2.377 11 I HA 0.208 4.378 4.170 -0.000 0.000 0.293 11 I C -0.050 176.182 176.117 0.193 0.000 0.987 11 I CA -1.091 60.380 61.300 0.284 0.000 1.185 11 I CB 1.666 39.764 38.000 0.164 0.000 1.341 11 I HN 0.473 nan 8.210 nan 0.000 0.455 12 K N 4.898 125.246 120.400 -0.086 0.000 2.472 12 K HA -0.088 4.232 4.320 -0.000 0.000 0.280 12 K C -0.080 176.447 176.600 -0.120 0.000 1.028 12 K CA 0.433 56.401 56.287 -0.532 0.000 1.045 12 K CB 0.526 32.672 32.500 -0.590 0.000 0.902 12 K HN 0.552 nan 8.250 nan 0.000 0.478 13 Y N 3.167 123.361 120.300 -0.177 0.000 2.314 13 Y HA 0.163 4.713 4.550 -0.001 0.000 0.294 13 Y C 0.625 176.490 175.900 -0.057 0.000 1.139 13 Y CA 0.872 58.938 58.100 -0.057 0.000 1.162 13 Y CB 0.621 39.091 38.460 0.017 0.000 1.121 13 Y HN 0.683 nan 8.280 nan 0.000 0.529 14 T N -0.535 113.984 114.554 -0.058 0.000 2.718 14 T HA 0.317 4.667 4.350 -0.000 0.000 0.306 14 T C -2.057 172.674 174.700 0.051 0.000 1.485 14 T CA -0.784 61.243 62.100 -0.122 0.000 0.997 14 T CB 1.567 70.286 68.868 -0.247 0.000 1.504 14 T HN 0.244 nan 8.240 nan 0.000 0.497 15 E N 1.328 121.546 120.200 0.030 0.000 2.288 15 E HA 0.667 5.017 4.350 -0.000 0.000 0.268 15 E C -1.211 175.449 176.600 0.099 0.000 0.885 15 E CA -0.759 55.690 56.400 0.082 0.000 0.767 15 E CB 1.365 31.078 29.700 0.021 0.000 1.220 15 E HN 0.533 nan 8.360 nan 0.000 0.427 16 L N 3.419 124.730 121.223 0.147 0.000 2.322 16 L HA 0.499 4.839 4.340 -0.000 0.000 0.279 16 L C -0.367 176.553 176.870 0.084 0.000 1.036 16 L CA -0.515 54.402 54.840 0.129 0.000 0.807 16 L CB 1.306 43.485 42.059 0.199 0.000 1.226 16 L HN 0.642 nan 8.230 nan 0.000 0.433 17 E N 3.547 123.785 120.200 0.064 0.000 2.335 17 E HA 0.450 4.800 4.350 -0.000 0.000 0.280 17 E C -1.509 175.120 176.600 0.048 0.000 0.918 17 E CA -0.870 55.559 56.400 0.049 0.000 0.765 17 E CB 2.084 31.802 29.700 0.031 0.000 1.218 17 E HN 0.386 nan 8.360 nan 0.000 0.425 18 L N 2.542 123.796 121.223 0.051 0.000 2.371 18 L HA 0.242 4.582 4.340 -0.000 0.000 0.272 18 L C 0.425 177.315 176.870 0.033 0.000 1.124 18 L CA -0.424 54.446 54.840 0.050 0.000 0.816 18 L CB 0.284 42.380 42.059 0.061 0.000 1.129 18 L HN 0.691 nan 8.230 nan 0.000 0.448 19 D N -0.111 120.306 120.400 0.028 0.000 2.511 19 D HA 0.049 4.688 4.640 -0.000 0.000 0.276 19 D C 0.434 176.745 176.300 0.019 0.000 1.220 19 D CA -0.524 53.487 54.000 0.019 0.000 1.077 19 D CB 0.484 41.292 40.800 0.013 0.000 1.126 19 D HN 0.347 nan 8.370 nan 0.000 0.583 20 D N -1.213 119.195 120.400 0.013 0.000 2.149 20 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 20 D C 0.961 177.269 176.300 0.014 0.000 0.990 20 D CA 1.352 55.360 54.000 0.012 0.000 0.839 20 D CB -0.379 40.426 40.800 0.008 0.000 0.948 20 D HN 0.596 nan 8.370 nan 0.000 0.460 21 N N -1.048 117.661 118.700 0.015 0.000 2.270 21 N HA 0.215 4.955 4.740 -0.000 0.000 0.198 21 N C 1.022 176.548 175.510 0.026 0.000 1.117 21 N CA 0.544 53.604 53.050 0.017 0.000 0.845 21 N CB 0.650 39.144 38.487 0.012 0.000 0.980 21 N HN 0.069 nan 8.380 nan 0.000 0.486 22 G N -0.999 107.820 108.800 0.033 0.000 2.140 22 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.211 22 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.211 22 G C -0.330 174.604 174.900 0.056 0.000 1.013 22 G CA 0.126 45.258 45.100 0.054 0.000 0.705 22 G HN 0.582 nan 8.290 nan 0.000 0.508 23 S N -0.385 115.335 115.700 0.033 0.000 2.489 23 S HA 0.682 5.152 4.470 -0.000 0.000 0.291 23 S C 0.801 175.415 174.600 0.024 0.000 1.151 23 S CA -0.790 57.421 58.200 0.019 0.000 1.082 23 S CB 0.512 63.715 63.200 0.005 0.000 1.019 23 S HN 0.475 nan 8.310 nan 0.000 0.492 24 I N 5.465 126.047 120.570 0.022 0.000 2.671 24 I HA 0.010 4.180 4.170 -0.000 0.000 0.285 24 I C 0.869 176.995 176.117 0.015 0.000 1.148 24 I CA 0.084 61.402 61.300 0.030 0.000 1.386 24 I CB 0.094 38.116 38.000 0.036 0.000 1.406 24 I HN 0.578 nan 8.210 nan 0.000 0.540 25 K N 5.894 126.303 120.400 0.015 0.000 2.455 25 K HA 0.020 4.340 4.320 -0.000 0.000 0.269 25 K C 0.152 176.750 176.600 -0.003 0.000 0.972 25 K CA -0.188 56.102 