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 3ce4_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.343 177.300 0.071 0.000 1.155 1 P CA 0.000 63.105 63.100 0.008 0.000 0.800 1 P CB 0.000 31.689 31.700 -0.019 0.000 0.726 2 M N -0.095 119.580 119.600 0.126 0.000 2.378 2 M HA 0.748 5.231 4.480 0.006 0.000 0.289 2 M C -1.882 174.563 176.300 0.242 0.000 1.136 2 M CA -0.725 54.666 55.300 0.152 0.000 0.917 2 M CB 2.901 35.558 32.600 0.095 0.000 1.669 2 M HN 0.276 nan 8.290 nan 0.000 0.461 3 F N 3.735 123.718 119.950 0.055 0.000 2.507 3 F HA 0.837 5.375 4.527 0.018 0.000 0.325 3 F C -1.896 173.941 175.800 0.063 0.000 1.116 3 F CA -1.057 56.968 58.000 0.041 0.000 0.930 3 F CB 1.430 40.419 39.000 -0.019 0.000 1.146 3 F HN 0.646 nan 8.300 nan 0.000 0.447 4 I N 6.887 126.990 120.570 -0.778 0.000 2.498 4 I HA 0.481 4.654 4.170 0.006 0.000 0.290 4 I C -1.299 174.291 176.117 -0.878 0.000 1.032 4 I CA -1.214 59.730 61.300 -0.595 0.000 1.073 4 I CB 2.020 39.858 38.000 -0.271 0.000 1.251 4 I HN 0.432 nan 8.210 nan 0.000 0.426 5 V N 7.230 126.800 119.914 -0.574 0.000 2.444 5 V HA 0.502 4.625 4.120 0.006 0.000 0.294 5 V C -0.877 175.107 176.094 -0.184 0.000 1.022 5 V CA -0.314 61.800 62.300 -0.309 0.000 0.850 5 V CB 1.691 33.496 31.823 -0.031 0.000 0.992 5 V HN 0.720 nan 8.190 nan 0.000 0.426 6 N N 4.241 122.863 118.700 -0.130 0.000 2.408 6 N HA 0.497 5.240 4.740 0.006 0.000 0.280 6 N C -0.763 174.733 175.510 -0.023 0.000 1.002 6 N CA -0.202 52.797 53.050 -0.085 0.000 0.907 6 N CB 2.077 40.519 38.487 -0.075 0.000 1.161 6 N HN 0.748 nan 8.380 nan 0.000 0.488 7 T N 0.068 114.614 114.554 -0.013 0.000 2.894 7 T HA 0.174 4.527 4.350 0.006 0.000 0.309 7 T C 0.471 175.170 174.700 -0.002 0.000 1.208 7 T CA -0.700 61.401 62.100 0.002 0.000 1.016 7 T CB 0.823 69.694 68.868 0.004 0.000 1.192 7 T HN 0.571 nan 8.240 nan 0.000 0.491 8 N N 2.035 120.735 118.700 0.001 0.000 2.463 8 N HA 0.023 4.766 4.740 0.006 0.000 0.181 8 N C 0.569 176.072 175.510 -0.011 0.000 1.078 8 N CA 0.140 53.189 53.050 -0.001 0.000 0.902 8 N CB -0.580 37.910 38.487 0.005 0.000 0.970 8 N HN 0.348 nan 8.380 nan 0.000 0.451 9 V N 3.308 123.210 119.914 -0.020 0.000 2.644 9 V HA 0.033 4.156 4.120 0.006 0.000 0.305 9 V C -1.798 174.281 176.094 -0.026 0.000 1.053 9 V CA -0.746 61.535 62.300 -0.032 0.000 1.186 9 V CB 0.103 31.894 31.823 -0.053 0.000 0.895 9 V HN 0.251 nan 8.190 nan 0.000 0.490 10 P HA 0.095 nan 4.420 nan 0.000 0.272 10 P C 0.730 178.019 177.300 -0.019 0.000 1.223 10 P CA -0.288 62.801 63.100 -0.017 0.000 0.784 10 P CB 0.631 32.321 31.700 -0.016 0.000 0.923 11 R N 2.369 122.865 120.500 -0.006 0.000 2.105 11 R HA -0.158 4.186 4.340 0.006 0.000 0.239 11 R C 2.237 178.533 176.300 -0.006 0.000 1.135 11 R CA 1.944 58.045 56.100 0.001 0.000 0.967 11 R CB -1.804 28.504 30.300 0.013 0.000 0.861 11 R HN 0.694 nan 8.270 nan 0.000 0.442 12 A N -0.610 122.204 122.820 -0.009 0.000 2.070 12 A HA -0.016 4.307 4.320 0.006 0.000 0.220 12 A C 2.205 179.774 177.584 -0.025 0.000 1.159 12 A CA 1.753 53.783 52.037 -0.011 0.000 0.656 12 A CB -0.383 18.612 19.000 -0.009 0.000 0.800 12 A HN 0.529 nan 8.150 nan 0.000 0.453 13 S N -0.694 114.981 115.700 -0.040 0.000 2.593 13 S HA 0.144 4.617 4.470 0.006 0.000 0.217 13 S C 0.406 174.940 174.600 -0.109 0.000 0.966 13 S CA -0.084 58.077 58.200 -0.065 0.000 0.914 13 S CB -0.000 63.160 63.200 -0.067 0.000 0.776 13 S HN 0.230 nan 8.310 nan 0.000 0.523 14 V N 4.687 124.543 119.914 -0.097 0.000 2.427 14 V HA 0.221 4.344 4.120 0.006 0.000 0.268 14 V C -2.247 173.802 176.094 -0.074 0.000 1.046 14 V CA -1.980 60.233 62.300 -0.145 0.000 0.970 14 V CB 0.213 32.005 31.823 -0.051 0.000 1.001 14 V HN 0.140 nan 8.190 nan 0.000 0.476 15 P HA 0.137 nan 4.420 nan 0.000 0.269 15 P C 0.491 177.840 177.300 0.082 0.000 1.209 15 P CA -0.216 62.883 63.100 -0.001 0.000 0.776 15 P CB 0.672 