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 3i9b_1_I DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 R N 0.770 121.211 120.500 -0.098 0.000 2.902 2 R HA 0.760 5.100 4.340 0.000 0.000 0.258 2 R C -0.836 175.145 176.300 -0.531 0.000 1.071 2 R CA -1.170 54.751 56.100 -0.299 0.000 1.024 2 R CB 1.925 32.007 30.300 -0.364 0.000 1.184 2 R HN 0.584 nan 8.270 nan 0.000 0.492 3 R N 1.427 121.623 120.500 -0.507 0.000 2.254 3 R HA 0.298 4.638 4.340 0.000 0.000 0.318 3 R C -1.010 174.944 176.300 -0.577 0.000 1.031 3 R CA -0.211 55.640 56.100 -0.416 0.000 0.905 3 R CB 0.583 30.767 30.300 -0.194 0.000 1.050 3 R HN 0.471 nan 8.270 nan 0.000 0.456 4 Y N 0.249 120.511 120.300 -0.064 0.000 2.499 4 Y HA 0.249 4.799 4.550 0.000 0.000 0.347 4 Y C 0.023 175.828 175.900 -0.157 0.000 0.987 4 Y CA -1.154 56.898 58.100 -0.081 0.000 1.044 4 Y CB 1.969 40.381 38.460 -0.081 0.000 1.245 4 Y HN 0.441 nan 8.280 nan 0.000 0.461 5 E N 1.920 122.126 120.200 0.011 0.000 2.103 5 E HA 0.367 4.717 4.350 0.000 0.000 0.254 5 E C -1.248 175.237 176.600 -0.191 0.000 0.940 5 E CA -0.501 55.763 56.400 -0.226 0.000 0.771 5 E CB 0.976 30.677 29.700 0.003 0.000 1.153 5 E HN 0.328 nan 8.360 nan 0.000 0.428 6 V N 3.616 123.368 119.914 -0.269 0.000 2.439 6 V HA 0.079 4.199 4.120 0.000 0.000 0.271 6 V C 0.324 176.332 176.094 -0.143 0.000 1.040 6 V CA -0.282 61.901 62.300 -0.195 0.000 1.002 6 V CB 0.084 31.764 31.823 -0.239 0.000 1.000 6 V HN 0.581 nan 8.190 nan 0.000 0.477 7 N N 4.341 123.016 118.700 -0.041 0.000 2.456 7 N HA 0.767 5.507 4.740 0.000 0.000 0.296 7 N C -1.220 174.257 175.510 -0.054 0.000 1.102 7 N CA -0.748 52.330 53.050 0.047 0.000 0.924 7 N CB 2.114 40.661 38.487 0.100 0.000 1.186 7 N HN 0.448 nan 8.380 nan 0.000 0.492 8 I N 1.342 121.881 120.570 -0.051 0.000 2.586 8 I HA 0.185 4.355 4.170 0.000 0.000 0.288 8 I C -0.931 175.085 176.117 -0.168 0.000 1.147 8 I CA -0.517 60.719 61.300 -0.105 0.000 1.047 8 I CB 2.099 40.046 38.000 -0.087 0.000 1.244 8 I HN 0.180 nan 8.210 nan 0.000 0.429 9 V N 6.974 126.733 119.914 -0.258 0.000 2.357 9 V HA 0.528 4.648 4.120 0.000 0.000 0.284 9 V C -0.055 175.954 176.094 -0.141 0.000 1.018 9 V CA -0.456 61.607 62.300 -0.396 0.000 0.841 9 V CB 1.356 32.804 31.823 -0.626 0.000 0.991 9 V HN 0.461 nan 8.190 nan 0.000 0.437 10 L N 3.304 124.529 121.223 0.003 0.000 2.332 10 L HA 0.537 4.877 4.340 0.000 0.000 0.269 10 L C 0.768 177.675 176.870 0.062 0.000 1.016 10 L CA -0.622 54.244 54.840 0.042 0.000 0.809 10 L CB 0.892 42.988 42.059 0.061 0.000 1.280 10 L HN 0.499 nan 8.230 nan 0.000 0.447 11 N N 2.757 121.467 118.700 0.016 0.000 2.417 11 N HA -0.028 4.712 4.740 0.000 0.000 0.272 11 N C -1.684 173.849 175.510 0.038 0.000 1.304 11 N CA -0.887 52.174 53.050 0.018 0.000 0.906 11 N CB 0.920 39.403 38.487 -0.008 0.000 1.135 11 N HN 0.362 nan 8.380 nan 0.000 0.483 12 P HA -0.130 nan 4.420 nan 0.000 0.215 12 P C -0.127 177.212 177.300 0.065 0.000 1.157 12 P CA 1.092 64.264 63.100 0.121 0.000 0.868 12 P CB 0.234 32.007 31.700 0.122 0.000 0.788 13 N N 0.887 119.609 118.700 0.038 0.000 3.178 13 N HA 0.197 4.937 4.740 0.000 0.000 0.300 13 N C -0.246 175.263 175.510 -0.002 0.000 1.242 13 N CA 0.326 53.388 53.050 0.020 0.000 1.192 13 N CB -0.386 38.112 38.487 0.018 0.000 1.463 13 N HN 0.273 nan 8.380 nan 0.000 0.539 14 L N 1.116 122.326 121.223 -0.021 0.000 2.386 14 L HA 0.302 4.642 4.340 0.000 0.000 0.271 14 L C -0.512 176.326 176.870 -0.054 0.000 0.993 14 L CA -1.086 53.723 54.840 -0.050 0.000 0.819 14 L CB 2.106 44.107 42.059 -0.096 0.000 1.294 14 L HN 0.269 nan 8.230 nan 0.000 0.414 15 D N 1.922 122.296 120.400 -0.044 0.000 2.313 15 D HA 0.083 4.723 4.640 0.000 0.000 0.247 15 D C 0.842 177.114 176.300 -0.047 0.000 1.094 15 D CA -0.530 53.450 54.000 -0.034 0.000 0.925 15 D CB 0.843 41.631 40.800 -0.020 0.000 1.188 15 D HN 0.385 nan 8.370 nan 0.000 0.430 16 Q N 1.849 121.630 119.800 -0.031 0.000 2.182 16 Q HA -0.261 4.079 4.340 0.000 0.000 0.213 16 Q C 1.718 177.699 176.000 -0.031 0.000 1.000 16 Q CA 1.992 57.778 55.803 -0.028 0.000 0.889 16 Q CB -1.054 27.680 28.738 -0.007 0.000 0.932 16 Q HN 0.580 nan 8.270 nan 0.000 0.415 17 S N 1.242 116.927 115.700 -0.025 0.000 2.335 17 S HA -0.120 4.350 4.470 0.000 0.000 0.217 17 S C 2.071 176.653 174.600 -0.029 0.000 1.032 17 S CA 1.077 59.264 58.200 -0.021 0.000 0.985 17 S CB -0.190 63.002 63.200 -0.014 0.000 0.896 17 S HN 0.422 nan 8.310 nan 0.000 0.445 18 Q N 0.896 120.675 119.800 -0.035 0.000 2.061 18 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 18 Q C 2.254 178.218 176.000 -0.061 0.000 0.984 18 Q CA 1.194 56.972 55.803 -0.040 0.000 0.846 18 Q CB -0.496 28.217 28.738 -0.040 0.000 0.902 18 Q HN 0.405 nan 8.270 nan 0.000 0.421 19 L N 0.321 121.488 121.223 -0.094 0.000 2.197 19 L HA -0.271 4.069 4.340 0.000 0.000 0.215 19 L C 2.124 178.930 176.870 -0.107 0.000 1.095 19 L CA 1.119 55.864 54.840 -0.159 0.000 0.764 19 L CB -0.236 41.678 42.059 -0.242 0.000 0.897 19 L HN 0.248 nan 8.230 nan 0.000 0.436 20 A N -0.651 122.134 122.820 -0.058 0.000 1.855 20 A HA -0.095 4.225 4.320 0.000 0.000 0.213 20 A C 1.958 179.536 177.584 -0.010 0.000 1.195 20 A CA 0.867 52.890 52.037 -0.022 0.000 0.610 20 A CB -0.601 18.392 19.000 -0.011 0.000 0.837 20 A HN 0.317 nan 8.150 nan 0.000 0.444 21 L N 0.248 121.462 121.223 -0.014 0.000 2.263 21 L HA -0.176 4.164 4.340 0.000 0.000 0.216 21 L C 2.353 179.219 176.870 -0.007 0.000 1.111 21 L CA 1.590 56.425 54.840 -0.007 0.000 0.773 21 L CB -1.320 40.732 42.059 -0.011 0.000 0.906 21 L HN 0.451 nan 8.230 nan 0.000 0.439 22 E N -0.034 120.155 120.200 -0.018 0.000 2.033 22 E HA -0.126 4.224 4.350 0.000 0.000 0.189 22 E C 2.105 178.713 176.600 0.013 0.000 0.979 22 E CA 0.536 56.927 56.400 -0.016 0.000 0.802 22 E CB -0.048 29.625 29.700 -0.044 0.000 0.763 22 E HN 0.364 nan 8.360 nan 0.000 0.449 23 K N 0.799 121.218 120.400 0.030 0.000 2.160 23 K HA -0.213 4.107 4.320 0.000 0.000 0.206 23 K C 2.004 178.656 176.600 0.087 0.000 1.047 23 K CA 1.282 57.626 56.287 0.096 0.000 0.930 23 K CB 0.015 32.578 32.500 0.105 0.000 0.720 23 K HN -0.032 nan 8.250 nan 0.000 0.450 24 E N 1.603 121.832 120.200 0.049 0.000 1.997 24 E HA -0.199 4.151 4.350 0.000 0.000 0.201 24 E C 1.768 178.391 176.600 0.039 0.000 1.011 24 E CA 1.558 57.984 56.400 0.043 0.000 0.847 24 E CB -0.355 29.360 29.700 0.024 0.000 0.787 24 E HN 0.051 nan 8.360 nan 0.000 0.472 25 I N 1.138 121.721 120.570 0.022 0.000 2.121 25 I HA -0.357 3.813 4.170 0.000 0.000 0.243 25 I C 2.671 178.794 176.117 0.011 0.000 1.047 25 I CA 1.683 62.992 61.300 0.014 0.000 1.308 25 I CB -1.461 36.539 38.000 0.000 0.000 1.015 25 I HN 0.280 nan 8.210 nan 0.000 0.410 26 I N 0.525 121.095 120.570 0.000 0.000 2.113 26 I HA -0.381 3.789 4.170 0.000 0.000 0.242 26 I C 2.795 178.904 176.117 -0.013 0.000 1.064 26 I CA 1.760 