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 3bo4_1_A DATA FIRST_RESID 4 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKMRG DATA SEQUENCE QAFVIFKEVS SATNALRSMQ GFPFYDKPMR IQYAKTDSDI IAKMK 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.325 177.300 0.042 0.000 1.155 4 P CA 0.000 63.118 63.100 0.030 0.000 0.800 4 P CB 0.000 31.716 31.700 0.026 0.000 0.726 5 E N 1.793 122.029 120.200 0.059 0.000 2.166 5 E HA 0.538 4.888 4.350 -0.000 0.000 0.275 5 E C -0.170 176.503 176.600 0.123 0.000 0.941 5 E CA -0.594 55.867 56.400 0.101 0.000 0.784 5 E CB 1.702 31.477 29.700 0.125 0.000 1.115 5 E HN 0.147 nan 8.360 nan 0.000 0.399 6 T N 0.837 115.487 114.554 0.159 0.000 2.833 6 T HA 0.339 4.689 4.350 -0.000 0.000 0.292 6 T C 0.477 175.241 174.700 0.107 0.000 1.031 6 T CA -1.116 61.055 62.100 0.118 0.000 0.937 6 T CB 0.453 69.377 68.868 0.093 0.000 1.256 6 T HN 0.316 nan 8.240 nan 0.000 0.551 7 R N 1.382 121.881 120.500 -0.002 0.000 2.438 7 R HA 0.354 4.694 4.340 -0.000 0.000 0.287 7 R C -2.492 173.586 176.300 -0.370 0.000 1.077 7 R CA -2.273 53.747 56.100 -0.132 0.000 1.034 7 R CB -1.006 29.244 30.300 -0.082 0.000 0.993 7 R HN 0.508 nan 8.270 nan 0.000 0.459 8 P HA -0.032 nan 4.420 nan 0.000 0.267 8 P C -0.145 176.849 177.300 -0.510 0.000 1.195 8 P CA 0.399 62.801 63.100 -1.163 0.000 0.773 8 P CB 0.511 31.834 31.700 -0.629 0.000 0.837 9 N N -0.261 118.264 118.700 -0.291 0.000 2.823 9 N HA 0.110 4.850 4.740 -0.000 0.000 0.251 9 N C 0.460 176.077 175.510 0.178 0.000 1.392 9 N CA -0.425 52.664 53.050 0.065 0.000 0.864 9 N CB 0.633 39.227 38.487 0.179 0.000 1.481 9 N HN 0.315 nan 8.380 nan 0.000 0.508 10 H N -0.392 118.763 119.070 0.142 0.000 2.423 10 H HA 0.107 4.663 4.556 -0.000 0.000 0.297 10 H C 0.069 175.540 175.328 0.238 0.000 1.075 10 H CA 1.624 57.779 56.048 0.179 0.000 1.342 10 H CB 0.376 30.212 29.762 0.122 0.000 1.395 10 H HN 0.317 nan 8.280 nan 0.000 0.530 11 T N 1.074 115.829 114.554 0.335 0.000 2.888 11 T HA 0.501 4.851 4.350 -0.000 0.000 0.284 11 T C -0.060 174.804 174.700 0.273 0.000 1.017 11 T CA -0.824 61.442 62.100 0.276 0.000 1.022 11 T CB 1.943 70.983 68.868 0.286 0.000 1.013 11 T HN 0.174 nan 8.240 nan 0.000 0.465 12 I N -0.142 120.511 120.570 0.138 0.000 2.530 12 I HA 0.621 4.791 4.170 -0.000 0.000 0.297 12 I C -0.946 175.059 176.117 -0.187 0.000 1.011 12 I CA -1.441 59.859 61.300 0.001 0.000 1.107 12 I CB 1.301 39.242 38.000 -0.097 0.000 1.285 12 I HN 0.587 nan 8.210 nan 0.000 0.436 13 Y N 6.313 126.413 120.300 -0.334 0.000 2.313 13 Y HA 0.729 5.279 4.550 -0.000 0.000 0.332 13 Y C -0.867 174.781 175.900 -0.419 0.000 1.071 13 Y CA -0.349 57.418 58.100 -0.556 0.000 1.169 13 Y CB 1.031 39.270 38.460 -0.368 0.000 1.192 13 Y HN 0.523 nan 8.280 nan 0.000 0.487 14 I N 7.712 127.627 120.570 -1.090 0.000 2.498 14 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 14 I C -0.875 174.704 176.117 -0.897 0.000 1.032 14 I CA -0.742 60.093 61.300 -0.775 0.000 1.073 14 I CB 1.724 39.386 38.000 -0.564 0.000 1.251 14 I HN 0.743 nan 8.210 nan 0.000 0.426 15 N N 4.849 123.228 118.700 -0.534 0.000 3.167 15 N HA 0.288 5.028 4.740 -0.000 0.000 0.323 15 N C -0.448 174.986 175.510 -0.126 0.000 1.478 15 N CA -0.713 52.144 53.050 -0.322 0.000 0.753 15 N CB 1.401 39.797 38.487 -0.152 0.000 1.721 15 N HN 