56.287 0.004 0.000 0.938 25 K CB 0.327 32.828 32.500 0.003 0.000 0.931 25 K HN 0.525 nan 8.250 nan 0.000 0.507 26 Q N 0.808 120.602 119.800 -0.010 0.000 2.492 26 Q HA 0.134 4.474 4.340 -0.000 0.000 0.238 26 Q C -0.475 175.509 176.000 -0.027 0.000 1.045 26 Q CA 0.093 55.886 55.803 -0.018 0.000 0.934 26 Q CB 0.448 29.175 28.738 -0.018 0.000 1.276 26 Q HN 0.328 nan 8.270 nan 0.000 0.521 27 L N 0.974 122.174 121.223 -0.038 0.000 2.298 27 L HA 0.323 4.663 4.340 -0.000 0.000 0.284 27 L C -0.256 176.573 176.870 -0.069 0.000 1.013 27 L CA -0.499 54.304 54.840 -0.062 0.000 0.824 27 L CB 1.727 43.741 42.059 -0.074 0.000 1.221 27 L HN 0.441 nan 8.230 nan 0.000 0.418 28 S N 5.964 121.618 115.700 -0.077 0.000 2.464 28 S HA 0.659 5.128 4.470 -0.000 0.000 0.313 28 S C -0.378 174.153 174.600 -0.114 0.000 1.078 28 S CA -0.505 57.650 58.200 -0.074 0.000 1.096 28 S CB -0.343 62.824 63.200 -0.056 0.000 1.032 28 S HN 0.493 nan 8.310 nan 0.000 0.498 29 I N 1.867 122.364 120.570 -0.121 0.000 2.752 29 I HA 0.615 4.785 4.170 -0.000 0.000 0.295 29 I C -2.985 173.085 176.117 -0.079 0.000 1.219 29 I CA -2.768 58.422 61.300 -0.183 0.000 1.030 29 I CB 1.799 39.562 38.000 -0.394 0.000 1.259 29 I HN 0.249 nan 8.210 nan 0.000 0.423 30 P HA 0.224 nan 4.420 nan 0.000 0.272 30 P C -0.686 176.651 177.300 0.060 0.000 1.240 30 P CA -0.359 62.751 63.100 0.016 0.000 0.791 30 P CB 0.407 32.124 31.700 0.028 0.000 0.978 31 N N 1.099 119.793 118.700 -0.011 0.000 2.297 31 N HA 0.133 4.873 4.740 -0.000 0.000 0.232 31 N C -0.079 175.266 175.510 -0.274 0.000 1.311 31 N CA 0.467 53.391 53.050 -0.210 0.000 0.897 31 N CB 0.265 38.542 38.487 -0.349 0.000 1.137 31 N HN 0.391 nan 8.380 nan 0.000 0.449 32 K N 0.807 120.841 120.400 -0.610 0.000 2.587 32 K HA 0.255 4.574 4.320 -0.000 0.000 0.256 32 K C -1.873 174.393 176.600 -0.558 0.000 0.974 32 K CA -0.363 55.648 56.287 -0.460 0.000 0.855 32 K CB 0.688 32.991 32.500 -0.327 0.000 1.292 32 K HN 0.409 nan 8.250 nan 0.000 0.444 33 Y N 2.070 122.354 120.300 -0.026 0.000 2.487 33 Y HA 0.381 4.932 4.550 0.001 0.000 0.337 33 Y C 0.585 176.484 175.900 -0.000 0.000 1.076 33 Y CA -0.858 57.233 58.100 -0.017 0.000 1.115 33 Y CB 1.846 40.306 38.460 -0.001 0.000 1.235 33 Y HN 0.788 nan 8.280 nan 0.000 0.468 34 N N 0.717 119.513 118.700 0.160 0.000 2.699 34 N HA -0.141 4.599 4.740 -0.000 0.000 0.257 34 N C -1.502 174.056 175.510 0.080 0.000 1.077 34 N CA 0.222 53.335 53.050 0.105 0.000 0.702 34 N CB -0.433 38.118 38.487 0.106 0.000 0.886 34 N HN 0.510 nan 8.380 nan 0.000 0.549 35 V N -1.378 118.581 119.914 0.075 0.000 3.040 35 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 35 V C 0.274 176.440 176.094 0.119 0.000 1.115 35 V CA -1.188 61.157 62.300 0.074 0.000 0.998 35 V CB 1.994 33.845 31.823 0.046 0.000 1.042 35 V HN 0.024 nan 8.190 nan 0.000 0.433 36 I N 3.618 124.244 120.570 0.094 0.000 2.395 36 I HA 0.414 4.584 4.170 -0.000 0.000 0.289 36 I C -0.204 176.055 176.117 0.237 0.000 1.023 36 I CA -0.012 61.350 61.300 0.104 0.000 1.350 36 I CB 0.712 38.735 38.000 0.039 0.000 1.409 36 I HN 0.980 nan 8.210 nan 0.000 0.507 37 Y N 4.240 124.630 120.300 0.150 0.000 2.509 37 Y HA 0.876 5.426 4.550 -0.001 0.000 0.341 37 Y C -0.596 175.387 175.900 0.138 0.000 1.038 37 Y CA -1.357 56.877 58.100 0.224 0.000 1.089 37 Y CB 1.426 40.032 38.460 0.242 0.000 1.241 37 Y HN 0.563 nan 8.280 nan 0.000 0.468 38 A N 4.081 127.028 122.820 0.211 0.000 2.356 38 A HA 0.726 5.045 4.320 -0.000 0.000 0.310 38 A C -1.241 176.323 177.584 -0.033 0.000 1.075 38 A CA -0.892 51.046 52.037 -0.165 0.000 0.746 38 A CB 0.631 19.245 19.000 -0.643 0.000 1.221 38 A HN 0.793 nan 8.150 nan 0.000 0.443 39 I N 1.950 122.411 120.570 -0.181 0.000 2.359 39 I HA 0.557 4.727 4.170 -0.000 0.000 0.294 39 I C 0.494 176.343 176.117 -0.447 0.000 0.987 39 I CA -0.263 60.786 61.300 -0.419 0.000 1.225 39 I CB 1.798 39.539 38.000 -0.431 0.000 1.366 39 I HN 0.711 nan 8.210 nan 0.000 0.466 40 A N 7.897 130.488 122.820 -0.382 0.000 2.343 40 A HA 0.796 5.116 4.320 -0.000 0.000 0.316 40 A C -0.808 