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 3dmo_1_D DATA FIRST_RESID -2 DATA SEQUENCE HHHMTHHALI EAAKAAREKA YAPYSNFKVG AALVTNDGKV FHGCNVENAS DATA SEQUENCE YGLCNCAERT ALFSALAAGY RPGEFAAIAV VGETHGPIAP CGACRQVMIE DATA SEQUENCE LGKPTLEVVL TNMQGDVRVT SAGDLLPDAF YLA 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 0.000 175.259 175.328 -0.115 0.000 0.993 -2 H CA 0.000 55.995 56.048 -0.089 0.000 1.023 -2 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 -1 H N 1.167 120.138 119.070 -0.165 0.000 2.437 -1 H HA -0.125 4.432 4.556 0.001 0.000 0.296 -1 H C 0.779 175.888 175.328 -0.365 0.000 1.121 -1 H CA 1.953 57.806 56.048 -0.325 0.000 1.255 -1 H CB 0.191 29.685 29.762 -0.446 0.000 1.366 -1 H HN 0.669 nan 8.280 nan 0.000 0.512 0 H N -1.454 117.710 119.070 0.157 0.000 2.594 0 H HA 0.163 4.719 4.556 0.000 0.000 0.279 0 H C 0.086 175.483 175.328 0.115 0.000 1.042 0 H CA -0.104 56.012 56.048 0.115 0.000 1.177 0 H CB 0.446 30.264 29.762 0.094 0.000 1.524 0 H HN 0.166 nan 8.280 nan 0.000 0.537 1 M N 2.349 122.087 119.600 0.230 0.000 2.046 1 M HA 0.192 4.672 4.480 0.001 0.000 0.309 1 M C 0.002 176.462 176.300 0.268 0.000 0.935 1 M CA -0.598 54.835 55.300 0.221 0.000 0.915 1 M CB 0.804 33.519 32.600 0.191 0.000 1.474 1 M HN 0.043 nan 8.290 nan 0.000 0.415 2 T N 0.426 115.086 114.554 0.177 0.000 2.828 2 T HA 0.281 4.632 4.350 0.001 0.000 0.290 2 T C 1.020 175.843 174.700 0.206 0.000 1.019 2 T CA -0.163 62.023 62.100 0.144 0.000 1.031 2 T CB 0.522 69.464 68.868 0.123 0.000 1.001 2 T HN 0.655 nan 8.240 nan 0.000 0.531 3 H N -0.289 118.860 119.070 0.132 0.000 2.387 3 H HA -0.086 4.471 4.556 0.001 0.000 0.299 3 H C 2.103 177.472 175.328 0.068 0.000 1.090 3 H CA 2.114 58.210 56.048 0.079 0.000 1.332 3 H CB -0.669 29.140 29.762 0.079 0.000 1.386 3 H HN 0.847 nan 8.280 nan 0.000 0.516 4 H N 0.479 119.636 119.070 0.146 0.000 2.353 4 H HA -0.072 4.485 4.556 0.001 0.000 0.300 4 H C 2.058 177.419 175.328 0.056 0.000 1.090 4 H CA 1.417 57.511 56.048 0.077 0.000 1.327 4 H CB 0.154 29.949 29.762 0.055 0.000 1.383 4 H HN 0.346 nan 8.280 nan 0.000 0.508 5 A N 1.009 123.861 122.820 0.053 0.000 1.930 5 A HA -0.114 4.207 4.320 0.001 0.000 0.217 5 A C 2.495 180.056 177.584 -0.038 0.000 1.175 5 A CA 1.216 53.250 52.037 -0.005 0.000 0.627 5 A CB -0.717 18.334 19.000 0.085 0.000 0.815 5 A HN 0.409 nan 8.150 nan 0.000 0.443 6 L N -0.230 120.993 121.223 0.000 0.000 2.093 6 L HA -0.024 4.316 4.340 0.001 0.000 0.208 6 L C 2.198 179.025 176.870 -0.072 0.000 1.085 6 L CA 1.444 56.270 54.840 -0.024 0.000 0.755 6 L CB -0.364 41.682 42.059 -0.021 0.000 0.904 6 L HN 0.422 nan 8.230 nan 0.000 0.435 7 I N -0.807 119.708 120.570 -0.091 0.000 2.226 7 I HA -0.236 3.934 4.170 0.001 0.000 0.245 7 I C 2.359 178.378 176.117 -0.163 0.000 1.100 7 I CA 0.893 62.118 61.300 -0.125 0.000 1.374 7 I CB -0.326 37.609 38.000 -0.109 0.000 1.057 7 I HN 0.254 nan 8.210 nan 0.000 0.413 8 E N 0.825 120.891 120.200 -0.223 0.000 2.085 8 E HA -0.214 4.136 4.350 0.001 0.000 0.194 8 E C 2.312 178.832 176.600 -0.132 0.000 0.994 8 E CA 1.505 57.784 56.400 -0.202 0.000 0.801 8 E CB -0.292 29.259 29.700 -0.248 0.000 0.743 8 E HN 0.512 nan 8.360 nan 0.000 0.453 9 A N 1.220 123.982 122.820 -0.098 0.000 1.930 9 A HA -0.042 4.278 4.320 0.001 0.000 0.217 9 A C 2.403 179.830 177.584 -0.262 0.000 1.175 9 A CA 1.869 53.864 52.037 -0.070 0.000 0.627 9 A CB -0.487 18.554 19.000 0.068 0.000 0.815 9 A HN 0.261 nan 8.150 nan 0.000 0.443 10 A N -0.014 122.687 122.820 -0.198 0.000 1.933 10 A HA -0.157 4.163 4.320 0.001 0.000 0.218 10 A C 2.093 179.541 177.584 -0.226 0.000 1.175 10 A CA 1.776 53.681 52.037 -0.219 0.000 0.628 10 A CB -0.395 18.515 19.000 -0.151 0.000 0.814 10 A HN 0.552 nan 8.150 nan 0.000 0.444 11 K N -0.310 119.979 120.400 -0.186 0.000 2.097 11 K HA 0.005 4.326 4.320 0.001 0.000 0.205 11 K C 2.275 178.776 176.600 -0.166 0.000 1.050 11 K CA 0.978 57.170 56.287 -0.158 0.000 0.938 11 K CB -0.285 32.140 32.500 -0.124 0.000 0.718 11 K HN 0.433 nan 8.250 nan 0.000 0.442 12 A N 1.664 124.369 122.820 -0.192 0.000 1.902 12 A HA -0.098 4.223 4.320 0.001 0.000 0.217 12 A C 2.389 179.826 177.584 -0.245 0.000 1.181 12 A CA 1.748 53.686 52.037 -0.165 0.000 0.623 12 A CB -0.627 18.323 19.000 -0.084 0.000 0.818 12 A HN 0.316 nan 8.150 nan 0.000 0.443 13 A N -0.138 122.378 122.820 -0.505 0.000 1.902 13 A HA -0.187 4.134 4.320 0.001 0.000 0.217 13 A C 2.239 179.715 177.584 -0.180 0.000 1.181 13 A CA 1.790 53.571 52.037 -0.428 0.000 0.623 13 A CB -0.542 18.148 19.000 -0.517 0.000 0.818 13 A HN 0.564 nan 8.150 nan 0.000 