0.694 nan 8.380 nan 0.000 0.618 16 N N -0.227 118.444 118.700 -0.048 0.000 2.608 16 N HA -0.171 4.569 4.740 -0.000 0.000 0.273 16 N C -1.389 174.138 175.510 0.029 0.000 1.133 16 N CA 0.253 53.305 53.050 0.003 0.000 0.726 16 N CB -0.833 37.665 38.487 0.018 0.000 0.890 16 N HN 0.441 nan 8.380 nan 0.000 0.548 17 L N 1.001 122.242 121.223 0.029 0.000 2.333 17 L HA 0.405 4.745 4.340 -0.000 0.000 0.263 17 L C 0.440 177.343 176.870 0.055 0.000 1.014 17 L CA -1.040 53.849 54.840 0.082 0.000 0.820 17 L CB 1.429 43.531 42.059 0.072 0.000 1.352 17 L HN 0.202 nan 8.230 nan 0.000 0.421 18 N N 0.504 119.242 118.700 0.063 0.000 2.442 18 N HA 0.047 4.787 4.740 -0.000 0.000 0.265 18 N C 0.209 175.683 175.510 -0.059 0.000 1.138 18 N CA 0.269 53.316 53.050 -0.004 0.000 0.956 18 N CB 0.776 39.252 38.487 -0.018 0.000 1.067 18 N HN 0.532 nan 8.380 nan 0.000 0.474 19 E N 1.764 121.939 120.200 -0.042 0.000 2.489 19 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 19 E C 0.692 177.257 176.600 -0.059 0.000 1.057 19 E CA 0.180 56.554 56.400 -0.043 0.000 0.866 19 E CB 0.374 30.062 29.700 -0.020 0.000 0.916 19 E HN 0.460 nan 8.360 nan 0.000 0.500 20 K N 0.283 120.634 120.400 -0.080 0.000 2.228 20 K HA 0.024 4.344 4.320 -0.000 0.000 0.202 20 K C 0.222 176.758 176.600 -0.107 0.000 1.051 20 K CA 0.349 56.588 56.287 -0.079 0.000 0.960 20 K CB 0.131 32.588 32.500 -0.071 0.000 0.743 20 K HN 0.019 nan 8.250 nan 0.000 0.458 21 I N 2.021 122.485 120.570 -0.178 0.000 2.648 21 I HA -0.061 4.109 4.170 -0.000 0.000 0.284 21 I C 0.424 176.478 176.117 -0.104 0.000 1.153 21 I CA 0.233 61.413 61.300 -0.201 0.000 1.426 21 I CB 0.602 38.364 38.000 -0.398 0.000 1.381 21 I HN -0.028 nan 8.210 nan 0.000 0.571 22 K N 4.884 125.243 120.400 -0.068 0.000 2.149 22 K HA 0.080 4.400 4.320 -0.000 0.000 0.245 22 K C 1.145 177.734 176.600 -0.019 0.000 1.024 22 K CA -0.508 55.759 56.287 -0.034 0.000 0.899 22 K CB 0.562 33.051 32.500 -0.019 0.000 1.038 22 K HN 0.479 nan 8.250 nan 0.000 0.496 23 K N 1.127 121.522 120.400 -0.009 0.000 2.057 23 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 23 K C 1.234 177.839 176.600 0.009 0.000 1.050 23 K CA 2.041 58.328 56.287 0.001 0.000 0.935 23 K CB -0.013 32.487 32.500 -0.000 0.000 0.715 23 K HN 0.521 nan 8.250 nan 0.000 0.439 24 D N 0.317 120.721 120.400 0.006 0.000 2.183 24 D HA -0.130 4.510 4.640 -0.000 0.000 0.203 24 D C 1.790 178.105 176.300 0.025 0.000 0.969 24 D CA 0.920 54.926 54.000 0.010 0.000 0.842 24 D CB 0.246 41.050 40.800 0.006 0.000 0.957 24 D HN 0.328 nan 8.370 nan 0.000 0.484 25 E N -0.705 119.512 120.200 0.030 0.000 2.076 25 E HA -0.105 4.244 4.350 -0.000 0.000 0.190 25 E C 1.911 178.571 176.600 0.099 0.000 0.979 25 E CA 0.275 56.708 56.400 0.055 0.000 0.807 25 E CB 0.019 29.743 29.700 0.039 0.000 0.761 25 E HN 0.191 nan 8.360 nan 0.000 0.454 26 L N 1.348 122.623 121.223 0.088 0.000 2.217 26 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 26 L C 1.907 178.872 176.870 0.159 0.000 1.107 26 L CA 1.463 56.397 54.840 0.156 0.000 0.783 26 L CB -0.040 42.083 42.059 0.106 0.000 0.919 26 L HN -0.044 nan 8.230 nan 0.000 0.442 27 K N -0.731 119.725 120.400 0.093 0.000 2.211 27 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 27 K C 1.951 178.611 176.600 0.101 0.000 1.050 27 K CA 1.075 57.405 56.287 