176.612 177.584 -0.273 0.000 1.104 40 A CA -0.496 51.344 52.037 -0.327 0.000 0.768 40 A CB 1.167 20.032 19.000 -0.224 0.000 1.213 40 A HN 0.531 nan 8.150 nan 0.000 0.456 41 I N 2.750 123.157 120.570 -0.272 0.000 2.382 41 I HA 0.283 4.453 4.170 -0.000 0.000 0.286 41 I C -0.270 175.778 176.117 -0.114 0.000 1.002 41 I CA -0.400 60.797 61.300 -0.172 0.000 1.135 41 I CB 0.932 38.830 38.000 -0.169 0.000 1.288 41 I HN 0.776 nan 8.210 nan 0.000 0.448 42 N N 4.260 122.920 118.700 -0.067 0.000 2.727 42 N HA -0.244 4.495 4.740 -0.000 0.000 0.249 42 N C 0.272 175.751 175.510 -0.052 0.000 1.048 42 N CA 1.263 54.290 53.050 -0.038 0.000 0.714 42 N CB -1.046 37.429 38.487 -0.019 0.000 0.959 42 N HN 0.862 nan 8.380 nan 0.000 0.544 43 D N -0.863 119.477 120.400 -0.100 0.000 2.751 43 D HA -0.206 4.433 4.640 -0.000 0.000 0.233 43 D C -0.980 175.168 176.300 -0.253 0.000 1.149 43 D CA 1.545 55.421 54.000 -0.206 0.000 0.682 43 D CB -0.598 40.061 40.800 -0.234 0.000 1.068 43 D HN 0.680 nan 8.370 nan 0.000 0.429 44 E N -0.266 119.811 120.200 -0.206 0.000 2.224 44 E HA 0.362 4.712 4.350 -0.000 0.000 0.265 44 E C -0.545 175.873 176.600 -0.304 0.000 0.878 44 E CA -1.316 54.962 56.400 -0.203 0.000 0.759 44 E CB 1.702 31.335 29.700 -0.112 0.000 1.164 44 E HN 0.133 nan 8.360 nan 0.000 0.414 45 L N 4.313 125.326 121.223 -0.350 0.000 2.534 45 L HA -0.016 4.324 4.340 -0.000 0.000 0.271 45 L C 0.542 177.165 176.870 -0.411 0.000 1.178 45 L CA 0.603 55.177 54.840 -0.443 0.000 0.907 45 L CB 0.832 42.562 42.059 -0.548 0.000 1.164 45 L HN 0.597 nan 8.230 nan 0.000 0.482 46 V N 3.000 122.586 119.914 -0.547 0.000 3.612 46 V HA 0.375 4.494 4.120 -0.000 0.000 0.268 46 V C -0.209 175.589 176.094 -0.494 0.000 1.365 46 V CA -0.205 61.648 62.300 -0.744 0.000 1.044 46 V CB -0.488 30.413 31.823 -1.536 0.000 0.820 46 V HN 0.750 nan 8.190 nan 0.000 0.444 47 Y N -0.067 119.940 120.300 -0.488 0.000 2.480 47 Y HA 0.699 5.248 4.550 -0.000 0.000 0.329 47 Y C -1.555 174.180 175.900 -0.274 0.000 1.127 47 Y CA -1.415 56.541 58.100 -0.240 0.000 1.037 47 Y CB 1.839 40.271 38.460 -0.047 0.000 1.320 47 Y HN -0.016 nan 8.280 nan 0.000 0.446 48 I N 5.332 125.361 120.570 -0.902 0.000 2.362 48 I HA 0.599 4.769 4.170 -0.000 0.000 0.289 48 I C 0.359 175.761 176.117 -1.191 0.000 0.994 48 I CA -0.210 60.599 61.300 -0.819 0.000 1.158 48 I CB 1.010 38.745 38.000 -0.443 0.000 1.315 48 I HN 0.821 nan 8.210 nan 0.000 0.451 49 G N 6.295 114.419 108.800 -1.125 0.000 2.685 49 G HA2 0.752 4.712 3.960 -0.000 0.000 0.298 49 G HA3 0.752 4.712 3.960 -0.000 0.000 0.298 49 G C -1.050 173.586 174.900 -0.440 0.000 1.277 49 G CA -0.608 43.964 45.100 -0.880 0.000 0.986 49 G HN 0.585 nan 8.290 nan 0.000 0.487 50 K N -1.297 119.091 120.400 -0.021 0.000 2.385 50 K HA 0.811 5.131 4.320 -0.000 0.000 0.248 50 K C -1.470 175.290 176.600 0.267 0.000 0.955 50 K CA -0.794 55.574 56.287 0.136 0.000 0.816 50 K CB 2.485 35.023 32.500 0.063 0.000 1.250 50 K HN 0.544 nan 8.250 nan 0.000 0.434 51 T N 0.415 115.102 114.554 0.222 0.000 2.942 51 T HA 0.264 4.614 4.350 -0.000 0.000 0.327 51 T C -0.430 174.321 174.700 0.086 0.000 1.360 51 T CA -0.724 61.462 62.100 0.143 0.000 1.055 51 T CB 1.582 70.514 68.868 0.108 0.000 1.261 51 T HN 0.746 nan 8.240 nan 0.000 0.485 52 K N 1.859 122.299 120.400 0.067 0.000 2.366 52 K HA 0.181 4.501 4.320 -0.000 0.000 0.198 52 K C 0.424 177.110 176.600 0.143 0.000 1.044 52 K CA 0.227 56.569 56.287 0.092 0.000 0.973 52 K CB 0.186 32.728 32.500 0.071 0.000 0.767 52 K HN 0.342 nan 8.250 nan 0.000 0.475 53 N N 0.552 119.283 118.700 0.051 0.000 2.747 53 N HA 0.015 4.754 4.740 -0.000 0.000 0.262 53 N C -0.310 175.107 175.510 -0.156 0.000 1.261 53 N CA -0.161 52.882 53.050 -0.011 0.000 0.809 53 N CB 1.080 39.617 38.487 0.083 0.000 1.450 53 N HN -0.090 nan 8.380 nan 0.000 0.560 54 L N 3.844 124.897 121.223 -0.284 0.000 2.109 54 L HA 0.230 4.570 4.340 -0.000 0.000 0.207 54 L C 2.301 178.982 176.870 -0.314 0.000 1.086 54 L CA 1.683 56.290 54.840 -0.387 0.000 0.760 54 L CB -0.304 41.385 42.059 -0.616 0.000 