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 2qte_1_C DATA FIRST_RESID 3 DATA SEQUENCE IKELHVKTVK RGENVTMEcS MSKVTNKDNL AWYRQSFGKV PQYFVRYYSS DATA SEQUENCE NSGYKFAEGF KDSRFSMTVN DQKFDLNIIG AREDDGGEYF cGEVEGIIIK DATA SEQUENCE FTSGTRLQF 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.130 176.117 0.022 0.000 1.063 3 I CA 0.000 61.306 61.300 0.011 0.000 1.566 3 I CB 0.000 38.000 38.000 0.000 0.000 1.214 4 K N 2.660 123.078 120.400 0.031 0.000 2.484 4 K HA 0.102 4.422 4.320 -0.001 0.000 0.280 4 K C -0.278 176.358 176.600 0.059 0.000 1.013 4 K CA 0.295 56.611 56.287 0.049 0.000 1.029 4 K CB 0.351 32.889 32.500 0.062 0.000 0.902 4 K HN 0.618 nan 8.250 nan 0.000 0.481 5 E N 3.078 123.320 120.200 0.071 0.000 2.301 5 E HA 0.195 4.544 4.350 -0.001 0.000 0.275 5 E C -0.300 176.372 176.600 0.121 0.000 1.030 5 E CA -0.466 55.982 56.400 0.080 0.000 0.852 5 E CB 0.625 30.366 29.700 0.068 0.000 1.060 5 E HN 0.419 nan 8.360 nan 0.000 0.401 6 L N 3.201 124.506 121.223 0.136 0.000 2.452 6 L HA 0.142 4.481 4.340 -0.001 0.000 0.267 6 L C 0.779 177.754 176.870 0.175 0.000 1.188 6 L CA -0.302 54.651 54.840 0.189 0.000 0.821 6 L CB 0.469 42.648 42.059 0.202 0.000 1.102 6 L HN 0.574 nan 8.230 nan 0.000 0.470 7 H N 2.183 121.325 119.070 0.121 0.000 2.742 7 H HA 0.212 4.768 4.556 -0.001 0.000 0.302 7 H C -1.064 174.306 175.328 0.071 0.000 1.069 7 H CA -0.631 55.468 56.048 0.085 0.000 1.446 7 H CB 1.207 31.020 29.762 0.084 0.000 1.462 7 H HN 0.226 nan 8.280 nan 0.000 0.499 8 V N 7.351 127.068 119.914 -0.329 0.000 2.408 8 V HA 0.168 4.287 4.120 -0.001 0.000 0.267 8 V C 0.270 176.183 176.094 -0.302 0.000 1.047 8 V CA -0.180 61.995 62.300 -0.208 0.000 0.937 8 V CB 0.818 32.558 31.823 -0.140 0.000 0.999 8 V HN 0.650 nan 8.190 nan 0.000 0.472 9 K N 3.005 123.331 120.400 -0.124 0.000 2.502 9 K HA 0.489 4.808 4.320 -0.001 0.000 0.254 9 K C -0.647 175.881 176.600 -0.120 0.000 0.947 9 K CA -0.473 55.764 56.287 -0.083 0.000 0.834 9 K CB 2.034 34.543 32.500 0.015 0.000 1.112 9 K HN 0.626 nan 8.250 nan 0.000 0.427 10 T N 2.679 117.152 114.554 -0.136 0.000 2.749 10 T HA 0.335 4.684 4.350 -0.001 0.000 0.287 10 T C -0.142 174.412 174.700 -0.244 0.000 0.970 10 T CA -0.659 61.329 62.100 -0.188 0.000 0.980 10 T CB 0.814 69.606 68.868 -0.127 0.000 0.924 10 T HN 0.369 nan 8.240 nan 0.000 0.456 11 V N 1.471 121.123 119.914 -0.436 0.000 2.919 11 V HA 0.719 4.839 4.120 -0.001 0.000 0.316 11 V C -0.482 175.343 176.094 -0.449 0.000 1.077 11 V CA -1.285 