0.071 0.000 0.945 27 K CB 0.021 32.535 32.500 0.023 0.000 0.732 27 K HN 0.351 nan 8.250 nan 0.000 0.451 28 K N 0.206 120.675 120.400 0.115 0.000 2.076 28 K HA 0.000 4.320 4.320 -0.000 0.000 0.204 28 K C 2.181 178.904 176.600 0.204 0.000 1.051 28 K CA 1.028 57.396 56.287 0.134 0.000 0.949 28 K CB 0.064 32.625 32.500 0.102 0.000 0.726 28 K HN -0.062 nan 8.250 nan 0.000 0.443 29 S N 1.563 117.411 115.700 0.246 0.000 2.399 29 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 29 S C 1.835 176.643 174.600 0.347 0.000 1.022 29 S CA 1.037 59.429 58.200 0.321 0.000 0.983 29 S CB -0.166 63.319 63.200 0.475 0.000 0.803 29 S HN 0.188 nan 8.310 nan 0.000 0.480 30 L N -0.138 121.262 121.223 0.294 0.000 2.341 30 L HA 0.076 4.416 4.340 -0.000 0.000 0.214 30 L C 1.878 178.900 176.870 0.253 0.000 1.115 30 L CA 0.858 55.846 54.840 0.247 0.000 0.820 30 L CB -0.413 41.695 42.059 0.081 0.000 0.944 30 L HN 0.266 nan 8.230 nan 0.000 0.452 31 H N -0.278 118.871 119.070 0.131 0.000 2.547 31 H HA 0.183 4.738 4.556 -0.000 0.000 0.274 31 H C 1.261 176.658 175.328 0.116 0.000 1.024 31 H CA 0.507 56.620 56.048 0.108 0.000 1.155 31 H CB 0.381 30.188 29.762 0.074 0.000 1.344 31 H HN 0.284 nan 8.280 nan 0.000 0.598 32 A N -1.043 121.859 122.820 0.137 0.000 1.933 32 A HA 0.165 4.485 4.320 -0.000 0.000 0.198 32 A C 1.640 179.262 177.584 0.062 0.000 1.617 32 A CA 0.013 52.101 52.037 0.085 0.000 1.039 32 A CB -0.025 19.040 19.000 0.107 0.000 1.066 32 A HN 0.239 nan 8.150 nan 0.000 0.484 33 I N -1.047 119.568 120.570 0.076 0.000 2.333 33 I HA 0.011 4.181 4.170 -0.000 0.000 0.246 33 I C 1.716 177.772 176.117 -0.101 0.000 1.106 33 I CA 1.440 62.699 61.300 -0.069 0.000 1.411 33 I CB -0.162 37.713 38.000 -0.208 0.000 1.082 33 I HN 0.326 nan 8.210 nan 0.000 0.420 34 F N -0.223 119.766 119.950 0.066 0.000 2.746 34 F HA 0.003 4.530 4.527 -0.000 0.000 0.297 34 F C 2.582 178.543 175.800 0.267 0.000 1.113 34 F CA 0.572 58.672 58.000 0.167 0.000 1.367 34 F CB -0.378 38.663 39.000 0.068 0.000 1.111 34 F HN 0.018 nan 8.300 nan 0.000 0.590 35 S N 0.885 116.728 115.700 0.237 0.000 2.447 35 S HA -0.202 4.267 4.470 -0.000 0.000 0.233 35 S C 1.886 176.550 174.600 0.107 0.000 1.006 35 S CA 0.933 59.187 58.200 0.091 0.000 0.957 35 S CB -0.493 62.596 63.200 -0.184 0.000 0.773 35 S HN 0.494 nan 8.310 nan 0.000 0.507 36 R N -0.007 120.553 120.500 0.099 0.000 2.240 36 R HA 0.345 4.685 4.340 -0.000 0.000 0.203 36 R C 1.244 177.504 176.300 -0.067 0.000 1.011 36 R CA 0.585 56.679 56.100 -0.010 0.000 1.007 36 R CB -1.161 29.086 30.300 -0.089 0.000 0.911 36 R HN 0.411 nan 8.270 nan 0.000 0.468 37 F N 0.831 120.772 119.950 -0.014 0.000 2.661 37 F HA 0.326 4.853 4.527 -0.000 0.000 0.298 37 F C 1.017 176.768 175.800 -0.082 0.000 1.137 37 F CA 1.114 59.072 58.000 -0.069 0.000 1.454 37 F CB 0.503 39.447 39.000 -0.093 0.000 1.103 37 F HN 0.353 nan 8.300 nan 0.000 0.577 38 G N -0.181 108.741 108.800 0.203 0.000 2.352 38 G HA2 0.041 4.001 3.960 -0.000 0.000 0.305 38 G HA3 0.041 4.001 3.960 -0.000 0.000 0.305 38 G C -1.689 173.402 174.900 0.319 0.000 1.537 38 G CA -1.075 44.142 45.100 0.196 0.000 0.959 38 G HN -0.100 nan 8.290 nan 0.000 0.668 39 Q N 0.025 119.961 119.800 0.227 0.000 2.289 39 Q HA 0.395 4.735 4.340 -0.000 0.000 0.273 39 Q C 0.212 176.336 176.000 0.207 0.000 