32.375 31.700 0.005 0.000 0.876 16 D N 2.196 122.636 120.400 0.067 0.000 2.158 16 D HA -0.127 4.517 4.640 0.006 0.000 0.197 16 D C 1.884 178.247 176.300 0.105 0.000 0.995 16 D CA 1.865 55.912 54.000 0.077 0.000 0.846 16 D CB -0.581 40.250 40.800 0.051 0.000 0.941 16 D HN 0.586 nan 8.370 nan 0.000 0.456 17 G N -1.022 107.846 108.800 0.114 0.000 3.181 17 G HA2 -0.092 3.872 3.960 0.006 0.000 0.219 17 G HA3 -0.092 3.872 3.960 0.006 0.000 0.219 17 G C 1.016 176.016 174.900 0.166 0.000 1.182 17 G CA -0.407 44.761 45.100 0.113 0.000 0.791 17 G HN 0.097 nan 8.290 nan 0.000 0.537 18 F N 1.246 121.217 119.950 0.035 0.000 2.134 18 F HA 0.047 4.582 4.527 0.014 0.000 0.299 18 F C 2.310 178.144 175.800 0.056 0.000 1.097 18 F CA 0.977 59.003 58.000 0.043 0.000 1.264 18 F CB -0.099 38.930 39.000 0.049 0.000 1.001 18 F HN 0.078 nan 8.300 nan 0.000 0.479 19 L N -1.042 120.205 121.223 0.040 0.000 2.083 19 L HA -0.231 4.113 4.340 0.006 0.000 0.209 19 L C 2.511 179.343 176.870 -0.063 0.000 1.083 19 L CA 1.438 56.248 54.840 -0.051 0.000 0.752 19 L CB -0.933 41.150 42.059 0.041 0.000 0.899 19 L HN 0.052 nan 8.230 nan 0.000 0.433 20 S N -0.652 115.040 115.700 -0.014 0.000 2.383 20 S HA -0.215 4.258 4.470 0.006 0.000 0.227 20 S C 1.877 176.456 174.600 -0.035 0.000 1.026 20 S CA 1.284 59.477 58.200 -0.011 0.000 0.981 20 S CB -0.086 63.123 63.200 0.015 0.000 0.818 20 S HN 0.421 nan 8.310 nan 0.000 0.472 21 E N 0.980 121.153 120.200 -0.045 0.000 2.072 21 E HA -0.097 4.256 4.350 0.006 0.000 0.191 21 E C 1.976 178.497 176.600 -0.132 0.000 0.985 21 E CA 0.793 57.159 56.400 -0.056 0.000 0.801 21 E CB -0.141 29.560 29.700 0.001 0.000 0.750 21 E HN 0.399 nan 8.360 nan 0.000 0.452 22 L N 0.455 121.524 121.223 -0.256 0.000 2.012 22 L HA -0.204 4.140 4.340 0.006 0.000 0.210 22 L C 2.662 179.433 176.870 -0.165 0.000 1.073 22 L CA 1.686 56.352 54.840 -0.290 0.000 0.748 22 L CB -0.610 41.226 42.059 -0.371 0.000 0.891 22 L HN 0.241 nan 8.230 nan 0.000 0.431 23 T N -1.224 113.268 114.554 -0.103 0.000 2.652 23 T HA -0.275 4.079 4.350 0.006 0.000 0.267 23 T C 1.857 176.531 174.700 -0.044 0.000 1.039 23 T CA 1.439 63.509 62.100 -0.050 0.000 1.153 23 T CB -0.231 68.624 68.868 -0.021 0.000 0.863 23 T HN 0.306 nan 8.240 nan 0.000 0.428 24 Q N 0.558 120.334 119.800 -0.041 0.000 2.050 24 Q HA -0.145 4.198 4.340 0.006 0.000 0.202 24 Q C 2.335 178.314 176.000 -0.034 0.000 0.980 24 Q CA 1.415 57.202 55.803 -0.026 0.000 0.840 24 Q CB -0.213 28.514 28.738 -0.017 0.000 0.898 24 Q HN 0.475 nan 8.270 nan 0.000 0.424 25 Q N 0.171 119.937 119.800 -0.056 0.000 2.119 25 Q HA -0.062 4.282 4.340 0.006 0.000 0.201 25 Q C 2.369 178.332 176.000 -0.060 0.000 0.972 25 Q CA 0.883 56.653 55.803 -0.055 0.000 0.847 25 Q CB -0.199 28.494 28.738 -0.075 0.000 0.903 25 Q HN 0.408 nan 8.270 nan 0.000 0.433 26 L N 0.022 121.185 121.223 -0.099 0.000 2.093 26 L HA -0.119 4.224 4.340 0.006 0.000 0.208 26 L C 2.454 179.295 176.870 -0.047 0.000 1.085 26 L CA 0.878 55.655 54.840 -0.106 0.000 0.755 26 L CB -0.559 41.410 42.059 -0.148 0.000 0.904 26 L HN 0.109 nan 8.230 nan 0.000 0.435 27 A N -0.573 122.230 122.820 -0.029 0.000 1.877 27 A HA -0.285 4.038 4.320 0.006 0.000 0.216 27 A C 2.280 179.865 177.584 0.003 0.000 1.186 27 A CA 2.097 54.131 52.037 -0.006 0.000 0.620 27 A CB -0.801 18.201 19.000 0.004 0.000 0.822 27 A HN 0.361 nan 8.150 nan 0.000 0.443 28 Q N -0.744 119.058 119.800 0.002 0.000 2.050 28 Q HA -0.109 4.235 4.340 0.006 0.000 0.202 28 Q C 2.443 178.462 176.000 0.031 0.000 0.980 28 Q CA 2.126 57.935 55.803 0.011 0.000 0.840 28 Q CB -0.952 27.789 28.738 0.005 0.000 0.898 28 Q HN 0.955 nan 8.270 nan 0.000 0.424 29 A N 0.223 123.075 122.820 0.053 0.000 1.898 29 A HA -0.126 4.197 4.320 0.006 0.000 0.216 29 A C 2.422 180.139 177.584 0.220 0.000 1.181 29 A CA 2.292 54.413 52.037 0.140 0.000 0.620 29 A CB -0.980 18.146 19.000 0.210 