63.037 61.300 -0.037 0.000 1.320 26 I CB -0.606 37.362 38.000 -0.053 0.000 1.028 26 I HN 0.396 nan 8.210 nan 0.000 0.406 27 Q N 0.060 119.899 119.800 0.065 0.000 2.170 27 Q HA -0.235 4.105 4.340 0.000 0.000 0.203 27 Q C 2.268 178.310 176.000 0.069 0.000 0.976 27 Q CA 1.209 57.075 55.803 0.105 0.000 0.858 27 Q CB -0.245 28.579 28.738 0.143 0.000 0.907 27 Q HN 0.368 nan 8.270 nan 0.000 0.433 28 R N 1.173 121.705 120.500 0.055 0.000 2.113 28 R HA -0.204 4.136 4.340 0.000 0.000 0.231 28 R C 2.257 178.602 176.300 0.074 0.000 1.129 28 R CA 1.884 58.017 56.100 0.054 0.000 0.915 28 R CB -0.900 29.425 30.300 0.042 0.000 0.837 28 R HN 0.302 nan 8.270 nan 0.000 0.430 29 A N 0.756 123.619 122.820 0.072 0.000 1.881 29 A HA -0.234 4.086 4.320 0.000 0.000 0.219 29 A C 2.163 179.843 177.584 0.159 0.000 1.215 29 A CA 2.167 54.280 52.037 0.126 0.000 0.648 29 A CB -1.178 17.822 19.000 -0.000 0.000 0.832 29 A HN 0.412 nan 8.150 nan 0.000 0.455 30 L N -1.041 120.211 121.223 0.047 0.000 2.556 30 L HA -0.201 4.139 4.340 0.000 0.000 0.230 30 L C 2.361 179.290 176.870 0.098 0.000 1.163 30 L CA 1.621 56.489 54.840 0.046 0.000 0.819 30 L CB -0.542 41.524 42.059 0.013 0.000 0.939 30 L HN 0.636 nan 8.230 nan 0.000 0.452 31 E N -0.035 120.230 120.200 0.108 0.000 2.290 31 E HA -0.048 4.302 4.350 0.000 0.000 0.199 31 E C 1.655 178.298 176.600 0.073 0.000 0.912 31 E CA 0.025 56.474 56.400 0.082 0.000 0.924 31 E CB 0.296 30.032 29.700 0.060 0.000 0.901 31 E HN 0.540 nan 8.360 nan 0.000 0.487 32 N N -0.445 118.308 118.700 0.089 0.000 2.309 32 N HA -0.123 4.617 4.740 0.000 0.000 0.182 32 N C 0.347 175.779 175.510 -0.129 0.000 1.018 32 N CA 0.641 53.675 53.050 -0.026 0.000 0.876 32 N CB 0.129 38.583 38.487 -0.056 0.000 0.972 32 N HN 0.148 nan 8.380 nan 0.000 0.434 33 Y N 0.126 120.419 120.300 -0.012 0.000 2.583 33 Y HA 0.264 4.814 4.550 0.000 0.000 0.294 33 Y C 1.405 177.303 175.900 -0.003 0.000 1.170 33 Y CA -0.512 57.580 58.100 -0.014 0.000 1.265 33 Y CB 0.193 38.636 38.460 -0.028 0.000 1.119 33 Y HN -0.035 nan 8.280 nan 0.000 0.522 34 G N 0.863 109.721 108.800 0.095 0.000 2.337 34 G HA2 -0.287 3.673 3.960 0.000 0.000 0.290 34 G HA3 -0.287 3.673 3.960 0.000 0.000 0.290 34 G C 0.390 175.337 174.900 0.079 0.000 1.003 34 G CA 0.333 45.474 45.100 0.068 0.000 0.825 34 G HN 0.642 nan 8.290 nan 0.000 0.509 35 A N 0.383 123.259 122.820 0.094 0.000 2.666 35 A HA 0.596 4.916 4.320 0.000 0.000 0.312 35 A C 0.974 178.596 177.584 0.063 0.000 1.471 35 A CA -0.173 51.911 52.037 0.079 0.000 1.134 35 A CB 0.087 19.126 19.000 0.066 0.000 1.129 35 A HN 0.580 nan 8.150 nan 0.000 0.539 36 R N 3.250 123.781 120.500 0.051 0.000 2.399 36 R HA 0.253 4.593 4.340 0.000 0.000 0.324 36 R C -0.423 175.901 176.300 0.039 0.000 1.030 36 R CA -0.059 56.065 56.100 0.041 0.000 0.984 36 R CB 0.057 30.375 30.300 0.030 0.000 0.961 36 R HN 0.453 nan 8.270 nan 0.000 0.433 37 V N 4.003 123.946 119.914 0.049 0.000 3.051 37 V HA 0.079 4.199 4.120 0.000 0.000 0.306 37 V C 0.999 177.109 176.094 0.027 0.000 1.083 37 V CA 0.045 62.375 62.300 0.050 0.000 1.104 37 V CB 1.454 33.330 31.823 0.087 0.000 1.027 37 V HN 0.907 nan 8.190 nan 0.000 0.483 38 E N 1.063 121.271 120.200 0.014 0.000 4.072 38 E HA 0.353 4.703 4.350 0.000 0.000 0.247 38 E C 0.154 176.771 176.600 0.029 0.000 1.033 38 E CA -0.700 55.710 56.400 0.017 0.000 1.019 38 E CB 0.591 30.297 29.700 0.011 0.000 2.662 38 E HN 0.645 nan 