0.910 54 L HN 0.590 nan 8.230 nan 0.000 0.437 55 R N -0.585 119.787 120.500 -0.214 0.000 2.096 55 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 55 R C 2.318 178.573 176.300 -0.075 0.000 1.127 55 R CA 1.537 57.606 56.100 -0.051 0.000 0.968 55 R CB -0.067 30.224 30.300 -0.014 0.000 0.861 55 R HN 0.321 nan 8.270 nan 0.000 0.440 56 K N -0.356 119.991 120.400 -0.089 0.000 2.057 56 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 56 K C 2.215 178.759 176.600 -0.093 0.000 1.050 56 K CA 1.260 57.511 56.287 -0.061 0.000 0.935 56 K CB -0.090 32.388 32.500 -0.035 0.000 0.715 56 K HN -0.050 nan 8.250 nan 0.000 0.439 57 R N 1.402 121.794 120.500 -0.180 0.000 2.073 57 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 57 R C 1.991 178.134 176.300 -0.261 0.000 1.134 57 R CA 1.345 57.274 56.100 -0.286 0.000 0.952 57 R CB -0.582 29.500 30.300 -0.364 0.000 0.850 57 R HN 0.089 nan 8.270 nan 0.000 0.433 58 I N 0.886 121.318 120.570 -0.231 0.000 2.163 58 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 58 I C 1.707 177.807 176.117 -0.027 0.000 1.085 58 I CA 1.554 62.745 61.300 -0.183 0.000 1.347 58 I CB -1.536 36.242 38.000 -0.369 0.000 1.044 58 I HN 0.271 nan 8.210 nan 0.000 0.408 59 N N -0.321 118.355 118.700 -0.039 0.000 2.223 59 N HA -0.252 4.487 4.740 -0.000 0.000 0.185 59 N C 1.989 177.509 175.510 0.017 0.000 1.016 59 N CA 0.934 53.980 53.050 -0.006 0.000 0.863 59 N CB -0.313 38.166 38.487 -0.015 0.000 0.983 59 N HN 0.403 nan 8.380 nan 0.000 0.429 60 Y N 0.425 120.640 120.300 -0.141 0.000 2.128 60 Y HA -0.341 4.209 4.550 -0.000 0.000 0.284 60 Y C 1.616 177.442 175.900 -0.124 0.000 1.154 60 Y CA 1.589 59.585 58.100 -0.172 0.000 1.149 60 Y CB -0.331 37.959 38.460 -0.284 0.000 0.976 60 Y HN 0.064 nan 8.280 nan 0.000 0.505 61 Y N 0.546 120.971 120.300 0.209 0.000 2.097 61 Y HA -0.274 4.275 4.550 -0.000 0.000 0.282 61 Y C 2.866 178.762 175.900 -0.007 0.000 1.152 61 Y CA 1.988 60.161 58.100 0.122 0.000 1.136 61 Y CB -1.059 37.517 38.460 0.193 0.000 0.975 61 Y HN 0.123 nan 8.280 nan 0.000 0.498 62 R N -0.228 120.364 120.500 0.154 0.000 2.096 62 R HA -0.183 4.156 4.340 -0.000 0.000 0.240 62 R C 2.018 178.304 176.300 -0.022 0.000 1.139 62 R CA 2.322 58.455 56.100 0.056 0.000 0.952 62 R CB -0.609 29.709 30.300 0.031 0.000 0.854 62 R HN 0.282 nan 8.270 nan 0.000 0.436 63 T N 0.714 115.230 114.554 -0.064 0.000 2.674 63 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 63 T C 1.888 176.496 174.700 -0.152 0.000 1.039 63 T CA 1.459 63.493 62.100 -0.109 0.000 1.150 63 T CB -0.456 68.334 68.868 -0.129 0.000 0.864 63 T HN 0.507 nan 8.240 nan 0.000 0.427 64 A N 1.065 123.747 122.820 -0.230 0.000 1.917 64 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 64 A C 2.295 179.786 177.584 -0.154 0.000 1.182 64 A CA 1.546 53.442 52.037 -0.235 0.000 0.633 64 A CB -0.852 17.956 19.000 -0.320 0.000 0.819 64 A HN 0.555 nan 8.150 nan 0.000 0.448 65 I N -0.534 119.959 120.570 -0.127 0.000 2.233 65 I HA -0.194 3.976 4.170 -0.000 0.000 0.243 65 I C 2.068 178.044 176.117 -0.235 0.000 1.093 65 I CA 1.112 62.292 61.300 -0.199 0.000 1.380 65 I CB -0.451 37.453 38.000 -0.159 0.000 1.067 65 I HN 0.246 nan 8.210 nan 0.000 0.413 66 N N 0.833 119.444 118.700 -0.147 0.000 2.223 66 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 66 N C 1.720 177.168 175.510 -0.102 0.000 1.016 66 N CA 0.996 53.978 53.050 -0.114 0.000 0.863 66 N CB -0.196 38.249 38.487 -0.069 0.000 0.983 66 N HN 0.186 nan 8.380 nan 0.000 0.429 67 R N 0.945 121.382 120.500 -0.105 0.000 2.297 67 R HA 0.147 4.486 4.340 -0.000 0.000 0.197 67 R C 0.035 176.283 176.300 -0.086 0.000 0.943 67 R CA -0.043 56.005 56.100 -0.086 0.000 1.038 67 R CB -0.099 30.148 30.300 -0.088 0.000 0.957 67 R HN 0.242 nan 8.270 nan 0.000 0.484 68 K N 1.569 121.902 120.400 -0.112 0.000 3.077 68 K HA -0.184 4.136 4.320 -0.000 0.000 0.264 68 K C -0.495 176.061 176.600 -0.073 0.000 1.008 68 K CA 0.840 57.070 56.287 -0.096 0.000 0.740 68 K CB -1.007 31.456 32.500 -0.061 0.000 1.273 68 K HN 0.135 nan 8.250 nan 