0.000 0.819 29 A HN 0.788 nan 8.150 nan 0.000 0.442 30 T N -4.797 109.844 114.554 0.145 0.000 3.057 30 T HA 0.375 4.728 4.350 0.006 0.000 0.254 30 T C 1.517 176.247 174.700 0.051 0.000 1.094 30 T CA 1.149 63.328 62.100 0.132 0.000 1.088 30 T CB -0.023 68.853 68.868 0.013 0.000 0.934 30 T HN 1.696 nan 8.240 nan 0.000 0.497 31 G N 1.825 110.640 108.800 0.025 0.000 2.168 31 G HA2 -0.246 3.718 3.960 0.006 0.000 0.263 31 G HA3 -0.246 3.718 3.960 0.006 0.000 0.263 31 G C 0.067 174.950 174.900 -0.028 0.000 0.977 31 G CA 0.211 45.310 45.100 -0.003 0.000 0.659 31 G HN 0.611 nan 8.290 nan 0.000 0.533 32 K N 0.772 121.148 120.400 -0.039 0.000 2.185 32 K HA 0.403 4.727 4.320 0.006 0.000 0.271 32 K C -2.345 174.253 176.600 -0.004 0.000 1.013 32 K CA -1.840 54.403 56.287 -0.074 0.000 0.943 32 K CB 0.754 33.190 32.500 -0.107 0.000 0.998 32 K HN 0.063 nan 8.250 nan 0.000 0.468 33 P HA 0.069 nan 4.420 nan 0.000 0.269 33 P C -1.980 175.401 177.300 0.136 0.000 1.209 33 P CA -1.139 62.032 63.100 0.119 0.000 0.776 33 P CB 0.086 31.917 31.700 0.218 0.000 0.876 34 P HA -0.169 nan 4.420 nan 0.000 0.219 34 P C 1.214 178.540 177.300 0.045 0.000 1.146 34 P CA 1.399 64.529 63.100 0.049 0.000 0.808 34 P CB -0.061 31.655 31.700 0.026 0.000 0.779 35 Q N -2.012 117.805 119.800 0.028 0.000 2.226 35 Q HA -0.153 4.190 4.340 0.006 0.000 0.204 35 Q C 1.372 177.282 176.000 -0.150 0.000 0.975 35 Q CA 1.409 57.166 55.803 -0.077 0.000 0.866 35 Q CB -0.781 27.863 28.738 -0.156 0.000 0.915 35 Q HN 0.428 nan 8.270 nan 0.000 0.440 36 Y N -0.688 119.589 120.300 -0.038 0.000 2.500 36 Y HA 0.092 4.640 4.550 -0.002 0.000 0.270 36 Y C 0.219 176.092 175.900 -0.045 0.000 1.134 36 Y CA -0.494 57.561 58.100 -0.075 0.000 1.293 36 Y CB 0.634 39.007 38.460 -0.145 0.000 1.063 36 Y HN -0.006 nan 8.280 nan 0.000 0.534 37 I N 1.290 121.925 120.570 0.109 0.000 2.471 37 I HA 0.215 4.389 4.170 0.006 0.000 0.286 37 I C 0.476 176.633 176.117 0.068 0.000 1.079 37 I CA -0.642 60.701 61.300 0.072 0.000 1.398 37 I CB -0.146 37.878 38.000 0.040 0.000 1.403 37 I HN -0.038 nan 8.210 nan 0.000 0.530 38 A N 7.141 130.011 122.820 0.082 0.000 2.317 38 A HA 0.790 5.113 4.320 0.006 0.000 0.327 38 A C -0.486 177.165 177.584 0.112 0.000 1.178 38 A CA -0.457 51.630 52.037 0.082 0.000 0.817 38 A CB 1.317 20.365 19.000 0.079 0.000 1.189 38 A HN 0.470 nan 8.150 nan 0.000 0.489 39 V N 2.310 122.289 119.914 0.109 0.000 2.925 39 V HA 0.532 4.656 4.120 0.006 0.000 0.311 39 V C -0.618 175.581 176.094 0.175 0.000 1.104 39 V CA -0.492 61.903 62.300 0.159 0.000 0.954 39 V CB 2.013 33.911 31.823 0.125 0.000 1.022 39 V HN 1.033 nan 8.190 nan 0.000 0.427 40 H N 2.024 121.110 119.070 0.026 0.000 3.017 40 H HA 0.717 5.275 4.556 0.004 0.000 0.340 40 H C -2.143 173.183 175.328 -0.004 0.000 1.014 40 H CA -0.458 55.591 56.048 0.002 0.000 1.341 40 H CB 2.129 31.876 29.762 -0.026 0.000 1.739 40 H HN 0.478 nan 8.280 nan 0.000 0.506 41 V N 5.960 125.967 119.914 0.155 0.000 2.540 41 V HA 0.287 4.411 4.120 0.006 0.000 0.302 41 V C -0.423 175.677 176.094 0.011 0.000 1.035 41 V CA -0.734 61.606 62.300 0.066 0.000 0.873 41 V CB 1.744 33.705 31.823 0.230 0.000 0.992 41 V HN 0.544 nan 8.190 nan 0.000 0.428 42 V N 6.814 126.680 119.914 -0.080 0.000 2.327 42 V HA 0.377 4.501 4.120 0.006 0.000 0.272 42 V C -2.219 173.861 176.094 -0.023 0.000 1.019 42 V CA -1.270 60.989 62.300 -0.068 0.000 0.814 42 V CB 1.320 33.046 31.823 -0.162 0.000 1.040 42 V HN 0.709 nan 8.190 nan 0.000 0.440 43 P HA 0.403 nan 4.420 nan 0.000 0.284 43 P C -0.197 177.105 177.300 0.003 0.000 1.292 43 P CA -0.035 63.068 63.100 0.005 0.000 0.800 43 P CB 0.856 32.562 31.700 0.011 0.000 1.188 44 D N -3.227 117.173 120.400 -0.000 0.000 3.041 44 D HA -0.106 4.537 4.640 0.006 0.000 0.220 44 D C -0.118 176.184 176.300 0.003 0.000 1.157 44 D CA 0.986 54.987 54.000 0.002 0.000 0.876 44 D CB -0.879 39.924 