60.748 62.300 -0.446 0.000 0.977 11 V CB 1.781 33.285 31.823 -0.531 0.000 1.039 11 V HN 0.663 nan 8.190 nan 0.000 0.441 12 K N 1.159 121.436 120.400 -0.204 0.000 2.156 12 K HA 0.594 4.914 4.320 -0.001 0.000 0.250 12 K C -0.439 176.222 176.600 0.102 0.000 0.955 12 K CA -0.862 55.406 56.287 -0.030 0.000 0.855 12 K CB 1.740 34.234 32.500 -0.010 0.000 1.101 12 K HN 0.641 nan 8.250 nan 0.000 0.434 13 R N 0.143 120.784 120.500 0.235 0.000 2.585 13 R HA 0.033 4.372 4.340 -0.001 0.000 0.275 13 R C 0.922 177.282 176.300 0.100 0.000 1.018 13 R CA 1.238 57.477 56.100 0.231 0.000 1.072 13 R CB -0.033 30.347 30.300 0.134 0.000 0.953 13 R HN 1.013 nan 8.270 nan 0.000 0.419 14 G N 1.044 109.891 108.800 0.079 0.000 2.176 14 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.253 14 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.253 14 G C 0.121 175.021 174.900 0.000 0.000 0.979 14 G CA 0.232 45.347 45.100 0.024 0.000 0.641 14 G HN 0.635 nan 8.290 nan 0.000 0.530 15 E N 0.243 120.443 120.200 -0.001 0.000 2.312 15 E HA 0.430 4.779 4.350 -0.001 0.000 0.259 15 E C -0.209 176.350 176.600 -0.068 0.000 1.122 15 E CA -0.847 55.529 56.400 -0.040 0.000 0.922 15 E CB 0.385 30.049 29.700 -0.060 0.000 1.109 15 E HN 0.231 nan 8.360 nan 0.000 0.442 16 N N 0.723 119.374 118.700 -0.082 0.000 2.487 16 N HA 0.324 5.063 4.740 -0.001 0.000 0.292 16 N C -1.021 174.411 175.510 -0.130 0.000 1.108 16 N CA -0.438 52.547 53.050 -0.109 0.000 0.956 16 N CB 1.884 40.316 38.487 -0.091 0.000 1.176 16 N HN 0.273 nan 8.380 nan 0.000 0.484 17 V N 0.200 120.011 119.914 -0.171 0.000 2.760 17 V HA 0.622 4.741 4.120 -0.001 0.000 0.309 17 V C -0.889 175.083 176.094 -0.203 0.000 1.077 17 V CA -0.309 61.880 62.300 -0.184 0.000 0.910 17 V CB 1.973 33.663 31.823 -0.222 0.000 1.008 17 V HN 0.657 nan 8.190 nan 0.000 0.424 18 T N 8.334 122.789 114.554 -0.165 0.000 2.792 18 T HA 0.600 4.950 4.350 -0.001 0.000 0.280 18 T C -0.388 174.215 174.700 -0.161 0.000 0.990 18 T CA -0.316 61.684 62.100 -0.167 0.000 0.960 18 T CB 1.203 70.005 68.868 -0.110 0.000 0.939 18 T HN 0.735 nan 8.240 nan 0.000 0.439 19 M N 2.833 122.303 119.600 -0.217 0.000 2.227 19 M HA 0.379 4.859 4.480 -0.001 0.000 0.335 19 M C 0.042 176.392 176.300 0.083 0.000 1.053 19 M CA -0.654 54.561 55.300 -0.141 0.000 0.973 19 M CB 1.771 34.122 32.600 -0.415 0.000 1.623 19 M HN 0.488 nan 8.290 nan 0.000 0.434 20 E N 1.409 121.727 120.200 0.196 0.000 2.301 20 E HA 0.419 4.769 4.350 -0.001 0.000 0.275 20 E C -1.211 175.628 176.600 0.400 0.000 1.030 20 E CA -0.366 56.175 56.400 0.236 0.000 0.852 20 E CB 2.037 31.795 29.700 0.097 0.000 1.060 20 E HN 0.650 nan 8.360 nan 0.000 0.401 21 c N 2.011 120.820 118.600 0.348 0.000 2.880 21 c HA 0.352 4.921 4.570 -0.001 0.000 0.320 21 c C -0.545 173.670 174.090 0.208 0.000 1.176 21 c CA -0.468 56.005 56.329 0.241 0.000 1.390 21 c CB 1.385 44.018 42.510 0.205 0.000 1.846 21 c HN 0.683 nan 8.230 nan 0.000 0.478 22 S N 4.107 119.884 115.700 0.127 0.000 2.465 22 S HA 0.257 4.727 4.470 -0.001 0.000 0.279 22 S C 0.603 175.251 174.600 0.080 0.000 1.201 22 S CA -0.315 57.943 58.200 0.097 0.000 1.053 22 S CB 1.368 64.603 63.200 0.058 0.000 0.953 22 S HN 0.828 nan 8.310 nan 0.000 0.488 23 M N 4.341 123.996 119.600 0.091 0.000 2.394 23 M HA -0.016 4.463 4.480 -0.001 0.000 0.266 23 M C 2.196 178.495 176.300 -0.002 0.000 1.098 23 M CA 1.244 56.569 55.300 0.041 0.000 1.149 23 M CB -0.731 31.926 32.600 0.095 0.000 1.369 23 M HN 0.716 nan 8.290 nan 0.000 0.450 24 S N 1.097 116.809 115.700 0.019 0.000 2.372 24 S HA -0.226 4.243 4.470 -0.001 0.000 0.227 24 S C 1.655 176.246 174.600 -0.015 0.000 1.044 24 S CA 1.781 59.985 58.200 0.006 0.000 1.050 24 S CB -0.978 62.232 63.200 0.017 0.000 0.901 24 S HN 0.652 nan 8.310 nan 0.000 0.447 25 K N 1.316 121.705 120.400 -0.018 0.000 2.417 25 K HA 0.338 4.657 4.320 -0.001 0.000 0.196 25 K C 0.157 176.725 176.600 -0.052 0.000 1.023 25 K CA -0.136 56.133 56.287 -0.029 0.000 1.122 25 K CB -0.468 32.021 32.500 -0.019 0.000 0.850 25 K HN 0.338 nan 8.250 nan 0.000 0.521 26 V N 2.493 122.363 119.914 -0.073 0.000 2.655 26 V HA -0.064 4.056 4.120 -0.001 0.000 0.300 26 V C 1.360 177.388 176.094 -0.110 0.000 1.044 26 V CA 0.514 62.747 62.300 -0.112 0.000 1.095 26 V CB 1.106 32.828 31.823 -0.168 0.000 0.952 26 V HN 0.344 nan 8.190 nan 0.000 0.485 27 T N 2.789 117.276 114.554 -0.110 0.000 2.939 27 T HA 0.009 4.359 4.350 -0.001 0.000 0.254 27 T C 0.824 175.454 174.700 -0.116 0.000 1.041 27 T CA 0.808 62.850 62.100 -0.097 0.000 1.142 27 T CB -0.086 68.733 68.868 -0.081 0.000 0.874 27 T HN 0.584 nan 8.240 nan 0.000 0.452 28 N N 0.700 119.315 118.700 -0.143 0.000 2.581 28 N HA 0.225 4.965 4.740 -0.001 0.000 0.279 28 N C 0.169 175.539 175.510 -0.234 0.000 1.124 28 N CA -0.248 52.706 53.050 -0.160 0.000 0.833 28 N CB 1.207 39.626 38.487 -0.113 0.000 1.338 28 N HN 0.014 nan 8.380 nan 0.000 0.533 29 K N 0.807 120.990 120.400 -0.362 0.000 2.152 29 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 