8.360 nan 0.000 0.514 39 K N -0.033 120.404 120.400 0.061 0.000 2.181 39 K HA 0.330 4.650 4.320 0.000 0.000 0.239 39 K C -0.899 175.773 176.600 0.120 0.000 1.073 39 K CA 0.085 56.453 56.287 0.136 0.000 0.839 39 K CB 0.765 33.444 32.500 0.298 0.000 1.116 39 K HN 0.136 nan 8.250 nan 0.000 0.518 40 V N 1.051 121.091 119.914 0.210 0.000 3.099 40 V HA 0.025 4.145 4.120 0.000 0.000 0.249 40 V C -2.070 174.118 176.094 0.157 0.000 1.451 40 V CA -0.428 61.949 62.300 0.129 0.000 0.923 40 V CB 1.150 32.860 31.823 -0.187 0.000 1.099 40 V HN 0.754 nan 8.190 nan 0.000 0.486 41 E N 4.663 125.059 120.200 0.327 0.000 2.070 41 E HA 0.296 4.646 4.350 0.000 0.000 0.261 41 E C -0.225 176.440 176.600 0.109 0.000 0.926 41 E CA -0.211 56.267 56.400 0.130 0.000 0.760 41 E CB 1.574 31.261 29.700 -0.022 0.000 1.133 41 E HN 0.708 nan 8.360 nan 0.000 0.420 42 E N 4.039 124.265 120.200 0.045 0.000 1.892 42 E HA 0.033 4.383 4.350 0.000 0.000 0.271 42 E C -0.161 176.413 176.600 -0.044 0.000 1.146 42 E CA -0.261 56.161 56.400 0.037 0.000 1.096 42 E CB 0.095 29.831 29.700 0.060 0.000 1.155 42 E HN 0.431 nan 8.360 nan 0.000 0.458 43 L N 3.286 124.467 121.223 -0.071 0.000 2.798 43 L HA 0.147 4.487 4.340 0.000 0.000 0.254 43 L C 1.425 178.150 176.870 -0.241 0.000 1.176 43 L CA 0.756 55.520 54.840 -0.125 0.000 0.991 43 L CB -0.962 41.031 42.059 -0.112 0.000 1.225 43 L HN 0.696 nan 8.230 nan 0.000 0.420 44 G N -0.078 108.440 108.800 -0.469 0.000 2.660 44 G HA2 -0.378 3.582 3.960 0.000 0.000 0.338 44 G HA3 -0.378 3.582 3.960 0.000 0.000 0.338 44 G C 0.170 174.690 174.900 -0.633 0.000 1.336 44 G CA 0.611 45.177 45.100 -0.890 0.000 0.990 44 G HN 0.352 nan 8.290 nan 0.000 0.537 45 L N 0.671 121.791 121.223 -0.171 0.000 2.399 45 L HA 0.794 5.134 4.340 0.000 0.000 0.266 45 L C 0.567 177.391 176.870 -0.076 0.000 1.114 45 L CA -0.756 54.084 54.840 0.001 0.000 0.804 45 L CB 0.995 43.124 42.059 0.117 0.000 1.146 45 L HN 0.840 nan 8.230 nan 0.000 0.451 46 R N 4.272 124.719 120.500 -0.088 0.000 2.725 46 R HA 0.205 4.545 4.340 0.000 0.000 0.276 46 R C -1.171 175.032 176.300 -0.162 0.000 1.189 46 R CA -0.700 55.283 56.100 -0.195 0.000 1.083 46 R CB 1.171 31.228 30.300 -0.404 0.000 1.262 46 R HN 0.838 nan 8.270 nan 0.000 0.415 47 R N 3.289 123.728 120.500 -0.102 0.000 2.697 47 R HA 0.111 4.451 4.340 0.000 0.000 0.265 47 R C -0.070 176.166 176.300 -0.105 0.000 1.009 47 R CA 0.410 56.469 56.100 -0.068 0.000 1.099 47 R CB 0.453 30.724 30.300 -0.049 0.000 0.965 47 R HN 0.449 nan 8.270 nan 0.000 0.428 48 L N 1.853 123.030 121.223 -0.078 0.000 2.440 48 L HA 0.426 4.766 4.340 0.000 0.000 0.262 48 L C 1.035 177.846 176.870 -0.098 0.000 1.072 48 L CA -0.517 54.250 54.840 -0.122 0.000 0.798 48 L CB 1.089 43.035 42.059 -0.188 0.000 1.307 48 L HN 0.724 nan 8.230 nan 0.000 0.475 49 A N -0.287 122.470 122.820 -0.105 0.000 2.238 49 A HA 0.212 4.532 4.320 0.000 0.000 0.210 49 A C -0.157 177.517 177.584 0.150 0.000 1.179 49 A CA 0.442 52.502 52.037 0.039 0.000 0.827 49 A CB -0.180 18.892 19.000 0.120 0.000 0.856 49 A HN 0.663 nan 8.150 nan 0.000 0.488 50 Y N -3.388 116.935 120.300 0.040 0.000 2.521 50 Y HA 0.567 5.117 4.550 0.000 0.000 0.332 50 Y C -3.196 172.731 175.900 0.045 0.000 1.121 50 Y CA -3.127 54.995 58.100 0.036 0.000 1.037 50 Y CB 0.378 38.858 38.460 0.033 0.000 1.330 50 Y HN -0.082 nan 8.280 nan 0.000 0.452 51 P HA 0.044 nan 4.420 nan 0.000 0.256 51 P C -0.260 177.107 