40.800 0.005 0.000 1.107 44 D HN 0.404 nan 8.370 nan 0.000 0.422 45 Q N -0.113 119.688 119.800 0.002 0.000 2.340 45 Q HA 0.353 4.697 4.340 0.006 0.000 0.249 45 Q C 0.903 176.908 176.000 0.008 0.000 0.957 45 Q CA -0.100 55.706 55.803 0.004 0.000 0.882 45 Q CB 0.837 29.576 28.738 0.001 0.000 1.235 45 Q HN 0.362 nan 8.270 nan 0.000 0.439 46 L N 4.366 125.595 121.223 0.010 0.000 2.334 46 L HA 0.338 4.681 4.340 0.006 0.000 0.286 46 L C 0.122 177.003 176.870 0.018 0.000 1.108 46 L CA -0.071 54.777 54.840 0.013 0.000 0.875 46 L CB -0.537 41.529 42.059 0.011 0.000 1.246 46 L HN 0.476 nan 8.230 nan 0.000 0.439 47 M N 1.992 121.607 119.600 0.025 0.000 2.618 47 M HA 0.968 5.451 4.480 0.006 0.000 0.281 47 M C -1.148 175.182 176.300 0.050 0.000 1.267 47 M CA -0.692 54.631 55.300 0.039 0.000 0.845 47 M CB 2.579 35.208 32.600 0.048 0.000 1.732 47 M HN 0.243 nan 8.290 nan 0.000 0.461 48 A N 1.042 123.901 122.820 0.065 0.000 2.539 48 A HA 0.910 5.233 4.320 0.006 0.000 0.296 48 A C -2.254 175.412 177.584 0.135 0.000 1.073 48 A CA -0.533 51.556 52.037 0.086 0.000 0.700 48 A CB 1.860 20.893 19.000 0.054 0.000 1.296 48 A HN 0.823 nan 8.150 nan 0.000 0.405 49 F N 1.200 121.142 119.950 -0.014 0.000 2.539 49 F HA 0.549 5.079 4.527 0.005 0.000 0.328 49 F C 0.962 176.751 175.800 -0.018 0.000 1.148 49 F CA 0.315 58.299 58.000 -0.027 0.000 0.940 49 F CB 1.842 40.790 39.000 -0.087 0.000 1.194 49 F HN 1.564 nan 8.300 nan 0.000 0.438 50 G N 3.255 112.109 108.800 0.091 0.000 2.225 50 G HA2 0.035 3.999 3.960 0.006 0.000 0.267 50 G HA3 0.035 3.999 3.960 0.006 0.000 0.267 50 G C 1.142 176.090 174.900 0.080 0.000 1.024 50 G CA 0.769 45.934 45.100 0.109 0.000 0.784 50 G HN 2.235 nan 8.290 nan 0.000 0.507 51 G N -1.983 106.852 108.800 0.058 0.000 2.179 51 G HA2 0.021 3.984 3.960 0.006 0.000 0.260 51 G HA3 0.021 3.984 3.960 0.006 0.000 0.260 51 G C 0.562 175.491 174.900 0.049 0.000 0.977 51 G CA 1.414 46.540 45.100 0.043 0.000 0.641 51 G HN 2.218 nan 8.290 nan 0.000 0.533 52 S N -0.100 115.643 115.700 0.071 0.000 2.525 52 S HA 0.651 5.124 4.470 0.006 0.000 0.290 52 S C 1.281 175.915 174.600 0.055 0.000 1.152 52 S CA 0.728 58.961 58.200 0.055 0.000 1.072 52 S CB 1.518 64.748 63.200 0.049 0.000 1.027 52 S HN 1.296 nan 8.310 nan 0.000 0.500 53 S N 2.629 118.348 115.700 0.033 0.000 2.597 53 S HA 0.257 4.730 4.470 0.006 0.000 0.224 53 S C 0.238 174.844 174.600 0.011 0.000 0.955 53 S CA -0.514 57.702 58.200 0.026 0.000 0.933 53 S CB -0.199 63.012 63.200 0.018 0.000 0.788 53 S HN 0.700 nan 8.310 nan 0.000 0.488 54 E N 2.981 123.183 120.200 0.003 0.000 2.425 54 E HA 0.234 4.588 4.350 0.006 0.000 0.258 54 E C -2.518 174.063 176.600 -0.031 0.000 1.151 54 E CA -2.041 54.348 56.400 -0.019 0.000 0.958 54 E CB -0.348 29.334 29.700 -0.031 0.000 0.968 54 E HN 0.186 nan 8.360 nan 0.000 0.451 55 P HA -0.063 nan 4.420 nan 0.000 0.264 55 P C -0.528 176.723 177.300 -0.082 0.000 1.183 55 P CA 0.348 63.416 63.100 -0.052 0.000 0.763 55 P CB 0.316 31.981 31.700 -0.058 0.000 0.807 56 C N 1.051 120.316 119.300 -0.059 0.000 3.332 56 C HA 0.955 5.418 4.460 0.006 0.000 0.329 56 C C -1.166 173.812 174.990 -0.019 0.000 1.434 56 C CA -1.033 57.936 59.018 -0.083 0.000 1.314 56 C CB 1.189 28.911 27.740 -0.030 0.000 1.664 56 C HN 0.666 nan 8.230 nan 0.000 0.457 57 A N 0.697 123.518 122.820 0.001 0.000 2.547 57 A HA 0.816 5.139 4.320 0.006 0.000 0.297 57 A C -1.625 176.014 177.584 0.093 0.000 1.056 57 A CA -0.440 51.623 52.037 0.043 0.000 0.688 57 A CB 1.021 20.049 19.000 0.046 0.000 1.282 57 A HN 1.096 nan 8.150 nan 0.000 0.400 58 L N 1.556 122.829 121.223 0.082 0.000 2.319 58 L HA 0.574 4.918 4.340 0.006 0.000 0.281 58 L C -0.789 176.088 176.870 0.012 0.000 1.005 58 L CA -0.492 54.410 54.840 0.103 0.000 0.828 58 L CB 1.450 43.571 42.059 0.103 0.000 1.227 58 L HN 0.800 nan 8.230 nan 0.000 0.415 59 C N 1.009 120.312 119.300 