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 2io2_1_B DATA FIRST_RESID 23 DATA SEQUENCE KLKVIGQDSS EIHFKVKMTT HLKKLKESYC QRQGVPMNSL RFLFEGQRIA DATA SEQUENCE DNHTPKELGM EEEDVIEVYQ EQTGG 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 23 K HA 0.000 nan 4.320 nan 0.000 0.000 23 K C 0.000 176.641 176.600 0.068 0.000 0.000 23 K CA 0.000 56.322 56.287 0.059 0.000 0.000 23 K CB 0.000 32.519 32.500 0.032 0.000 0.000 24 L N 1.068 122.365 121.223 0.122 0.000 2.630 24 L HA 0.623 4.964 4.340 0.001 0.000 0.249 24 L C -1.329 175.658 176.870 0.195 0.000 1.130 24 L CA -1.082 53.831 54.840 0.122 0.000 0.987 24 L CB 2.451 44.559 42.059 0.082 0.000 1.575 24 L HN 0.470 nan 8.230 nan 0.000 0.386 25 K N -0.779 119.716 120.400 0.159 0.000 2.579 25 K HA 0.621 4.941 4.320 0.001 0.000 0.284 25 K C -1.611 175.042 176.600 0.088 0.000 0.990 25 K CA -0.550 55.829 56.287 0.154 0.000 0.880 25 K CB 2.812 35.390 32.500 0.129 0.000 1.488 25 K HN 0.184 nan 8.250 nan 0.000 0.425 26 V N 2.204 122.152 119.914 0.058 0.000 2.719 26 V HA 0.192 4.313 4.120 0.001 0.000 0.330 26 V C -0.623 175.402 176.094 -0.114 0.000 1.224 26 V CA -0.594 61.669 62.300 -0.062 0.000 1.314 26 V CB 0.099 31.837 31.823 -0.141 0.000 1.416 26 V HN 0.613 nan 8.190 nan 0.000 0.651 27 I N 2.785 123.307 120.570 -0.080 0.000 2.906 27 I HA 0.224 4.394 4.170 0.001 0.000 0.301 27 I C 1.468 177.483 176.117 -0.170 0.000 1.221 27 I CA 1.514 62.760 61.300 -0.091 0.000 1.435 27 I CB 0.021 37.979 38.000 -0.070 0.000 1.345 27 I HN 0.430 nan 8.210 nan 0.000 0.558 28 G N 4.545 113.270 108.800 -0.125 0.000 2.532 28 G HA2 0.245 4.205 3.960 0.001 0.000 0.291 28 G HA3 0.245 4.205 3.960 0.001 0.000 0.291 28 G C -0.207 174.566 174.900 -0.211 0.000 1.349 28 G CA -0.648 44.341 45.100 -0.186 0.000 1.038 28 G HN 0.612 nan 8.290 nan 0.000 0.518 29 Q N 1.146 120.813 119.800 -0.221 0.000 3.107 29 Q HA 0.132 4.472 4.340 0.001 0.000 0.268 29 Q C -0.021 175.938 176.000 -0.069 0.000 1.382 29 Q CA 0.430 56.140 55.803 -0.154 0.000 0.927 29 Q CB -0.083 28.596 28.738 -0.097 0.000 1.755 29 Q HN 0.750 nan 8.270 nan 0.000 0.545 30 D N -3.131 117.232 120.400 -0.061 0.000 1.818 30 D HA -0.042 4.598 4.640 0.001 0.000 0.138 30 D C 0.650 176.934 176.300 -0.027 0.000 1.475 30 D CA 0.219 54.200 54.000 -0.031 0.000 0.708 30 D CB -0.128 40.657 40.800 -0.024 0.000 3.175 30 D HN 0.174 nan 8.370 nan 0.000 0.196 31 S N -0.669 115.013 115.700 -0.030 0.000 2.338 31 S HA 0.012 4.483 4.470 0.001 0.000 0.144 31 S C -0.295 174.288 174.600 -0.029 0.000 0.669 31 S CA 0.365 58.550 58.200 -0.025 0.000 1.465 31 S CB -0.165 63.027 