1.029 39 Q CA -0.098 55.809 55.803 0.173 0.000 0.896 39 Q CB 0.377 29.186 28.738 0.119 0.000 1.182 39 Q HN 0.433 nan 8.270 nan 0.000 0.385 40 I N 5.193 125.828 120.570 0.108 0.000 2.371 40 I HA -0.027 4.143 4.170 -0.000 0.000 0.290 40 I C 0.943 177.095 176.117 0.057 0.000 1.028 40 I CA -0.221 61.081 61.300 0.003 0.000 1.345 40 I CB 0.755 38.739 38.000 -0.027 0.000 1.407 40 I HN 0.715 nan 8.210 nan 0.000 0.501 41 L N 3.703 124.937 121.223 0.019 0.000 2.034 41 L HA 0.069 4.409 4.340 -0.000 0.000 0.203 41 L C 0.438 177.319 176.870 0.019 0.000 1.074 41 L CA 1.458 56.320 54.840 0.037 0.000 0.748 41 L CB -0.038 42.044 42.059 0.039 0.000 0.905 41 L HN 0.680 nan 8.230 nan 0.000 0.439 42 D N -2.140 118.252 120.400 -0.014 0.000 2.655 42 D HA 0.474 5.114 4.640 -0.000 0.000 0.229 42 D C -1.311 174.966 176.300 -0.038 0.000 1.229 42 D CA -0.451 53.538 54.000 -0.019 0.000 0.807 42 D CB 1.823 42.612 40.800 -0.019 0.000 1.514 42 D HN -0.103 nan 8.370 nan 0.000 0.444 43 I N 2.157 122.711 120.570 -0.027 0.000 2.418 43 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 43 I C -0.755 175.360 176.117 -0.002 0.000 1.008 43 I CA -0.875 60.410 61.300 -0.025 0.000 1.104 43 I CB 1.610 39.594 38.000 -0.025 0.000 1.264 43 I HN 0.170 nan 8.210 nan 0.000 0.438 44 L N 7.523 128.766 121.223 0.034 0.000 2.262 44 L HA 0.574 4.914 4.340 -0.000 0.000 0.288 44 L C -0.448 176.478 176.870 0.093 0.000 1.035 44 L CA -0.450 54.415 54.840 0.041 0.000 0.820 44 L CB 1.413 43.467 42.059 -0.009 0.000 1.204 44 L HN 0.298 nan 8.230 nan 0.000 0.424 45 V N 2.678 122.622 119.914 0.050 0.000 2.638 45 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 45 V C -0.188 175.927 176.094 0.036 0.000 1.052 45 V CA -0.487 61.843 62.300 0.050 0.000 0.885 45 V CB 2.312 34.149 31.823 0.023 0.000 0.999 45 V HN 0.814 nan 8.190 nan 0.000 0.424 46 S N 2.993 118.720 115.700 0.044 0.000 2.548 46 S HA 0.578 5.048 4.470 -0.000 0.000 0.286 46 S C 0.314 174.929 174.600 0.024 0.000 1.098 46 S CA -0.762 57.455 58.200 0.029 0.000 0.930 46 S CB 1.828 65.048 63.200 0.032 0.000 1.070 46 S HN 0.681 nan 8.310 nan 0.000 0.480 47 R N 1.322 121.831 120.500 0.014 0.000 2.362 47 R HA 0.153 4.493 4.340 -0.000 0.000 0.227 47 R C 0.642 176.949 176.300 0.011 0.000 0.905 47 R CA 0.063 56.168 56.100 0.008 0.000 1.067 47 R CB -0.214 30.086 30.300 -0.000 0.000 1.078 47 R HN 0.730 nan 8.270 nan 0.000 0.516 48 S N 0.496 116.206 115.700 0.016 0.000 2.579 48 S HA 0.003 4.473 4.470 -0.000 0.000 0.275 48 S C 1.427 176.040 174.600 0.023 0.000 1.345 48 S CA -0.581 57.629 58.200 0.017 0.000 1.031 48 S CB 1.134 64.344 63.200 0.017 0.000 0.892 48 S HN 0.116 nan 8.310 nan 0.000 0.529 49 L N 0.999 122.234 121.223 0.019 0.000 2.089 49 L HA -0.129 4.211 4.340 -0.000 0.000 0.213 49 L C 2.399 179.288 176.870 0.031 0.000 1.079 49 L CA 2.094 56.947 54.840 0.021 0.000 0.758 49 L CB -0.656 41.413 42.059 0.017 0.000 0.891 49 L HN 0.883 nan 8.230 nan 0.000 0.433 50 K N -1.736 118.686 120.400 0.036 0.000 2.243 50 K HA 0.029 4.349 4.320 -0.000 0.000 0.201 50 K C 1.469 178.113 176.600 0.075 0.000 1.051 50 K CA 1.068 57.384 56.287 0.049 0.000 0.970 50 K CB 0.156 32.681 32.500 0.041 0.000 0.755 50 K HN 0.218 nan 8.250 nan 0.000 0.465 51 M N 1.337 120.979 119.600 0.070 0.000 2.313 51 M HA 0.147 4.627 4.480 -0.000 0.000 0.273 