0.005 0.000 2.848 59 C HA 0.879 5.342 4.460 0.006 0.000 0.317 59 C C 0.064 174.982 174.990 -0.121 0.000 1.260 59 C CA -0.781 58.158 59.018 -0.132 0.000 1.656 59 C CB 2.056 29.759 27.740 -0.062 0.000 2.174 59 C HN 0.849 nan 8.230 nan 0.000 0.479 60 S N 0.456 116.034 115.700 -0.205 0.000 2.546 60 S HA 0.790 5.263 4.470 0.006 0.000 0.274 60 S C -1.522 173.087 174.600 0.014 0.000 1.121 60 S CA -0.572 57.589 58.200 -0.065 0.000 0.887 60 S CB 1.521 64.801 63.200 0.134 0.000 1.094 60 S HN 0.755 nan 8.310 nan 0.000 0.474 61 L N 2.416 123.656 121.223 0.028 0.000 2.372 61 L HA 0.632 4.976 4.340 0.006 0.000 0.274 61 L C -1.571 175.398 176.870 0.164 0.000 0.988 61 L CA -0.173 54.778 54.840 0.185 0.000 0.833 61 L CB 1.027 43.182 42.059 0.160 0.000 1.236 61 L HN 0.940 nan 8.230 nan 0.000 0.410 62 H N 2.458 121.641 119.070 0.188 0.000 2.458 62 H HA 0.806 5.364 4.556 0.003 0.000 0.330 62 H C -0.596 174.789 175.328 0.094 0.000 1.111 62 H CA -0.184 55.970 56.048 0.177 0.000 1.245 62 H CB 1.820 31.634 29.762 0.087 0.000 1.456 62 H HN 0.596 nan 8.280 nan 0.000 0.488 63 S N 2.044 117.858 115.700 0.189 0.000 2.556 63 S HA 0.461 4.934 4.470 0.006 0.000 0.271 63 S C -1.015 173.606 174.600 0.034 0.000 1.135 63 S CA -0.791 57.449 58.200 0.066 0.000 0.858 63 S CB 0.803 64.025 63.200 0.037 0.000 1.114 63 S HN 0.542 nan 8.310 nan 0.000 0.468 64 I N 4.025 124.555 120.570 -0.067 0.000 2.281 64 I HA 0.494 4.667 4.170 0.006 0.000 0.293 64 I C 1.036 177.110 176.117 -0.071 0.000 1.085 64 I CA 0.555 61.805 61.300 -0.083 0.000 1.257 64 I CB 0.056 37.938 38.000 -0.197 0.000 1.430 64 I HN 1.011 nan 8.210 nan 0.000 0.489 65 G N 5.764 114.554 108.800 -0.017 0.000 2.796 65 G HA2 -0.242 3.721 3.960 0.006 0.000 0.226 65 G HA3 -0.242 3.721 3.960 0.006 0.000 0.226 65 G C 0.265 175.176 174.900 0.017 0.000 1.381 65 G CA -0.571 44.524 45.100 -0.009 0.000 0.867 65 G HN 0.626 nan 8.290 nan 0.000 0.552 66 K N -2.215 118.199 120.400 0.024 0.000 3.230 66 K HA -0.162 4.161 4.320 0.006 0.000 0.285 66 K C 0.350 177.042 176.600 0.153 0.000 1.196 66 K CA 1.681 58.013 56.287 0.074 0.000 0.838 66 K CB -1.696 30.863 32.500 0.099 0.000 1.262 66 K HN 0.934 nan 8.250 nan 0.000 0.492 67 I N 0.183 120.805 120.570 0.086 0.000 2.465 67 I HA 0.685 4.859 4.170 0.006 0.000 0.291 67 I C 0.878 176.988 176.117 -0.012 0.000 1.014 67 I CA -0.176 61.172 61.300 0.080 0.000 1.093 67 I CB 1.863 39.920 38.000 0.095 0.000 1.267 67 I HN 0.253 nan 8.210 nan 0.000 0.431 68 G N 2.923 111.675 108.800 -0.081 0.000 2.356 68 G HA2 0.415 4.378 3.960 0.006 0.000 0.294 68 G HA3 0.415 4.378 3.960 0.006 0.000 0.294 68 G C 0.392 175.203 174.900 -0.148 0.000 1.423 68 G CA -0.084 44.958 45.100 -0.097 0.000 0.806 68 G HN 0.696 nan 8.290 nan 0.000 0.527 69 G N 0.178 108.910 108.800 -0.114 0.000 2.545 69 G HA2 0.111 4.074 3.960 0.006 0.000 0.217 69 G HA3 0.111 4.074 3.960 0.006 0.000 0.217 69 G C 2.056 176.869 174.900 -0.146 0.000 1.218 69 G CA 2.689 47.721 45.100 -0.114 0.000 0.787 69 G HN 1.645 nan 8.290 nan 0.000 0.571 70 A N -0.011 122.724 122.820 -0.141 0.000 1.898 70 A HA -0.034 4.290 4.320 0.006 0.000 0.216 70 A C 2.371 179.807 177.584 -0.247 0.000 1.181 70 A CA 1.955 53.897 52.037 -0.158 0.000 0.620 70 A CB -0.438 18.485 19.000 -0.127 0.000 0.819 70 A HN 0.489 nan 8.150 nan 0.000 0.442 71 Q N -0.258 119.356 119.800 -0.310 0.000 2.084 71 Q HA -0.179 4.164 4.340 0.006 0.000 0.202 71 Q C 1.765 177.318 176.000 -0.745 0.000 0.978 71 Q CA 1.546 57.017 55.803 -0.553 0.000 0.844 71 Q CB -0.239 28.208 28.738 -0.485 0.000 0.898 71 Q HN 0.628 nan 8.270 nan 0.000 0.426 72 N N 0.452 118.846 118.700 -0.510 0.000 2.244 72 N HA -0.099 4.645 4.740 0.006 0.000 0.183 72 N C 1.501 176.809 175.510 -0.337 0.000 1.016 72 N CA 0.932 53.620 53.050 -0.604 0.000 0.866 72 N CB -0.146 37.890 38.487 -0.751 0.000 0.980 72 N HN 0.189 nan 8.380 nan 0.000 0.430 73 R N 0.119 