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 2w0l_1_D DATA FIRST_RESID 1 DATA SEQUENCE NFMLTQPPSX VSESPGKTVT IScTRSGIAS NYVQWYQQRP GSSPTTVIYE DATA SEQUENCE DNQRPSGVPD RFSGSDSSNS ASLTISGLKT EDEADYYcQS YDSSHVVFGG DATA SEQUENCE GTKLTVL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.604 175.510 0.156 0.000 1.280 1 N CA 0.000 53.077 53.050 0.045 0.000 0.885 1 N CB 0.000 38.490 38.487 0.004 0.000 1.341 2 F N 0.261 120.222 119.950 0.018 0.000 2.645 2 F HA 0.745 5.271 4.527 -0.000 0.000 0.310 2 F C -1.270 174.537 175.800 0.013 0.000 1.102 2 F CA -1.041 56.967 58.000 0.012 0.000 0.952 2 F CB 1.153 40.156 39.000 0.005 0.000 1.326 2 F HN -0.219 nan 8.300 nan 0.000 0.456 3 M N 2.355 122.084 119.600 0.215 0.000 2.654 3 M HA 0.598 5.077 4.480 -0.001 0.000 0.310 3 M C -1.334 175.126 176.300 0.268 0.000 1.211 3 M CA -0.842 54.543 55.300 0.142 0.000 0.947 3 M CB 2.302 34.957 32.600 0.091 0.000 1.647 3 M HN 0.611 nan 8.290 nan 0.000 0.481 4 L N 1.469 122.799 121.223 0.178 0.000 2.342 4 L HA 0.459 4.798 4.340 -0.001 0.000 0.276 4 L C -0.171 176.768 176.870 0.115 0.000 0.997 4 L CA -0.612 54.321 54.840 0.154 0.000 0.838 4 L CB 1.721 43.853 42.059 0.122 0.000 1.224 4 L HN 0.703 nan 8.230 nan 0.000 0.416 5 T N 0.616 115.233 114.554 0.105 0.000 2.824 5 T HA 0.625 4.975 4.350 -0.001 0.000 0.280 5 T C -0.482 174.284 174.700 0.111 0.000 0.995 5 T CA -0.549 61.611 62.100 0.101 0.000 1.009 5 T CB 1.833 70.751 68.868 0.085 0.000 0.955 5 T HN 0.587 nan 8.240 nan 0.000 0.452 6 Q N 2.449 122.321 119.800 0.120 0.000 2.413 6 Q HA 0.535 4.875 4.340 -0.001 0.000 0.276 6 Q C -2.577 173.488 176.000 0.109 0.000 1.099 6 Q CA -2.407 53.480 55.803 0.141 0.000 0.814 6 Q CB 2.394 31.236 28.738 0.174 0.000 1.379 6 Q HN 0.602 nan 8.270 nan 0.000 0.436 7 P HA 0.122 nan 4.420 nan 0.000 0.275 7 P C -2.342 174.998 177.300 0.067 0.000 1.227 7 P CA -1.293 61.850 63.100 0.071 0.000 0.781 7 P CB 0.794 32.528 31.700 0.057 0.000 0.906 8 P HA -0.072 nan 4.420 nan 0.000 0.219 8 P C 0.235 177.560 177.300 0.041 0.000 1.150 8 P CA 1.229 64.358 63.100 0.048 0.000 0.814 8 P CB 0.158 31.883 31.700 0.042 0.000 0.787 12 S N 3.863 119.557 115.700 -0.009 0.000 2.579 12 S HA 1.004 5.474 4.470 -0.001 0.000 0.272 12 S C -1.204 173.383 174.600 -0.022 0.000 1.141 12 S CA -0.571 57.624 58.200 -0.009 0.000 0.843 12 S CB 2.562 65.761 63.200 -0.001 0.000 1.122 12 S HN 1.306 nan 8.310 nan 0.000 0.468 13 E N -0.120 120.066 120.200 -0.023 0.000 2.392 13 E HA 0.542 4.892 4.350 -0.001 0.000 0.281 13 E C -1.394 175.190 176.600 -0.027 0.000 1.088 13 E CA -0.360 56.021 56.400 -0.032 0.000 0.850 13 E CB 1.842 31.511 29.700 -0.052 0.000 1.267 13 E HN 0.697 nan 8.360 nan 0.000 0.438 14 S N 2.336 118.019 115.700 -0.028 0.000 2.617 14 S HA 0.545 5.014 4.470 -0.001 0.000 0.269 14 S C -2.366 172.216 174.600 -0.029 0.000 1.292 14 S CA -0.952 57.234 58.200 -0.023 0.000 1.010 14 S CB 0.626 63.814 63.200 -0.021 0.000 0.944 14 S HN 0.363 nan 8.310 nan 0.000 0.536 15 P HA 0.170 nan 4.420 nan 0.000 0.266 15 P C 0.944 178.224 177.300 -0.032 0.000 1.195 15 P CA 0.938 64.023 63.100 -0.025 0.000 0.768 15 P CB 0.128 31.819 31.700 -0.015 0.000 0.838 16 G N 0.817 109.592 108.800 -0.042 0.000 2.234 16 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.260 16 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.260 16 G C 0.405 175.271 174.900 -0.057 0.000 0.987 16 G CA 0.070 45.143 45.100 -0.046 0.000 0.625 16 G HN 0.509 nan 8.290 nan 0.000 0.532 17 K N 0.347 120.710 120.400 -0.061 0.000 2.362 17 K HA 0.601 4.921 4.320 -0.001 0.000 0.245 17 