29 K C 0.469 176.755 176.600 -0.524 0.000 1.048 29 K CA 1.183 57.079 56.287 -0.652 0.000 0.933 29 K CB 0.281 32.061 32.500 -1.200 0.000 0.721 29 K HN 0.415 nan 8.250 nan 0.000 0.447 30 D N 0.856 121.103 120.400 -0.256 0.000 2.265 30 D HA -0.112 4.528 4.640 -0.001 0.000 0.208 30 D C 0.921 177.230 176.300 0.016 0.000 0.977 30 D CA 1.013 55.007 54.000 -0.010 0.000 0.871 30 D CB -0.146 40.651 40.800 -0.005 0.000 0.925 30 D HN 0.176 nan 8.370 nan 0.000 0.485 31 N N -0.289 118.371 118.700 -0.067 0.000 2.270 31 N HA 0.074 4.813 4.740 -0.001 0.000 0.198 31 N C -0.107 175.376 175.510 -0.046 0.000 1.117 31 N CA -0.175 52.852 53.050 -0.038 0.000 0.845 31 N CB 0.416 38.865 38.487 -0.064 0.000 0.980 31 N HN 0.106 nan 8.380 nan 0.000 0.486 32 L N 0.756 121.907 121.223 -0.119 0.000 2.350 32 L HA 0.700 5.039 4.340 -0.001 0.000 0.275 32 L C -0.348 176.529 176.870 0.011 0.000 1.099 32 L CA -0.557 54.171 54.840 -0.186 0.000 0.808 32 L CB 0.896 42.625 42.059 -0.551 0.000 1.149 32 L HN 0.082 nan 8.230 nan 0.000 0.442 33 A N 3.360 126.309 122.820 0.214 0.000 2.594 33 A HA 0.505 4.824 4.320 -0.001 0.000 0.296 33 A C -2.134 175.763 177.584 0.523 0.000 1.056 33 A CA -0.657 51.670 52.037 0.484 0.000 0.693 33 A CB 0.227 19.566 19.000 0.565 0.000 1.278 33 A HN 0.631 nan 8.150 nan 0.000 0.408 34 W N 0.643 122.213 121.300 0.450 0.000 2.417 34 W HA 0.659 5.319 4.660 -0.001 0.000 0.317 34 W C -0.747 175.941 176.519 0.281 0.000 1.121 34 W CA 0.401 57.996 57.345 0.417 0.000 1.208 34 W CB 1.169 30.794 29.460 0.275 0.000 1.253 34 W HN 0.615 nan 8.180 nan 0.000 0.533 35 Y N 2.051 122.715 120.300 0.607 0.000 2.409 35 Y HA 0.506 5.055 4.550 -0.001 0.000 0.339 35 Y C 0.137 176.087 175.900 0.084 0.000 1.033 35 Y CA -1.548 56.781 58.100 0.381 0.000 1.094 35 Y CB 1.731 40.471 38.460 0.466 0.000 1.210 35 Y HN 0.246 nan 8.280 nan 0.000 0.456 36 R N 2.614 123.047 120.500 -0.111 0.000 2.480 36 R HA 0.376 4.715 4.340 -0.001 0.000 0.306 36 R C -1.417 174.608 176.300 -0.459 0.000 0.958 36 R CA -0.668 55.041 56.100 -0.653 0.000 0.861 36 R CB 1.365 30.977 30.300 -1.146 0.000 1.171 36 R HN 0.817 nan 8.270 nan 0.000 0.445 37 Q N 3.082 122.545 119.800 -0.561 0.000 2.327 37 Q HA 0.301 4.641 4.340 -0.001 0.000 0.270 37 Q C -1.207 174.610 176.000 -0.305 0.000 1.022 37 Q CA -0.497 55.127 55.803 -0.297 0.000 0.773 37 Q CB 1.874 30.552 28.738 -0.101 0.000 1.251 37 Q HN 0.668 nan 8.270 nan 0.000 0.457 38 S N 2.785 118.358 115.700 -0.210 0.000 2.617 38 