120.479 120.500 -0.232 0.000 2.081 73 R HA -0.025 4.319 4.340 0.006 0.000 0.235 73 R C 2.267 178.510 176.300 -0.095 0.000 1.131 73 R CA 1.268 57.301 56.100 -0.111 0.000 0.960 73 R CB -0.397 29.846 30.300 -0.094 0.000 0.856 73 R HN 0.146 nan 8.270 nan 0.000 0.436 74 S N -0.245 115.341 115.700 -0.191 0.000 2.368 74 S HA -0.145 4.329 4.470 0.006 0.000 0.225 74 S C 1.757 176.321 174.600 -0.060 0.000 1.030 74 S CA 1.079 59.180 58.200 -0.165 0.000 0.999 74 S CB -0.194 62.843 63.200 -0.272 0.000 0.844 74 S HN 0.286 nan 8.310 nan 0.000 0.459 75 Y N 2.056 122.328 120.300 -0.047 0.000 2.224 75 Y HA -0.016 4.524 4.550 -0.018 0.000 0.289 75 Y C 3.023 178.983 175.900 0.100 0.000 1.146 75 Y CA 0.930 59.043 58.100 0.022 0.000 1.182 75 Y CB -1.140 37.364 38.460 0.074 0.000 0.983 75 Y HN 0.238 nan 8.280 nan 0.000 0.524 76 S N -0.324 115.547 115.700 0.285 0.000 2.383 76 S HA -0.185 4.288 4.470 0.006 0.000 0.227 76 S C 2.055 176.743 174.600 0.145 0.000 1.026 76 S CA 1.331 59.687 58.200 0.261 0.000 0.981 76 S CB -0.189 63.157 63.200 0.244 0.000 0.818 76 S HN 0.416 nan 8.310 nan 0.000 0.472 77 K N 0.831 121.286 120.400 0.092 0.000 2.025 77 K HA -0.075 4.248 4.320 0.006 0.000 0.207 77 K C 2.177 178.810 176.600 0.056 0.000 1.049 77 K CA 1.064 57.384 56.287 0.056 0.000 0.933 77 K CB -0.278 32.237 32.500 0.025 0.000 0.714 77 K HN 0.226 nan 8.250 nan 0.000 0.438 78 L N 1.455 122.716 121.223 0.064 0.000 1.989 78 L HA -0.160 4.184 4.340 0.006 0.000 0.211 78 L C 1.970 178.860 176.870 0.033 0.000 1.071 78 L CA 1.642 56.509 54.840 0.046 0.000 0.749 78 L CB -0.354 41.741 42.059 0.059 0.000 0.890 78 L HN 0.216 nan 8.230 nan 0.000 0.431 79 L N -1.733 119.515 121.223 0.042 0.000 2.072 79 L HA -0.204 4.140 4.340 0.006 0.000 0.205 79 L C 2.595 179.512 176.870 0.079 0.000 1.079 79 L CA 1.066 55.911 54.840 0.007 0.000 0.752 79 L CB -0.714 41.331 42.059 -0.023 0.000 0.906 79 L HN 0.371 nan 8.230 nan 0.000 0.436 80 C N 0.174 119.529 119.300 0.091 0.000 2.429 80 C HA -0.110 4.353 4.460 0.006 0.000 0.277 80 C C 2.936 177.960 174.990 0.058 0.000 1.262 80 C CA 0.864 59.927 59.018 0.076 0.000 1.733 80 C CB -1.554 26.224 27.740 0.062 0.000 2.010 80 C HN 0.711 nan 8.230 nan 0.000 0.483 81 G N 0.484 109.315 108.800 0.051 0.000 2.476 81 G HA2 -0.232 3.732 3.960 0.006 0.000 0.218 81 G HA3 -0.232 3.732 3.960 0.006 0.000 0.218 81 G C 1.540 176.475 174.900 0.059 0.000 1.164 81 G CA 0.920 46.045 45.100 0.042 0.000 0.768 81 G HN 0.530 nan 8.290 nan 0.000 0.560 82 L N -0.180 121.092 121.223 0.082 0.000 2.056 82 L HA 0.050 4.393 4.340 0.006 0.000 0.207 82 L C 2.909 179.890 176.870 0.186 0.000 1.078 82 L CA 0.460 55.387 54.840 0.145 0.000 0.749 82 L CB -0.326 41.828 42.059 0.157 0.000 0.901 82 L HN 0.177 nan 8.230 nan 0.000 0.433 83 L N -0.665 120.659 121.223 0.170 0.000 2.083 83 L HA -0.188 4.155 4.340 0.006 0.000 0.209 83 L C 2.825 179.712 176.870 0.030 0.000 1.083 83 L CA 1.088 56.005 54.840 0.128 0.000 0.752 83 L CB -0.716 41.424 42.059 0.134 0.000 0.899 83 L HN 0.247 nan 8.230 nan 0.000 0.433 84 A N -0.240 122.595 122.820 0.026 0.000 1.873 84 A HA -0.238 4.085 4.320 0.006 0.000 0.215 84 A C 2.293 179.871 177.584 -0.010 0.000 1.186 84 A CA 1.733 53.767 52.037 -0.005 0.000 0.616 84 A CB -0.491 18.507 19.000 -0.003 0.000 0.823 84 A HN 0.442 nan 8.150 nan 0.000 0.442 85 E N -0.862 119.344 120.200 0.011 0.000 2.047 85 E HA -0.205 4.149 4.350 0.006 0.000 0.191 85 E C 2.178 178.769 176.600 -0.016 0.000 0.987 85 E CA 1.011 57.415 56.400 0.007 0.000 0.799 85 E CB -0.011 29.708 29.700 0.031 0.000 0.752 85 E HN 0.337 nan 8.360 nan 0.000 0.449 86 R N -0.201 120.283 120.500 -0.027 0.000 2.112 86 R HA 0.116 4.459 4.340 0.006 0.000 0.216 86 R C 2.161 178.322 176.300 -0.231 0.000 1.080 86 R CA 0.591 56.616 56.100 -0.124 0.000 0.996 86 R CB -0.154 30.054 30.300 -0.154 0.000 0.902 86 R HN 0.294 nan 8.270 nan 0.000 0.449 