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 1oia_1_B DATA FIRST_RESID 6 DATA SEQUENCE TRPNHTIYIN NLNEKIKKDE LKKSLYAIFS QFGQILDILV SRSLKMRGQA DATA SEQUENCE FVIFKEVSSA TNALRSMQGF PFYDKPMRIQ YAKTDS 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.778 174.700 0.129 0.000 1.109 6 T CA 0.000 62.209 62.100 0.182 0.000 1.349 6 T CB 0.000 68.925 68.868 0.094 0.000 0.612 7 R N 2.763 123.272 120.500 0.015 0.000 2.390 7 R HA 0.426 4.766 4.340 0.001 0.000 0.291 7 R C -2.754 173.309 176.300 -0.395 0.000 1.070 7 R CA -1.517 54.515 56.100 -0.114 0.000 1.014 7 R CB 0.598 30.850 30.300 -0.080 0.000 1.007 7 R HN 0.111 nan 8.270 nan 0.000 0.466 8 P HA 0.107 nan 4.420 nan 0.000 0.271 8 P C -1.264 175.667 177.300 -0.615 0.000 1.233 8 P CA -0.095 62.362 63.100 -1.071 0.000 0.789 8 P CB 0.560 31.947 31.700 -0.522 0.000 0.951 9 N N -0.507 117.881 118.700 -0.521 0.000 3.217 9 N HA 0.005 4.746 4.740 0.001 0.000 0.236 9 N C -0.194 175.415 175.510 0.165 0.000 1.136 9 N CA -0.526 52.464 53.050 -0.100 0.000 0.997 9 N CB 0.166 38.630 38.487 -0.039 0.000 1.658 9 N HN 0.616 nan 8.380 nan 0.000 0.527 10 H N -0.399 118.714 119.070 0.071 0.000 2.547 10 H HA 0.311 4.867 4.556 0.001 0.000 0.266 10 H C -0.490 174.986 175.328 0.248 0.000 0.988 10 H CA 0.159 56.299 56.048 0.154 0.000 1.147 10 H CB 0.344 30.180 29.762 0.123 0.000 1.365 10 H HN 0.213 nan 8.280 nan 0.000 0.589 11 T N 3.400 118.109 114.554 0.259 0.000 2.772 11 T HA 0.346 4.697 4.350 0.001 0.000 0.288 11 T C 0.160 175.025 174.700 0.275 0.000 0.994 11 T CA -0.833 61.370 62.100 0.171 0.000 0.951 11 T CB 1.237 70.200 68.868 0.158 0.000 0.933 11 T HN 0.393 nan 8.240 nan 0.000 0.447 12 I N 0.973 121.657 120.570 0.191 0.000 2.488 12 I HA 0.708 4.878 4.170 0.001 0.000 0.299 12 I C -0.935 175.209 176.117 0.044 0.000 0.984 12 I CA -1.192 60.168 61.300 0.100 0.000 1.250 12 I CB 1.046 39.020 38.000 -0.045 0.000 1.389 12 I HN 0.500 nan 8.210 nan 0.000 0.488 13 Y N 6.241 126.440 120.300 -0.168 0.000 2.328 13 Y HA 0.727 5.277 4.550 0.001 0.000 0.336 13 Y C -1.315 174.400 175.900 -0.309 0.000 0.960 13 Y CA -1.432 56.419 58.100 -0.415 0.000 1.134 13 Y CB 1.190 39.458 38.460 -0.320 0.000 1.166 13 Y HN 0.559 nan 8.280 nan 0.000 0.464 14 I N 7.409 127.579 120.570 -0.667 0.000 2.378 14 I HA 0.381 4.552 4.170 0.001 0.000 0.291 14 I C -0.735 174.989 176.117 -0.654 0.000 0.992 14 I CA -0.581 60.396 61.300 -0.538 0.000 1.154 14 I CB 1.409 39.251 38.000 -0.263 0.000 1.315 14 I HN 0.757 nan 8.210 nan 0.000 0.448 15 N N 3.657 122.018 118.700 -0.566 0.000 2.701 15 N HA 0.440 5.180 4.740 0.001 0.000 0.290 15 N C -0.100 175.326 175.510 -0.141 0.000 1.338 15 N CA -0.987 51.861 53.050 -0.337 0.000 0.799 15 N CB 0.535 38.814 38.487 -0.347 0.000 1.491 15 N HN 0.514 nan 8.380 nan 0.000 0.540 16 N N -2.095 116.565 118.700 -0.067 0.000 2.862 16 N HA -0.136 4.605 4.740 0.001 0.000 0.248 16 N C -1.565 173.966 175.510 0.034 0.000 1.116 16 N CA 0.394 53.437 53.050 -0.012 