0.443 14 R N -0.317 120.077 120.500 -0.177 0.000 2.105 14 R HA -0.173 4.167 4.340 0.001 0.000 0.239 14 R C 1.659 177.900 176.300 -0.098 0.000 1.135 14 R CA 1.662 57.682 56.100 -0.133 0.000 0.967 14 R CB -0.229 29.979 30.300 -0.153 0.000 0.861 14 R HN 0.460 nan 8.270 nan 0.000 0.442 15 E N 0.645 120.793 120.200 -0.088 0.000 2.265 15 E HA -0.174 4.176 4.350 0.001 0.000 0.196 15 E C 1.224 177.810 176.600 -0.024 0.000 0.996 15 E CA 1.170 57.538 56.400 -0.055 0.000 0.832 15 E CB 0.058 29.732 29.700 -0.045 0.000 0.756 15 E HN 0.442 nan 8.360 nan 0.000 0.491 16 K N 0.344 120.737 120.400 -0.013 0.000 2.404 16 K HA 0.215 4.536 4.320 0.001 0.000 0.194 16 K C 0.617 177.243 176.600 0.043 0.000 1.023 16 K CA -0.073 56.228 56.287 0.023 0.000 1.094 16 K CB 0.603 33.128 32.500 0.042 0.000 0.841 16 K HN -0.049 nan 8.250 nan 0.000 0.523 17 A N 1.207 124.038 122.820 0.019 0.000 2.520 17 A HA -0.077 4.243 4.320 0.001 0.000 0.235 17 A C -0.721 176.928 177.584 0.109 0.000 1.065 17 A CA 0.353 52.416 52.037 0.042 0.000 0.764 17 A CB -0.128 18.862 19.000 -0.015 0.000 1.002 17 A HN 0.363 nan 8.150 nan 0.000 0.502 18 Y N 1.750 122.051 120.300 0.002 0.000 2.721 18 Y HA 0.498 5.048 4.550 0.001 0.000 0.328 18 Y C 0.278 176.190 175.900 0.020 0.000 1.003 18 Y CA -0.462 57.643 58.100 0.008 0.000 1.275 18 Y CB 0.536 39.014 38.460 0.029 0.000 1.097 18 Y HN 0.719 nan 8.280 nan 0.000 0.514 19 A N 8.018 130.660 122.820 -0.297 0.000 3.308 19 A HA 0.389 4.709 4.320 0.001 0.000 0.275 19 A C -2.321 175.061 177.584 -0.336 0.000 0.950 19 A CA -0.971 50.912 52.037 -0.256 0.000 0.987 19 A CB 0.115 19.063 19.000 -0.087 0.000 1.146 19 A HN 0.544 nan 8.150 nan 0.000 0.488 20 P HA -0.077 nan 4.420 nan 0.000 0.233 20 P C 0.494 177.454 177.300 -0.568 0.000 1.167 20 P CA 1.061 63.805 63.100 -0.593 0.000 0.770 20 P CB -0.006 31.222 31.700 -0.787 0.000 0.837 21 Y N 0.909 121.102 120.300 -0.178 0.000 2.301 21 Y HA -0.039 4.512 4.550 0.000 0.000 0.295 21 Y C 2.949 178.781 175.900 -0.113 0.000 1.126 21 Y CA 1.441 59.476 58.100 -0.108 0.000 1.154 21 Y CB -0.840 37.532 38.460 -0.147 0.000 1.075 21 Y HN 0.010 nan 8.280 nan 0.000 0.534 22 S N -0.930 114.762 115.700 -0.013 0.000 2.458 22 S HA -0.055 4.415 4.470 0.001 0.000 0.223 22 S C 0.786 175.408 174.600 0.037 0.000 1.019 22 S CA 0.430 58.624 58.200 -0.010 0.000 0.937 22 S CB -0.380 62.809 63.200 -0.018 0.000 0.788 22 S HN 0.482 nan 8.310 nan 0.000 0.511 23 N N 0.324 119.022 118.700 -0.003 0.000 2.714 23 N HA -0.188 4.553 4.740 0.001 0.000 0.250 23 N C -0.886 174.668 175.510 0.073 0.000 1.117 23 N CA 0.931 53.980 53.050 -0.002 0.000 0.719 23 N CB -1.751 36.732 38.487 -0.006 0.000 1.081 23 N HN 0.624 nan 8.380 nan 0.000 0.557 24 F N 1.779 121.684 119.950 -0.074 0.000 2.359 24 F HA 0.332 4.859 4.527 -0.000 0.000 0.369 24 F C 0.311 176.075 175.800 -0.060 0.000 1.084 24 F CA -0.737 57.227 58.000 -0.060 0.000 1.096 24 F CB 0.572 39.539 39.000 -0.056 0.000 1.335 24 F HN -0.238 nan 8.300 nan 0.000 0.457 25 K N 4.624 124.814 120.400 -0.350 0.000 2.249 25 K HA 0.608 4.928 4.320 0.001 0.000 0.280 25 K C -1.028 175.339 176.600 -0.388 0.000 1.033 25 K CA -0.588 55.537 56.287 -0.270 0.000 0.946 25 K CB 1.834 34.215 32.500 -0.198 0.000 1.005 25 K HN 0.338 nan 8.250 nan 0.000 0.469 26 V N 1.387 121.177 119.914 -0.208 0.000 2.735 26 V HA 0.593 4.714 4.120 0.001 0.000 0.310 26 V C 0.142 176.161 176.094 -0.124 0.000 1.061 26 V CA -0.953 61.243 62.300 -0.173 0.000 0.913 26 V CB 2.072 33.858 31.823 -0.061 0.000 1.005 26 V HN 0.945 nan 8.190 nan 0.000 0.428 27 G N 1.665 110.385 108.800 -0.134 0.000 2.481 27 G HA2 0.856 4.816 3.960 0.001 0.000 0.315 27 G HA3 0.856 4.816 3.960 0.001 0.000 0.315 27 G C -1.047 173.777 174.900 -0.127 0.000 1.231 27 G CA -0.309 44.710 45.100 -0.135 0.000 0.968 27 G HN 1.182 nan 8.290 nan 0.000 0.482 28 A N -0.305 122.440 122.820 -0.125 0.000 2.475 28 A HA 0.963 5.283 4.320 0.001 0.000 0.301 28 A C -0.483 177.042 177.584 -0.099 0.000 1.059 28 A CA -0.204 51.766 52.037 -0.112 0.000 0.710 28 A CB 1.878 20.815 19.000 -0.105 0.000 1.288 28 A HN 2.148 nan 8.150 nan 0.000 0.408 29 A N 0.914 123.687 122.820 -0.078 0.000 2.359 29 A HA 0.690 5.010 4.320 0.001 0.000 0.303 29 A C -1.460 176.115 177.584 -0.014 0.000 1.066 29 A CA -0.373 51.661 52.037 -0.006 0.000 0.730 29 A CB 1.130 20.123 19.000 -0.011 0.000 1.211 29 A HN 1.724 nan 8.150 nan 0.000 0.439 30 L N 3.247 124.491 121.223 0.034 0.000 2.333 30 L HA 0.769 5.110 4.340 0.001 0.000 0.280 30 L C -0.984 175.938 176.870 0.086 0.000 1.004 30 L CA -0.571 54.270 54.840 0.001 0.000 0.820 30 L CB 1.777 