63.200 -0.014 0.000 0.950 31 S HN 0.736 nan 8.310 nan 0.000 0.294 32 S N 2.926 118.613 115.700 -0.021 0.000 4.080 32 S HA -0.119 4.351 4.470 0.001 0.000 0.487 32 S C -0.382 174.198 174.600 -0.033 0.000 0.925 32 S CA 0.491 58.680 58.200 -0.018 0.000 1.594 32 S CB -0.670 62.536 63.200 0.009 0.000 0.960 32 S HN 0.425 nan 8.310 nan 0.000 0.565 33 E N 2.859 123.002 120.200 -0.096 0.000 1.963 33 E HA 0.285 4.636 4.350 0.001 0.000 0.274 33 E C -0.301 176.098 176.600 -0.335 0.000 1.061 33 E CA -0.199 56.064 56.400 -0.228 0.000 0.847 33 E CB 0.517 30.032 29.700 -0.309 0.000 1.083 33 E HN 0.701 nan 8.360 nan 0.000 0.402 34 I N 5.053 125.541 120.570 -0.136 0.000 2.257 34 I HA 0.063 4.233 4.170 0.001 0.000 0.290 34 I C 0.134 176.236 176.117 -0.025 0.000 1.137 34 I CA -0.593 60.680 61.300 -0.044 0.000 1.255 34 I CB -0.169 37.962 38.000 0.218 0.000 1.485 34 I HN 0.383 nan 8.210 nan 0.000 0.534 35 H N 5.268 124.352 119.070 0.025 0.000 3.070 35 H HA 0.086 4.642 4.556 0.001 0.000 0.313 35 H C -0.341 174.946 175.328 -0.069 0.000 0.997 35 H CA 0.933 56.993 56.048 0.020 0.000 1.438 35 H CB 0.549 30.304 29.762 -0.012 0.000 1.455 35 H HN 0.345 nan 8.280 nan 0.000 0.575 36 F N 1.351 121.388 119.950 0.145 0.000 2.671 36 F HA 0.479 5.006 4.527 0.001 0.000 0.373 36 F C -0.078 175.757 175.800 0.058 0.000 1.122 36 F CA -0.665 57.389 58.000 0.090 0.000 1.082 36 F CB 1.615 40.657 39.000 0.071 0.000 1.399 36 F HN 0.289 nan 8.300 nan 0.000 0.509 37 K N 1.099 121.735 120.400 0.392 0.000 2.600 37 K HA 0.621 4.942 4.320 0.001 0.000 0.262 37 K C -2.050 174.654 176.600 0.172 0.000 0.935 37 K CA -0.720 55.684 56.287 0.195 0.000 0.866 37 K CB 2.599 35.163 32.500 0.107 0.000 1.354 37 K HN 0.421 nan 8.250 nan 0.000 0.419 38 V N -1.781 118.185 119.914 0.087 0.000 3.307 38 V HA 0.456 4.577 4.120 0.001 0.000 0.283 38 V C -1.504 174.600 176.094 0.016 0.000 1.618 38 V CA -1.429 60.899 62.300 0.048 0.000 1.052 38 V CB 1.734 33.570 31.823 0.021 0.000 1.200 38 V HN 0.637 nan 8.190 nan 0.000 0.468 39 K N 2.392 122.798 120.400 0.010 0.000 2.183 39 K HA 0.621 4.941 4.320 0.001 0.000 0.274 39 K C -0.008 176.586 176.600 -0.009 0.000 1.009 39 K CA -0.684 55.604 56.287 0.002 0.000 0.888 39 K CB 1.539 34.044 32.500 0.007 0.000 1.078 39 K HN 0.865 nan 8.250 nan 0.000 0.459 40 M N 2.358 121.949 119.600 -0.016 0.000 2.922 40 M HA 0.020 4.501 4.480 0.001 0.000 0.294 40 M C -0.313 175.982 176.300 -0.009 0.000 1.556 40 M CA 0.672 55.957 55.300 -0.024 0.000 1.568 40 M CB -0.736 31.847 32.600 -0.027 0.000 1.462 40 M HN 0.635 nan 8.290 nan 0.000 0.489 41 T N -0.751 113.800 