0.000 0.727 16 N CB -1.573 36.908 38.487 -0.011 0.000 1.083 16 N HN 0.601 nan 8.380 nan 0.000 0.555 17 L N 0.223 121.469 121.223 0.039 0.000 2.395 17 L HA 0.300 4.640 4.340 0.001 0.000 0.269 17 L C 1.194 178.097 176.870 0.056 0.000 1.133 17 L CA -0.740 54.162 54.840 0.103 0.000 0.812 17 L CB 0.531 42.661 42.059 0.118 0.000 1.125 17 L HN 0.225 nan 8.230 nan 0.000 0.452 18 N N 2.195 120.923 118.700 0.047 0.000 2.434 18 N HA -0.079 4.662 4.740 0.001 0.000 0.268 18 N C 0.850 176.317 175.510 -0.072 0.000 1.256 18 N CA 0.161 53.188 53.050 -0.038 0.000 0.914 18 N CB 0.865 39.276 38.487 -0.126 0.000 1.088 18 N HN 0.537 nan 8.380 nan 0.000 0.478 19 E N 3.709 123.880 120.200 -0.048 0.000 2.110 19 E HA -0.194 4.157 4.350 0.001 0.000 0.193 19 E C 0.834 177.392 176.600 -0.069 0.000 0.988 19 E CA 1.366 57.741 56.400 -0.042 0.000 0.804 19 E CB 0.038 29.724 29.700 -0.025 0.000 0.745 19 E HN 0.538 nan 8.360 nan 0.000 0.458 20 K N 0.232 120.575 120.400 -0.095 0.000 2.504 20 K HA 0.042 4.362 4.320 0.001 0.000 0.195 20 K C 0.584 177.098 176.600 -0.143 0.000 1.036 20 K CA 0.268 56.494 56.287 -0.101 0.000 0.984 20 K CB 0.216 32.660 32.500 -0.095 0.000 0.788 20 K HN 0.037 nan 8.250 nan 0.000 0.488 21 I N 1.770 122.216 120.570 -0.207 0.000 2.396 21 I HA 0.090 4.260 4.170 0.001 0.000 0.292 21 I C 0.230 176.261 176.117 -0.143 0.000 0.999 21 I CA -0.718 60.419 61.300 -0.272 0.000 1.310 21 I CB 1.146 38.809 38.000 -0.563 0.000 1.404 21 I HN -0.016 nan 8.210 nan 0.000 0.496 22 K N 4.524 124.864 120.400 -0.100 0.000 2.451 22 K HA -0.041 4.279 4.320 0.001 0.000 0.280 22 K C 0.943 177.532 176.600 -0.017 0.000 1.020 22 K CA -0.167 56.094 56.287 -0.043 0.000 1.008 22 K CB 0.778 33.263 32.500 -0.025 0.000 0.917 22 K HN 0.273 nan 8.250 nan 0.000 0.478 23 K N 2.123 122.524 120.400 0.003 0.000 2.107 23 K HA -0.259 4.062 4.320 0.001 0.000 0.211 23 K C 1.346 177.976 176.600 0.050 0.000 1.049 23 K CA 2.030 58.336 56.287 0.031 0.000 0.927 23 K CB -0.253 32.267 32.500 0.033 0.000 0.714 23 K HN 0.634 nan 8.250 nan 0.000 0.452 24 D N -0.228 120.196 120.400 0.039 0.000 2.162 24 D HA -0.121 4.519 4.640 0.001 0.000 0.203 24 D C 1.828 178.168 176.300 0.067 0.000 0.967 24 D CA 1.012 55.040 54.000 0.047 0.000 0.840 24 D CB 0.019 40.837 40.800 0.030 0.000 0.972 24 D HN 0.347 nan 8.370 nan 0.000 0.482 25 E N -0.634 119.603 120.200 0.062 0.000 2.058 25 E HA -0.189 4.162 4.350 0.001 0.000 0.194 25 E C 2.109 178.807 176.600 0.164 0.000 0.997 25 E CA 0.678 57.135 56.400 0.095 0.000 0.801 25 E CB -0.158 29.577 29.700 0.059 0.000 0.746 25 E HN 0.260 nan 8.360 nan 0.000 0.450 26 L N 1.579 122.885 121.223 0.139 0.000 2.046 26 L HA -0.192 4.148 4.340 0.001 0.000 0.208 26 L C 2.392 179.440 176.870 0.296 0.000 1.077 26 L CA 1.933 56.913 54.840 0.233 0.000 0.747 26 L CB -0.382 41.766 42.059 0.148 0.000 0.896 26 L HN 0.008 nan 8.230 nan 0.000 0.432 27 K N -0.679 119.840 120.400 0.198 0.000 2.057 27 K HA -0.217 4.104 4.320 0.001 