177.300 0.111 0.000 1.189 51 P CA 0.733 63.883 63.100 0.085 0.000 0.808 51 P CB 0.509 32.265 31.700 0.093 0.000 0.793 52 I N 3.086 123.663 120.570 0.013 0.000 2.269 52 I HA 0.224 4.394 4.170 0.000 0.000 0.293 52 I C 0.765 176.909 176.117 0.044 0.000 1.106 52 I CA -0.153 61.174 61.300 0.045 0.000 1.248 52 I CB -0.006 37.977 38.000 -0.029 0.000 1.444 52 I HN 0.516 nan 8.210 nan 0.000 0.497 53 A N 5.282 128.138 122.820 0.061 0.000 3.243 53 A HA -0.204 4.116 4.320 0.000 0.000 0.260 53 A C 1.185 178.791 177.584 0.036 0.000 1.365 53 A CA 0.815 52.877 52.037 0.041 0.000 0.771 53 A CB -1.656 17.360 19.000 0.026 0.000 1.025 53 A HN 0.854 nan 8.150 nan 0.000 0.527 54 K N -0.740 119.687 120.400 0.045 0.000 3.517 54 K HA -0.225 4.095 4.320 0.000 0.000 0.320 54 K C -0.028 176.592 176.600 0.034 0.000 0.769 54 K CA 2.243 58.553 56.287 0.038 0.000 1.397 54 K CB -1.290 31.227 32.500 0.028 0.000 1.376 54 K HN 1.026 nan 8.250 nan 0.000 0.456 55 D N 0.486 120.904 120.400 0.031 0.000 2.317 55 D HA 0.088 4.728 4.640 0.000 0.000 0.252 55 D C -1.825 174.491 176.300 0.026 0.000 1.174 55 D CA -1.472 52.545 54.000 0.028 0.000 0.866 55 D CB 0.984 41.802 40.800 0.029 0.000 1.127 55 D HN 0.093 nan 8.370 nan 0.000 0.467 56 P HA -0.052 nan 4.420 nan 0.000 0.263 56 P C -0.609 176.697 177.300 0.009 0.000 1.386 56 P CA 0.425 63.533 63.100 0.015 0.000 0.797 56 P CB -0.001 31.709 31.700 0.018 0.000 1.381 57 Q N -2.672 117.144 119.800 0.026 0.000 2.702 57 Q HA 0.693 5.033 4.340 0.000 0.000 0.289 57 Q C -1.235 174.830 176.000 0.109 0.000 0.923 57 Q CA -1.193 54.640 55.803 0.049 0.000 0.787 57 Q CB 0.801 29.563 28.738 0.039 0.000 1.476 57 Q HN -0.052 nan 8.270 nan 0.000 0.402 58 G N -0.165 108.759 108.800 0.208 0.000 2.695 58 G HA2 0.488 4.448 3.960 0.000 0.000 0.290 58 G HA3 0.488 4.448 3.960 0.000 0.000 0.290 58 G C -2.408 172.745 174.900 0.421 0.000 1.410 58 G CA -0.768 44.502 45.100 0.283 0.000 0.844 58 G HN 0.484 nan 8.290 nan 0.000 0.478 59 Y N 1.076 121.494 120.300 0.197 0.000 2.454 59 Y HA 0.612 5.162 4.550 0.000 0.000 0.345 59 Y C -0.811 175.213 175.900 0.206 0.000 0.970 59 Y CA -0.889 57.337 58.100 0.210 0.000 1.204 59 Y CB 0.258 38.776 38.460 0.097 0.000 1.122 59 Y HN 0.241 nan 8.280 nan 0.000 0.514 60 F N 5.967 125.795 119.950 -0.204 0.000 2.394 60 F HA 0.449 4.976 4.527 0.000 0.000 0.340 60 F C -0.460 175.294 175.800 -0.076 0.000 1.105 60 F CA -0.504 57.445 58.000 -0.085 0.000 1.124 60 F CB 0.765 39.722 39.000 -0.071 0.000 1.145 60 F HN 0.334 nan 8.300 nan 0.000 0.505 61 L N 0.973 122.333 121.223 0.229 0.000 2.305 61 L HA 0.648 4.988 4.340 0.000 0.000 0.261 61 L C -1.638 175.527 176.870 0.493 0.000 1.100 61 L CA -0.992 54.054 54.840 0.343 0.000 1.073 61 L CB 1.230 43.577 42.059 0.481 0.000 1.656 61 L HN 0.670 nan 8.230 nan 0.000 0.536 62 W N 0.471 121.985 121.300 0.357 0.000 4.530 62 W HA 0.240 4.900 4.660 0.000 0.000 0.248 62 W C -2.242 174.539 176.519 0.437 0.000 1.331 62 W CA -0.624 56.901 57.345 0.300 0.000 1.543 62 W CB -0.266 29.292 29.460 0.163 0.000 0.918 62 W HN 0.282 nan 8.180 nan 0.000 0.438 63 Y N 5.524 125.655 120.300 -0.282 0.000 2.712 63 Y HA 0.231 4.781 4.550 0.000 0.000 0.328 63 Y C 0.829 176.375 175.900 -0.590 0.000 0.995 63 Y CA -1.281 56.633 58.100 -0.310 0.000 1.283 63 Y CB 1.218 39.601 38.460 -0.128 0.000 1.092 63 Y HN 0.275 nan 8.280 nan 0.000 0.519 64 Q N 4.125 123.414 119.800 -0.851 0.000 2.274 64 Q HA 