114.554 -0.004 0.000 3.918 41 T HA 0.020 4.370 4.350 0.001 0.000 0.319 41 T C 0.413 175.133 174.700 0.034 0.000 0.905 41 T CA 0.087 62.194 62.100 0.013 0.000 1.206 41 T CB 0.309 69.187 68.868 0.017 0.000 1.044 41 T HN 0.625 nan 8.240 nan 0.000 0.499 42 T N 2.583 117.162 114.554 0.042 0.000 2.882 42 T HA 0.500 4.850 4.350 0.001 0.000 0.287 42 T C -0.146 174.620 174.700 0.110 0.000 1.014 42 T CA -0.369 61.789 62.100 0.096 0.000 1.049 42 T CB 0.506 69.410 68.868 0.061 0.000 1.001 42 T HN 0.280 nan 8.240 nan 0.000 0.525 43 H N 0.407 119.457 119.070 -0.035 0.000 3.164 43 H HA -0.060 4.496 4.556 0.001 0.000 0.340 43 H C 1.007 176.283 175.328 -0.086 0.000 1.101 43 H CA 0.316 56.335 56.048 -0.047 0.000 1.331 43 H CB 0.130 29.865 29.762 -0.044 0.000 1.231 43 H HN 0.444 nan 8.280 nan 0.000 0.602 44 L N 1.120 122.320 121.223 -0.038 0.000 2.638 44 L HA 0.101 4.441 4.340 0.001 0.000 0.232 44 L C 2.269 179.036 176.870 -0.172 0.000 1.099 44 L CA 0.106 54.857 54.840 -0.147 0.000 0.883 44 L CB -0.073 41.860 42.059 -0.210 0.000 1.136 44 L HN 0.541 nan 8.230 nan 0.000 0.492 45 K N 2.011 122.373 120.400 -0.063 0.000 2.152 45 K HA -0.213 4.107 4.320 0.001 0.000 0.206 45 K C 2.106 178.654 176.600 -0.086 0.000 1.048 45 K CA 1.730 57.976 56.287 -0.068 0.000 0.933 45 K CB 0.144 32.675 32.500 0.052 0.000 0.721 45 K HN 0.352 nan 8.250 nan 0.000 0.447 46 K N 0.097 120.465 120.400 -0.053 0.000 2.155 46 K HA -0.124 4.196 4.320 0.001 0.000 0.203 46 K C 1.900 178.439 176.600 -0.102 0.000 1.052 46 K CA 1.060 57.315 56.287 -0.054 0.000 0.948 46 K CB -0.192 32.291 32.500 -0.028 0.000 0.728 46 K HN 0.092 nan 8.250 nan 0.000 0.448 47 L N 1.261 122.371 121.223 -0.188 0.000 2.478 47 L HA 0.113 4.454 4.340 0.001 0.000 0.223 47 L C 1.962 178.619 176.870 -0.355 0.000 1.140 47 L CA 1.276 55.917 54.840 -0.332 0.000 0.842 47 L CB -0.239 41.575 42.059 -0.408 0.000 0.953 47 L HN 0.169 nan 8.230 nan 0.000 0.452 48 K N -0.220 119.972 120.400 -0.347 0.000 1.992 48 K HA -0.096 4.224 4.320 0.001 0.000 0.210 48 K C 1.786 178.343 176.600 -0.072 0.000 1.036 48 K CA 1.381 57.407 56.287 -0.435 0.000 0.946 48 K CB -0.106 32.111 32.500 -0.473 0.000 0.742 48 K HN 0.329 nan 8.250 nan 0.000 0.442 49 E N 0.588 120.765 120.200 -0.038 0.000 2.169 49 E HA -0.271 4.079 4.350 0.001 0.000 0.202 49 E C 2.023 178.671 176.600 0.079 0.000 1.016 49 E CA 1.505 57.927 56.400 0.037 0.000 0.817 49 E CB -0.259 29.451 29.700 0.017 0.000 0.736 49 E HN 0.254 nan 8.360 nan 0.000 0.462 50 S N 0.192 115.934 115.700 0.069 0.000 2.359 50 S HA -0.254 4.217 4.470 0.001 0.000 0.223 50 S C 1.937 176.690 