87 L N 0.784 121.878 121.223 -0.216 0.000 2.693 87 L HA 0.253 4.596 4.340 0.006 0.000 0.235 87 L C -0.151 176.653 176.870 -0.110 0.000 1.127 87 L CA -0.275 54.445 54.840 -0.199 0.000 0.914 87 L CB 0.269 42.199 42.059 -0.214 0.000 1.193 87 L HN -0.037 nan 8.230 nan 0.000 0.502 88 R N 0.431 120.883 120.500 -0.080 0.000 3.525 88 R HA -0.138 4.205 4.340 0.006 0.000 0.276 88 R C -0.484 175.780 176.300 -0.060 0.000 1.116 88 R CA 0.679 56.743 56.100 -0.060 0.000 0.745 88 R CB -3.021 27.245 30.300 -0.056 0.000 1.185 88 R HN 0.340 nan 8.270 nan 0.000 0.454 89 I N 0.837 121.372 120.570 -0.059 0.000 2.331 89 I HA 0.122 4.295 4.170 0.006 0.000 0.292 89 I C 0.740 176.810 176.117 -0.078 0.000 0.998 89 I CA -0.415 60.842 61.300 -0.072 0.000 1.267 89 I CB 1.618 39.581 38.000 -0.062 0.000 1.386 89 I HN -0.043 nan 8.210 nan 0.000 0.476 90 S N 8.047 123.683 115.700 -0.107 0.000 2.537 90 S HA 0.043 4.516 4.470 0.006 0.000 0.286 90 S C -1.476 173.042 174.600 -0.136 0.000 1.299 90 S CA -0.769 57.363 58.200 -0.114 0.000 1.067 90 S CB 0.643 63.761 63.200 -0.138 0.000 0.864 90 S HN 0.474 nan 8.310 nan 0.000 0.494 91 P HA -0.149 nan 4.420 nan 0.000 0.217 91 P C 0.835 178.054 177.300 -0.134 0.000 1.148 91 P CA 1.022 64.076 63.100 -0.077 0.000 0.828 91 P CB -0.028 31.654 31.700 -0.030 0.000 0.783 92 D N -1.457 118.839 120.400 -0.172 0.000 2.336 92 D HA -0.086 4.558 4.640 0.006 0.000 0.229 92 D C 0.976 176.934 176.300 -0.570 0.000 1.061 92 D CA 0.410 54.275 54.000 -0.224 0.000 0.875 92 D CB -0.584 40.140 40.800 -0.127 0.000 0.904 92 D HN 0.174 nan 8.370 nan 0.000 0.525 93 R N -0.017 120.068 120.500 -0.692 0.000 2.652 93 R HA 0.328 4.671 4.340 0.006 0.000 0.372 93 R C -0.781 175.008 176.300 -0.851 0.000 1.104 93 R CA -0.251 55.075 56.100 -1.290 0.000 1.072 93 R CB 1.412 31.235 30.300 -0.796 0.000 1.367 93 R HN 0.001 nan 8.270 nan 0.000 0.577 94 V N 1.185 120.805 119.914 -0.490 0.000 2.540 94 V HA 0.388 4.511 4.120 0.006 0.000 0.302 94 V C -1.051 175.033 176.094 -0.017 0.000 1.035 94 V CA -0.900 61.314 62.300 -0.144 0.000 0.873 94 V CB 1.787 33.592 31.823 -0.029 0.000 0.992 94 V HN 0.063 nan 8.190 nan 0.000 0.428 95 Y N 4.222 124.647 120.300 0.208 0.000 2.429 95 Y HA 0.707 5.260 4.550 0.004 0.000 0.342 95 Y C -0.021 175.912 175.900 0.054 0.000 1.004 95 Y CA -1.600 56.590 58.100 0.150 0.000 1.075 95 Y CB 1.949 40.492 38.460 0.138 0.000 1.214 95 Y HN 0.442 nan 8.280 nan 0.000 0.455 96 I N 3.215 123.889 120.570 0.175 0.000 2.439 96 I HA 0.314 4.487 4.170 0.006 0.000 0.285 96 I C -0.830 175.105 176.117 -0.304 0.000 1.021 96 I CA -0.573 60.672 61.300 -0.092 0.000 1.091 96 I CB 1.429 39.326 38.000 -0.172 0.000 1.242 96 I HN 0.546 nan 8.210 nan 0.000 0.439 97 N N 5.471 123.986 118.700 -0.308 0.000 2.444 97 N HA 0.373 5.116 4.740 0.006 0.000 0.271 97 N C -1.412 173.712 175.510 -0.643 0.000 1.069 97 N CA -0.400 52.404 53.050 -0.410 0.000 0.965 97 N CB 0.823 39.141 38.487 -0.282 0.000 1.092 97 N HN 0.391 nan 8.380 nan 0.000 0.476 98 Y N 1.924 121.997 120.300 -0.378 0.000 2.342 98 Y HA 0.338 4.889 4.550 0.002 0.000 0.334 98 Y C -0.690 174.881 175.900 -0.549 0.000 1.067 98 Y CA -0.545 57.382 58.100 -0.288 0.000 1.128 98 Y CB 0.829 39.233 38.460 -0.093 0.000 1.200 98 Y HN 0.433 nan 8.280 nan 0.000 0.464 99 Y N 1.367 121.641 120.300 -0.043 0.000 2.338 99 Y HA 0.212 4.763 4.550 0.003 0.000 0.333 99 Y C -0.586 175.327 175.900 0.023 0.000 0.968 99 Y CA -1.406 56.647 58.100 -0.078 0.000 1.123 99 Y CB 1.410 39.692 38.460 -0.297 0.000 1.165 99 Y HN 0.503 nan 8.280 nan 0.000 0.452 100 D N 4.445 124.947 120.400 0.169 0.000 2.441 100 D HA 0.197 4.840 4.640 0.006 0.000 0.221 100 D C -0.537 175.845 176.300 0.136 0.000 1.156 100 D CA -0.170 53.906 54.000 0.127 0.000 0.896 100 D CB 0.509 41.356 40.800 0.078 0.000 1.028 100 D HN 0.325 nan 8.370 nan 0.000 0.509 101 M N 2.301 121.988 119.600 0.144 0.000 2.216 