51 M C -0.368 175.975 176.300 0.072 0.000 1.049 51 M CA -0.023 55.335 55.300 0.097 0.000 1.004 51 M CB 0.350 33.005 32.600 0.091 0.000 1.461 51 M HN 0.007 nan 8.290 nan 0.000 0.514 52 R N 0.297 120.825 120.500 0.046 0.000 2.594 52 R HA 0.442 4.782 4.340 -0.000 0.000 0.272 52 R C 0.892 177.199 176.300 0.012 0.000 1.074 52 R CA 0.709 56.824 56.100 0.024 0.000 1.105 52 R CB -0.178 30.131 30.300 0.016 0.000 1.008 52 R HN 0.291 nan 8.270 nan 0.000 0.472 53 G N 0.972 109.768 108.800 -0.007 0.000 2.179 53 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 53 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 53 G C -0.391 174.460 174.900 -0.081 0.000 1.010 53 G CA 0.529 45.614 45.100 -0.026 0.000 0.736 53 G HN 0.673 nan 8.290 nan 0.000 0.513 54 Q N -0.993 118.753 119.800 -0.090 0.000 2.372 54 Q HA 0.756 5.096 4.340 -0.000 0.000 0.273 54 Q C -0.292 175.600 176.000 -0.180 0.000 1.078 54 Q CA -0.152 55.523 55.803 -0.212 0.000 0.806 54 Q CB 2.426 31.102 28.738 -0.103 0.000 1.332 54 Q HN 0.957 nan 8.270 nan 0.000 0.435 55 A N 1.801 124.402 122.820 -0.365 0.000 2.475 55 A HA 0.830 5.150 4.320 -0.000 0.000 0.301 55 A C -1.760 175.566 177.584 -0.430 0.000 1.059 55 A CA -0.480 51.404 52.037 -0.255 0.000 0.710 55 A CB 0.994 19.843 19.000 -0.252 0.000 1.288 55 A HN 0.593 nan 8.150 nan 0.000 0.408 56 F N 1.377 121.232 119.950 -0.159 0.000 2.427 56 F HA 0.517 5.044 4.527 -0.000 0.000 0.348 56 F C -0.117 175.565 175.800 -0.197 0.000 1.125 56 F CA -0.509 57.410 58.000 -0.136 0.000 0.989 56 F CB 2.400 41.366 39.000 -0.056 0.000 1.165 56 F HN 0.280 nan 8.300 nan 0.000 0.442 57 V N 5.631 125.452 119.914 -0.155 0.000 2.357 57 V HA 0.392 4.512 4.120 -0.000 0.000 0.284 57 V C 0.041 175.904 176.094 -0.384 0.000 1.018 57 V CA -0.712 61.372 62.300 -0.360 0.000 0.841 57 V CB 1.296 32.742 31.823 -0.629 0.000 0.991 57 V HN 0.514 nan 8.190 nan 0.000 0.437 58 I N 5.658 126.037 120.570 -0.318 0.000 2.315 58 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 58 I C -0.414 175.533 176.117 -0.283 0.000 1.006 58 I CA 0.061 61.260 61.300 -0.169 0.000 1.265 58 I CB 0.647 38.628 38.000 -0.031 0.000 1.387 58 I HN 0.377 nan 8.210 nan 0.000 0.475 59 F N 4.721 124.748 119.950 0.128 0.000 2.457 59 F HA 0.389 4.915 4.527 -0.000 0.000 0.330 59 F C 1.431 177.345 175.800 0.189 0.000 1.069 59 F CA -0.718 57.355 58.000 0.121 0.000 1.009 59 F CB 1.034 40.081 39.000 0.078 0.000 1.276 59 F HN 0.369 nan 8.300 nan 0.000 0.492 60 K N -0.129 120.490 120.400 0.364 0.000 2.076 60 K HA 0.033 4.353 4.320 -0.000 0.000 0.204 60 K C -0.106 176.655 176.600 0.267 0.000 1.051 60 K CA 1.237 57.696 56.287 0.287 0.000 0.949 60 K CB 0.180 32.794 32.500 0.191 0.000 0.726 60 K HN 0.629 nan 8.250 nan 0.000 0.443 61 E N -0.518 119.754 120.200 0.120 0.000 2.299 61 E HA 0.100 4.450 4.350 -0.000 0.000 0.265 61 E C 0.775 177.276 176.600 -0.164 0.000 0.911 61 E CA -0.490 55.878 56.400 -0.054 0.000 0.789 61 E CB 2.287 31.984 29.700 -0.005 0.000 1.246 61 E HN -0.156 nan 8.360 nan 0.000 0.427 62 V N 0.854 120.620 119.914 -0.247 0.000 2.515 62 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 62 V C 2.220 178.256 176.094 -0.096 0.000 1.058 62 V CA 2.147 64.339 62.300 -0.180 0.000 1.064 62 V CB -0.855 30.872 31.823 -0.160 0.000 0.675 62 V HN 0.751 nan 8.190 nan 0.000 0.461 63 S