0.000 0.477 69 D N 1.036 121.382 120.400 -0.089 0.000 2.316 69 D HA 0.126 4.766 4.640 -0.000 0.000 0.245 69 D C 0.336 176.596 176.300 -0.066 0.000 1.171 69 D CA -0.145 53.807 54.000 -0.080 0.000 0.856 69 D CB 0.859 41.593 40.800 -0.110 0.000 1.090 69 D HN 0.147 nan 8.370 nan 0.000 0.476 70 K N 1.535 121.910 120.400 -0.042 0.000 2.399 70 K HA 0.051 4.370 4.320 -0.000 0.000 0.204 70 K C 1.308 177.897 176.600 -0.017 0.000 1.023 70 K CA 0.122 56.393 56.287 -0.026 0.000 1.127 70 K CB 0.597 33.086 32.500 -0.017 0.000 0.856 70 K HN 0.436 nan 8.250 nan 0.000 0.514 71 T N -2.769 111.772 114.554 -0.021 0.000 3.081 71 T HA 0.007 4.357 4.350 -0.000 0.000 0.250 71 T C 1.519 176.224 174.700 0.008 0.000 1.100 71 T CA 0.183 62.279 62.100 -0.007 0.000 1.038 71 T CB 0.012 68.873 68.868 -0.011 0.000 0.962 71 T HN -0.080 nan 8.240 nan 0.000 0.516 72 S N 1.975 117.678 115.700 0.005 0.000 2.595 72 S HA 0.060 4.530 4.470 -0.000 0.000 0.235 72 S C 0.510 175.177 174.600 0.111 0.000 0.974 72 S CA 0.437 58.670 58.200 0.054 0.000 0.942 72 S CB -0.754 62.444 63.200 -0.003 0.000 0.766 72 S HN 0.757 nan 8.310 nan 0.000 0.536 73 D N 1.713 122.152 120.400 0.066 0.000 3.357 73 D HA -0.149 4.490 4.640 -0.000 0.000 0.238 73 D C 0.343 176.691 176.300 0.079 0.000 1.126 73 D CA 0.749 54.787 54.000 0.064 0.000 0.984 73 D CB -1.342 39.502 40.800 0.073 0.000 0.925 73 D HN 0.381 nan 8.370 nan 0.000 0.414 74 S N 0.327 116.052 115.700 0.042 0.000 2.663 74 S HA 0.185 4.655 4.470 -0.000 0.000 0.243 74 S C 1.633 176.227 174.600 -0.010 0.000 1.009 74 S CA 0.267 58.490 58.200 0.037 0.000 0.988 74 S CB 0.771 63.976 63.200 0.009 0.000 0.896 74 S HN 0.306 nan 8.310 nan 0.000 0.502 75 T N 3.266 117.796 114.554 -0.039 0.000 2.684 75 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 75 T C 1.705 176.263 174.700 -0.237 0.000 1.036 75 T CA 1.583 63.609 62.100 -0.123 0.000 1.148 75 T CB -0.213 68.584 68.868 -0.119 0.000 0.863 75 T HN 0.477 nan 8.240 nan 0.000 0.436 76 K N 1.045 121.323 120.400 -0.204 0.000 2.026 76 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 76 K C 2.809 179.285 176.600 -0.206 0.000 1.048 76 K CA 1.642 57.732 56.287 -0.328 0.000 0.929 76 K CB -0.244 32.179 32.500 -0.128 0.000 0.713 76 K HN 0.429 nan 8.250 nan 0.000 0.439 77 S N 0.868 116.592 115.700 0.040 0.000 2.382 77 S HA -0.143 4.326 4.470 -0.000 0.000 0.228 77 S C 2.225 176.831 174.600 0.009 0.000 1.027 77 S CA 1.091 59.352 58.200 0.102 0.000 0.991 77 S CB -0.275 63.014 63.200 0.148 0.000 0.823 77 S HN 0.306 nan 8.310 nan 0.000 0.469 78 A N 1.689 124.479 122.820 -0.050 0.000 1.929 78 A HA 0.257 4.576 4.320 -0.000 0.000 0.216 78 A C 2.280 179.806 177.584 -0.098 0.000 1.176 78 A CA 1.102 53.117 52.037 -0.036 0.000 0.628 78 A CB -0.710 18.256 19.000 -0.057 0.000 0.816 78 A HN 0.524 nan 8.150 nan 0.000 0.444 79 L N -0.549 120.496 121.223 -0.297 0.000 2.056 79 L HA -0.122 4.217 4.340 -0.000 0.000 0.207 79 L C 2.394 179.174 176.870 -0.151 0.000 1.078 79 L CA 1.077 55.659 54.840 -0.429 0.000 0.749 79 L CB -0.448 40.857 42.059 -1.256 0.000 0.901 79 L HN 0.347 nan 8.230 nan 0.000 0.433 80 I N -1.068 119.447 120.570 -0.090 0.000 2.226 80 I HA -0.359 3.811 4.170 -0.000 0.000 0.245 80 I C 2.617 178.828 176.117 0.158 0.000 1.100 80 I CA 1.445 62.830 61.300 0.141 0.000 1.374 80 I CB -0.510 37.557 38.000 0.111 0.000 1.057 80 I HN 0.365 nan 8.210 nan 0.000 0.413 81 H N 0.647 119.723 119.070 0.012 0.000 2.389 81 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 81 H C 2.456 177.794 175.328 0.016 0.000 1.081 81 H CA 1.607 57.665 56.048 0.017 0.000 1.345 81 H CB 0.338 30.101 29.762 0.002 0.000 1.393 81 H HN 0.372 nan 8.280 nan 0.000 0.520 82 S N 0.264 115.931 115.700 -0.055 0.000 2.406 82 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 82 S C 2.343 176.922 174.600 -0.036 0.000 1.020 82 S CA 0.564 58.699 58.200 -0.108 0.000 0.965 82 S CB -0.237 62.923 63.200 -0.065 0.000 0.798 82 S HN 0.498 nan 8.310 nan 0.000 0.488 83 A N 2.388 125.232 122.820 0.041 0.000 1.877 83 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 