0.000 0.207 27 K C 2.140 178.872 176.600 0.220 0.000 1.049 27 K CA 1.612 58.008 56.287 0.181 0.000 0.931 27 K CB -0.024 32.543 32.500 0.113 0.000 0.714 27 K HN 0.263 nan 8.250 nan 0.000 0.440 28 K N -0.170 120.350 120.400 0.201 0.000 2.116 28 K HA 0.024 4.345 4.320 0.001 0.000 0.203 28 K C 2.157 178.930 176.600 0.288 0.000 1.052 28 K CA 1.256 57.665 56.287 0.203 0.000 0.952 28 K CB 0.113 32.689 32.500 0.126 0.000 0.729 28 K HN 0.013 nan 8.250 nan 0.000 0.446 29 S N 1.282 117.182 115.700 0.333 0.000 2.402 29 S HA -0.039 4.432 4.470 0.001 0.000 0.229 29 S C 1.795 176.705 174.600 0.516 0.000 1.021 29 S CA 0.887 59.338 58.200 0.417 0.000 0.974 29 S CB -0.116 63.358 63.200 0.457 0.000 0.800 29 S HN 0.180 nan 8.310 nan 0.000 0.484 30 L N -0.496 121.022 121.223 0.492 0.000 2.093 30 L HA -0.097 4.244 4.340 0.001 0.000 0.208 30 L C 2.241 179.292 176.870 0.302 0.000 1.085 30 L CA 1.318 56.345 54.840 0.312 0.000 0.755 30 L CB -0.454 41.770 42.059 0.276 0.000 0.904 30 L HN 0.333 nan 8.230 nan 0.000 0.435 31 Y N 0.504 120.910 120.300 0.177 0.000 2.242 31 Y HA -0.266 4.285 4.550 0.001 0.000 0.291 31 Y C 2.492 178.453 175.900 0.102 0.000 1.137 31 Y CA 1.209 59.385 58.100 0.127 0.000 1.181 31 Y CB -0.182 38.327 38.460 0.081 0.000 0.989 31 Y HN 0.127 nan 8.280 nan 0.000 0.527 32 A N 0.770 123.716 122.820 0.211 0.000 1.892 32 A HA -0.227 4.094 4.320 0.001 0.000 0.218 32 A C 2.187 179.736 177.584 -0.059 0.000 1.188 32 A CA 2.339 54.437 52.037 0.101 0.000 0.631 32 A CB -1.370 17.710 19.000 0.134 0.000 0.822 32 A HN 0.705 nan 8.150 nan 0.000 0.447 33 I N -6.256 114.243 120.570 -0.117 0.000 2.852 33 I HA 0.179 4.349 4.170 0.001 0.000 0.264 33 I C 1.908 177.770 176.117 -0.424 0.000 1.179 33 I CA 0.918 62.007 61.300 -0.351 0.000 1.480 33 I CB -0.161 37.505 38.000 -0.556 0.000 1.111 33 I HN 0.120 nan 8.210 nan 0.000 0.441 34 F N 1.854 121.745 119.950 -0.098 0.000 2.714 34 F HA 0.077 4.605 4.527 0.001 0.000 0.294 34 F C 2.663 178.486 175.800 0.040 0.000 1.120 34 F CA 0.587 58.659 58.000 0.119 0.000 1.398 34 F CB 0.203 39.253 39.000 0.083 0.000 1.120 34 F HN 0.093 nan 8.300 nan 0.000 0.589 35 S N 0.245 115.849 115.700 -0.159 0.000 2.474 35 S HA -0.257 4.213 4.470 0.001 0.000 0.235 35 S C 1.760 176.265 174.600 -0.158 0.000 0.997 35 S CA 1.079 59.098 58.200 -0.301 0.000 0.949 35 S CB -0.811 61.992 63.200 -0.661 0.000 0.766 35 S HN 0.652 nan 8.310 nan 0.000 0.517 36 Q N 0.255 119.877 119.800 -0.297 0.000 2.291 36 Q HA 0.029 4.369 4.340 0.001 0.000 0.205 36 Q C 1.238 176.958 176.000 -0.466 0.000 0.970 36 Q CA 1.031 56.569 55.803 -0.442 0.000 0.876 36 Q CB -0.799 27.537 28.738 -0.671 0.000 0.935 36 Q HN 0.657 nan 8.270 nan 0.000 0.455 37 F N 0.743 120.708 119.950 0.025 0.000 2.743 37 F HA 0.365 4.893 4.527 0.002 0.000 0.297 37 F C 1.297 177.083 175.800 -0.023 0.000 1.131 37 F CA 0.480 58.462 58.000 -0.031 0.000 1.426 37 F CB 0.762 39.695 39.000 -0.111 0.000 1.116 37 F HN 0.293 nan 8.300 nan 0.000 