N 0.354 116.002 115.700 -0.088 0.000 2.419 63 S HA -0.199 4.271 4.470 -0.000 0.000 0.233 63 S C 1.996 176.530 174.600 -0.110 0.000 1.016 63 S CA 1.605 59.766 58.200 -0.066 0.000 0.974 63 S CB -0.590 62.583 63.200 -0.045 0.000 0.786 63 S HN 0.542 nan 8.310 nan 0.000 0.492 64 S N 2.308 117.877 115.700 -0.217 0.000 2.368 64 S HA 0.135 4.604 4.470 -0.000 0.000 0.224 64 S C 2.281 176.470 174.600 -0.684 0.000 1.029 64 S CA 1.030 58.962 58.200 -0.447 0.000 0.988 64 S CB -0.672 62.131 63.200 -0.663 0.000 0.838 64 S HN 0.799 nan 8.310 nan 0.000 0.462 65 A N 1.258 123.737 122.820 -0.569 0.000 1.970 65 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 65 A C 2.258 179.792 177.584 -0.084 0.000 1.170 65 A CA 1.519 53.388 52.037 -0.281 0.000 0.645 65 A CB -1.066 18.004 19.000 0.116 0.000 0.816 65 A HN 0.463 nan 8.150 nan 0.000 0.447 66 T N 0.523 115.084 114.554 0.011 0.000 2.788 66 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 66 T C 1.887 176.605 174.700 0.030 0.000 1.044 66 T CA 1.670 63.826 62.100 0.094 0.000 1.139 66 T CB -0.357 68.568 68.868 0.095 0.000 0.867 66 T HN 0.564 nan 8.240 nan 0.000 0.454 67 N N 1.173 119.886 118.700 0.022 0.000 2.300 67 N HA 0.101 4.841 4.740 -0.000 0.000 0.179 67 N C 1.874 177.409 175.510 0.041 0.000 1.016 67 N CA 0.984 54.089 53.050 0.092 0.000 0.876 67 N CB -0.377 38.219 38.487 0.183 0.000 0.979 67 N HN 0.346 nan 8.380 nan 0.000 0.432 68 A N 0.106 122.808 122.820 -0.198 0.000 2.015 68 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 68 A C 2.077 179.518 177.584 -0.239 0.000 1.163 68 A CA 0.795 52.492 52.037 -0.567 0.000 0.646 68 A CB -0.639 18.095 19.000 -0.444 0.000 0.806 68 A HN 0.378 nan 8.150 nan 0.000 0.448 69 L N -0.892 120.240 121.223 -0.152 0.000 2.141 69 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 69 L C 2.401 179.228 176.870 -0.072 0.000 1.094 69 L CA 1.716 56.473 54.840 -0.139 0.000 0.763 69 L CB -0.194 41.756 42.059 -0.181 0.000 0.908 69 L HN 0.325 nan 8.230 nan 0.000 0.437 70 R N -2.239 118.241 120.500 -0.034 0.000 2.103 70 R HA 0.071 4.411 4.340 -0.000 0.000 0.212 70 R C 2.396 178.709 176.300 0.022 0.000 1.107 70 R CA 0.948 57.051 56.100 0.005 0.000 1.025 70 R CB -0.438 29.879 30.300 0.028 0.000 0.929 70 R HN 0.257 nan 8.270 nan 0.000 0.456 71 S N 0.150 115.878 115.700 0.046 0.000 2.402 71 S HA 0.012 4.482 4.470 -0.000 0.000 0.229 71 S C 1.441 176.069 174.600 0.048 0.000 1.021 71 S CA 0.984 59.245 58.200 0.101 0.000 0.974 71 S CB 0.204 63.579 63.200 0.292 0.000 0.800 71 S HN 0.113 nan 8.310 nan 0.000 0.484 72 M N 1.450 120.999 119.600 -0.086 0.000 2.475 72 M HA 0.331 4.811 4.480 -0.000 0.000 0.283 72 M C 0.087 176.400 176.300 0.022 0.000 1.165 72 M CA -0.011 55.217 55.300 -0.120 0.000 0.976 72 M CB -0.170 32.140 32.600 -0.484 0.000 1.428 72 M HN 0.261 nan 8.290 nan 0.000 0.495 73 Q N 0.969 120.788 119.800 0.032 0.000 2.297 73 Q HA 0.387 4.727 4.340 -0.000 0.000 0.267 73 Q C 1.073 177.123 176.000 0.082 0.000 1.006 73 Q CA 1.367 57.195 55.803 0.041 0.000 0.896 73 Q CB 0.323 29.072 28.738 0.018 0.000 1.186 73 Q HN 0.673 nan 8.270 nan 0.000 0.392 74 G N 3.907 112.758 108.800 0.084 0.000 2.160 74 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.251 74 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.251 74 G C -0.225 174.747 174.900 0.121 