43.785 42.059 -0.086 0.000 1.247 30 L HN 0.604 nan 8.230 nan 0.000 0.416 31 V N 5.218 125.167 119.914 0.059 0.000 2.417 31 V HA 0.665 4.786 4.120 0.001 0.000 0.291 31 V C 0.258 176.432 176.094 0.135 0.000 1.024 31 V CA 0.183 62.528 62.300 0.075 0.000 0.861 31 V CB 1.972 33.801 31.823 0.010 0.000 0.985 31 V HN 1.034 nan 8.190 nan 0.000 0.436 32 T N 3.137 117.757 114.554 0.109 0.000 2.824 32 T HA 0.238 4.588 4.350 0.001 0.000 0.277 32 T C 1.337 176.079 174.700 0.070 0.000 0.975 32 T CA 0.094 62.224 62.100 0.049 0.000 0.966 32 T CB 0.679 69.374 68.868 -0.288 0.000 1.054 32 T HN 0.803 nan 8.240 nan 0.000 0.533 33 N N 1.351 120.084 118.700 0.055 0.000 2.137 33 N HA -0.190 4.550 4.740 0.001 0.000 0.190 33 N C 0.846 176.427 175.510 0.119 0.000 1.017 33 N CA 1.890 54.990 53.050 0.083 0.000 0.859 33 N CB -0.862 37.658 38.487 0.055 0.000 1.002 33 N HN 0.857 nan 8.380 nan 0.000 0.428 34 D N -2.455 118.043 120.400 0.163 0.000 2.342 34 D HA 0.232 4.873 4.640 0.001 0.000 0.221 34 D C 1.101 177.484 176.300 0.138 0.000 1.101 34 D CA 0.140 54.236 54.000 0.160 0.000 0.837 34 D CB -0.408 40.505 40.800 0.189 0.000 0.938 34 D HN 0.435 nan 8.370 nan 0.000 0.508 35 G N 0.522 109.394 108.800 0.120 0.000 2.157 35 G HA2 -0.323 3.638 3.960 0.001 0.000 0.248 35 G HA3 -0.323 3.638 3.960 0.001 0.000 0.248 35 G C 0.195 175.128 174.900 0.054 0.000 0.979 35 G CA 0.131 45.293 45.100 0.103 0.000 0.650 35 G HN 0.569 nan 8.290 nan 0.000 0.529 36 K N 0.450 120.871 120.400 0.034 0.000 2.298 36 K HA 0.532 4.852 4.320 0.001 0.000 0.280 36 K C 0.184 176.723 176.600 -0.103 0.000 1.032 36 K CA -0.386 55.864 56.287 -0.063 0.000 0.958 36 K CB 0.841 33.318 32.500 -0.040 0.000 0.978 36 K HN 0.025 nan 8.250 nan 0.000 0.472 37 V N 5.481 125.263 119.914 -0.221 0.000 2.435 37 V HA 0.389 4.510 4.120 0.001 0.000 0.290 37 V C -0.814 175.063 176.094 -0.362 0.000 1.030 37 V CA -0.649 61.562 62.300 -0.148 0.000 0.881 37 V CB 0.872 32.652 31.823 -0.072 0.000 0.983 37 V HN 0.581 nan 8.190 nan 0.000 0.445 38 F N 3.011 122.944 119.950 -0.028 0.000 2.467 38 F HA 0.551 5.078 4.527 0.001 0.000 0.336 38 F C 0.380 176.236 175.800 0.093 0.000 1.123 38 F CA -0.618 57.373 58.000 -0.015 0.000 0.964 38 F CB 1.281 40.260 39.000 -0.036 0.000 1.136 38 F HN 0.473 nan 8.300 nan 0.000 0.447 39 H N 1.175 120.298 119.070 0.087 0.000 2.562 39 H HA 0.636 5.192 4.556 0.000 0.000 0.352 39 H C 0.292 175.643 175.328 0.039 0.000 1.125 39 H CA -1.004 55.063 56.048 0.032 0.000 1.379 39 H CB 1.297 31.063 29.762 0.007 0.000 1.464 39 H HN 0.773 nan 8.280 nan 0.000 0.563 40 G N 0.072 108.924 108.800 0.087 0.000 2.620 40 G HA2 0.549 4.510 3.960 0.001 0.000 0.301 40 G HA3 0.549 4.510 3.960 0.001 0.000 0.301 40 G C -0.885 174.006 174.900 -0.016 0.000 1.347 40 G CA -0.490 44.624 45.100 0.024 0.000 0.971 40 G HN 0.940 nan 8.290 nan 0.000 0.488 41 C N 0.696 119.997 119.300 0.001 0.000 3.171 41 C HA 0.809 5.270 4.460 0.001 0.000 0.308 41 C C -0.179 174.819 174.990 0.014 0.000 1.334 41 C CA -1.529 57.484 59.018 -0.009 0.000 1.473 41 C CB 1.454 29.197 27.740 0.005 0.000 1.866 41 C HN 0.883 nan 8.230 nan 0.000 0.465 42 N N 0.544 119.253 118.700 0.014 0.000 2.508 42 N HA 0.419 5.160 4.740 0.001 0.000 0.264 42 N C -0.928 174.638 175.510 0.093 0.000 1.216 42 N CA -0.170 52.906 53.050 0.043 0.000 0.943 42 N CB 0.889 39.401 38.487 0.041 0.000 1.113 42 N HN 0.752 nan 8.380 nan 0.000 0.447 43 V N 1.008 120.997 119.914 0.126 0.000 2.419 43 V HA 0.248 4.368 4.120 0.001 0.000 0.287 43 V C 0.068 176.301 176.094 0.232 0.000 1.017 43 V CA -0.765 61.670 62.300 0.225 0.000 0.844 43 V CB 0.908 32.843 31.823 0.187 0.000 1.011 43 V HN 0.662 nan 8.190 nan 0.000 0.429 44 E N 3.315 123.685 120.200 0.283 0.000 2.280 44 E HA 0.463 4.814 4.350 0.001 0.000 0.261 44 E C -0.555 176.247 176.600 0.337 0.000 1.088 44 E CA -0.614 55.911 56.400 0.209 0.000 0.915 44 E CB 1.526 31.317 29.700 0.152 0.000 1.141 44 E HN 0.624 nan 8.360 nan 0.000 0.433 45 N N -0.798 117.988 118.700 0.145 0.000 2.329 45 N HA 0.215 4.956 4.740 0.001 0.000 0.282 45 N C -0.229 175.090 175.510 -0.318 0.000 1.198 45 N CA -0.099 53.008 53.050 0.094 0.000 0.790 45 N CB 1.887 40.424 38.487 0.084 0.000 1.579 45 N HN 0.443 nan 8.380 nan 0.000 0.475 46 A N 1.316 123.962 122.820 -0.290 0.000 1.972 46 A HA -0.054 4.266 4.320 0.001 0.000 0.219 46 A C 1.035 178.483 177.584 -0.228 0.000 1.169 46 A CA 1.196 52.956 52.037 -0.462 0.000 0.635 46 A CB -0.321 18.646 19.000 -0.056 0.000 0.810 46 A HN 0.468 nan 8.150 nan 0.000 0.446 47 S N -0.844 114.800 115.700 -0.094 0.000 2.411 47 S HA 0.361 4.832 4.470 0.001 0.000 