0.583 38 G N -0.238 108.693 108.800 0.219 0.000 2.350 38 G HA2 -0.009 3.952 3.960 0.001 0.000 0.282 38 G HA3 -0.009 3.952 3.960 0.001 0.000 0.282 38 G C -1.600 173.462 174.900 0.271 0.000 1.314 38 G CA -1.131 44.089 45.100 0.200 0.000 0.915 38 G HN -0.050 nan 8.290 nan 0.000 0.499 39 Q N -0.094 119.845 119.800 0.231 0.000 2.289 39 Q HA 0.453 4.793 4.340 0.001 0.000 0.273 39 Q C -0.101 176.026 176.000 0.212 0.000 1.029 39 Q CA 0.083 56.002 55.803 0.193 0.000 0.896 39 Q CB 0.234 29.061 28.738 0.149 0.000 1.182 39 Q HN 0.397 nan 8.270 nan 0.000 0.385 40 I N 5.793 126.431 120.570 0.114 0.000 2.336 40 I HA 0.028 4.199 4.170 0.001 0.000 0.292 40 I C 0.851 176.989 176.117 0.035 0.000 0.991 40 I CA -0.390 60.889 61.300 -0.035 0.000 1.227 40 I CB 1.224 39.165 38.000 -0.098 0.000 1.366 40 I HN 0.753 nan 8.210 nan 0.000 0.466 41 L N 3.777 124.986 121.223 -0.023 0.000 2.049 41 L HA 0.078 4.419 4.340 0.001 0.000 0.203 41 L C 0.405 177.268 176.870 -0.010 0.000 1.074 41 L CA 1.317 56.156 54.840 -0.001 0.000 0.749 41 L CB -0.105 41.947 42.059 -0.012 0.000 0.907 41 L HN 0.654 nan 8.230 nan 0.000 0.439 42 D N -2.166 118.205 120.400 -0.047 0.000 2.653 42 D HA 0.427 5.068 4.640 0.001 0.000 0.258 42 D C -1.408 174.867 176.300 -0.042 0.000 1.252 42 D CA -0.469 53.516 54.000 -0.024 0.000 0.777 42 D CB 1.935 42.724 40.800 -0.019 0.000 1.339 42 D HN -0.156 nan 8.370 nan 0.000 0.422 43 I N 1.848 122.420 120.570 0.004 0.000 2.389 43 I HA 0.332 4.502 4.170 0.001 0.000 0.288 43 I C -0.641 175.508 176.117 0.054 0.000 0.999 43 I CA -0.886 60.424 61.300 0.017 0.000 1.129 43 I CB 1.834 39.866 38.000 0.052 0.000 1.288 43 I HN 0.172 nan 8.210 nan 0.000 0.444 44 L N 8.844 130.125 121.223 0.096 0.000 2.297 44 L HA 0.532 4.873 4.340 0.001 0.000 0.277 44 L C -0.858 176.123 176.870 0.184 0.000 1.040 44 L CA -0.268 54.650 54.840 0.130 0.000 0.867 44 L CB 1.122 43.259 42.059 0.130 0.000 1.244 44 L HN 0.414 nan 8.230 nan 0.000 0.433 45 V N 4.255 124.246 119.914 0.128 0.000 2.482 45 V HA 0.828 4.948 4.120 0.001 0.000 0.295 45 V C -0.985 175.165 176.094 0.093 0.000 1.026 45 V CA 0.122 62.496 62.300 0.125 0.000 0.856 45 V CB 1.902 33.791 31.823 0.109 0.000 1.001 45 V HN 0.761 nan 8.190 nan 0.000 0.424 46 S N 5.474 121.228 115.700 0.089 0.000 2.546 46 S HA 0.440 4.911 4.470 0.001 0.000 0.272 46 S C 0.662 175.296 174.600 0.056 0.000 1.140 46 S CA -0.451 57.786 58.200 0.062 0.000 0.920 46 S CB 2.058 65.290 63.200 0.052 0.000 1.083 46 S HN 0.916 nan 8.310 nan 0.000 0.476 47 R N 2.093 122.618 120.500 0.041 0.000 2.133 47 R HA -0.103 4.237 4.340 0.001 0.000 0.247 47 R C 1.597 177.918 176.300 0.035 0.000 1.151 47 R CA 2.164 58.285 56.100 0.034 0.000 0.971 47 R CB -0.476 29.838 30.300 0.023 0.000 0.866 47 R HN 0.734 nan 8.270 nan 0.000 0.447 48 S N -0.137 115.582 115.700 0.032 0.000 2.906 48 S HA 0.006 4.477 4.470 0.001 0.000 0.234 48 S C 1.161 175.782 174.600 0.034 0.000 0.973 48 S CA -0.036 58.180 58.200 0.027 