174.600 0.255 0.000 1.039 50 S CA 1.553 59.847 58.200 0.155 0.000 1.042 50 S CB -0.403 62.887 63.200 0.149 0.000 0.915 50 S HN 0.440 nan 8.310 nan 0.000 0.439 51 Y N 1.452 121.838 120.300 0.144 0.000 2.109 51 Y HA -0.105 4.445 4.550 0.001 0.000 0.285 51 Y C 2.615 178.627 175.900 0.186 0.000 1.131 51 Y CA 1.721 59.965 58.100 0.239 0.000 1.121 51 Y CB -0.865 37.751 38.460 0.260 0.000 0.987 51 Y HN 0.398 nan 8.280 nan 0.000 0.495 52 C N 1.094 120.589 119.300 0.326 0.000 2.434 52 C HA -0.148 4.313 4.460 0.001 0.000 0.298 52 C C 2.514 177.540 174.990 0.059 0.000 1.495 52 C CA 1.080 60.215 59.018 0.194 0.000 1.756 52 C CB -1.970 25.920 27.740 0.250 0.000 1.647 52 C HN 0.662 nan 8.230 nan 0.000 0.579 53 Q N 1.445 121.267 119.800 0.038 0.000 1.994 53 Q HA -0.068 4.272 4.340 0.001 0.000 0.198 53 Q C 1.765 177.746 176.000 -0.033 0.000 0.976 53 Q CA 1.076 56.888 55.803 0.015 0.000 0.828 53 Q CB 0.027 28.788 28.738 0.038 0.000 0.894 53 Q HN 0.583 nan 8.270 nan 0.000 0.432 54 R N 1.179 121.628 120.500 -0.085 0.000 4.609 54 R HA 0.187 4.527 4.340 0.001 0.000 0.235 54 R C -0.785 175.422 176.300 -0.154 0.000 1.836 54 R CA 0.005 56.040 56.100 -0.109 0.000 1.564 54 R CB 0.010 30.242 30.300 -0.114 0.000 1.382 54 R HN 0.188 nan 8.270 nan 0.000 0.776 55 Q N -0.675 119.058 119.800 -0.112 0.000 2.484 55 Q HA 0.416 4.756 4.340 0.001 0.000 0.285 55 Q C 0.740 176.716 176.000 -0.040 0.000 1.097 55 Q CA -0.637 55.110 55.803 -0.094 0.000 0.802 55 Q CB 1.586 30.267 28.738 -0.095 0.000 1.444 55 Q HN 0.302 nan 8.270 nan 0.000 0.429 56 G N -0.513 108.270 108.800 -0.027 0.000 2.712 56 G HA2 0.247 4.207 3.960 0.001 0.000 0.212 56 G HA3 0.247 4.207 3.960 0.001 0.000 0.212 56 G C -0.005 174.895 174.900 0.000 0.000 1.142 56 G CA 0.343 45.436 45.100 -0.012 0.000 0.789 56 G HN 0.191 nan 8.290 nan 0.000 0.535 57 V N 0.670 120.589 119.914 0.008 0.000 2.733 57 V HA 0.315 4.436 4.120 0.001 0.000 0.306 57 V C -2.063 174.053 176.094 0.037 0.000 1.084 57 V CA -1.543 60.769 62.300 0.020 0.000 0.905 57 V CB 2.311 34.146 31.823 0.020 0.000 1.010 57 V HN -0.041 nan 8.190 nan 0.000 0.424 58 P HA -0.054 nan 4.420 nan 0.000 0.276 58 P C 1.119 178.476 177.300 0.095 0.000 1.300 58 P CA 0.182 63.319 63.100 0.063 0.000 0.909 58 P CB 0.400 32.131 31.700 0.053 0.000 1.036 59 M N 0.390 120.064 119.600 0.123 0.000 2.081 59 M HA -0.148 4.332 4.480 0.001 0.000 0.261 59 M C 1.115 177.505 176.300 0.150 0.000 1.075 59 M CA 1.891 57.301 55.300 0.184 0.000 1.133 59 M CB -0.610 32.109 32.600 0.199 0.000 1.330 59 M HN 0.108 nan 8.290 nan 0.000 0.414 60 N N 0.935 119.701 118.700 0.111 