0.304 47 S C 0.693 175.330 174.600 0.061 0.000 1.098 47 S CA -0.619 57.552 58.200 -0.047 0.000 1.068 47 S CB -0.426 62.758 63.200 -0.027 0.000 1.032 47 S HN 0.457 nan 8.310 nan 0.000 0.511 48 Y N 3.160 123.367 120.300 -0.155 0.000 2.193 48 Y HA -0.163 4.386 4.550 -0.000 0.000 0.285 48 Y C 2.536 178.399 175.900 -0.062 0.000 1.166 48 Y CA 0.411 58.437 58.100 -0.123 0.000 1.181 48 Y CB -0.233 38.167 38.460 -0.099 0.000 0.976 48 Y HN 0.804 nan 8.280 nan 0.000 0.520 49 G N -0.155 108.713 108.800 0.115 0.000 2.535 49 G HA2 -0.180 3.780 3.960 0.001 0.000 0.218 49 G HA3 -0.180 3.780 3.960 0.001 0.000 0.218 49 G C 1.206 176.136 174.900 0.050 0.000 1.122 49 G CA 0.540 45.677 45.100 0.063 0.000 0.769 49 G HN 0.358 nan 8.290 nan 0.000 0.549 50 L N 0.386 121.641 121.223 0.053 0.000 2.667 50 L HA 0.258 4.598 4.340 0.001 0.000 0.232 50 L C 0.728 177.637 176.870 0.065 0.000 1.138 50 L CA -0.809 54.063 54.840 0.053 0.000 0.921 50 L CB 0.273 42.360 42.059 0.047 0.000 1.180 50 L HN 0.027 nan 8.230 nan 0.000 0.487 51 C N 0.961 120.294 119.300 0.054 0.000 2.657 51 C HA 0.069 4.529 4.460 0.001 0.000 0.420 51 C C 0.820 175.850 174.990 0.067 0.000 1.323 51 C CA -0.195 58.855 59.018 0.052 0.000 1.894 51 C CB -0.518 27.219 27.740 -0.004 0.000 2.681 51 C HN 0.377 nan 8.230 nan 0.000 0.613 52 N N 0.519 119.269 118.700 0.084 0.000 2.284 52 N HA 0.487 5.228 4.740 0.001 0.000 0.300 52 N C -0.846 174.694 175.510 0.051 0.000 1.047 52 N CA -0.366 52.736 53.050 0.088 0.000 0.821 52 N CB 0.857 39.424 38.487 0.134 0.000 1.337 52 N HN 0.736 nan 8.380 nan 0.000 0.482 53 C N 1.762 121.071 119.300 0.016 0.000 2.534 53 C HA 0.509 4.969 4.460 0.001 0.000 0.385 53 C C 2.172 177.132 174.990 -0.051 0.000 1.264 53 C CA -0.328 58.681 59.018 -0.014 0.000 2.342 53 C CB 0.298 28.018 27.740 -0.032 0.000 2.564 53 C HN 0.912 nan 8.230 nan 0.000 0.603 54 A N 1.501 124.294 122.820 -0.045 0.000 1.917 54 A HA -0.184 4.136 4.320 0.001 0.000 0.219 54 A C 1.885 179.396 177.584 -0.121 0.000 1.182 54 A CA 2.103 54.100 52.037 -0.067 0.000 0.633 54 A CB -0.542 18.421 19.000 -0.062 0.000 0.819 54 A HN 0.945 nan 8.150 nan 0.000 0.448 55 E N -0.320 119.797 120.200 -0.139 0.000 2.058 55 E HA -0.169 4.181 4.350 0.001 0.000 0.194 55 E C 2.249 178.660 176.600 -0.316 0.000 0.997 55 E CA 1.533 57.818 56.400 -0.192 0.000 0.801 55 E CB -0.228 29.376 29.700 -0.161 0.000 0.746 55 E HN 0.597 nan 8.360 nan 0.000 0.450 56 R N -0.047 120.226 120.500 -0.378 0.000 2.092 56 R HA -0.031 4.310 4.340 0.001 0.000 0.231 56 R C 2.366 178.131 176.300 -0.892 0.000 1.119 56 R CA 1.560 57.188 56.100 -0.786 0.000 0.970 56 R CB -0.416 29.479 30.300 -0.674 0.000 0.864 56 R HN 0.153 nan 8.270 nan 0.000 0.440 57 T N 1.071 115.410 114.554 -0.358 0.000 2.684 57 T HA -0.199 4.151 4.350 0.001 0.000 0.267 57 T C 1.953 176.581 174.700 -0.121 0.000 1.036 57 T CA 1.616 63.642 62.100 -0.124 0.000 1.148 57 T CB -0.293 68.567 68.868 -0.014 0.000 0.863 57 T HN 0.393 nan 8.240 nan 0.000 0.436 58 A N 1.031 123.758 122.820 -0.155 0.000 1.883 58 A HA -0.025 4.296 4.320 0.001 0.000 0.217 58 A C 2.333 179.770 177.584 -0.245 0.000 1.186 58 A CA 1.377 53.346 52.037 -0.115 0.000 0.624 58 A CB -0.908 18.028 19.000 -0.107 0.000 0.822 58 A HN 0.472 nan 8.150 nan 0.000 0.444 59 L N -1.693 119.291 121.223 -0.399 0.000 2.056 59 L HA -0.140 4.200 4.340 0.001 0.000 0.207 59 L C 2.543 179.300 176.870 -0.188 0.000 1.078 59 L CA 1.315 55.874 54.840 -0.469 0.000 0.749 59 L CB -0.537 41.211 42.059 -0.518 0.000 0.901 59 L HN 0.485 nan 8.230 nan 0.000 0.433 60 F N -1.375 118.503 119.950 -0.120 0.000 2.171 60 F HA -0.248 4.281 4.527 0.003 0.000 0.300 60 F C 2.920 178.679 175.800 -0.068 0.000 1.090 60 F CA 0.829 58.791 58.000 -0.063 0.000 1.293 60 F CB -0.350 38.634 39.000 -0.027 0.000 1.013 60 F HN 0.058 nan 8.300 nan 0.000 0.486 61 S N 0.258 116.007 115.700 0.082 0.000 2.356 61 S HA -0.180 4.290 4.470 0.001 0.000 0.223 61 S C 2.221 176.698 174.600 -0.206 0.000 1.032 61 S CA 1.148 59.369 58.200 0.035 0.000 1.005 61 S CB -0.419 62.855 63.200 0.123 0.000 0.867 61 S HN 0.319 nan 8.310 nan 0.000 0.449 62 A N 1.788 124.260 122.820 -0.580 0.000 1.902 62 A HA 0.045 4.365 4.320 0.001 0.000 0.217 62 A C 2.167 179.679 177.584 -0.120 0.000 1.181 62 A CA 1.174 52.632 52.037 -0.966 0.000 0.623 62 A CB -0.758 17.747 19.000 -0.826 0.000 0.818 62 A HN 0.516 nan 8.150 nan 0.000 0.443 63 L N -0.565 120.688 121.223 0.049 0.000 2.042 63 L HA -0.219 4.121 4.340 0.001 0.000 0.210 63 L C 3.019 179.946 176.870 0.095 0.000 1.076 63 L CA 2.067 56.996 54.840 0.148 0.000 0.749 63 L CB -1.475 40.690 