K C 0.011 176.553 176.600 -0.095 0.000 1.040 17 K CA 0.008 56.254 56.287 -0.068 0.000 0.961 17 K CB 0.380 32.846 32.500 -0.058 0.000 1.252 17 K HN 0.131 nan 8.250 nan 0.000 0.503 18 T N 0.501 114.997 114.554 -0.097 0.000 2.829 18 T HA 0.361 4.711 4.350 -0.001 0.000 0.280 18 T C -0.879 173.746 174.700 -0.125 0.000 0.999 18 T CA -0.613 61.413 62.100 -0.124 0.000 0.983 18 T CB 1.613 70.414 68.868 -0.112 0.000 0.968 18 T HN 0.216 nan 8.240 nan 0.000 0.446 19 V N 2.953 122.768 119.914 -0.164 0.000 2.735 19 V HA 0.707 4.827 4.120 -0.001 0.000 0.310 19 V C -0.656 175.321 176.094 -0.196 0.000 1.061 19 V CA -0.345 61.858 62.300 -0.162 0.000 0.913 19 V CB 2.458 34.186 31.823 -0.158 0.000 1.005 19 V HN 1.014 nan 8.190 nan 0.000 0.428 20 T N 7.150 121.608 114.554 -0.160 0.000 2.829 20 T HA 0.644 4.994 4.350 -0.001 0.000 0.280 20 T C -0.583 174.026 174.700 -0.152 0.000 0.999 20 T CA -0.140 61.856 62.100 -0.174 0.000 0.983 20 T CB 1.204 69.999 68.868 -0.122 0.000 0.968 20 T HN 0.465 nan 8.240 nan 0.000 0.446 21 I N 3.044 123.490 120.570 -0.207 0.000 2.389 21 I HA 0.375 4.544 4.170 -0.001 0.000 0.288 21 I C 0.589 176.712 176.117 0.009 0.000 0.999 21 I CA -0.662 60.577 61.300 -0.103 0.000 1.129 21 I CB 1.726 39.646 38.000 -0.133 0.000 1.288 21 I HN 0.666 nan 8.210 nan 0.000 0.444 22 S N 4.690 120.466 115.700 0.127 0.000 2.687 22 S HA 0.613 5.083 4.470 -0.001 0.000 0.283 22 S C -0.532 174.269 174.600 0.336 0.000 1.170 22 S CA -0.672 57.657 58.200 0.215 0.000 1.008 22 S CB 1.960 65.232 63.200 0.120 0.000 1.026 22 S HN 0.769 nan 8.310 nan 0.000 0.541 23 c N 2.737 121.526 118.600 0.316 0.000 2.781 23 c HA 0.650 5.219 4.570 -0.001 0.000 0.348 23 c C -0.522 173.638 174.090 0.118 0.000 1.051 23 c CA -0.168 56.281 56.329 0.200 0.000 1.347 23 c CB -0.273 42.281 42.510 0.074 0.000 1.846 23 c HN 0.957 nan 8.230 nan 0.000 0.473 24 T N 5.294 119.905 114.554 0.094 0.000 2.771 24 T HA 0.426 4.776 4.350 -0.001 0.000 0.281 24 T C -0.180 174.554 174.700 0.057 0.000 0.982 24 T CA -0.254 61.886 62.100 0.066 0.000 0.978 24 T CB 0.961 69.868 68.868 0.064 0.000 0.930 24 T HN 0.795 nan 8.240 nan 0.000 0.447 25 R N 2.160 122.670 120.500 0.017 0.000 2.308 25 R HA 0.269 4.608 4.340 -0.001 0.000 0.305 25 R C 1.373 177.679 176.300 0.011 0.000 1.053 25 R CA -0.268 55.828 56.100 -0.007 0.000 0.957 25 R CB 0.454 30.642 30.300 -0.186 0.000 1.022 25 R HN 0.741 nan 8.270 nan 0.000 0.461 26 S N 2.990 118.740 115.700 0.084 0.000 2.561 26 S HA 0.041 4.511 4.470 -0.001 0.000 0.225 26 S C 1.432 176.065 174.600 0.055 0.000 0.977 26 S CA 0.048 58.296 58.200 0.080 0.000 0.926 26 S CB -0.288 62.981 63.200 0.116 0.000 0.769 26 S HN 1.003 nan 8.310 nan 0.000 0.533 27 G N 2.437 111.200 108.800 -0.062 0.000 2.700 27 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.350 27 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.350 27 G C 0.663 175.466 174.900 -0.162 0.000 1.250 27 G CA 1.037 46.068 45.100 -0.114 0.000 0.978 27 G HN 0.804 nan 8.290 nan 0.000 0.551 28 I N 0.430 120.906 120.570 -0.156 0.000 3.616 28 I HA 0.579 4.749 4.170 -0.001 0.000 0.296 28 I C 2.643 178.690 176.117 -0.116 0.000 1.226 28 I CA 1.586 62.796 61.300 -0.149 0.000 1.394 28 I CB 0.131 38.084 38.000 -0.079 0.000 1.171 28 I HN 0.652 nan 8.210 nan 0.000 0.442 29 A N -0.606 122.156 122.820 -0.097 0.000 2.238 29 A HA 0.065 4.385 4.320 -0.001 0.000 0.208 29 A C 2.146 179.654 177.584 -0.128 0.000 1.177 29 A CA 1.066 53.047 52.037 -0.092 0.000 0.804 29 A CB -0.680 18.281 19.000 -0.066 0.000 0.823 29 A HN 0.381 nan 8.150 nan 0.000 0.482 30 S N 