0.295 4.635 4.340 0.000 0.000 0.280 64 Q C -0.576 175.283 176.000 -0.236 0.000 1.047 64 Q CA 0.003 55.398 55.803 -0.679 0.000 0.907 64 Q CB 0.833 29.175 28.738 -0.659 0.000 1.171 64 Q HN 0.674 nan 8.270 nan 0.000 0.381 65 V N 0.508 120.342 119.914 -0.133 0.000 3.084 65 V HA 0.680 4.800 4.120 0.000 0.000 0.311 65 V C -1.287 174.799 176.094 -0.013 0.000 1.311 65 V CA -0.927 61.353 62.300 -0.034 0.000 1.062 65 V CB 2.056 33.886 31.823 0.011 0.000 1.113 65 V HN 0.875 nan 8.190 nan 0.000 0.468 66 E N 1.286 121.497 120.200 0.019 0.000 2.317 66 E HA 0.609 4.959 4.350 0.000 0.000 0.270 66 E C -1.276 175.362 176.600 0.063 0.000 0.899 66 E CA -0.568 55.838 56.400 0.010 0.000 0.814 66 E CB 1.715 31.404 29.700 -0.018 0.000 1.296 66 E HN 0.941 nan 8.360 nan 0.000 0.404 67 M N 2.011 121.690 119.600 0.131 0.000 2.704 67 M HA 0.690 5.170 4.480 0.000 0.000 0.284 67 M C -2.841 173.557 176.300 0.163 0.000 1.275 67 M CA -2.313 53.071 55.300 0.140 0.000 0.811 67 M CB 2.514 35.203 32.600 0.147 0.000 1.741 67 M HN 0.017 nan 8.290 nan 0.000 0.458 68 P HA 0.092 nan 4.420 nan 0.000 0.282 68 P C 0.141 177.522 177.300 0.135 0.000 1.274 68 P CA 0.074 63.238 63.100 0.107 0.000 0.770 68 P CB 0.666 32.408 31.700 0.070 0.000 0.867 69 E N 5.524 125.826 120.200 0.170 0.000 2.110 69 E HA -0.327 4.023 4.350 0.000 0.000 0.225 69 E C 1.062 177.704 176.600 0.069 0.000 1.063 69 E CA 2.307 58.813 56.400 0.176 0.000 0.906 69 E CB -1.814 27.982 29.700 0.161 0.000 0.795 69 E HN 0.577 nan 8.360 nan 0.000 0.479 70 D N 1.229 121.663 120.400 0.056 0.000 2.244 70 D HA -0.256 4.384 4.640 0.000 0.000 0.197 70 D C 1.912 178.232 176.300 0.033 0.000 1.006 70 D CA 1.704 55.724 54.000 0.034 0.000 0.888 70 D CB -0.612 40.208 40.800 0.032 0.000 0.912 70 D HN 0.339 nan 8.370 nan 0.000 0.452 71 R N -0.016 120.518 120.500 0.056 0.000 2.246 71 R HA 0.112 4.452 4.340 0.000 0.000 0.199 71 R C 2.457 178.774 176.300 0.027 0.000 0.984 71 R CA 0.165 56.328 56.100 0.105 0.000 1.015 71 R CB -0.004 30.404 30.300 0.180 0.000 0.930 71 R HN 0.089 nan 8.270 nan 0.000 0.475 72 V N 2.088 121.957 119.914 -0.074 0.000 2.250 72 V HA -0.355 3.765 4.120 0.000 0.000 0.250 72 V C 1.607 177.548 176.094 -0.256 0.000 1.060 72 V CA 2.069 64.211 62.300 -0.262 0.000 1.030 72 V CB -0.280 31.218 31.823 -0.542 0.000 0.643 72 V HN 0.394 nan 8.190 nan 0.000 0.445 73 N N -0.089 118.504 118.700 -0.178 0.000 2.188 73 N HA -0.130 4.610 4.740 0.000 0.000 0.184 73 N C 1.506 176.936 175.510 -0.133 0.000 1.018 73 N CA 1.700 54.660 53.050 -0.149 0.000 0.858 73 N CB -0.473 37.958 38.487 -0.095 0.000 0.989 73 N HN 0.610 nan 8.380 nan 0.000 0.426 74 D N 0.955 121.310 120.400 -0.076 0.000 2.378 74 D HA -0.078 4.562 4.640 0.000 0.000 0.222 74 D C 1.861 178.002 176.300 -0.264 0.000 0.980 74 D CA 0.191 54.180 54.000 -0.018 0.000 0.907 74 D CB 0.388 41.303 40.800 0.191 0.000 0.899 74 D HN 0.303 nan 8.370 nan 0.000 0.527 75 L N 0.295 121.218 121.223 -0.499 0.000 2.265 75 L HA 0.096 4.436 4.340 0.000 0.000 0.195 75 L C 2.329 178.928 176.870 -0.452 0.000 1.083 75 L CA 0.739 55.072 54.840 -0.844 0.000 0.798 75 L CB -0.231 41.374 42.059 -0.756 0.000 0.989 75 L HN -0.116 nan 8.230 nan 0.000 0.472 76 A N 0.267 122.892 122.820 -0.325 0.000 2.042 76 A HA -0.303 4.017 4.320 0.000 0.000 0.222 76 A C 2.432 179.905 177.584 -0.185 0.000 1.167 76 A CA 2.193 54.090 52.037 -0.235 0.000 0.649 76 A CB -0.800 18.080 19.000 -0.201 0.000 0.809 