0.000 1.008 74 G CA 0.106 45.255 45.100 0.083 0.000 0.724 74 G HN 0.656 nan 8.290 nan 0.000 0.514 75 F N 2.077 122.042 119.950 0.025 0.000 2.557 75 F HA 0.457 4.984 4.527 -0.000 0.000 0.384 75 F C -1.505 174.358 175.800 0.107 0.000 1.057 75 F CA -1.870 56.163 58.000 0.053 0.000 1.169 75 F CB 0.757 39.784 39.000 0.045 0.000 1.070 75 F HN -0.013 nan 8.300 nan 0.000 0.554 76 P HA 0.012 nan 4.420 nan 0.000 0.269 76 P C -1.109 176.133 177.300 -0.096 0.000 1.263 76 P CA 0.370 63.360 63.100 -0.184 0.000 0.813 76 P CB -0.125 31.421 31.700 -0.257 0.000 0.868 77 F N 4.584 124.544 119.950 0.017 0.000 2.402 77 F HA 0.315 4.842 4.527 -0.000 0.000 0.355 77 F C 0.124 176.034 175.800 0.183 0.000 1.123 77 F CA -0.662 57.424 58.000 0.145 0.000 1.021 77 F CB 0.402 39.589 39.000 0.313 0.000 1.160 77 F HN 0.293 nan 8.300 nan 0.000 0.451 78 Y N 4.138 124.298 120.300 -0.232 0.000 3.108 78 Y HA -0.300 4.250 4.550 -0.000 0.000 0.208 78 Y C 0.644 176.509 175.900 -0.059 0.000 1.245 78 Y CA 0.885 58.889 58.100 -0.160 0.000 1.171 78 Y CB -1.985 36.392 38.460 -0.139 0.000 1.331 78 Y HN 0.670 nan 8.280 nan 0.000 0.534 79 D N -1.166 119.245 120.400 0.017 0.000 2.870 79 D HA -0.211 4.429 4.640 -0.000 0.000 0.228 79 D C -0.060 176.268 176.300 0.048 0.000 1.147 79 D CA 1.569 55.576 54.000 0.013 0.000 0.757 79 D CB -0.514 40.292 40.800 0.011 0.000 1.091 79 D HN 0.605 nan 8.370 nan 0.000 0.429 80 K N -0.453 120.000 120.400 0.088 0.000 2.468 80 K HA 0.415 4.735 4.320 -0.000 0.000 0.252 80 K C -2.818 173.848 176.600 0.109 0.000 0.932 80 K CA -1.907 54.439 56.287 0.097 0.000 0.794 80 K CB 2.610 35.184 32.500 0.124 0.000 1.241 80 K HN -0.242 nan 8.250 nan 0.000 0.428 81 P HA 0.038 nan 4.420 nan 0.000 0.269 81 P C -0.592 176.758 177.300 0.083 0.000 1.263 81 P CA -0.013 63.127 63.100 0.066 0.000 0.813 81 P CB 0.311 32.034 31.700 0.038 0.000 0.868 82 M N 5.023 124.695 119.600 0.121 0.000 2.184 82 M HA 0.158 4.638 4.480 -0.000 0.000 0.351 82 M C -0.122 176.197 176.300 0.033 0.000 1.395 82 M CA 0.192 55.543 55.300 0.085 0.000 1.117 82 M CB 0.322 32.998 32.600 0.125 0.000 1.708 82 M HN 0.217 nan 8.290 nan 0.000 0.468 83 R N 5.405 125.895 120.500 -0.017 0.000 2.486 83 R HA 0.715 5.055 4.340 -0.000 0.000 0.286 83 R C -1.111 175.137 176.300 -0.087 0.000 0.999 83 R CA -0.610 55.473 56.100 -0.028 0.000 0.993 83 R CB 1.449 31.746 30.300 -0.005 0.000 1.084 83 R HN 0.746 nan 8.270 nan 0.000 0.487 84 I N 1.632 122.157 120.570 -0.076 0.000 2.533 84 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 84 I C -0.295 175.759 176.117 -0.105 0.000 1.056 84 I CA -0.617 60.604 61.300 -0.132 0.000 1.057 84 I CB 2.119 40.024 38.000 -0.158 0.000 1.240 84 I HN 0.368 nan 8.210 nan 0.000 0.423 85 Q N 3.281 123.039 119.800 -0.070 0.000 2.528 85 Q HA 0.518 4.858 4.340 -0.000 0.000 0.289 85 Q C -1.660 174.281 176.000 -0.097 0.000 1.091 85 Q CA -1.055 54.719 55.803 -0.048 0.000 0.797 85 Q CB 3.016 31.808 28.738 0.090 0.000 1.466 85 Q HN 0.396 nan 8.270 nan 0.000 0.436 86 Y N 0.315 120.647 120.300 0.053 0.000 2.309 86 Y HA 0.367 4.917 4.550 -0.000 0.000 0.327 86 Y C 0.389 176.334 175.900 0.075 0.000 1.172 86 Y CA -0.371 57.766 58.100 0.061 0.000 1.280 86 Y CB 1.002 39.490 38.460 0.046 0.000 1.234 86 Y HN 0.607 nan 8.280 nan 0.000 0.512 87 A N 3.586 126.590 122.820 0.307 0.000 