0.201 115.823 115.700 -0.131 0.000 2.402 30 S HA -0.024 4.445 4.470 -0.001 0.000 0.229 30 S C 0.402 174.929 174.600 -0.122 0.000 1.021 30 S CA 0.970 59.097 58.200 -0.123 0.000 0.974 30 S CB -0.195 62.934 63.200 -0.118 0.000 0.800 30 S HN 0.799 nan 8.310 nan 0.000 0.484 31 N N -1.293 117.343 118.700 -0.107 0.000 2.416 31 N HA 0.414 5.154 4.740 -0.001 0.000 0.276 31 N C -1.625 173.888 175.510 0.004 0.000 1.261 31 N CA -0.688 52.342 53.050 -0.034 0.000 0.790 31 N CB 0.721 39.290 38.487 0.136 0.000 1.554 31 N HN -0.064 nan 8.380 nan 0.000 0.481 32 Y N 0.207 120.588 120.300 0.134 0.000 2.397 32 Y HA 0.309 4.858 4.550 -0.001 0.000 0.335 32 Y C 0.261 176.207 175.900 0.077 0.000 1.213 32 Y CA -0.370 57.796 58.100 0.110 0.000 1.391 32 Y CB 0.682 39.231 38.460 0.149 0.000 1.293 32 Y HN 0.126 nan 8.280 nan 0.000 0.557 33 V N 3.921 123.976 119.914 0.236 0.000 2.435 33 V HA 0.388 4.507 4.120 -0.001 0.000 0.290 33 V C -0.582 175.503 176.094 -0.016 0.000 1.030 33 V CA -0.846 61.470 62.300 0.027 0.000 0.881 33 V CB 1.496 33.305 31.823 -0.024 0.000 0.983 33 V HN 0.614 nan 8.190 nan 0.000 0.445 34 Q N 2.478 122.173 119.800 -0.176 0.000 2.345 34 Q HA 0.609 4.949 4.340 -0.001 0.000 0.268 34 Q C -1.480 174.289 176.000 -0.385 0.000 1.054 34 Q CA -0.221 55.469 55.803 -0.189 0.000 0.835 34 Q CB 2.364 30.983 28.738 -0.198 0.000 1.339 34 Q HN 0.693 nan 8.270 nan 0.000 0.447 35 W N 1.344 122.516 121.300 -0.214 0.000 2.736 35 W HA 0.609 5.269 4.660 0.000 0.000 0.335 35 W C -1.037 175.312 176.519 -0.284 0.000 1.059 35 W CA -0.391 56.907 57.345 -0.079 0.000 1.226 35 W CB 1.199 30.695 29.460 0.060 0.000 1.416 35 W HN 0.507 nan 8.180 nan 0.000 0.505 36 Y N 0.947 121.533 120.300 0.477 0.000 2.485 36 Y HA 0.372 4.922 4.550 -0.001 0.000 0.345 36 Y C 0.017 176.083 175.900 0.278 0.000 0.998 36 Y CA -1.356 56.948 58.100 0.339 0.000 1.059 36 Y CB 1.987 40.645 38.460 0.331 0.000 1.234 36 Y HN 0.283 nan 8.280 nan 0.000 0.461 37 Q N 2.580 122.522 119.800 0.236 0.000 2.256 37 Q HA 0.353 4.692 4.340 -0.001 0.000 0.257 37 Q C -1.357 174.634 176.000 -0.015 0.000 0.936 37 Q CA -0.780 54.955 55.803 -0.113 0.000 0.903 37 Q CB 1.526 30.187 28.738 -0.129 0.000 1.263 37 Q HN 0.782 nan 8.270 nan 0.000 0.440 38 Q N 4.016 123.756 119.800 -0.101 0.000 2.337 38 Q HA 0.326 4.666 4.340 -0.001 0.000 0.264 38 Q C -1.189 174.781 176.000 -0.051 0.000 1.007 38 Q CA -0.497 55.306 55.803 0.000 0.000 0.727 38 Q CB 1.204 30.026 28.738 0.139 0.000 1.256 38 Q HN 0.618 nan 8.270 nan 0.000 0.467 39 R N 3.025 123.505 120.500 -0.033 0.000 2.582 39 R HA 0.353 4.693 4.340 -0.001 0.000 0.271 39 R C -2.276 174.022 176.300 -0.004 0.000 1.078 39 R CA -1.750 54.339 56.100 -0.018 0.000 1.127 39 R CB 0.075 30.372 30.300 -0.005 0.000 1.038 39 R HN 0.425 nan 8.270 nan 0.000 0.500 40 P HA -0.004 nan 4.420 nan 0.000 0.263 40 P C 0.551 177.851 177.300 -0.000 0.000 1.195 40 P CA 0.727 63.829 63.100 0.003 0.000 0.762 40 P CB 0.572 32.276 31.700 0.006 0.000 0.799 41 G N 1.704 110.501 108.800 -0.005 0.000 2.195 41 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.246 41 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.246 41 G C 0.332 175.225 174.900 -0.011 0.000 0.984 41 G CA 0.070 45.165 45.100 -0.008 0.000 0.633 41 G HN 0.598 nan 8.290 nan 0.000 0.525 42 S N -0.399 115.295 115.700 -0.010 0.000 2.704 42 S HA 0.813 5.283 4.470 -0.001 0.000 0.305 42 S C 0.469 175.057 174.600 -0.019 0.000 1.107 42 S CA 0.125 58.319 58.200 -0.010 0.000 0.993 42 S CB 1.789 64.988 63.200 -0.002 0.000 1.110 42 S HN 1.365 nan 8.310 nan 0.000 0.534 43 S N 0.913 