0.000 1.036 48 S CB 0.336 63.547 63.200 0.018 0.000 0.798 48 S HN 0.204 nan 8.310 nan 0.000 0.498 49 L N 1.000 122.255 121.223 0.053 0.000 2.590 49 L HA 0.451 4.791 4.340 0.001 0.000 0.227 49 L C 0.922 177.835 176.870 0.070 0.000 1.099 49 L CA 0.512 55.395 54.840 0.073 0.000 0.872 49 L CB -0.901 41.234 42.059 0.126 0.000 1.088 49 L HN 0.363 nan 8.230 nan 0.000 0.479 50 K N 0.412 120.846 120.400 0.056 0.000 3.071 50 K HA -0.202 4.119 4.320 0.001 0.000 0.265 50 K C 0.457 177.095 176.600 0.064 0.000 1.060 50 K CA 0.833 57.149 56.287 0.049 0.000 0.767 50 K CB -1.507 31.016 32.500 0.038 0.000 1.241 50 K HN 0.473 nan 8.250 nan 0.000 0.486 51 M N -0.505 119.143 119.600 0.079 0.000 2.494 51 M HA 0.492 4.973 4.480 0.001 0.000 0.300 51 M C -0.335 176.002 176.300 0.061 0.000 1.189 51 M CA -0.101 55.252 55.300 0.088 0.000 0.982 51 M CB 1.500 34.170 32.600 0.117 0.000 1.534 51 M HN -0.127 nan 8.290 nan 0.000 0.488 52 R N 0.638 121.170 120.500 0.055 0.000 2.502 52 R HA 0.439 4.780 4.340 0.001 0.000 0.300 52 R C -0.245 176.076 176.300 0.034 0.000 0.984 52 R CA 0.125 56.247 56.100 0.037 0.000 0.882 52 R CB 1.111 31.426 30.300 0.026 0.000 1.180 52 R HN 1.160 nan 8.270 nan 0.000 0.444 53 G N 2.798 111.615 108.800 0.029 0.000 2.324 53 G HA2 -0.282 3.679 3.960 0.001 0.000 0.292 53 G HA3 -0.282 3.679 3.960 0.001 0.000 0.292 53 G C -0.300 174.604 174.900 0.008 0.000 1.079 53 G CA 0.133 45.247 45.100 0.023 0.000 1.026 53 G HN 0.523 nan 8.290 nan 0.000 0.506 54 Q N -1.240 118.575 119.800 0.025 0.000 2.451 54 Q HA 0.842 5.183 4.340 0.001 0.000 0.281 54 Q C -0.191 175.807 176.000 -0.004 0.000 1.099 54 Q CA -0.364 55.430 55.803 -0.015 0.000 0.806 54 Q CB 2.528 31.319 28.738 0.088 0.000 1.419 54 Q HN 1.249 nan 8.270 nan 0.000 0.427 55 A N 1.004 123.748 122.820 -0.127 0.000 2.610 55 A HA 0.818 5.139 4.320 0.001 0.000 0.291 55 A C -2.023 175.376 177.584 -0.309 0.000 1.086 55 A CA -0.540 51.454 52.037 -0.072 0.000 0.677 55 A CB 1.209 20.202 19.000 -0.011 0.000 1.278 55 A HN 0.536 nan 8.150 nan 0.000 0.414 56 F N 0.452 120.416 119.950 0.024 0.000 2.518 56 F HA 0.561 5.088 4.527 0.001 0.000 0.323 56 F C -0.143 175.586 175.800 -0.118 0.000 1.129 56 F CA -0.574 57.422 58.000 -0.007 0.000 0.920 56 F CB 2.542 41.549 39.000 0.012 0.000 1.160 56 F HN 0.317 nan 8.300 nan 0.000 0.440 57 V N 5.291 125.159 119.914 -0.076 0.000 2.384 57 V HA 0.414 4.535 4.120 0.001 0.000 0.287 57 V C -0.093 175.832 176.094 -0.281 0.000 1.020 57 V CA -0.650 61.469 62.300 -0.301 0.000 0.850 57 V CB 1.560 33.000 31.823 -0.638 0.000 0.987 57 V HN 0.534 nan 8.190 nan 0.000 0.436 58 I N 5.677 126.063 120.570 -0.307 0.000 2.330 58 I HA 0.406 4.576 4.170 0.001 0.000 0.286 58 I C -0.433 175.462 176.117 -0.370 0.000 1.025 58 I CA -0.040 61.075 61.300 -0.309 0.000 1.197 58 I CB 0.687 38.549 38.000 -0.230 0.000 1.358 58 I HN 0.400 nan 8.210 nan 0.000 0.467 59 F N 5.026 124.854 119.950 -0.204 0.000 2.371 59 F HA 0.271 4.799 4.527 0.001 0.000 