42.059 0.176 0.000 0.893 63 L HN 0.480 nan 8.230 nan 0.000 0.432 64 A N -0.451 122.413 122.820 0.074 0.000 2.024 64 A HA -0.095 4.226 4.320 0.001 0.000 0.220 64 A C 2.234 179.874 177.584 0.093 0.000 1.164 64 A CA 1.530 53.611 52.037 0.073 0.000 0.643 64 A CB -0.440 18.608 19.000 0.079 0.000 0.806 64 A HN 0.426 nan 8.150 nan 0.000 0.451 65 A N -2.067 120.831 122.820 0.130 0.000 2.251 65 A HA 0.431 4.752 4.320 0.001 0.000 0.209 65 A C 1.659 179.312 177.584 0.116 0.000 1.187 65 A CA 1.135 53.300 52.037 0.214 0.000 0.823 65 A CB -0.717 18.565 19.000 0.470 0.000 0.846 65 A HN 1.818 nan 8.150 nan 0.000 0.486 66 G N -2.388 106.439 108.800 0.044 0.000 2.163 66 G HA2 -0.243 3.717 3.960 0.001 0.000 0.213 66 G HA3 -0.243 3.717 3.960 0.001 0.000 0.213 66 G C -0.084 174.679 174.900 -0.227 0.000 0.991 66 G CA 0.006 45.052 45.100 -0.090 0.000 0.653 66 G HN 0.383 nan 8.290 nan 0.000 0.518 67 Y N 0.575 120.878 120.300 0.005 0.000 2.304 67 Y HA 0.691 5.241 4.550 0.000 0.000 0.327 67 Y C 1.295 177.170 175.900 -0.041 0.000 1.209 67 Y CA -0.093 57.972 58.100 -0.059 0.000 1.299 67 Y CB 0.735 39.152 38.460 -0.071 0.000 1.249 67 Y HN 0.188 nan 8.280 nan 0.000 0.519 68 R N 2.249 122.739 120.500 -0.017 0.000 2.892 68 R HA 0.454 4.794 4.340 0.001 0.000 0.265 68 R C -2.788 173.502 176.300 -0.016 0.000 1.025 68 R CA -2.276 53.828 56.100 0.006 0.000 0.982 68 R CB 0.923 31.206 30.300 -0.028 0.000 1.185 68 R HN 0.336 nan 8.270 nan 0.000 0.484 69 P HA -0.039 nan 4.420 nan 0.000 0.261 69 P C 0.345 177.658 177.300 0.022 0.000 1.173 69 P CA 1.298 64.472 63.100 0.123 0.000 0.760 69 P CB 0.471 32.239 31.700 0.114 0.000 0.783 70 G N 2.592 111.416 108.800 0.039 0.000 2.175 70 G HA2 -0.261 3.700 3.960 0.001 0.000 0.244 70 G HA3 -0.261 3.700 3.960 0.001 0.000 0.244 70 G C 0.646 175.470 174.900 -0.127 0.000 0.982 70 G CA -0.228 44.869 45.100 -0.006 0.000 0.641 70 G HN 0.581 nan 8.290 nan 0.000 0.527 71 E N -0.377 119.579 120.200 -0.408 0.000 2.403 71 E HA 0.313 4.664 4.350 0.001 0.000 0.188 71 E C -0.327 175.902 176.600 -0.619 0.000 1.056 71 E CA -0.171 55.946 56.400 -0.472 0.000 0.892 71 E CB 0.075 29.547 29.700 -0.379 0.000 1.049 71 E HN 0.543 nan 8.360 nan 0.000 0.465 72 F N -0.552 119.429 119.950 0.051 0.000 2.469 72 F HA 0.405 4.932 4.527 0.000 0.000 0.332 72 F C 1.061 176.876 175.800 0.025 0.000 1.103 72 F CA -0.843 57.164 58.000 0.012 0.000 0.979 72 F CB 1.435 40.426 39.000 -0.016 0.000 1.137 72 F HN -0.149 nan 8.300 nan 0.000 0.463 73 A N 2.498 125.431 122.820 0.188 0.000 1.911 73 A HA 0.691 5.012 4.320 0.001 0.000 0.212 73 A C 0.701 178.342 177.584 0.095 0.000 1.189 73 A CA 0.969 53.093 52.037 0.147 0.000 0.639 73 A CB -0.085 19.017 19.000 0.169 0.000 0.839 73 A HN 0.871 nan 8.150 nan 0.000 0.449 74 A N -1.456 121.374 122.820 0.017 0.000 2.605 74 A HA 0.648 4.968 4.320 0.001 0.000 0.294 74 A C -1.333 176.208 177.584 -0.072 0.000 1.062 74 A CA -0.241 51.754 52.037 -0.069 0.000 0.682 74 A CB 0.639 19.480 19.000 -0.264 0.000 1.278 74 A HN 0.652 nan 8.150 nan 0.000 0.410 75 I N 0.841 121.357 120.570 -0.090 0.000 2.533 75 I HA 0.724 4.894 4.170 0.001 0.000 0.290 75 I C -0.099 175.948 176.117 -0.116 0.000 1.056 75 I CA -0.673 60.565 61.300 -0.105 0.000 1.057 75 I CB 1.765 39.690 38.000 -0.125 0.000 1.240 75 I HN 1.008 nan 8.210 nan 0.000 0.423 76 A N 7.034 129.788 122.820 -0.111 0.000 2.317 76 A HA 0.821 5.141 4.320 0.001 0.000 0.327 76 A C -1.286 176.233 177.584 -0.108 0.000 1.178 76 A CA -0.451 51.516 52.037 -0.117 0.000 0.817 76 A CB 1.451 20.383 19.000 -0.113 0.000 1.189 76 A HN 0.464 nan 8.150 nan 0.000 0.489 77 V N 1.838 121.691 119.914 -0.102 0.000 2.656 77 V HA 0.718 4.838 4.120 0.001 0.000 0.307 77 V C -0.583 175.458 176.094 -0.088 0.000 1.051 77 V CA -0.656 61.589 62.300 -0.092 0.000 0.893 77 V CB 1.434 33.211 31.823 -0.077 0.000 0.999 77 V HN 0.883 nan 8.190 nan 0.000 0.426 78 V N 2.907 122.763 119.914 -0.096 0.000 2.760 78 V HA 1.025 5.145 4.120 0.001 0.000 0.309 78 V C 0.001 176.019 176.094 -0.126 0.000 1.077 78 V CA 0.579 62.818 62.300 -0.101 0.000 0.910 78 V CB 1.946 33.701 31.823 -0.113 0.000 1.008 78 V HN 1.189 nan 8.190 nan 0.000 0.424 79 G N 3.442 112.166 108.800 -0.125 0.000 2.682 79 G HA2 0.510 4.471 3.960 0.001 0.000 0.290 79 G HA3 0.510 4.471 3.960 0.001 0.000 0.290 79 G C -1.380 173.411 174.900 -0.183 0.000 1.425 79 G CA -0.592 44.365 45.100 -0.239 0.000 0.807 79 G HN 0.714 nan 8.290 nan 0.000 0.482 80 E N 0.913 120.937 120.200 -0.293 0.000 1.852 80 E HA 0.419 4.770 4.350 0.001 0.000 0.276 80 E C 0.463 177.115 176.600 0.087 0.000 1.163 80 E CA -0.224 56.112 