116.601 115.700 -0.020 0.000 2.632 43 S HA 0.534 5.003 4.470 -0.001 0.000 0.267 43 S C -2.968 171.625 174.600 -0.011 0.000 1.276 43 S CA -1.231 56.948 58.200 -0.035 0.000 0.998 43 S CB -0.320 62.860 63.200 -0.034 0.000 0.953 43 S HN 0.347 nan 8.310 nan 0.000 0.547 44 P HA 0.282 nan 4.420 nan 0.000 0.268 44 P C -0.688 176.704 177.300 0.153 0.000 1.204 44 P CA -0.024 63.106 63.100 0.049 0.000 0.768 44 P CB 0.429 32.053 31.700 -0.127 0.000 0.842 45 T N 2.415 117.099 114.554 0.218 0.000 2.797 45 T HA 0.302 4.651 4.350 -0.001 0.000 0.279 45 T C -0.165 174.700 174.700 0.275 0.000 0.991 45 T CA -0.324 61.892 62.100 0.194 0.000 0.979 45 T CB 0.363 69.276 68.868 0.075 0.000 0.943 45 T HN 0.212 nan 8.240 nan 0.000 0.444 46 T N 2.993 117.669 114.554 0.203 0.000 2.799 46 T HA 0.180 4.529 4.350 -0.001 0.000 0.296 46 T C 1.675 176.364 174.700 -0.017 0.000 0.947 46 T CA -0.381 61.717 62.100 -0.003 0.000 1.141 46 T CB 0.521 69.388 68.868 -0.002 0.000 0.891 46 T HN 0.551 nan 8.240 nan 0.000 0.533 47 V N 1.217 121.109 119.914 -0.037 0.000 3.379 47 V HA 0.465 4.585 4.120 -0.001 0.000 0.249 47 V C 0.412 176.504 176.094 -0.004 0.000 1.184 47 V CA 0.308 62.544 62.300 -0.107 0.000 1.106 47 V CB 0.063 31.719 31.823 -0.278 0.000 0.826 47 V HN 0.643 nan 8.190 nan 0.000 0.465 48 I N 1.479 122.096 120.570 0.079 0.000 2.656 48 I HA 0.534 4.703 4.170 -0.001 0.000 0.292 48 I C -1.051 175.130 176.117 0.107 0.000 1.144 48 I CA -0.619 60.736 61.300 0.092 0.000 1.038 48 I CB 2.144 40.264 38.000 0.200 0.000 1.244 48 I HN 0.459 nan 8.210 nan 0.000 0.420 49 Y N 1.670 121.957 120.300 -0.023 0.000 2.633 49 Y HA 0.598 5.148 4.550 -0.000 0.000 0.339 49 Y C 0.212 176.048 175.900 -0.106 0.000 1.045 49 Y CA -1.230 56.829 58.100 -0.067 0.000 1.098 49 Y CB 0.966 39.375 38.460 -0.085 0.000 1.296 49 Y HN 0.675 nan 8.280 nan 0.000 0.494 50 E N 2.408 122.533 120.200 -0.125 0.000 2.228 50 E HA -0.310 4.040 4.350 -0.001 0.000 0.213 50 E C -0.436 176.060 176.600 -0.174 0.000 1.282 50 E CA 0.987 57.058 56.400 -0.549 0.000 0.707 50 E CB -1.194 28.028 29.700 -0.797 0.000 1.150 50 E HN 0.847 nan 8.360 nan 0.000 0.362 51 D N -1.681 118.762 120.400 0.072 0.000 3.475 51 D HA -0.289 4.351 4.640 -0.001 0.000 0.191 51 D C 0.711 177.059 176.300 0.081 0.000 1.523 51 D CA 2.316 56.405 54.000 0.148 0.000 2.228 51 D CB -1.275 39.645 40.800 0.199 0.000 1.310 51 D HN 0.783 nan 8.370 nan 0.000 0.413 52 N N -0.492 118.180 118.700 -0.046 0.000 2.217 52 N HA 0.017 4.757 4.740 -0.001 0.000 0.239 52 N C -0.609 174.792 175.510 -0.183 0.000 1.330 52 N CA -0.380 52.628 53.050 -0.071 0.000 0.838 52 N CB 0.810 39.278 38.487 -0.031 0.000 1.287 52 N HN 0.022 nan 8.380 nan 0.000 0.498 53 Q N 1.596 121.155 119.800 -0.402 0.000 2.256 53 Q HA 0.322 4.661 4.340 -0.001 0.000 0.254 53 Q C -0.435 175.261 176.000 -0.507 0.000 0.916 53 Q CA -0.073 55.377 55.803 -0.589 0.000 0.932 53 Q CB 2.175 30.241 28.738 -1.120 0.000 1.207 53 Q HN 0.249 nan 8.270 nan 0.000 0.426 54 R N 2.747 123.123 120.500 -0.207 0.000 2.254 54 R HA 0.387 4.727 4.340 -0.001 0.000 0.318 54 R C -2.066 174.303 176.300 0.116 0.000 1.031 54 R CA -1.627 54.455 56.100 -0.031 0.000 0.905 54 R CB 0.382 30.686 30.300 0.006 0.000 1.050 54 R HN 0.350 nan 8.270 nan 0.000 0.456 55 P HA -0.062 nan 4.420 nan 0.000 0.271 55 P C -0.348 177.012 177.300 0.100 0.000 1.233 55 P CA -0.221 63.008 63.100 0.215 0.000 0.789 55 P CB 0.595 32.373 31.700 0.130 0.000 0.951 56 S N 0.524 116.270 115.700 0.076 0.000 2.537 56 S HA 0.334 4.803 4.470 -0.001 0.000 0.286 56 S C 1.445 176.064 174.600 0.032 0.000 