0.329 59 F C 1.653 177.440 175.800 -0.022 0.000 1.107 59 F CA -0.261 57.699 58.000 -0.067 0.000 1.137 59 F CB 1.009 40.012 39.000 0.005 0.000 1.214 59 F HN 0.409 nan 8.300 nan 0.000 0.536 60 K N 0.232 120.794 120.400 0.272 0.000 2.057 60 K HA -0.102 4.219 4.320 0.001 0.000 0.207 60 K C -0.016 176.778 176.600 0.324 0.000 1.049 60 K CA 1.339 57.787 56.287 0.268 0.000 0.931 60 K CB 0.151 32.762 32.500 0.186 0.000 0.714 60 K HN 0.465 nan 8.250 nan 0.000 0.440 61 E N 0.370 120.731 120.200 0.268 0.000 2.183 61 E HA 0.059 4.410 4.350 0.001 0.000 0.271 61 E C 1.016 177.712 176.600 0.160 0.000 0.919 61 E CA -0.237 56.267 56.400 0.172 0.000 0.781 61 E CB 2.123 31.881 29.700 0.097 0.000 1.140 61 E HN -0.143 nan 8.360 nan 0.000 0.402 62 V N 2.128 122.112 119.914 0.118 0.000 2.380 62 V HA -0.310 3.811 4.120 0.001 0.000 0.251 62 V C 2.340 178.445 176.094 0.019 0.000 1.063 62 V CA 2.543 64.891 62.300 0.080 0.000 1.055 62 V CB -0.825 31.003 31.823 0.008 0.000 0.657 62 V HN 0.728 nan 8.190 nan 0.000 0.455 63 S N -0.218 115.480 115.700 -0.003 0.000 2.382 63 S HA -0.213 4.258 4.470 0.001 0.000 0.228 63 S C 2.060 176.601 174.600 -0.099 0.000 1.027 63 S CA 1.701 59.884 58.200 -0.029 0.000 0.991 63 S CB -0.601 62.592 63.200 -0.012 0.000 0.823 63 S HN 0.520 nan 8.310 nan 0.000 0.469 64 S N 2.639 118.245 115.700 -0.157 0.000 2.353 64 S HA -0.008 4.463 4.470 0.001 0.000 0.222 64 S C 2.412 176.538 174.600 -0.789 0.000 1.035 64 S CA 1.252 59.205 58.200 -0.411 0.000 1.025 64 S CB -1.074 61.871 63.200 -0.426 0.000 0.902 64 S HN 0.827 nan 8.310 nan 0.000 0.440 65 A N 1.028 123.455 122.820 -0.655 0.000 1.917 65 A HA -0.164 4.157 4.320 0.001 0.000 0.219 65 A C 2.340 179.813 177.584 -0.185 0.000 1.182 65 A CA 2.254 54.069 52.037 -0.370 0.000 0.633 65 A CB -1.330 17.761 19.000 0.151 0.000 0.819 65 A HN 0.495 nan 8.150 nan 0.000 0.448 66 T N -0.067 114.455 114.554 -0.053 0.000 2.812 66 T HA -0.101 4.250 4.350 0.001 0.000 0.264 66 T C 1.759 176.375 174.700 -0.141 0.000 1.042 66 T CA 1.627 63.746 62.100 0.032 0.000 1.140 66 T CB -0.452 68.476 68.868 0.100 0.000 0.870 66 T HN 0.702 nan 8.240 nan 0.000 0.445 67 N N 1.102 119.682 118.700 -0.201 0.000 2.166 67 N HA 0.001 4.742 4.740 0.001 0.000 0.186 67 N C 2.122 177.259 175.510 -0.623 0.000 1.019 67 N CA 0.915 53.815 53.050 -0.251 0.000 0.856 67 N CB -0.157 38.275 38.487 -0.092 0.000 0.993 67 N HN 0.330 nan 8.380 nan 0.000 0.426 68 A N 1.008 123.280 122.820 -0.915 0.000 1.877 68 A HA -0.115 4.205 4.320 0.001 0.000 0.216 68 A C 2.134 179.372 177.584 -0.576 0.000 1.186 68 A CA 1.025 52.288 52.037 -1.290 0.000 0.620 68 A CB -0.731 17.889 19.000 -0.632 0.000 0.822 68 A HN 0.284 nan 8.150 nan 0.000 0.443 69 L N -0.272 120.727 121.223 -0.374 0.000 2.017 69 L HA -0.124 4.217 4.340 0.001 0.000 0.208 69 L C 2.440 179.178 176.870 -0.219 0.000 1.073 69 L CA 2.071 56.746 54.840 -0.275 0.000 0.745 69 L CB -0.529 41.295 42.059 -0.392 0.000 0.894 69 L HN 0.330 nan 