56.400 -0.106 0.000 1.117 80 E CB -0.564 29.054 29.700 -0.137 0.000 1.124 80 E HN 0.616 nan 8.360 nan 0.000 0.458 81 T N -0.923 113.690 114.554 0.097 0.000 2.930 81 T HA 0.225 4.576 4.350 0.001 0.000 0.290 81 T C 0.837 175.612 174.700 0.125 0.000 1.052 81 T CA -0.736 61.459 62.100 0.158 0.000 1.017 81 T CB 1.265 70.231 68.868 0.163 0.000 1.137 81 T HN 0.369 nan 8.240 nan 0.000 0.511 82 H N 1.700 120.797 119.070 0.045 0.000 2.270 82 H HA 0.204 4.761 4.556 0.000 0.000 0.299 82 H C 1.228 176.567 175.328 0.017 0.000 1.077 82 H CA 2.252 58.316 56.048 0.025 0.000 1.294 82 H CB -0.749 29.024 29.762 0.019 0.000 1.371 82 H HN 0.873 nan 8.280 nan 0.000 0.491 83 G N -0.897 107.807 108.800 -0.160 0.000 2.568 83 G HA2 0.405 4.366 3.960 0.001 0.000 0.293 83 G HA3 0.405 4.366 3.960 0.001 0.000 0.293 83 G C -2.435 172.420 174.900 -0.075 0.000 1.347 83 G CA -1.474 43.515 45.100 -0.185 0.000 1.039 83 G HN 0.194 nan 8.290 nan 0.000 0.523 84 P HA 0.071 nan 4.420 nan 0.000 0.265 84 P C 0.312 177.602 177.300 -0.017 0.000 1.193 84 P CA -0.062 63.013 63.100 -0.042 0.000 0.765 84 P CB 0.629 32.302 31.700 -0.046 0.000 0.823 85 I N 2.235 122.802 120.570 -0.005 0.000 2.775 85 I HA 0.074 4.244 4.170 0.001 0.000 0.290 85 I C 0.167 176.290 176.117 0.009 0.000 1.203 85 I CA 0.128 61.444 61.300 0.026 0.000 1.433 85 I CB 0.438 38.461 38.000 0.039 0.000 1.354 85 I HN 0.325 nan 8.210 nan 0.000 0.579 86 A N 8.704 131.535 122.820 0.019 0.000 2.260 86 A HA 0.610 4.930 4.320 0.001 0.000 0.308 86 A C -2.333 175.251 177.584 0.000 0.000 1.254 86 A CA -1.427 50.611 52.037 0.002 0.000 0.874 86 A CB 0.001 19.002 19.000 0.000 0.000 1.153 86 A HN 0.558 nan 8.150 nan 0.000 0.527 87 P HA 0.199 nan 4.420 nan 0.000 0.268 87 P C 0.404 177.693 177.300 -0.018 0.000 1.205 87 P CA -0.323 62.766 63.100 -0.020 0.000 0.771 87 P CB 0.183 31.863 31.700 -0.034 0.000 0.858 88 C N 1.245 120.534 119.300 -0.018 0.000 2.705 88 C HA 0.421 4.881 4.460 0.001 0.000 0.382 88 C C 2.217 177.194 174.990 -0.022 0.000 1.322 88 C CA 0.439 59.444 59.018 -0.021 0.000 2.290 88 C CB -0.363 27.365 27.740 -0.020 0.000 2.650 88 C HN 0.773 nan 8.230 nan 0.000 0.695 89 G N 0.905 109.693 108.800 -0.020 0.000 2.418 89 G HA2 0.028 3.989 3.960 0.001 0.000 0.217 89 G HA3 0.028 3.989 3.960 0.001 0.000 0.217 89 G C 1.694 176.584 174.900 -0.016 0.000 1.158 89 G CA 1.222 46.310 45.100 -0.020 0.000 0.771 89 G HN 1.399 nan 8.290 nan 0.000 0.545 90 A N 0.108 122.921 122.820 -0.011 0.000 1.883 90 A HA -0.120 4.201 4.320 0.001 0.000 0.217 90 A C 2.594 180.174 177.584 -0.006 0.000 1.186 90 A CA 1.858 53.895 52.037 0.001 0.000 0.624 90 A CB -1.097 17.909 19.000 0.010 0.000 0.822 90 A HN 0.422 nan 8.150 nan 0.000 0.444 91 C N -1.018 118.266 119.300 -0.026 0.000 2.425 91 C HA -0.078 4.382 4.460 0.001 0.000 0.277 91 C C 2.868 177.828 174.990 -0.050 0.000 1.280 91 C CA 1.066 60.051 59.018 -0.055 0.000 1.744 91 C CB -1.380 26.319 27.740 -0.068 0.000 1.989 91 C HN 0.595 nan 8.230 nan 0.000 0.491 92 R N 0.252 120.732 120.500 -0.034 0.000 2.096 92 R HA -0.182 4.158 4.340 0.001 0.000 0.235 92 R C 2.237 178.524 176.300 -0.021 0.000 1.127 92 R CA 1.543 57.626 56.100 -0.028 0.000 0.968 92 R CB -0.386 29.900 30.300 -0.024 0.000 0.861 92 R HN 0.472 nan 8.270 nan 0.000 0.440 93 Q N 0.633 120.426 119.800 -0.012 0.000 2.079 93 Q HA -0.082 4.258 4.340 0.001 0.000 0.200 93 Q C 1.951 177.963 176.000 0.021 0.000 0.974 93 Q CA 1.428 57.231 55.803 0.000 0.000 0.840 93 Q CB 0.020 28.770 28.738 0.019 0.000 0.898 93 Q HN 0.121 nan 8.270 nan 0.000 0.430 94 V N 0.114 120.041 119.914 0.023 0.000 2.379 94 V HA -0.236 3.885 4.120 0.001 0.000 0.245 94 V C 2.267 178.365 176.094 0.007 0.000 1.044 94 V CA 1.853 64.177 62.300 0.039 0.000 1.036 94 V CB -0.511 31.325 31.823 0.023 0.000 0.664 94 V HN 0.435 nan 8.190 nan 0.000 0.453 95 M N -0.921 118.658 119.600 -0.035 0.000 2.149 95 M HA -0.203 4.277 4.480 0.001 0.000 0.261 95 M C 2.225 178.538 176.300 0.022 0.000 1.064 95 M CA 2.042 57.319 55.300 -0.038 0.000 1.102 95 M CB -0.410 32.157 32.600 -0.056 0.000 1.369 95 M HN 0.301 nan 8.290 nan 0.000 0.408 96 I N -0.037 120.551 120.570 0.031 0.000 2.353 96 I HA -0.277 3.894 4.170 0.001 0.000 0.248 96 I C 2.364 178.564 176.117 0.139 0.000 1.119 96 I CA 1.414 62.755 61.300 0.069 0.000 1.417 96 I CB 0.013 38.025 38.000 0.019 0.000 1.078 96 I HN 0.313 nan 8.210 nan 0.000 0.421 97 E N 0.627 120.903 120.200 0.126 0.000 2.047 97 E HA -0.196 4.154 4.350 0.001 0.000 0.191 97 E C 2.163 178.863 176.600 0.167 0.000 0.987 97 E CA 1.297 57.800 56.400 0.172 0.000 0.799 97 E CB -0.037 29.751 