1.299 56 S CA 0.907 59.135 58.200 0.047 0.000 1.067 56 S CB -1.239 61.982 63.200 0.036 0.000 0.864 56 S HN 0.880 nan 8.310 nan 0.000 0.494 57 G N 2.857 111.675 108.800 0.030 0.000 2.225 57 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.254 57 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.254 57 G C 0.128 175.040 174.900 0.019 0.000 0.988 57 G CA 0.118 45.233 45.100 0.024 0.000 0.625 57 G HN 1.037 nan 8.290 nan 0.000 0.527 58 V N 3.966 123.886 119.914 0.010 0.000 2.455 58 V HA 0.435 4.555 4.120 -0.001 0.000 0.273 58 V C -0.975 175.155 176.094 0.061 0.000 1.045 58 V CA -1.085 61.204 62.300 -0.019 0.000 0.976 58 V CB 1.221 32.992 31.823 -0.086 0.000 0.993 58 V HN 0.280 nan 8.190 nan 0.000 0.475 59 P HA 0.157 nan 4.420 nan 0.000 0.272 59 P C 0.059 177.484 177.300 0.207 0.000 1.223 59 P CA -0.325 62.879 63.100 0.174 0.000 0.784 59 P CB 0.654 32.474 31.700 0.201 0.000 0.923 60 D N 1.017 121.483 120.400 0.111 0.000 2.378 60 D HA -0.116 4.523 4.640 -0.001 0.000 0.227 60 D C 1.252 177.576 176.300 0.039 0.000 1.012 60 D CA 0.638 54.682 54.000 0.073 0.000 0.905 60 D CB -0.393 40.426 40.800 0.032 0.000 0.895 60 D HN 0.277 nan 8.370 nan 0.000 0.532 61 R N -0.703 119.814 120.500 0.029 0.000 2.200 61 R HA -0.018 4.322 4.340 -0.001 0.000 0.234 61 R C 0.017 176.165 176.300 -0.252 0.000 1.127 61 R CA 0.516 56.539 56.100 -0.129 0.000 0.989 61 R CB -0.277 29.897 30.300 -0.209 0.000 0.869 61 R HN 0.222 nan 8.270 nan 0.000 0.459 62 F N 0.696 120.607 119.950 -0.065 0.000 2.410 62 F HA 0.179 4.706 4.527 -0.000 0.000 0.349 62 F C 0.463 176.198 175.800 -0.109 0.000 1.117 62 F CA -0.512 57.429 58.000 -0.098 0.000 1.104 62 F CB 1.519 40.484 39.000 -0.058 0.000 1.122 62 F HN -0.145 nan 8.300 nan 0.000 0.483 63 S N 1.261 116.946 115.700 -0.025 0.000 2.549 63 S HA 0.904 5.374 4.470 -0.001 0.000 0.280 63 S C -0.529 174.000 174.600 -0.118 0.000 1.109 63 S CA -0.953 57.217 58.200 -0.051 0.000 0.905 63 S CB 1.708 64.873 63.200 -0.059 0.000 1.081 63 S HN 0.848 nan 8.310 nan 0.000 0.477 64 G N 0.385 109.142 108.800 -0.072 0.000 2.454 64 G HA2 0.742 4.701 3.960 -0.001 0.000 0.329 64 G HA3 0.742 4.701 3.960 -0.001 0.000 0.329 64 G C -0.298 174.605 174.900 0.005 0.000 1.177 64 G CA -0.286 44.785 45.100 -0.049 0.000 0.951 64 G HN 1.462 nan 8.290 nan 0.000 0.485 65 S N -0.447 115.280 115.700 0.046 0.000 3.287 65 S HA 0.815 5.285 4.470 -0.001 0.000 0.324 65 S C -1.370 173.291 174.600 0.102 0.000 1.205 65 S CA -0.363 57.870 58.200 0.054 0.000 1.020 65 S CB 2.030 65.239 63.200 0.015 0.000 1.398 65 S HN 0.817 nan 8.310 nan 0.000 0.679 66 D N -1.707 118.718 120.400 0.043 0.000 2.764 66 D HA 0.412 5.051 4.640 -0.001 0.000 0.293 66 D C 0.726 177.035 176.300 0.015 0.000 1.287 66 D CA 0.777 54.792 54.000 0.025 0.000 0.768 66 D CB 0.946 41.761 40.800 0.026 0.000 1.288 66 D HN 1.158 nan 8.370 nan 0.000 0.426 67 S N -0.347 115.353 115.700 -0.001 0.000 2.583 67 S HA -0.391 4.078 4.470 -0.001 0.000 0.327 67 S C 1.447 176.048 174.600 0.001 0.000 1.500 67 S CA 2.555 60.754 58.200 -0.001 0.000 1.363 67 S CB -2.226 60.974 63.200 -0.000 0.000 1.467 67 S HN 1.148 nan 8.310 nan 0.000 0.607 68 S N 1.169 116.873 115.700 0.007 0.000 2.605 68 S HA 0.328 4.797 4.470 -0.001 0.000 0.217 68 S C 0.548 175.154 174.600 0.010 0.000 0.958 68 S CA 0.451 58.658 58.200 0.011 0.000 0.919 68 S CB -0.490 62.721 63.200 0.018 0.000 0.780 68 S HN 0.733 nan 8.310 nan 0.000 0.507 69 N N 1.500 120.200 118.700 0.000 0.000 2.727 69 N HA -0.179 4.561 4.740 -0.001 0.000 0.249 69 N C -0.415 175.095 175.510 0.000 0.000 1.048 69 N CA 