83 A C 2.308 179.914 177.584 0.037 0.000 1.186 83 A CA 1.413 53.491 52.037 0.069 0.000 0.620 83 A CB -0.955 18.130 19.000 0.141 0.000 0.822 83 A HN 0.514 nan 8.150 nan 0.000 0.443 84 L N -0.656 120.597 121.223 0.049 0.000 2.012 84 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 84 L C 2.666 179.535 176.870 -0.003 0.000 1.073 84 L CA 1.930 56.799 54.840 0.048 0.000 0.748 84 L CB -0.459 41.669 42.059 0.114 0.000 0.891 84 L HN 0.368 nan 8.230 nan 0.000 0.431 85 K N 0.096 120.448 120.400 -0.081 0.000 2.057 85 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 85 K C 1.784 178.349 176.600 -0.058 0.000 1.049 85 K CA 1.416 57.636 56.287 -0.112 0.000 0.931 85 K CB -0.130 32.228 32.500 -0.237 0.000 0.714 85 K HN 0.330 nan 8.250 nan 0.000 0.440 86 E N -0.334 119.839 120.200 -0.044 0.000 2.515 86 E HA -0.066 4.283 4.350 -0.000 0.000 0.201 86 E C 0.659 177.255 176.600 -0.008 0.000 1.071 86 E CA 0.351 56.739 56.400 -0.021 0.000 0.880 86 E CB -0.009 29.686 29.700 -0.009 0.000 0.828 86 E HN 0.527 nan 8.360 nan 0.000 0.540 87 G N 0.919 109.716 108.800 -0.005 0.000 2.143 87 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.248 87 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.248 87 G C 0.281 175.187 174.900 0.010 0.000 0.991 87 G CA 0.372 45.474 45.100 0.004 0.000 0.689 87 G HN 0.268 nan 8.290 nan 0.000 0.522 88 S N -0.402 115.306 115.700 0.013 0.000 2.632 88 S HA 0.500 4.969 4.470 -0.000 0.000 0.267 88 S C 0.516 175.125 174.600 0.015 0.000 1.276 88 S CA -0.346 57.862 58.200 0.013 0.000 0.998 88 S CB 1.557 64.766 63.200 0.016 0.000 0.953 88 S HN 0.467 nan 8.310 nan 0.000 0.547 89 K N 1.617 122.021 120.400 0.006 0.000 2.227 89 K HA 0.414 4.734 4.320 -0.000 0.000 0.280 89 K C -1.564 175.032 176.600 -0.007 0.000 1.041 89 K CA -0.315 55.976 56.287 0.006 0.000 0.905 89 K CB 0.548 33.050 32.500 0.003 0.000 1.068 89 K HN 0.345 nan 8.250 nan 0.000 0.470 90 V N 4.941 124.860 119.914 0.008 0.000 2.350 90 V HA 0.288 4.408 4.120 -0.000 0.000 0.285 90 V C -0.707 175.383 176.094 -0.007 0.000 1.014 90 V CA -0.726 61.562 62.300 -0.020 0.000 0.831 90 V CB 1.338 33.181 31.823 0.033 0.000 1.000 90 V HN 0.819 nan 8.190 nan 0.000 0.433 91 E N 3.759 123.911 120.200 -0.079 0.000 2.256 91 E HA 0.634 4.984 4.350 -0.000 0.000 0.267 91 E C -1.602 174.941 176.600 -0.096 0.000 0.892 91 E CA -0.630 55.770 56.400 0.001 0.000 0.775 91 E CB 2.759 32.496 29.700 0.062 0.000 1.207 91 E HN 0.503 nan 8.360 nan 0.000 0.420 92 F N 1.585 121.590 119.950 0.091 0.000 2.458 92 F HA 0.403 4.930 4.527 -0.000 0.000 0.336 92 F C -0.507 175.381 175.800 0.148 0.000 1.114 92 F CA -0.579 57.538 58.000 0.195 0.000 0.987 92 F CB 0.932 40.066 39.000 0.222 0.000 1.130 92 F HN 0.391 nan 8.300 nan 0.000 0.458 93 Y N 1.323 121.788 120.300 0.275 0.000 2.487 93 Y HA 0.757 5.306 4.550 -0.001 0.000 0.337 93 Y C -0.068 176.065 175.900 0.389 0.000 1.076 93 Y CA -1.195 57.075 58.100 0.284 0.000 1.115 93 Y CB 2.007 40.558 38.460 0.151 0.000 1.235 93 Y HN 0.605 nan 8.280 nan 0.000 0.468 94 A N 2.655 125.771 122.820 0.493 0.000 2.371 94 A HA 0.732 5.052 4.320 -0.000 0.000 0.311 94 A C -1.219 176.463 177.584 0.164 0.000 1.068 94 A CA -0.897 51.327 52.037 0.312 0.000 0.744 94 A CB 1.357 20.405 19.000 0.079 0.000 1.239 94 A HN 0.809 nan 8.150 nan 0.000 0.435 95 R N 2.355 122.814 120.500 -0.069 0.000 2.337 95 R HA 0.401 4.741 4.340 -0.000 0.000 0.319 95 R C -0.754 175.483 176.300 -0.106 0.000 0.954 95 R CA -0.495 55.395 56.100 -0.349 0.000 0.840 95 R CB 0.930 30.611 30.300 -1.032 0.000 1.164 95 R HN 0.755 nan 8.270 nan 0.000 0.472 96 Q N 3.407 123.191 119.800 -0.027 0.000 2.289 96 Q HA 0.126 4.466 4.340 -0.000 0.000 0.273 96 Q C -1.116 174.944 176.000 0.100 0.000 1.029 96 Q CA 0.266 56.097 55.803 0.047 0.000 0.896 96 Q CB 0.580 29.358 28.738 0.065 0.000 1.182 96 Q HN 0.689 nan 8.270 nan 0.000 0.385 97 C N 4.212 123.580 119.300 0.114 0.000 2.564 97 C HA 0.861 5.321 4.460 -0.000 0.000 0.381 97 C C -0.344 174.778 174.990 0.219 0.000 1.297 97 C CA -0.612 58.491 59.018 