29.700 0.147 0.000 0.752 97 E HN 0.485 nan 8.360 nan 0.000 0.449 98 L N -0.882 120.435 121.223 0.156 0.000 2.209 98 L HA 0.171 4.511 4.340 0.001 0.000 0.207 98 L C 2.352 179.408 176.870 0.311 0.000 1.094 98 L CA 0.863 55.835 54.840 0.220 0.000 0.790 98 L CB -0.024 42.138 42.059 0.171 0.000 0.932 98 L HN 0.263 nan 8.230 nan 0.000 0.447 99 G N -1.386 107.544 108.800 0.216 0.000 2.796 99 G HA2 0.075 4.036 3.960 0.001 0.000 0.210 99 G HA3 0.075 4.036 3.960 0.001 0.000 0.210 99 G C 0.067 175.075 174.900 0.180 0.000 1.146 99 G CA -0.173 45.081 45.100 0.257 0.000 0.779 99 G HN 0.083 nan 8.290 nan 0.000 0.535 100 K N -1.509 118.982 120.400 0.152 0.000 3.761 100 K HA -0.129 4.191 4.320 0.001 0.000 0.608 100 K C -2.250 174.420 176.600 0.117 0.000 2.573 100 K CA 0.417 56.783 56.287 0.132 0.000 1.978 100 K CB -1.498 31.060 32.500 0.096 0.000 2.706 100 K HN -0.022 nan 8.250 nan 0.000 0.171 101 P HA -0.167 nan 4.420 nan 0.000 0.218 101 P C 1.169 178.513 177.300 0.073 0.000 1.146 101 P CA 2.229 65.391 63.100 0.103 0.000 0.813 101 P CB -0.039 31.730 31.700 0.114 0.000 0.778 102 T N -4.244 110.352 114.554 0.070 0.000 3.129 102 T HA 0.087 4.438 4.350 0.001 0.000 0.251 102 T C 0.630 175.371 174.700 0.067 0.000 1.117 102 T CA -0.336 61.800 62.100 0.061 0.000 1.034 102 T CB -0.868 68.031 68.868 0.053 0.000 0.968 102 T HN -0.106 nan 8.240 nan 0.000 0.526 103 L N 2.851 124.119 121.223 0.075 0.000 2.559 103 L HA 0.200 4.540 4.340 0.001 0.000 0.274 103 L C 0.401 177.302 176.870 0.052 0.000 1.205 103 L CA 0.019 54.905 54.840 0.077 0.000 0.907 103 L CB 0.058 42.164 42.059 0.079 0.000 1.153 103 L HN 0.305 nan 8.230 nan 0.000 0.490 104 E N 4.036 124.271 120.200 0.057 0.000 2.290 104 E HA 0.336 4.687 4.350 0.001 0.000 0.277 104 E C -1.402 175.189 176.600 -0.016 0.000 1.035 104 E CA -0.546 55.878 56.400 0.040 0.000 0.873 104 E CB 0.792 30.552 29.700 0.099 0.000 1.029 104 E HN 0.550 nan 8.360 nan 0.000 0.419 105 V N 5.672 125.562 119.914 -0.040 0.000 2.378 105 V HA 0.218 4.339 4.120 0.001 0.000 0.288 105 V C -0.415 175.610 176.094 -0.115 0.000 1.016 105 V CA -0.863 61.394 62.300 -0.073 0.000 0.840 105 V CB 1.635 33.427 31.823 -0.052 0.000 0.994 105 V HN 0.496 nan 8.190 nan 0.000 0.431 106 V N 6.963 126.779 119.914 -0.162 0.000 2.333 106 V HA 0.454 4.574 4.120 0.001 0.000 0.274 106 V C -0.101 175.908 176.094 -0.142 0.000 1.028 106 V CA -0.335 61.835 62.300 -0.217 0.000 0.851 106 V CB 1.250 32.870 31.823 -0.337 0.000 1.000 106 V HN 0.628 nan 8.190 nan 0.000 0.456 107 L N 4.621 125.778 121.223 -0.110 0.000 2.317 107 L HA 0.800 5.140 4.340 0.001 0.000 0.281 107 L C 0.172 176.999 176.870 -0.072 0.000 1.024 107 L CA 0.076 54.868 54.840 -0.079 0.000 0.810 107 L CB 1.975 43.999 42.059 -0.058 0.000 1.240 107 L HN 0.683 nan 8.230 nan 0.000 0.427 108 T N 0.918 115.433 114.554 -0.065 0.000 2.731 108 T HA 0.529 4.880 4.350 0.001 0.000 0.300 108 T C -1.354 173.315 174.700 -0.053 0.000 1.283 108 T CA -0.595 61.471 62.100 -0.058 0.000 1.005 108 T CB 1.792 70.624 68.868 -0.060 0.000 1.420 108 T HN 0.828 nan 8.240 nan 0.000 0.503 109 N N 0.153 118.824 118.700 -0.050 0.000 3.379 109 N HA 0.394 5.135 4.740 0.001 0.000 0.350 109 N C 0.055 175.535 175.510 -0.051 0.000 1.553 109 N CA -0.743 52.278 53.050 -0.047 0.000 0.712 109 N CB 0.116 38.584 38.487 -0.031 0.000 1.880 109 N HN 0.408 nan 8.380 nan 0.000 0.648 110 M N -0.521 119.052 119.600 -0.046 0.000 2.505 110 M HA 0.208 4.689 4.480 0.001 0.000 0.230 110 M C -0.079 176.207 176.300 -0.024 0.000 1.153 110 M CA 0.567 55.841 55.300 -0.043 0.000 0.997 110 M CB -0.969 31.600 32.600 -0.053 0.000 1.606 110 M HN 0.593 nan 8.290 nan 0.000 0.481 111 Q N -0.619 119.170 119.800 -0.019 0.000 2.110 111 Q HA 0.371 4.711 4.340 0.001 0.000 0.232 111 Q C 0.894 176.888 176.000 -0.010 0.000 0.810 111 Q CA 0.105 55.902 55.803 -0.009 0.000 1.083 111 Q CB 1.015 29.752 28.738 -0.002 0.000 1.193 111 Q HN 0.619 nan 8.270 nan 0.000 0.471 112 G N 1.202 109.997 108.800 -0.009 0.000 2.162 112 G HA2 -0.207 3.753 3.960 0.001 0.000 0.260 112 G HA3 -0.207 3.753 3.960 0.001 0.000 0.260 112 G C -0.368 174.526 174.900 -0.009 0.000 0.976 112 G CA 0.033 45.133 45.100 0.001 0.000 0.655 112 G HN 0.353 nan 8.290 nan 0.000 0.533 113 D N 0.513 120.896 120.400 -0.029 0.000 2.317 113 D HA 0.479 5.120 4.640 0.001 0.000 0.252 113 D C 0.193 176.470 176.300 -0.038 0.000 1.174 113 D CA 0.171 54.145 54.000 -0.043 0.000 0.866 113 D CB 2.152 42.904 40.800 -0.080 0.000 1.127 113 D HN 0.135 nan 8.370 nan 0.000 0.467 114 V N 3.153 123.050 119.914 -0.029 0.000 2.656 114 V HA 0.521 4.641 4.120 0.001 