S HA 0.255 4.724 4.470 -0.001 0.000 0.269 38 S C -0.324 174.261 174.600 -0.026 0.000 1.292 38 S CA -0.543 57.593 58.200 -0.106 0.000 1.010 38 S CB 0.351 63.508 63.200 -0.072 0.000 0.944 38 S HN 0.594 nan 8.310 nan 0.000 0.536 39 F N 2.092 122.009 119.950 -0.055 0.000 2.578 39 F HA 0.395 4.921 4.527 -0.001 0.000 0.381 39 F C 1.361 177.151 175.800 -0.017 0.000 1.069 39 F CA 1.162 59.147 58.000 -0.025 0.000 1.231 39 F CB -0.316 38.678 39.000 -0.010 0.000 1.086 39 F HN 0.803 nan 8.300 nan 0.000 0.564 40 G N 3.398 111.703 108.800 -0.826 0.000 2.159 40 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.256 40 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.256 40 G C -0.054 174.699 174.900 -0.245 0.000 0.977 40 G CA 0.039 44.775 45.100 -0.607 0.000 0.652 40 G HN 0.576 nan 8.290 nan 0.000 0.531 41 K N 0.275 120.570 120.400 -0.175 0.000 2.281 41 K HA 0.699 5.018 4.320 -0.001 0.000 0.242 41 K C 0.891 177.452 176.600 -0.065 0.000 0.971 41 K CA -0.368 55.866 56.287 -0.087 0.000 0.834 41 K CB 2.106 34.573 32.500 -0.056 0.000 1.181 41 K HN 0.773 nan 8.250 nan 0.000 0.435 42 V N -0.473 119.427 119.914 -0.025 0.000 2.901 42 V HA 0.148 4.268 4.120 -0.001 0.000 0.307 42 V C -2.211 173.908 176.094 0.042 0.000 1.084 42 V CA -1.221 61.089 62.300 0.015 0.000 1.184 42 V CB -0.582 31.265 31.823 0.039 0.000 0.941 42 V HN 0.532 nan 8.190 nan 0.000 0.493 43 P HA 0.316 nan 4.420 nan 0.000 0.271 43 P C -0.798 176.647 177.300 0.242 0.000 1.218 43 P CA -0.034 63.169 63.100 0.172 0.000 0.780 43 P CB 0.339 32.212 31.700 0.288 0.000 0.901 44 Q N 1.065 120.999 119.800 0.223 0.000 2.323 44 Q HA 0.227 4.567 4.340 -0.001 0.000 0.271 44 Q C -0.988 175.069 176.000 0.096 0.000 1.048 44 Q CA -0.956 54.971 55.803 0.207 0.000 0.792 44 Q CB 1.934 30.716 28.738 0.074 0.000 1.280 44 Q HN 0.427 nan 8.270 nan 0.000 0.441 45 Y N 2.355 122.534 120.300 -0.202 0.000 2.881 45 Y HA -0.206 4.343 4.550 -0.001 0.000 0.335 45 Y C -0.367 175.413 175.900 -0.200 0.000 1.263 45 Y CA 1.010 58.691 58.100 -0.699 0.000 1.572 45 Y CB 0.183 38.409 38.460 -0.390 0.000 1.237 45 Y HN 0.727 nan 8.280 nan 0.000 0.568 46 F N 5.552 124.911 119.950 -0.985 0.000 2.549 46 F HA 0.400 4.926 4.527 -0.001 0.000 0.275 46 F C -0.631 174.737 175.800 -0.721 0.000 0.990 46 F CA 0.684 58.278 58.000 -0.676 0.000 1.274 46 F CB 0.379 39.154 39.000 -0.375 0.000 1.064 46 F HN 0.324 nan 8.300 nan 0.000 0.715 47 V N 2.721 122.145 119.914 -0.817 0.000 2.852 47 V HA 0.419 4.538 4.120 -0.001 0.000 