76 A HN 0.553 nan 8.150 nan 0.000 0.457 77 R N -0.915 119.480 120.500 -0.175 0.000 2.100 77 R HA -0.055 4.285 4.340 0.000 0.000 0.220 77 R C 1.989 178.219 176.300 -0.116 0.000 1.091 77 R CA 0.984 57.013 56.100 -0.118 0.000 0.986 77 R CB -0.221 30.027 30.300 -0.085 0.000 0.888 77 R HN 0.557 nan 8.270 nan 0.000 0.444 78 E N 1.126 121.226 120.200 -0.167 0.000 2.023 78 E HA -0.192 4.158 4.350 0.000 0.000 0.196 78 E C 2.071 178.600 176.600 -0.118 0.000 1.003 78 E CA 1.366 57.686 56.400 -0.133 0.000 0.809 78 E CB -0.265 29.297 29.700 -0.231 0.000 0.755 78 E HN 0.354 nan 8.360 nan 0.000 0.449 79 L N 0.319 121.443 121.223 -0.165 0.000 2.263 79 L HA -0.192 4.148 4.340 0.000 0.000 0.216 79 L C 2.537 179.346 176.870 -0.102 0.000 1.111 79 L CA 1.029 55.786 54.840 -0.138 0.000 0.773 79 L CB -0.477 41.476 42.059 -0.177 0.000 0.906 79 L HN 0.040 nan 8.230 nan 0.000 0.439 80 R N 0.045 120.489 120.500 -0.094 0.000 2.148 80 R HA -0.030 4.310 4.340 0.000 0.000 0.223 80 R C 2.185 178.455 176.300 -0.051 0.000 1.088 80 R CA 0.753 56.811 56.100 -0.070 0.000 0.985 80 R CB -0.269 29.991 30.300 -0.066 0.000 0.880 80 R HN 0.323 nan 8.270 nan 0.000 0.451 81 I N 1.369 121.911 120.570 -0.046 0.000 2.077 81 I HA -0.351 3.819 4.170 0.000 0.000 0.231 81 I C 0.932 177.032 176.117 -0.028 0.000 1.011 81 I CA 1.343 62.625 61.300 -0.031 0.000 1.304 81 I CB -0.604 37.382 38.000 -0.023 0.000 1.019 81 I HN 0.160 nan 8.210 nan 0.000 0.388 82 R N 1.800 122.282 120.500 -0.029 0.000 2.651 82 R HA -0.159 4.181 4.340 0.000 0.000 0.269 82 R C 0.487 176.772 176.300 -0.025 0.000 0.979 82 R CA 0.586 56.670 56.100 -0.026 0.000 1.096 82 R CB -0.077 30.205 30.300 -0.029 0.000 0.927 82 R HN 0.403 nan 8.270 nan 0.000 0.430 83 D N 0.372 120.759 120.400 -0.021 0.000 2.301 83 D HA -0.037 4.603 4.640 0.000 0.000 0.206 83 D C 0.830 177.118 176.300 -0.020 0.000 0.979 83 D CA 0.752 54.742 54.000 -0.018 0.000 0.874 83 D CB -0.033 40.759 40.800 -0.013 0.000 0.968 83 D HN 0.413 nan 8.370 nan 0.000 0.510 84 N N 0.759 119.445 118.700 -0.024 0.000 2.521 84 N HA -0.010 4.730 4.740 0.000 0.000 0.188 84 N C 0.033 175.526 175.510 -0.029 0.000 1.146 84 N CA 0.216 53.250 53.050 -0.026 0.000 0.893 84 N CB 0.927 39.394 38.487 -0.034 0.000 0.975 84 N HN 0.128 nan 8.380 nan 0.000 0.451 85 V N -0.854 119.040 119.914 -0.033 0.000 2.257 85 V HA 0.392 4.512 4.120 0.000 0.000 0.269 85 V C 0.925 176.992 176.094 -0.045 0.000 1.040 85 V CA -0.760 61.514 62.300 -0.044 0.000 0.813 85 V CB 0.853 32.644 31.823 -0.055 0.000 1.065 85 V HN -0.088 nan 8.190 nan 0.000 0.457 86 R N 1.953 122.426 120.500 -0.045 0.000 2.299 86 R HA 0.351 4.691 4.340 0.000 0.000 0.197 86 R C 0.404 176.677 176.300 -0.044 0.000 0.971 86 R CA 0.191 56.270 56.100 -0.036 0.000 1.030 86 R CB 0.220 30.505 30.300 -0.025 0.000 0.932 86 R HN 0.582 nan 8.270 nan 0.000 0.477 87 R N -0.655 119.802 120.500 -0.072 0.000 2.728 87 R HA 0.409 4.749 4.340 0.000 0.000 0.274 87 R C -1.793 174.450 176.300 -0.094 0.000 1.032 87 R CA -0.688 55.369 56.100 -0.073 0.000 0.866 87 R CB 2.276 32.522 30.300 -0.089 0.000 1.263 87 R HN -0.159 nan 8.270 nan 0.000 0.475 88 V N 1.958 121.825 119.914 -0.079 0.000 2.882 88 V HA 0.478 4.599 4.120 0.000 0.000 0.295 88 V C -1.026 175.029 176.094 -0.066 0.000 1.273 88 V CA -0.639 61.607 62.300 -0.090 0.000 0.949 88 V CB 2.424 34.184 31.823 -0.104 0.000 1.071 88 V HN 0.754 nan 8.190 nan 0.000 0.432 89 M N 5.535 