0.906 53.948 53.050 -0.013 0.000 0.714 69 N CB -1.508 36.963 38.487 -0.027 0.000 0.959 69 N HN 0.875 nan 8.380 nan 0.000 0.544 70 S N -1.962 113.753 115.700 0.025 0.000 2.634 70 S HA 0.924 5.393 4.470 -0.001 0.000 0.296 70 S C -0.357 174.299 174.600 0.093 0.000 1.104 70 S CA -0.275 57.961 58.200 0.059 0.000 0.920 70 S CB 2.507 65.750 63.200 0.072 0.000 1.111 70 S HN 0.554 nan 8.310 nan 0.000 0.493 71 A N 0.877 123.795 122.820 0.163 0.000 2.384 71 A HA 0.903 5.222 4.320 -0.001 0.000 0.312 71 A C -0.413 177.406 177.584 0.392 0.000 1.113 71 A CA -0.791 51.407 52.037 0.268 0.000 0.779 71 A CB 1.625 20.803 19.000 0.297 0.000 1.307 71 A HN 0.889 nan 8.150 nan 0.000 0.436 72 S N -0.104 115.790 115.700 0.323 0.000 2.541 72 S HA 0.564 5.033 4.470 -0.001 0.000 0.280 72 S C -1.313 173.124 174.600 -0.271 0.000 1.112 72 S CA -0.417 57.843 58.200 0.100 0.000 0.925 72 S CB 1.473 64.670 63.200 -0.005 0.000 1.067 72 S HN 0.827 nan 8.310 nan 0.000 0.479 73 L N 3.080 123.769 121.223 -0.890 0.000 2.282 73 L HA 0.638 4.977 4.340 -0.001 0.000 0.288 73 L C -0.464 176.069 176.870 -0.563 0.000 1.033 73 L CA 0.424 54.635 54.840 -1.048 0.000 0.807 73 L CB 1.111 42.139 42.059 -1.717 0.000 1.209 73 L HN 0.633 nan 8.230 nan 0.000 0.423 74 T N 6.559 120.879 114.554 -0.391 0.000 2.779 74 T HA 0.592 4.942 4.350 -0.001 0.000 0.280 74 T C -0.170 174.322 174.700 -0.347 0.000 0.987 74 T CA -0.100 61.816 62.100 -0.306 0.000 0.966 74 T CB 0.737 69.481 68.868 -0.208 0.000 0.933 74 T HN 0.417 nan 8.240 nan 0.000 0.442 75 I N 3.365 123.696 120.570 -0.397 0.000 2.354 75 I HA 0.368 4.537 4.170 -0.001 0.000 0.286 75 I C 0.686 176.585 176.117 -0.362 0.000 1.007 75 I CA -0.623 60.365 61.300 -0.519 0.000 1.167 75 I CB 1.332 38.943 38.000 -0.648 0.000 1.320 75 I HN 0.629 nan 8.210 nan 0.000 0.458 76 S N 3.799 119.304 115.700 -0.325 0.000 2.722 76 S HA 0.710 5.179 4.470 -0.001 0.000 0.292 76 S C 0.840 175.318 174.600 -0.203 0.000 1.135 76 S CA -0.047 58.024 58.200 -0.215 0.000 1.003 76 S CB 1.637 64.743 63.200 -0.158 0.000 1.067 76 S HN 1.159 nan 8.310 nan 0.000 0.546 77 G N 0.720 109.438 108.800 -0.137 0.000 2.371 77 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.299 77 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.299 77 G C -0.077 174.757 174.900 -0.110 0.000 1.014 77 G CA 0.169 45.207 45.100 -0.103 0.000 1.097 77 G HN 0.871 nan 8.290 nan 0.000 0.512 78 L N -0.487 120.665 121.223 -0.118 0.000 2.601 78 L HA 0.089 4.429 4.340 -0.001 0.000 0.277 78 L C 1.075 177.910 176.870 -0.058 0.000 1.219 78 L CA 0.954 55.729 54.840 -0.108 0.000 0.915 78 L CB 0.275 42.278 42.059 -0.095 0.000 1.160 78 L HN 0.327 nan 8.230 nan 0.000 0.494 79 K N 0.972 121.351 120.400 -0.035 0.000 2.267 79 K HA 0.259 4.579 4.320 -0.001 0.000 0.246 79 K C 0.985 177.599 176.600 0.023 0.000 0.954 79 K CA -0.359 55.929 56.287 0.001 0.000 0.824 79 K CB 1.881 34.394 32.500 0.021 0.000 1.167 79 K HN 0.634 nan 8.250 nan 0.000 0.431 80 T N -2.091 112.478 114.554 0.026 0.000 2.881 80 T HA -0.165 4.185 4.350 -0.001 0.000 0.270 80 T C 1.369 176.101 174.700 0.054 0.000 1.068 80 T CA 1.370 63.490 62.100 0.034 0.000 1.131 80 T CB -0.217 68.666 68.868 0.025 0.000 0.871 80 T HN 0.773 nan 8.240 nan 0.000 0.479 81 E N 1.273 121.511 120.200 0.064 0.000 2.409 81 E HA -0.157 4.193 4.350 -0.001 0.000 0.198 81 E C 0.982 177.661 176.600 0.131 0.000 1.024 81 E CA 1.059 57.510 56.400 0.084 0.000 0.861 81 E CB -0.376 29.374 29.700 0.083 0.000 0.788 81 E HN 0.450 nan 8.360 nan 0.000 0.521 82 D N 1.642 122.133 120.400 0.153 0.000 2.312 82 D HA -0.087 