8.230 nan 0.000 0.432 70 R N -1.231 119.144 120.500 -0.208 0.000 2.096 70 R HA -0.119 4.222 4.340 0.001 0.000 0.235 70 R C 2.475 178.712 176.300 -0.105 0.000 1.127 70 R CA 1.469 57.493 56.100 -0.127 0.000 0.968 70 R CB -0.430 29.814 30.300 -0.093 0.000 0.861 70 R HN 0.391 nan 8.270 nan 0.000 0.440 71 S N -0.651 114.955 115.700 -0.157 0.000 2.439 71 S HA 0.098 4.569 4.470 0.001 0.000 0.224 71 S C 1.433 175.996 174.600 -0.061 0.000 1.029 71 S CA 0.650 58.803 58.200 -0.078 0.000 0.946 71 S CB 0.313 63.488 63.200 -0.042 0.000 0.797 71 S HN 0.126 nan 8.310 nan 0.000 0.504 72 M N 0.895 120.421 119.600 -0.124 0.000 2.333 72 M HA 0.318 4.799 4.480 0.001 0.000 0.257 72 M C 0.269 176.576 176.300 0.012 0.000 1.078 72 M CA 0.049 55.292 55.300 -0.094 0.000 1.005 72 M CB -0.705 31.764 32.600 -0.219 0.000 1.444 72 M HN 0.172 nan 8.290 nan 0.000 0.496 73 Q N 1.427 121.220 119.800 -0.012 0.000 2.269 73 Q HA 0.275 4.615 4.340 0.001 0.000 0.300 73 Q C 1.190 177.220 176.000 0.049 0.000 1.070 73 Q CA 1.883 57.687 55.803 0.001 0.000 0.957 73 Q CB 0.021 28.739 28.738 -0.033 0.000 1.131 73 Q HN 0.675 nan 8.270 nan 0.000 0.377 74 G N 3.515 112.350 108.800 0.059 0.000 2.184 74 G HA2 -0.339 3.621 3.960 0.001 0.000 0.264 74 G HA3 -0.339 3.621 3.960 0.001 0.000 0.264 74 G C -0.113 174.846 174.900 0.099 0.000 0.975 74 G CA 0.050 45.187 45.100 0.061 0.000 0.642 74 G HN 0.673 nan 8.290 nan 0.000 0.536 75 F N 2.910 122.852 119.950 -0.013 0.000 2.543 75 F HA 0.505 5.033 4.527 0.001 0.000 0.375 75 F C -1.740 174.084 175.800 0.039 0.000 1.075 75 F CA -1.924 56.071 58.000 -0.007 0.000 1.225 75 F CB 0.947 39.917 39.000 -0.050 0.000 1.099 75 F HN -0.049 nan 8.300 nan 0.000 0.561 76 P HA 0.047 nan 4.420 nan 0.000 0.273 76 P C -1.084 176.083 177.300 -0.221 0.000 1.428 76 P CA 0.134 63.056 63.100 -0.296 0.000 0.995 76 P CB -0.240 31.277 31.700 -0.305 0.000 1.286 77 F N 4.473 124.383 119.950 -0.067 0.000 2.405 77 F HA 0.295 4.823 4.527 0.001 0.000 0.355 77 F C 0.304 176.164 175.800 0.099 0.000 1.121 77 F CA -0.930 57.100 58.000 0.049 0.000 1.112 77 F CB -0.018 39.107 39.000 0.209 0.000 1.126 77 F HN 0.309 nan 8.300 nan 0.000 0.481 78 Y N 4.664 124.802 120.300 -0.270 0.000 3.168 78 Y HA -0.302 4.248 4.550 0.001 0.000 0.207 78 Y C 1.083 176.915 175.900 -0.115 0.000 1.280 78 Y CA 1.035 58.996 58.100 -0.232 0.000 1.235 78 Y CB -1.611 36.669 38.460 -0.300 0.000 1.370 78 Y HN 0.754 nan 8.280 nan 0.000 0.537 79 D N -0.452 119.935 120.400 -0.021 0.000 2.983 79 D HA -0.224 4.416 4.640 0.001 0.000 0.225 79 D C -0.280 176.018 176.300 -0.003 0.000 1.174 79 D CA 1.721 55.702 54.000 -0.032 0.000 0.831 79 D CB -0.428 40.360 40.800 -0.020 0.000 1.104 79 D HN 0.631 nan 8.370 nan 0.000 0.421 80 K N 0.172 120.596 120.400 0.040 0.000 2.507 80 K HA 0.419 4.740 4.320 0.001 0.000 0.252 80 K C -2.692 173.950 176.600 0.070 0.000 0.943 80 K CA -1.901 54.417 56.287 0.052 0.000 0.808 80 K CB 2.218 34.765 32.500 0.080 0.000 1.142 80 K HN -0.096 nan 8.250 nan 0.000 0.426 81 P HA 0.031 nan 4.420 nan 0.000 0.267 81 P C -0.463 176.878 177.300 0.069 0.000 1.209 81 P CA 0.287 63.410 63.100 0.038 0.000 0.763 81 P CB 0.438 32.143 31.700 0.009 0.000 0.816 82 M N 3.520 123.186 119.600 0.110 0.000 2.228 82 M HA 0.127 4.608 4.480 0.001 0.000 0.351 82 M C 0.838 177.149 176.300 0.018 0.000 1.233 82 M CA 0.629 55.977 55.300 0.081 0.000 1.129 82 M CB 0.340 33.005 32.600 0.109 0.000 1.604 82 M HN 0.163 nan 8.290 nan 0.000 0.457 83 R N 3.443 123.922 120.500 -0.035 0.000 2.207 83 R HA 0.597 4.937 4.340 0.001 0.000 0.334 83 R C -1.042 175.177 176.300 -0.136 0.000 1.013 83 R CA -0.162 55.894 56.100 -0.074 0.000 0.858 83 R CB 0.754 31.003 30.300 -0.085 0.000 1.094 83 R HN 0.627 nan 8.270 nan 0.000 0.457 84 I N 3.641 124.139 120.570 -0.119 0.000 2.509 84 I HA 0.308 4.478 4.170 0.001 0.000 0.293 84 I C -0.079 175.939 176.117 -0.165 0.000 1.020 84 I CA -0.744 60.459 61.300 -0.161 0.000 1.088 84 I CB 1.808 39.734 38.000 -0.122 0.000 1.267 84 I HN 0.559 nan 8.210 nan 0.000 0.430 85 Q N 4.511 124.220 119.800 -0.152 0.000 2.553 85 Q HA 0.477 4.817 4.340 0.001 0.000 0.293 85 Q C -1.682 174.283 176.000 -0.059 0.000 1.038 85 Q CA -1.039 54.698 55.803 -0.111 0.000 0.777 85 Q CB 1.857 30.617 28.738 0.037 0.000 1.487 85 Q HN 0.471 nan 8.270 nan 0.000 0.426 86 Y N 0.530 120.880 120.300 0.084 0.000 2.411 86 Y HA 0.379 4.929 4.550 0.001 0.000 0.333 86 Y C 0.814 176.802 175.900 0.147 0.000 1.186 86 Y CA -0.226 57.936 58.100 0.103 0.000 1.381 86 Y CB 0.970 39.475 38.460 0.074 0.000 1.273 86 Y HN 0.711 nan 8.280 nan 0.000 0.546 87 A N 4.372 127.402 122.820 0.350 0.000 2.520 87 A HA 0.114 4.435 4.320 0.001 0.000 0.245 87 A C -0.022 177.666 177.584 0.173 0.000 1.072 87 A CA -0.594 51.605 52.037 0.270 0.000 0.761 87 A CB -0.073 19.126 19.000 0.332 0.000 1.004 87 A HN 0.771 nan 8.150 nan 0.000 0.499 88 K N 1.911 122.371 120.400 0.099 0.000 2.401 88 K HA 0.180 4.501 4.320 0.001 0.000 0.278 88 K C 0.585 177.208 176.600 0.039 0.000 1.018 88 K CA 0.165 56.490 56.287 0.063 0.000 0.981 88 K CB 0.585 33.104 32.500 0.032 0.000 0.933 88 K HN 0.736 nan 8.250 nan 0.000 0.477 89 T N 0.882 115.452 114.554 0.026 0.000 3.046 89 T HA -0.025 4.325 4.350 0.001 0.000 0.242 89 T C -0.086 174.613 174.700 -0.001 0.000 1.018 89 T CA 0.212 62.317 62.100 0.009 0.000 1.131 89 T CB 0.192 69.059 68.868 -0.002 0.000 0.904 89 T HN 0.545 nan 8.240 nan 0.000 0.459 90 D N 3.270 123.670 120.400 0.000 0.000 2.533 90 D HA 0.072 4.713 4.640 0.001 0.000 0.236 90 D C 0.747 177.044 176.300 -0.006 0.000 1.137 90 D CA 0.249 54.247 54.000 -0.004 0.000 0.867 90 D CB 0.766 41.566 40.800 -0.001 0.000 1.170 90 D HN 0.399 nan 8.370 nan 0.000 0.474 91 S N 0.000 115.695 115.700 -0.009 0.000 2.498 91 S HA 0.000 4.471 4.470 0.001 0.000 0.327 91 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 91 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 91 S HN 0.000 nan 8.310 nan 0.000 0.517