125.102 119.600 -0.055 0.000 2.224 89 M HA 0.775 5.255 4.480 0.000 0.000 0.281 89 M C -2.167 174.115 176.300 -0.030 0.000 1.025 89 M CA -0.357 54.928 55.300 -0.026 0.000 0.954 89 M CB 1.909 34.519 32.600 0.018 0.000 1.639 89 M HN 0.458 nan 8.290 nan 0.000 0.461 90 V N 4.695 124.578 119.914 -0.051 0.000 2.815 90 V HA 0.867 4.987 4.120 0.000 0.000 0.314 90 V C -0.738 175.354 176.094 -0.004 0.000 1.064 90 V CA -0.644 61.620 62.300 -0.061 0.000 0.952 90 V CB 2.121 33.850 31.823 -0.156 0.000 1.020 90 V HN 0.730 nan 8.190 nan 0.000 0.439 91 V N 2.072 122.024 119.914 0.064 0.000 3.077 91 V HA 0.340 4.460 4.120 0.000 0.000 0.299 91 V C -0.489 175.748 176.094 0.238 0.000 1.276 91 V CA -1.310 61.066 62.300 0.126 0.000 0.993 91 V CB 2.421 34.311 31.823 0.111 0.000 1.076 91 V HN 0.854 nan 8.190 nan 0.000 0.434 92 K N 1.612 122.165 120.400 0.255 0.000 2.448 92 K HA 0.310 4.630 4.320 0.000 0.000 0.278 92 K C 0.306 176.947 176.600 0.068 0.000 1.009 92 K CA -0.018 56.376 56.287 0.179 0.000 0.995 92 K CB 0.528 33.092 32.500 0.107 0.000 0.917 92 K HN 0.667 nan 8.250 nan 0.000 0.481 93 S N 2.096 117.786 115.700 -0.017 0.000 2.584 93 S HA 0.067 4.537 4.470 0.000 0.000 0.270 93 S C 0.036 174.648 174.600 0.021 0.000 1.346 93 S CA -0.349 57.862 58.200 0.018 0.000 1.018 93 S CB 0.719 63.909 63.200 -0.017 0.000 0.899 93 S HN 0.431 nan 8.310 nan 0.000 0.542 94 Q N 0.145 119.978 119.800 0.054 0.000 2.615 94 Q HA 0.394 4.734 4.340 0.000 0.000 0.298 94 Q C -1.143 174.894 176.000 0.061 0.000 1.023 94 Q CA -0.771 55.060 55.803 0.047 0.000 0.768 94 Q CB 1.867 30.639 28.738 0.056 0.000 1.500 94 Q HN 0.651 nan 8.270 nan 0.000 0.441 95 E N 1.489 121.724 120.200 0.059 0.000 2.216 95 E HA 0.342 4.693 4.350 0.000 0.000 0.279 95 E C -2.266 174.398 176.600 0.106 0.000 0.997 95 E CA -1.837 54.607 56.400 0.072 0.000 0.817 95 E CB 0.994 30.732 29.700 0.063 0.000 1.096 95 E HN 0.246 nan 8.360 nan 0.000 0.393 96 P HA -0.015 nan 4.420 nan 0.000 0.263 96 P C -1.046 176.359 177.300 0.176 0.000 1.195 96 P CA 0.235 63.404 63.100 0.115 0.000 0.762 96 P CB 0.112 31.852 31.700 0.067 0.000 0.799 97 F N 5.207 125.166 119.950 0.016 0.000 2.550 97 F HA 0.292 4.819 4.527 0.000 0.000 0.312 97 F C -0.235 175.571 175.800 0.010 0.000 1.256 97 F CA -1.424 56.583 58.000 0.013 0.000 1.182 97 F CB -0.397 38.612 39.000 0.014 0.000 1.383 97 F HN 0.062 nan 8.300 nan 0.000 0.541 98 L N 2.126 123.261 121.223 -0.147 0.000 2.565 98 L HA 0.587 4.927 4.340 0.000 0.000 0.275 98 L C 0.370 177.057 176.870 -0.305 0.000 1.137 98 L CA -0.062 54.677 54.840 -0.167 0.000 0.915 98 L CB -0.701 41.303 42.059 -0.091 0.000 1.232 98 L HN 0.354 nan 8.230 nan 0.000 0.473 99 A N 3.778 126.421 122.820 -0.295 0.000 2.304 99 A HA 0.293 4.613 4.320 0.000 0.000 0.271 99 A C 0.814 178.302 177.584 -0.160 0.000 1.091 99 A CA -0.131 51.732 52.037 -0.289 0.000 0.812 99 A CB 0.049 18.929 19.000 -0.199 0.000 1.056 99 A HN 1.045 nan 8.150 nan 0.000 0.489 100 N N -1.232 117.389 118.700 -0.131 0.000 2.648 100 N HA -0.111 4.629 4.740 0.000 0.000 0.265 100 N C -0.174 175.287 175.510 -0.081 0.000 1.100 100 N CA 0.264 53.264 53.050 -0.083 0.000 0.715 100 N CB -0.865 37.586 38.487 -0.060 0.000 0.881 100 N HN 1.229 nan 8.380 nan 0.000 0.548 101 A N 0.000 122.767 122.820 -0.088 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.993 52.037 -0.074 0.000 0.836 101 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486