0.000 0.307 114 V C 0.028 176.103 176.094 -0.031 0.000 1.051 114 V CA -0.959 61.323 62.300 -0.030 0.000 0.893 114 V CB 2.409 34.226 31.823 -0.009 0.000 0.999 114 V HN 0.556 nan 8.190 nan 0.000 0.426 115 R N 2.565 123.038 120.500 -0.044 0.000 2.673 115 R HA 0.885 5.225 4.340 0.001 0.000 0.281 115 R C -2.095 174.170 176.300 -0.059 0.000 0.991 115 R CA -0.742 55.335 56.100 -0.038 0.000 0.896 115 R CB 2.192 32.474 30.300 -0.030 0.000 1.201 115 R HN 0.352 nan 8.270 nan 0.000 0.457 116 V N 2.241 122.128 119.914 -0.044 0.000 2.398 116 V HA 0.530 4.650 4.120 0.001 0.000 0.286 116 V C -0.038 176.041 176.094 -0.024 0.000 1.026 116 V CA -0.308 61.957 62.300 -0.060 0.000 0.868 116 V CB 1.383 33.185 31.823 -0.036 0.000 0.982 116 V HN 0.987 nan 8.190 nan 0.000 0.443 117 T N 2.599 117.136 114.554 -0.029 0.000 2.618 117 T HA 0.717 5.067 4.350 0.001 0.000 0.286 117 T C -0.530 174.169 174.700 -0.002 0.000 1.027 117 T CA 0.199 62.294 62.100 -0.009 0.000 1.063 117 T CB 2.021 70.881 68.868 -0.013 0.000 1.440 117 T HN 0.935 nan 8.240 nan 0.000 0.505 118 S N -0.239 115.465 115.700 0.006 0.000 2.632 118 S HA 0.748 5.219 4.470 0.001 0.000 0.289 118 S C 1.266 175.874 174.600 0.013 0.000 1.115 118 S CA -0.104 58.105 58.200 0.016 0.000 0.889 118 S CB 1.208 64.426 63.200 0.030 0.000 1.116 118 S HN 1.081 nan 8.310 nan 0.000 0.486 119 A N 1.496 124.327 122.820 0.020 0.000 1.933 119 A HA 0.170 4.490 4.320 0.001 0.000 0.218 119 A C 2.072 179.671 177.584 0.025 0.000 1.175 119 A CA 1.914 53.962 52.037 0.018 0.000 0.628 119 A CB -1.729 17.288 19.000 0.029 0.000 0.814 119 A HN 1.296 nan 8.150 nan 0.000 0.444 120 G N -0.269 108.555 108.800 0.041 0.000 2.418 120 G HA2 -0.236 3.724 3.960 0.001 0.000 0.217 120 G HA3 -0.236 3.724 3.960 0.001 0.000 0.217 120 G C 1.152 176.070 174.900 0.030 0.000 1.158 120 G CA 1.169 46.297 45.100 0.047 0.000 0.771 120 G HN 0.466 nan 8.290 nan 0.000 0.545 121 D N 0.425 120.839 120.400 0.024 0.000 2.178 121 D HA -0.028 4.612 4.640 0.001 0.000 0.202 121 D C 2.565 178.870 176.300 0.008 0.000 0.974 121 D CA 0.388 54.398 54.000 0.016 0.000 0.841 121 D CB -0.101 40.707 40.800 0.014 0.000 0.953 121 D HN 0.292 nan 8.370 nan 0.000 0.478 122 L N -0.379 120.846 121.223 0.004 0.000 2.291 122 L HA -0.044 4.296 4.340 0.001 0.000 0.214 122 L C 0.730 177.597 176.870 -0.005 0.000 1.120 122 L CA 0.353 55.191 54.840 -0.004 0.000 0.799 122 L CB 0.222 42.274 42.059 -0.011 0.000 0.925 122 L HN -0.030 nan 8.230 nan 0.000 0.446 123 L N 1.163 122.385 121.223 -0.002 0.000 2.480 123 L HA 0.413 4.754 4.340 0.001 0.000 0.253 123 L C -2.429 174.440 176.870 -0.001 0.000 1.324 123 L CA -1.781 53.054 54.840 -0.009 0.000 0.916 123 L CB 0.818 42.862 42.059 -0.024 0.000 1.160 123 L HN -0.240 nan 8.230 nan 0.000 0.503 124 P HA 0.120 nan 4.420 nan 0.000 0.268 124 P C -0.228 177.083 177.300 0.020 0.000 1.205 124 P CA 0.157 63.268 63.100 0.018 0.000 0.771 124 P CB 0.668 32.378 31.700 0.016 0.000 0.858 125 D N 0.587 121.009 120.400 0.036 0.000 2.735 125 D HA -0.192 4.449 4.640 0.001 0.000 0.235 125 D C -0.285 176.030 176.300 0.024 0.000 1.175 125 D CA 0.793 54.821 54.000 0.047 0.000 0.683 125 D CB -1.053 39.775 40.800 0.045 0.000 1.008 125 D HN 0.556 nan 8.370 nan 0.000 0.416 126 A N 1.543 124.346 122.820 -0.028 0.000 2.445 126 A HA 0.382 4.702 4.320 0.001 0.000 0.242 126 A C 0.305 177.755 177.584 -0.222 0.000 1.075 126 A CA -0.310 51.630 52.037 -0.161 0.000 0.777 126 A CB 0.166 18.970 19.000 -0.325 0.000 1.013 126 A HN 0.478 nan 8.150 nan 0.000 0.493 127 F N 2.146 121.922 119.950 -0.291 0.000 2.495 127 F HA 0.485 5.012 4.527 -0.000 0.000 0.365 127 F C -0.817 174.758 175.800 -0.376 0.000 1.090 127 F CA 0.470 58.342 58.000 -0.212 0.000 1.235 127 F CB 0.053 38.984 39.000 -0.115 0.000 1.119 127 F HN 0.474 nan 8.300 nan 0.000 0.562 128 Y N 5.136 124.971 120.300 -0.775 0.000 2.576 128 Y HA 0.607 5.157 4.550 0.000 0.000 0.346 128 Y C -1.251 174.103 175.900 -0.910 0.000 1.018 128 Y CA -1.217 56.495 58.100 -0.647 0.000 1.050 128 Y CB 1.697 39.984 38.460 -0.289 0.000 1.280 128 Y HN 0.506 nan 8.280 nan 0.000 0.474 129 L N 2.202 123.228 121.223 -0.328 0.000 2.377 129 L HA 0.820 5.160 4.340 0.001 0.000 0.270 129 L C -0.040 176.786 176.870 -0.073 0.000 0.991 129 L CA -0.431 54.285 54.840 -0.207 0.000 0.851 129 L CB 0.674 42.677 42.059 -0.094 0.000 1.218 129 L HN 0.794 nan 8.230 nan 0.000 0.420 130 A N 0.000 122.779 122.820 -0.068 0.000 2.254 130 A HA 0.000 4.320 4.320 0.001 0.000 0.244 130 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 130 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486