0.000 2.651 60 N HA -0.080 4.660 4.740 0.001 0.000 0.193 60 N C 1.012 176.564 175.510 0.070 0.000 1.149 60 N CA 1.045 54.148 53.050 0.089 0.000 0.933 60 N CB -0.221 38.306 38.487 0.067 0.000 0.974 60 N HN 0.430 nan 8.380 nan 0.000 0.448 61 S N -0.350 115.390 115.700 0.067 0.000 2.511 61 S HA 0.246 4.717 4.470 0.001 0.000 0.214 61 S C 0.642 175.265 174.600 0.037 0.000 0.997 61 S CA -0.098 58.130 58.200 0.046 0.000 0.908 61 S CB 0.717 63.941 63.200 0.040 0.000 0.803 61 S HN 0.116 nan 8.310 nan 0.000 0.504 62 L N 2.057 123.306 121.223 0.042 0.000 2.301 62 L HA 0.695 5.036 4.340 0.001 0.000 0.264 62 L C -0.411 176.459 176.870 -0.000 0.000 1.016 62 L CA -0.928 53.894 54.840 -0.030 0.000 0.821 62 L CB 1.179 43.171 42.059 -0.111 0.000 1.346 62 L HN -0.018 nan 8.230 nan 0.000 0.429 63 R N 0.856 121.299 120.500 -0.095 0.000 2.584 63 R HA 0.500 4.841 4.340 0.001 0.000 0.276 63 R C -1.909 174.342 176.300 -0.082 0.000 1.046 63 R CA -0.568 55.567 56.100 0.058 0.000 0.906 63 R CB 0.983 31.347 30.300 0.107 0.000 1.215 63 R HN 0.245 nan 8.270 nan 0.000 0.449 64 F N 2.448 122.422 119.950 0.040 0.000 2.405 64 F HA 0.461 4.988 4.527 0.001 0.000 0.355 64 F C 0.030 175.873 175.800 0.072 0.000 1.121 64 F CA -0.866 57.143 58.000 0.016 0.000 1.112 64 F CB 0.992 39.961 39.000 -0.052 0.000 1.126 64 F HN 0.235 nan 8.300 nan 0.000 0.481 65 L N 4.383 125.749 121.223 0.238 0.000 2.346 65 L HA 0.526 4.866 4.340 0.001 0.000 0.274 65 L C -0.956 176.075 176.870 0.267 0.000 1.007 65 L CA -0.649 54.333 54.840 0.236 0.000 0.818 65 L CB 1.686 43.885 42.059 0.233 0.000 1.284 65 L HN 0.443 nan 8.230 nan 0.000 0.424 66 F N 2.858 122.835 119.950 0.045 0.000 2.496 66 F HA 0.466 4.994 4.527 0.001 0.000 0.341 66 F C 0.359 176.167 175.800 0.013 0.000 1.134 66 F CA -1.050 56.956 58.000 0.011 0.000 0.968 66 F CB 0.756 39.731 39.000 -0.043 0.000 1.205 66 F HN 0.666 nan 8.300 nan 0.000 0.436 67 E N 3.642 123.759 120.200 -0.139 0.000 2.805 67 E HA -0.252 4.098 4.350 0.001 0.000 0.266 67 E C 1.119 177.603 176.600 -0.194 0.000 1.092 67 E CA 1.469 57.709 56.400 -0.266 0.000 0.781 67 E CB -1.588 27.756 29.700 -0.593 0.000 1.379 67 E HN 1.371 nan 8.360 nan 0.000 0.433 68 G N -0.112 108.633 108.800 -0.091 0.000 2.953 68 G HA2 -0.313 3.647 3.960 0.001 0.000 0.201 68 G HA3 -0.313 3.647 3.960 0.001 0.000 0.201 68 G C 0.134 175.006 174.900 -0.048 0.000 1.501 68 G CA 0.183 45.239 45.100 -0.074 0.000 1.094 68 G HN 0.484 nan 8.290 nan 0.000 0.555 69 Q N 1.500 121.260 119.800 -0.067 0.000 2.349 69 Q HA 0.384 4.724 4.340 0.001 0.000 0.287 69 Q C 0.247 176.288 176.000 0.068 0.000 