2.488 87 A HA 0.156 4.476 4.320 -0.000 0.000 0.249 87 A C 0.927 178.625 177.584 0.191 0.000 1.083 87 A CA -0.429 51.776 52.037 0.280 0.000 0.768 87 A CB 0.189 19.425 19.000 0.394 0.000 1.017 87 A HN 0.967 nan 8.150 nan 0.000 0.496 88 K N 0.561 121.037 120.400 0.126 0.000 2.486 88 K HA 0.039 4.359 4.320 -0.000 0.000 0.194 88 K C -0.288 176.348 176.600 0.060 0.000 1.033 88 K CA 0.968 57.296 56.287 0.069 0.000 1.004 88 K CB 0.099 32.612 32.500 0.023 0.000 0.798 88 K HN 0.776 nan 8.250 nan 0.000 0.495 89 T N 0.154 114.756 114.554 0.080 0.000 2.916 89 T HA 0.198 4.548 4.350 -0.000 0.000 0.305 89 T C -1.055 173.679 174.700 0.057 0.000 1.119 89 T CA -1.065 61.063 62.100 0.047 0.000 1.008 89 T CB 2.096 70.972 68.868 0.014 0.000 1.129 89 T HN -0.142 nan 8.240 nan 0.000 0.480 90 D N 1.393 121.814 120.400 0.035 0.000 2.362 90 D HA 0.419 5.059 4.640 -0.000 0.000 0.242 90 D C 0.308 176.603 176.300 -0.008 0.000 1.132 90 D CA 0.248 54.266 54.000 0.030 0.000 0.907 90 D CB 0.603 41.410 40.800 0.012 0.000 1.195 90 D HN 0.348 nan 8.370 nan 0.000 0.429 91 S N 0.623 116.315 115.700 -0.013 0.000 2.593 91 S HA 0.017 4.487 4.470 -0.000 0.000 0.269 91 S C 0.773 175.339 174.600 -0.056 0.000 1.334 91 S CA -0.651 57.520 58.200 -0.049 0.000 1.015 91 S CB 0.654 63.832 63.200 -0.037 0.000 0.912 91 S HN 0.387 nan 8.310 nan 0.000 0.541 92 D N 0.641 121.003 120.400 -0.064 0.000 2.269 92 D HA -0.037 4.603 4.640 -0.000 0.000 0.208 92 D C 1.518 177.789 176.300 -0.049 0.000 0.963 92 D CA 0.870 54.838 54.000 -0.054 0.000 0.864 92 D CB 0.056 40.822 40.800 -0.056 0.000 0.936 92 D HN 0.322 nan 8.370 nan 0.000 0.505 93 I N 0.568 121.107 120.570 -0.051 0.000 2.703 93 I HA -0.071 4.098 4.170 -0.000 0.000 0.259 93 I C 2.204 178.283 176.117 -0.062 0.000 1.151 93 I CA 0.310 61.582 61.300 -0.047 0.000 1.470 93 I CB -0.412 37.566 38.000 -0.037 0.000 1.112 93 I HN -0.041 nan 8.210 nan 0.000 0.437 94 I N 1.509 122.029 120.570 -0.083 0.000 2.286 94 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 94 I C 2.720 178.760 176.117 -0.129 0.000 1.104 94 I CA 1.218 62.429 61.300 -0.148 0.000 1.397 94 I CB -1.348 36.530 38.000 -0.203 0.000 1.072 94 I HN 0.073 nan 8.210 nan 0.000 0.417 95 A N 0.648 123.418 122.820 -0.083 0.000 2.067 95 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 95 A C 2.174 179.730 177.584 -0.047 0.000 1.158 95 A CA 1.142 53.144 52.037 -0.058 0.000 0.661 95 A CB -0.427 18.548 19.000 -0.041 0.000 0.801 95 A HN 0.363 nan 8.150 nan 0.000 0.452 96 K N -1.105 119.267 120.400 -0.047 0.000 2.459 96 K HA 0.206 4.526 4.320 -0.000 0.000 0.193 96 K C 1.374 177.954 176.600 -0.033 0.000 1.030 96 K CA 0.572 56.839 56.287 -0.035 0.000 1.026 96 K CB -0.001 32.481 32.500 -0.031 0.000 0.809 96 K HN 0.522 nan 8.250 nan 0.000 0.504 97 M N -0.117 119.455 119.600 -0.045 0.000 2.567 97 M HA 0.060 4.540 4.480 -0.000 0.000 0.261 97 M C 0.574 176.854 176.300 -0.033 0.000 1.180 97 M CA 0.368 55.645 55.300 -0.038 0.000 1.143 97 M CB 0.400 32.972 32.600 -0.048 0.000 1.319 97 M HN -0.097 nan 8.290 nan 0.000 0.490 98 K N 0.000 120.374 120.400 -0.044 0.000 2.780 98 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 98 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 98 K CB 0.000 32.482 32.500 -0.031 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543