4.552 4.640 -0.001 0.000 0.211 82 D C 0.342 176.808 176.300 0.276 0.000 0.964 82 D CA 0.515 54.669 54.000 0.256 0.000 0.877 82 D CB -0.185 40.715 40.800 0.166 0.000 0.924 82 D HN 0.403 nan 8.370 nan 0.000 0.515 83 E N 0.589 120.885 120.200 0.161 0.000 2.493 83 E HA 0.247 4.596 4.350 -0.001 0.000 0.255 83 E C -0.549 176.110 176.600 0.099 0.000 0.999 83 E CA -0.192 56.287 56.400 0.131 0.000 0.934 83 E CB 0.238 29.984 29.700 0.076 0.000 0.940 83 E HN 0.132 nan 8.360 nan 0.000 0.473 84 A N 4.576 127.450 122.820 0.089 0.000 2.415 84 A HA 0.252 4.572 4.320 -0.001 0.000 0.294 84 A C -1.655 175.868 177.584 -0.102 0.000 1.019 84 A CA -0.904 51.095 52.037 -0.063 0.000 0.603 84 A CB 0.886 19.748 19.000 -0.230 0.000 1.382 84 A HN 0.625 nan 8.150 nan 0.000 0.483 85 D N 0.189 120.468 120.400 -0.202 0.000 2.177 85 D HA 0.565 5.205 4.640 -0.001 0.000 0.247 85 D C -1.451 174.579 176.300 -0.450 0.000 1.063 85 D CA 0.664 54.521 54.000 -0.238 0.000 0.867 85 D CB 1.089 41.760 40.800 -0.215 0.000 1.168 85 D HN 0.369 nan 8.370 nan 0.000 0.445 86 Y N 1.067 121.252 120.300 -0.192 0.000 2.364 86 Y HA 0.314 4.864 4.550 -0.001 0.000 0.340 86 Y C -0.492 175.347 175.900 -0.102 0.000 0.975 86 Y CA -0.817 57.291 58.100 0.013 0.000 1.089 86 Y CB 1.212 39.771 38.460 0.164 0.000 1.192 86 Y HN 0.232 nan 8.280 nan 0.000 0.454 87 Y N 2.036 122.643 120.300 0.513 0.000 2.364 87 Y HA 0.500 5.050 4.550 -0.000 0.000 0.340 87 Y C 0.285 176.374 175.900 0.316 0.000 0.975 87 Y CA -1.387 56.973 58.100 0.433 0.000 1.089 87 Y CB 1.134 39.851 38.460 0.429 0.000 1.192 87 Y HN 0.739 nan 8.280 nan 0.000 0.454 88 c N 2.200 120.815 118.600 0.024 0.000 2.422 88 c HA 0.780 5.349 4.570 -0.001 0.000 0.364 88 c C -0.427 173.543 174.090 -0.201 0.000 1.251 88 c CA -0.481 55.493 56.329 -0.592 0.000 2.441 88 c CB 1.299 43.033 42.510 -1.294 0.000 2.393 88 c HN 0.870 nan 8.230 nan 0.000 0.606 89 Q N 1.349 120.940 119.800 -0.348 0.000 2.327 89 Q HA 0.535 4.875 4.340 -0.001 0.000 0.265 89 Q C -1.181 174.600 176.000 -0.364 0.000 0.993 89 Q CA 0.191 55.743 55.803 -0.419 0.000 0.885 89 Q CB 2.356 30.783 28.738 -0.519 0.000 1.379 89 Q HN 1.059 nan 8.270 nan 0.000 0.408 90 S N 2.130 117.620 115.700 -0.350 0.000 2.998 90 S HA 0.810 5.279 4.470 -0.001 0.000 0.321 90 S C -1.811 172.536 174.600 -0.423 0.000 1.171 90 S CA -0.240 57.808 58.200 -0.253 0.000 0.882 90 S CB 0.982 64.209 63.200 0.046 0.000 1.301 90 S HN 0.483 nan 8.310 nan 0.000 0.629 91 Y N 1.108 121.517 120.300 0.181 0.000 2.477 91 Y HA 0.315 4.864 4.550 -0.001 0.000 0.347 91 Y C 0.361 176.419 175.900 0.264 0.000 0.981 91 Y CA -0.808 57.375 58.100 0.139 0.000 1.033 91 Y CB 1.374 39.884 38.460 0.084 0.000 1.245 91 Y HN 0.758 nan 8.280 nan 0.000 0.455 92 D N -0.800 119.777 120.400 0.295 0.000 2.336 92 D HA 0.004 4.643 4.640 -0.001 0.000 0.229 92 D C 1.223 177.622 176.300 0.165 0.000 1.061 92 D CA 0.950 55.121 54.000 0.285 0.000 0.875 92 D CB 0.158 40.993 40.800 0.058 0.000 0.904 92 D HN 0.638 nan 8.370 nan 0.000 0.525 93 S N -1.810 113.950 115.700 0.099 0.000 1.467 93 S HA -0.375 4.095 4.470 -0.001 0.000 0.243 93 S C 1.651 176.219 174.600 -0.053 0.000 0.713 93 S CA 1.628 59.841 58.200 0.021 0.000 1.248 93 S CB -2.224 60.998 63.200 0.037 0.000 1.485 93 S HN 0.303 nan 8.310 nan 0.000 0.508 94 S N 1.656 117.304 115.700 -0.086 0.000 2.389 94 S HA -0.001 4.469 4.470 -0.001 0.000 0.229 94 S C 0.667 175.006 174.600 -0.436 0.000 1.048 94 S CA 2.004 60.071 58.200 -0.221 0.000 1.117 94 S CB -0.557 62.520 63.200 -0.205 0.000 1.020 94 S HN 1.249 nan 8.310 nan 0.000 0.430 95 H N -3.436 