1.044 69 Q CA 0.097 55.901 55.803 0.002 0.000 0.918 69 Q CB 0.686 29.431 28.738 0.012 0.000 1.242 69 Q HN 0.574 nan 8.270 nan 0.000 0.405 70 R N 3.997 124.552 120.500 0.091 0.000 2.248 70 R HA 0.204 4.545 4.340 0.001 0.000 0.337 70 R C -0.416 175.989 176.300 0.176 0.000 1.106 70 R CA -0.372 55.804 56.100 0.127 0.000 0.959 70 R CB 0.030 30.389 30.300 0.098 0.000 1.075 70 R HN 0.710 nan 8.270 nan 0.000 0.480 71 I N 5.122 125.791 120.570 0.165 0.000 3.051 71 I HA -0.126 4.044 4.170 0.001 0.000 0.290 71 I C 1.181 177.394 176.117 0.158 0.000 1.166 71 I CA 0.143 61.504 61.300 0.102 0.000 1.479 71 I CB -0.425 37.569 38.000 -0.011 0.000 1.505 71 I HN 0.639 nan 8.210 nan 0.000 0.654 72 A N 5.032 128.028 122.820 0.293 0.000 2.407 72 A HA -0.020 4.300 4.320 0.001 0.000 0.257 72 A C 1.300 178.929 177.584 0.075 0.000 1.131 72 A CA 0.070 52.195 52.037 0.146 0.000 0.803 72 A CB 0.235 19.286 19.000 0.086 0.000 1.083 72 A HN 0.680 nan 8.150 nan 0.000 0.512 73 D N -0.565 119.849 120.400 0.023 0.000 2.120 73 D HA -0.072 4.568 4.640 0.001 0.000 0.202 73 D C 1.584 177.856 176.300 -0.046 0.000 0.972 73 D CA 1.206 55.201 54.000 -0.008 0.000 0.837 73 D CB -0.274 40.536 40.800 0.016 0.000 0.989 73 D HN 0.638 nan 8.370 nan 0.000 0.469 74 N N -0.280 118.391 118.700 -0.048 0.000 2.513 74 N HA -0.132 4.608 4.740 0.001 0.000 0.187 74 N C 0.434 175.814 175.510 -0.217 0.000 1.056 74 N CA 0.191 53.163 53.050 -0.131 0.000 0.907 74 N CB -0.037 38.406 38.487 -0.073 0.000 0.954 74 N HN 0.397 nan 8.380 nan 0.000 0.445 75 H N 0.232 119.181 119.070 -0.200 0.000 2.690 75 H HA 0.072 4.629 4.556 0.001 0.000 0.365 75 H C 0.187 175.367 175.328 -0.247 0.000 1.142 75 H CA 0.161 56.109 56.048 -0.167 0.000 1.417 75 H CB 0.731 30.441 29.762 -0.087 0.000 1.446 75 H HN 0.003 nan 8.280 nan 0.000 0.599 76 T N 1.122 115.721 114.554 0.075 0.000 2.933 76 T HA 0.155 4.506 4.350 0.001 0.000 0.305 76 T C -2.262 172.420 174.700 -0.031 0.000 1.092 76 T CA -1.813 60.257 62.100 -0.051 0.000 1.008 76 T CB 2.044 70.873 68.868 -0.065 0.000 1.102 76 T HN 0.395 nan 8.240 nan 0.000 0.469 77 P HA -0.114 nan 4.420 nan 0.000 0.223 77 P C 0.960 178.234 177.300 -0.044 0.000 1.144 77 P CA 0.888 63.919 63.100 -0.113 0.000 0.783 77 P CB 0.375 32.002 31.700 -0.122 0.000 0.771 78 K N 0.151 120.544 120.400 -0.011 0.000 2.243 78 K HA -0.073 4.247 4.320 0.001 0.000 0.201 78 K C 2.069 178.692 176.600 0.038 0.000 1.051 78 K CA 0.700 56.994 56.287 0.012 0.000 0.970 78 K CB 0.079 32.586 32.500 0.012 0.000 0.755 78 K HN 0.065 nan 8.250 nan 0.000 0.465 79 E N 0.021 120.262 120.200 0.068 0.000 2.474 79 