0.142 0.000 1.846 97 C CB 0.493 28.235 27.740 0.004 0.000 2.198 97 C HN 0.939 nan 8.230 nan 0.000 0.507 98 F N -0.729 119.239 119.950 0.030 0.000 2.894 98 F HA 0.623 5.149 4.527 -0.000 0.000 0.332 98 F C -0.747 175.067 175.800 0.023 0.000 1.192 98 F CA -0.977 57.039 58.000 0.026 0.000 0.980 98 F CB 0.797 39.810 39.000 0.020 0.000 1.448 98 F HN 0.342 nan 8.300 nan 0.000 0.514 99 N N 0.687 119.501 118.700 0.191 0.000 2.272 99 N HA 0.635 5.374 4.740 -0.000 0.000 0.305 99 N C -1.797 173.815 175.510 0.171 0.000 1.103 99 N CA -0.450 52.633 53.050 0.055 0.000 0.791 99 N CB 2.741 41.262 38.487 0.056 0.000 1.356 99 N HN 0.505 nan 8.380 nan 0.000 0.486 100 L N 1.018 122.277 121.223 0.061 0.000 2.362 100 L HA 0.517 4.857 4.340 -0.000 0.000 0.275 100 L C 0.026 176.926 176.870 0.049 0.000 0.998 100 L CA -0.340 54.560 54.840 0.100 0.000 0.820 100 L CB 1.924 44.037 42.059 0.090 0.000 1.270 100 L HN 0.397 nan 8.230 nan 0.000 0.415 104 N N 0.816 119.518 118.700 0.004 0.000 3.513 104 N HA 0.364 5.104 4.740 -0.000 0.000 0.351 104 N C 1.002 176.513 175.510 0.002 0.000 1.624 104 N CA -0.796 52.256 53.050 0.003 0.000 0.712 104 N CB 0.253 38.741 38.487 0.003 0.000 2.106 104 N HN 0.495 nan 8.380 nan 0.000 0.649 105 E N -0.027 120.174 120.200 0.002 0.000 2.338 105 E HA -0.075 4.275 4.350 -0.000 0.000 0.197 105 E C 1.089 177.689 176.600 0.001 0.000 1.007 105 E CA 0.842 57.242 56.400 0.001 0.000 0.849 105 E CB -0.359 29.342 29.700 0.001 0.000 0.774 105 E HN 0.599 nan 8.360 nan 0.000 0.506 106 L N 0.227 121.451 121.223 0.001 0.000 2.492 106 L HA 0.149 4.489 4.340 -0.000 0.000 0.223 106 L C 1.367 178.238 176.870 0.001 0.000 1.132 106 L CA 0.550 55.391 54.840 0.001 0.000 0.850 106 L CB -0.246 41.814 42.059 0.001 0.000 0.966 106 L HN 0.399 nan 8.230 nan 0.000 0.454 107 G N -0.628 108.173 108.800 0.001 0.000 2.337 107 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.197 107 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.197 107 G C -0.502 174.399 174.900 0.002 0.000 1.238 107 G CA -0.365 44.736 45.100 0.002 0.000 1.119 107 G HN -0.039 nan 8.290 nan 0.000 0.514 111 I N 2.213 122.768 120.570 -0.024 0.000 2.534 111 I HA 0.784 4.954 4.170 -0.000 0.000 0.288 111 I C -0.574 175.495 176.117 -0.080 0.000 1.077 111 I CA -0.620 60.652 61.300 -0.047 0.000 1.051 111 I CB 1.439 39.406 38.000 -0.054 0.000 1.234 111 I HN 0.890 nan 8.210 nan 0.000 0.425 112 A N 4.302 127.074 122.820 -0.079 0.000 2.354 112 A HA 0.452 4.772 4.320 -0.000 0.000 0.281 112 A C 1.194 178.681 177.584 -0.162 0.000 1.174 112 A CA 0.286 52.258 52.037 -0.109 0.000 0.828 112 A CB -0.078 18.889 19.000 -0.055 0.000 1.099 112 A HN 0.933 nan 8.150 nan 0.000 0.516 113 T N 0.955 115.328 114.554 -0.302 0.000 2.962 113 T HA -0.170 4.179 4.350 -0.000 0.000 0.270 113 T C 1.579 176.181 174.700 -0.163 0.000 1.088 113 T CA 1.499 63.402 62.100 -0.329 0.000 1.127 113 T CB -0.943 67.522 68.868 -0.671 0.000 0.883 113 T HN 0.776 nan 8.240 nan 0.000 0.493 114 I N 0.158 120.667 120.570 -0.103 0.000 2.335 114 I HA -0.123 4.047 4.170 -0.000 0.000 0.251 114 I C 1.759 177.867 176.117 -0.015 0.000 1.129 114 I CA 1.778 63.066 61.300 -0.020 0.000 1.402 114 I CB -0.659 37.348 38.000 0.012 0.000 1.069 114 I HN -0.032 nan 8.210 nan 0.000 0.424 115 D N 1.440 121.817 120.400 -0.038 0.000 2.219 115 D HA -0.038 4.602 4.640 -0.000 0.000 0.205 115 D C 2.313 178.591 176.300 -0.037 0.000 0.970 115 D CA 1.220 55.202 54.000 -0.029 0.000 0.851 115 D CB -0.035 40.745 40.800 -0.033 0.000 0.943 115 D HN 0.467 nan 8.370 nan 0.000 0.488 116 L N 0.201 121.389 121.223 -0.058 0.000 2.249 116 L HA 0.041 4.381 4.340 -0.000 0.000 0.207 116 L C 2.171 179.002 176.870 -0.065 0.000 1.090 116 L CA 0.640 55.441 54.840 -0.065 0.000 0.802 116 L CB 0.002 42.009 42.059 -0.086 0.000 0.947 116 L HN -0.080 nan 8.230 nan 0.000 0.453 117 E N 0.320 120.497 120.200 -0.038 0.000 2.140 117 E HA -0.054 4.295 4.350 -0.000 0.000 0.191 117 E C 2.309 178.952 176.600 0.071 0.000 0.973 117 E CA 0.823 57.209 56.400 -0.024 0.000 0.829 117 E CB 0.032 29.788 29.700 