115.721 119.070 0.145 0.000 2.818 95 H HA 0.072 4.627 4.556 -0.001 0.000 0.236 95 H C -1.550 173.830 175.328 0.085 0.000 1.257 95 H CA -0.490 55.617 56.048 0.098 0.000 1.669 95 H CB -0.079 29.692 29.762 0.016 0.000 1.741 95 H HN 0.099 nan 8.280 nan 0.000 0.455 96 V N 2.786 122.786 119.914 0.144 0.000 2.614 96 V HA 0.293 4.413 4.120 -0.001 0.000 0.291 96 V C -0.014 175.962 176.094 -0.196 0.000 1.049 96 V CA -0.222 62.003 62.300 -0.125 0.000 1.038 96 V CB 1.262 33.012 31.823 -0.121 0.000 0.980 96 V HN 0.361 nan 8.190 nan 0.000 0.481 97 V N 5.553 125.260 119.914 -0.344 0.000 2.444 97 V HA 0.465 4.585 4.120 -0.001 0.000 0.294 97 V C -0.536 175.352 176.094 -0.344 0.000 1.022 97 V CA -0.567 61.548 62.300 -0.309 0.000 0.850 97 V CB 1.453 32.978 31.823 -0.496 0.000 0.992 97 V HN 0.622 nan 8.190 nan 0.000 0.426 98 F N 2.210 122.086 119.950 -0.125 0.000 2.385 98 F HA 0.684 5.210 4.527 -0.001 0.000 0.336 98 F C 1.268 177.062 175.800 -0.010 0.000 1.100 98 F CA 0.135 58.092 58.000 -0.072 0.000 1.116 98 F CB 1.467 40.391 39.000 -0.126 0.000 1.166 98 F HN 0.618 nan 8.300 nan 0.000 0.511 99 G N 0.797 109.745 108.800 0.247 0.000 2.634 99 G HA2 0.339 4.299 3.960 -0.001 0.000 0.255 99 G HA3 0.339 4.299 3.960 -0.001 0.000 0.255 99 G C 0.998 176.088 174.900 0.316 0.000 1.205 99 G CA -0.218 45.017 45.100 0.225 0.000 0.884 99 G HN 0.911 nan 8.290 nan 0.000 0.549 100 G N -1.319 107.623 108.800 0.236 0.000 2.572 100 G HA2 0.462 4.422 3.960 -0.001 0.000 0.216 100 G HA3 0.462 4.422 3.960 -0.001 0.000 0.216 100 G C 0.959 176.025 174.900 0.276 0.000 1.133 100 G CA 0.969 46.202 45.100 0.221 0.000 0.791 100 G HN 1.998 nan 8.290 nan 0.000 0.538 101 G N -2.014 106.919 108.800 0.223 0.000 2.697 101 G HA2 0.227 4.186 3.960 -0.001 0.000 0.686 101 G HA3 0.227 4.186 3.960 -0.001 0.000 0.686 101 G C -0.679 174.190 174.900 -0.052 0.000 1.179 101 G CA -0.395 44.629 45.100 -0.127 0.000 0.765 101 G HN 0.596 nan 8.290 nan 0.000 0.649 102 T N 1.371 115.877 114.554 -0.080 0.000 2.841 102 T HA 0.554 4.904 4.350 -0.001 0.000 0.285 102 T C -0.006 174.717 174.700 0.039 0.000 0.991 102 T CA -0.604 61.518 62.100 0.037 0.000 0.966 102 T CB 1.730 70.668 68.868 0.117 0.000 0.962 102 T HN 0.753 nan 8.240 nan 0.000 0.438 103 K N 3.398 123.820 120.400 0.036 0.000 2.285 103 K HA 0.468 4.788 4.320 -0.001 0.000 0.286 103 K C -0.892 175.758 176.600 0.083 0.000 1.072 103 K CA -0.876 55.442 56.287 0.051 0.000 0.913 103 K CB 0.114 32.631 32.500 0.029 0.000 1.067 103 K HN 0.398 nan 8.250 nan 0.000 0.479 104 L N 4.499 125.808 121.223 0.144 0.000 2.264 104 L HA 0.468 4.807 4.340 -0.001 0.000 0.289 104 L C -0.943 175.983 176.870 0.095 0.000 1.044 104 L CA 0.383 55.299 54.840 0.126 0.000 0.807 104 L CB 1.252 43.425 42.059 0.190 0.000 1.192 104 L HN 0.695 nan 8.230 nan 0.000 0.425 105 T N 4.788 119.374 114.554 0.053 0.000 2.795 105 T HA 0.485 4.834 4.350 -0.001 0.000 0.282 105 T C -0.387 174.329 174.700 0.026 0.000 0.980 105 T CA -0.391 61.732 62.100 0.038 0.000 1.012 105 T CB 1.318 70.201 68.868 0.026 0.000 0.936 105 T HN 0.358 nan 8.240 nan 0.000 0.457 106 V N 5.671 125.601 119.914 0.027 0.000 2.348 106 V HA 0.291 4.410 4.120 -0.001 0.000 0.270 106 V C 0.602 176.701 176.094 0.008 0.000 1.037 106 V CA -0.678 61.630 62.300 0.013 0.000 0.872 106 V CB 0.161 31.995 31.823 0.018 0.000 1.002 106 V HN 0.744 nan 8.190 nan 0.000 0.464 107 L N 0.000 121.224 121.223 0.001 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 107 L CA 0.000 54.840 54.840 0.000 0.000 0.813 107 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502