E HA 0.016 4.366 4.350 0.001 0.000 0.195 79 E C 1.391 178.098 176.600 0.179 0.000 1.039 79 E CA -0.016 56.449 56.400 0.107 0.000 0.881 79 E CB 0.414 30.175 29.700 0.102 0.000 0.970 79 E HN 0.236 nan 8.360 nan 0.000 0.486 80 L N -0.539 120.768 121.223 0.139 0.000 2.357 80 L HA 0.265 4.605 4.340 0.001 0.000 0.211 80 L C 1.050 178.038 176.870 0.197 0.000 1.075 80 L CA 0.523 55.462 54.840 0.164 0.000 0.830 80 L CB 0.378 42.432 42.059 -0.007 0.000 0.996 80 L HN 0.299 nan 8.230 nan 0.000 0.467 81 G N 1.729 110.593 108.800 0.106 0.000 2.370 81 G HA2 -0.306 3.655 3.960 0.001 0.000 0.295 81 G HA3 -0.306 3.655 3.960 0.001 0.000 0.295 81 G C -0.175 174.824 174.900 0.164 0.000 1.045 81 G CA 0.090 45.255 45.100 0.108 0.000 1.199 81 G HN 0.177 nan 8.290 nan 0.000 0.513 82 M N 0.169 119.786 119.600 0.030 0.000 2.367 82 M HA 0.434 4.914 4.480 0.001 0.000 0.339 82 M C -0.063 176.224 176.300 -0.021 0.000 1.177 82 M CA -0.614 54.635 55.300 -0.085 0.000 1.068 82 M CB 0.857 33.161 32.600 -0.495 0.000 1.602 82 M HN 0.149 nan 8.290 nan 0.000 0.457 83 E N 2.898 123.113 120.200 0.025 0.000 2.134 83 E HA 0.126 4.476 4.350 0.001 0.000 0.278 83 E C -0.762 175.839 176.600 0.001 0.000 0.959 83 E CA -0.286 56.131 56.400 0.028 0.000 0.783 83 E CB 1.139 30.878 29.700 0.066 0.000 1.095 83 E HN 0.554 nan 8.360 nan 0.000 0.399 84 E N 2.373 122.571 120.200 -0.004 0.000 2.534 84 E HA -0.190 4.161 4.350 0.001 0.000 0.264 84 E C -0.174 176.435 176.600 0.015 0.000 0.981 84 E CA 0.704 57.103 56.400 -0.002 0.000 0.948 84 E CB 0.302 30.004 29.700 0.004 0.000 0.934 84 E HN 0.655 nan 8.360 nan 0.000 0.459 85 E N 1.812 122.026 120.200 0.023 0.000 2.596 85 E HA -0.206 4.144 4.350 0.001 0.000 0.272 85 E C -1.105 175.523 176.600 0.047 0.000 1.039 85 E CA 0.470 56.893 56.400 0.039 0.000 0.804 85 E CB -0.550 29.168 29.700 0.030 0.000 1.373 85 E HN 0.484 nan 8.360 nan 0.000 0.404 86 D N -0.882 119.540 120.400 0.037 0.000 2.442 86 D HA 0.503 5.143 4.640 0.001 0.000 0.254 86 D C -0.516 175.818 176.300 0.056 0.000 1.069 86 D CA -0.409 53.623 54.000 0.053 0.000 1.017 86 D CB 1.848 42.665 40.800 0.030 0.000 1.172 86 D HN -0.008 nan 8.370 nan 0.000 0.561 87 V N 2.112 122.079 119.914 0.090 0.000 2.384 87 V HA 0.371 4.492 4.120 0.001 0.000 0.287 87 V C 0.233 176.386 176.094 0.098 0.000 1.020 87 V CA -0.593 61.753 62.300 0.077 0.000 0.850 87 V CB 1.445 33.312 31.823 0.074 0.000 0.987 87 V HN 0.377 nan 8.190 nan 0.000 0.436 88 I N 4.615 125.204 120.570 0.033 0.000 2.395 88 I HA 0.284 4.455 4.170 0.001 0.000 0.282 88 I C 0.585 176.690 176.117 -0.021 0.000 1.107 88 I CA -0.322 