101 M HA 0.208 4.691 4.480 0.006 0.000 0.356 101 M C 0.415 176.766 176.300 0.086 0.000 1.205 101 M CA -0.319 55.061 55.300 0.134 0.000 1.122 101 M CB 0.413 33.106 32.600 0.155 0.000 1.571 101 M HN 0.211 nan 8.290 nan 0.000 0.464 102 N N 0.965 119.716 118.700 0.084 0.000 2.518 102 N HA 0.212 4.955 4.740 0.006 0.000 0.266 102 N C 0.982 176.543 175.510 0.086 0.000 1.196 102 N CA -0.203 52.889 53.050 0.070 0.000 0.947 102 N CB 1.015 39.542 38.487 0.066 0.000 1.098 102 N HN 0.756 nan 8.380 nan 0.000 0.450 103 A N 2.404 125.272 122.820 0.081 0.000 1.948 103 A HA -0.212 4.112 4.320 0.006 0.000 0.220 103 A C 2.115 179.804 177.584 0.174 0.000 1.177 103 A CA 1.957 54.078 52.037 0.140 0.000 0.636 103 A CB -0.775 18.300 19.000 0.126 0.000 0.815 103 A HN 0.793 nan 8.150 nan 0.000 0.449 104 A N -0.529 122.361 122.820 0.117 0.000 2.121 104 A HA -0.073 4.251 4.320 0.006 0.000 0.218 104 A C 1.391 179.031 177.584 0.093 0.000 1.154 104 A CA 1.333 53.429 52.037 0.098 0.000 0.679 104 A CB -0.319 18.723 19.000 0.069 0.000 0.795 104 A HN 0.500 nan 8.150 nan 0.000 0.458 105 N N -0.373 118.388 118.700 0.102 0.000 2.238 105 N HA 0.206 4.949 4.740 0.006 0.000 0.222 105 N C -0.887 174.687 175.510 0.107 0.000 1.133 105 N CA 0.272 53.374 53.050 0.088 0.000 0.854 105 N CB 1.109 39.641 38.487 0.075 0.000 1.041 105 N HN 0.141 nan 8.380 nan 0.000 0.510 106 V N 0.233 120.246 119.914 0.166 0.000 2.409 106 V HA 0.590 4.713 4.120 0.006 0.000 0.290 106 V C 0.621 176.842 176.094 0.211 0.000 1.017 106 V CA -1.162 61.274 62.300 0.226 0.000 0.841 106 V CB 1.416 33.457 31.823 0.363 0.000 1.003 106 V HN 0.109 nan 8.190 nan 0.000 0.426 107 G N 3.073 111.950 108.800 0.128 0.000 2.420 107 G HA2 0.554 4.517 3.960 0.006 0.000 0.284 107 G HA3 0.554 4.517 3.960 0.006 0.000 0.284 107 G C -1.492 173.481 174.900 0.122 0.000 1.177 107 G CA -0.363 44.778 45.100 0.067 0.000 0.841 107 G HN 0.873 nan 8.290 nan 0.000 0.527 108 W N 2.060 123.229 121.300 -0.218 0.000 4.071 108 W HA 0.364 5.035 4.660 0.017 0.000 0.274 108 W C -0.164 176.218 176.519 -0.229 0.000 1.278 108 W CA -0.885 56.314 57.345 -0.244 0.000 1.258 108 W CB 0.283 29.454 29.460 -0.482 0.000 1.236 108 W HN 0.844 nan 8.180 nan 0.000 0.530 109 N N 5.377 123.503 118.700 -0.957 0.000 2.714 109 N HA -0.295 4.448 4.740 0.006 0.000 0.253 109 N C 0.222 175.414 175.510 -0.529 0.000 1.024 109 N CA 1.352 53.783 53.050 -1.031 0.000 0.726 109 N CB -0.720 36.559 38.487 -2.013 0.000 0.908 109 N HN 0.768 nan 8.380 nan 0.000 0.542 110 N N -1.953 116.551 118.700 -0.327 0.000 2.909 110 N HA -0.179 4.564 4.740 0.006 0.000 0.242 110 N C -0.350 175.072 175.510 -0.147 0.000 0.975 110 N CA 1.505 54.435 53.050 -0.199 0.000 0.921 110 N CB -1.218 37.160 38.487 -0.181 0.000 1.112 110 N HN 0.611 nan 8.380 nan 0.000 0.581 111 S N -1.778 113.830 115.700 -0.154 0.000 3.070 111 S HA 0.726 5.199 4.470 0.006 0.000 0.320 111 S C -0.586 173.975 174.600 -0.065 0.000 1.215 111 S CA 0.369 58.517 58.200 -0.088 0.000 0.956 111 S CB 1.367 64.523 63.200 -0.074 0.000 1.337 111 S HN 0.373 nan 8.310 nan 0.000 0.639 112 T N -1.034 113.501 114.554 -0.031 0.000 2.858 112 T HA 0.644 4.997 4.350 0.006 0.000 0.285 112 T C -0.082 174.610 174.700 -0.013 0.000 1.052 112 T CA -0.414 61.681 62.100 -0.008 0.000 1.009 112 T CB 0.428 69.333 68.868 0.062 0.000 1.241 112 T HN 0.320 nan 8.240 nan 0.000 0.542 113 F N 1.074 121.108 119.950 0.140 0.000 2.811 113 F HA 0.491 5.025 4.527 0.012 0.000 0.301 113 F C 1.971 177.813 175.800 0.070 0.000 1.151 113 F CA -0.037 58.027 58.000 0.108 0.000 1.412 113 F CB -0.742 38.285 39.000 0.045 0.000 1.113 113 F HN 0.814 nan 8.300 nan 0.000 0.579 114 A N 0.000 122.940 122.820 0.200 0.000 2.254 114 A HA 0.000 4.323 4.320 0.006 0.000 0.244 114 A CA 0.000 52.115 52.037 0.131 0.000 0.836 114 A CB 0.000 19.055 19.000 0.093 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486