0.094 0.000 0.781 117 E HN 0.397 nan 8.360 nan 0.000 0.466 118 A N 2.376 125.259 122.820 0.106 0.000 1.873 118 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 118 A C -0.313 177.297 177.584 0.043 0.000 1.193 118 A CA 1.549 53.649 52.037 0.104 0.000 0.629 118 A CB -1.622 17.391 19.000 0.022 0.000 0.826 118 A HN 0.133 nan 8.150 nan 0.000 0.447 119 P HA -0.128 nan 4.420 nan 0.000 0.216 119 P C 1.392 178.650 177.300 -0.069 0.000 1.150 119 P CA 0.931 64.010 63.100 -0.034 0.000 0.837 119 P CB -0.132 31.543 31.700 -0.041 0.000 0.786 120 L N -3.245 117.905 121.223 -0.122 0.000 2.179 120 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 120 L C 2.258 178.945 176.870 -0.304 0.000 1.096 120 L CA 1.019 55.721 54.840 -0.230 0.000 0.779 120 L CB -0.734 41.139 42.059 -0.310 0.000 0.922 120 L HN -0.104 nan 8.230 nan 0.000 0.443 121 F N 0.236 120.079 119.950 -0.177 0.000 2.146 121 F HA -0.159 4.368 4.527 -0.001 0.000 0.298 121 F C 2.334 178.022 175.800 -0.188 0.000 1.096 121 F CA 1.244 59.116 58.000 -0.214 0.000 1.275 121 F CB -0.397 38.558 39.000 -0.076 0.000 1.008 121 F HN -0.082 nan 8.300 nan 0.000 0.480 122 I N -0.025 120.573 120.570 0.047 0.000 2.179 122 I HA -0.315 3.854 4.170 -0.000 0.000 0.242 122 I C 2.519 178.611 176.117 -0.041 0.000 1.088 122 I CA 1.458 62.755 61.300 -0.004 0.000 1.357 122 I CB -0.502 37.485 38.000 -0.021 0.000 1.051 122 I HN 0.061 nan 8.210 nan 0.000 0.409 123 K N 1.022 121.374 120.400 -0.081 0.000 2.147 123 K HA -0.214 4.106 4.320 -0.000 0.000 0.205 123 K C 2.190 178.698 176.600 -0.154 0.000 1.049 123 K CA 1.259 57.489 56.287 -0.095 0.000 0.936 123 K CB 0.003 32.444 32.500 -0.098 0.000 0.722 123 K HN 0.135 nan 8.250 nan 0.000 0.446 124 L N 0.173 121.225 121.223 -0.285 0.000 2.044 124 L HA 0.004 4.344 4.340 -0.000 0.000 0.205 124 L C 1.492 178.045 176.870 -0.528 0.000 1.075 124 L CA 1.720 56.257 54.840 -0.506 0.000 0.747 124 L CB -0.282 41.254 42.059 -0.873 0.000 0.903 124 L HN 0.119 nan 8.230 nan 0.000 0.435 125 F N -0.707 119.130 119.950 -0.189 0.000 2.717 125 F HA 0.262 4.789 4.527 -0.001 0.000 0.295 125 F C 0.847 176.583 175.800 -0.107 0.000 1.117 125 F CA -0.561 57.221 58.000 -0.363 0.000 1.361 125 F CB -0.505 38.199 39.000 -0.492 0.000 1.112 125 F HN 0.045 nan 8.300 nan 0.000 0.594 126 N N 0.783 119.537 118.700 0.090 0.000 2.688 126 N HA -0.153 4.587 4.740 -0.000 0.000 0.258 126 N C -2.604 172.972 175.510 0.110 0.000 1.016 126 N CA 0.289 53.395 53.050 0.094 0.000 0.747 126 N CB -1.460 37.089 38.487 0.104 0.000 0.895 126 N HN 0.160 nan 8.380 nan 0.000 0.543 127 P HA 0.066 nan 4.420 nan 0.000 0.266 127 P C -1.494 175.861 177.300 0.091 0.000 1.195 127 P CA -0.903 62.213 63.100 0.026 0.000 0.768 127 P CB 0.326 31.988 31.700 -0.064 0.000 0.838 128 P HA -0.125 nan 4.420 nan 0.000 0.216 128 P C 0.640 178.183 177.300 0.404 0.000 1.150 128 P CA 1.470 64.692 63.100 0.203 0.000 0.837 128 P CB -0.178 31.629 31.700 0.179 0.000 0.786 129 W N -0.654 120.718 121.300 0.120 0.000 3.047 129 W HA 0.137 4.797 4.660 -0.001 0.000 0.250 129 W C -0.036 176.643 176.519 0.267 0.000 1.314 129 W CA -0.261 57.175 57.345 0.152 0.000 1.540 129 W CB -1.963 27.566 29.460 0.114 0.000 1.127 129 W HN -0.028 nan 8.180 nan 0.000 0.679 130 N N 1.307 120.276 118.700 0.448 0.000 2.415 130 N HA 0.082 4.822 4.740 -0.000 0.000 0.246 130 N C -0.279 175.351 175.510 0.201 0.000 1.078 130 N CA -0.074 53.163 53.050 0.311 0.000 0.942 130 N CB 0.581 39.140 38.487 0.120 0.000 1.140 130 N HN -0.351 nan 8.380 nan 0.000 0.501 131 I N 2.546 123.228 120.570 0.186 0.000 2.421 131 I HA 0.024 4.194 4.170 -0.000 0.000 0.291 131 I C 0.899 177.071 176.117 0.091 0.000 1.089 131 I CA 0.158 61.530 61.300 0.120 0.000 1.354 131 I CB -0.331 37.729 38.000 0.100 0.000 1.413 131 I HN 0.466 nan 8.210 nan 0.000 0.513 132 Q N 0.000 119.843 119.800 0.072 0.000 2.315 132 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 132 Q CA 0.000 55.833 55.803 0.051 0.000 1.022 132 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 132 Q HN 0.000 nan 8.270 nan 0.000 0.481