61.003 61.300 0.041 0.000 1.210 88 I CB 0.571 38.555 38.000 -0.027 0.000 1.456 88 I HN 0.725 nan 8.210 nan 0.000 0.504 89 E N 3.661 123.856 120.200 -0.007 0.000 2.436 89 E HA 0.214 4.564 4.350 0.001 0.000 0.262 89 E C -0.678 175.733 176.600 -0.315 0.000 1.063 89 E CA -0.079 56.217 56.400 -0.172 0.000 0.944 89 E CB 1.116 30.758 29.700 -0.097 0.000 0.950 89 E HN 0.194 nan 8.360 nan 0.000 0.444 90 V N 2.312 121.855 119.914 -0.618 0.000 2.760 90 V HA 0.333 4.454 4.120 0.001 0.000 0.309 90 V C -1.329 174.293 176.094 -0.786 0.000 1.077 90 V CA -0.798 61.105 62.300 -0.662 0.000 0.910 90 V CB 0.943 32.295 31.823 -0.784 0.000 1.008 90 V HN 0.537 nan 8.190 nan 0.000 0.424 91 Y N 1.773 121.949 120.300 -0.207 0.000 2.524 91 Y HA 0.640 5.190 4.550 0.000 0.000 0.344 91 Y C 0.148 175.986 175.900 -0.103 0.000 1.012 91 Y CA -0.765 57.264 58.100 -0.118 0.000 1.068 91 Y CB 1.840 40.254 38.460 -0.077 0.000 1.249 91 Y HN 0.574 nan 8.280 nan 0.000 0.468 92 Q N 1.525 121.373 119.800 0.079 0.000 2.230 92 Q HA 0.206 4.547 4.340 0.001 0.000 0.253 92 Q C -0.314 175.718 176.000 0.054 0.000 0.919 92 Q CA -0.677 55.150 55.803 0.040 0.000 0.908 92 Q CB 1.122 29.875 28.738 0.024 0.000 1.245 92 Q HN 0.720 nan 8.270 nan 0.000 0.437 93 E N 1.666 121.889 120.200 0.039 0.000 2.521 93 E HA -0.188 4.163 4.350 0.001 0.000 0.270 93 E C -0.961 175.656 176.600 0.028 0.000 1.082 93 E CA 0.882 57.302 56.400 0.034 0.000 0.997 93 E CB 0.546 30.264 29.700 0.029 0.000 0.990 93 E HN 0.526 nan 8.360 nan 0.000 0.458 94 Q N 0.767 120.579 119.800 0.020 0.000 2.397 94 Q HA 0.482 4.823 4.340 0.001 0.000 0.275 94 Q C -1.359 174.647 176.000 0.010 0.000 1.090 94 Q CA -0.793 55.018 55.803 0.013 0.000 0.809 94 Q CB 2.457 31.198 28.738 0.005 0.000 1.362 94 Q HN 0.647 nan 8.270 nan 0.000 0.431 95 T N -1.937 112.622 114.554 0.008 0.000 3.041 95 T HA 0.813 5.164 4.350 0.001 0.000 0.321 95 T C -0.495 174.208 174.700 0.005 0.000 1.184 95 T CA -0.876 61.228 62.100 0.007 0.000 1.050 95 T CB 1.738 70.611 68.868 0.009 0.000 1.159 95 T HN 0.729 nan 8.240 nan 0.000 0.469 96 G N -0.407 108.395 108.800 0.003 0.000 2.690 96 G HA2 0.869 4.829 3.960 0.001 0.000 0.293 96 G HA3 0.869 4.829 3.960 0.001 0.000 0.293 96 G C -0.602 174.299 174.900 0.002 0.000 1.399 96 G CA -0.393 44.708 45.100 0.002 0.000 0.890 96 G HN 1.236 nan 8.290 nan 0.000 0.485 97 G N 0.000 108.801 108.800 0.001 0.000 5.446 97 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 97 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 97 G CA 0.000 45.101 45.100 0.001 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925