0.300 47 V C -1.308 174.679 176.094 -0.179 0.000 1.205 47 V CA -0.670 61.170 62.300 -0.766 0.000 0.940 47 V CB 1.807 32.776 31.823 -1.424 0.000 1.047 47 V HN 0.371 nan 8.190 nan 0.000 0.429 48 R N 4.794 125.319 120.500 0.041 0.000 2.720 48 R HA 0.610 4.950 4.340 -0.001 0.000 0.272 48 R C -0.883 175.723 176.300 0.511 0.000 0.991 48 R CA -0.672 55.664 56.100 0.392 0.000 1.010 48 R CB 1.267 31.849 30.300 0.469 0.000 1.141 48 R HN 0.727 nan 8.270 nan 0.000 0.494 49 Y N 1.530 122.027 120.300 0.327 0.000 2.511 49 Y HA 0.134 4.683 4.550 -0.001 0.000 0.332 49 Y C -1.248 174.851 175.900 0.331 0.000 1.177 49 Y CA 0.274 58.527 58.100 0.255 0.000 1.422 49 Y CB 0.438 38.788 38.460 -0.184 0.000 1.271 49 Y HN 0.599 nan 8.280 nan 0.000 0.550 50 Y N 3.318 123.445 120.300 -0.287 0.000 2.386 50 Y HA 0.288 4.837 4.550 -0.001 0.000 0.334 50 Y C -0.311 175.379 175.900 -0.350 0.000 1.002 50 Y CA -1.079 56.927 58.100 -0.158 0.000 1.068 50 Y CB 1.454 39.869 38.460 -0.075 0.000 1.203 50 Y HN 0.610 nan 8.280 nan 0.000 0.443 51 S N 4.058 119.593 115.700 -0.274 0.000 2.519 51 S HA 0.366 4.835 4.470 -0.001 0.000 0.320 51 S C -0.397 174.107 174.600 -0.160 0.000 1.179 51 S CA 0.190 58.300 58.200 -0.150 0.000 1.173 51 S CB -0.543 62.621 63.200 -0.059 0.000 1.224 51 S HN 0.657 nan 8.310 nan 0.000 0.542 52 S N 2.255 117.899 115.700 -0.095 0.000 2.656 52 S HA 0.356 4.825 4.470 -0.001 0.000 0.265 52 S C 0.425 174.998 174.600 -0.045 0.000 1.132 52 S CA -1.002 57.175 58.200 -0.038 0.000 0.819 52 S CB 0.331 63.557 63.200 0.044 0.000 1.119 52 S HN 0.284 nan 8.310 nan 0.000 0.476 53 N N 2.194 120.873 118.700 -0.034 0.000 2.011 53 N HA -0.164 4.575 4.740 -0.001 0.000 0.199 53 N C 2.099 177.581 175.510 -0.047 0.000 1.047 53 N CA 2.637 55.668 53.050 -0.032 0.000 0.863 53 N CB -1.038 37.432 38.487 -0.028 0.000 1.056 53 N HN 0.833 nan 8.380 nan 0.000 0.427 54 S N -1.566 114.062 115.700 -0.121 0.000 2.395 54 S HA 0.141 4.611 4.470 -0.001 0.000 0.225 54 S C 1.553 176.098 174.600 -0.092 0.000 1.027 54 S CA 1.062 59.159 58.200 -0.172 0.000 0.965 54 S CB -0.267 62.596 63.200 -0.562 0.000 0.812 54 S HN 0.584 nan 8.310 nan 0.000 0.482 55 G N 0.595 109.296 108.800 -0.165 0.000 2.132 55 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.228 55 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.228 55 G C -0.181 174.660 174.900 -0.098 0.000 1.000 55 G CA 0.246 45.225 45.100 -0.201 0.000 0.693 55 G HN 1.274 nan 8.290 nan 0.000 0.515 56 Y N -2.765 117.514 120.300 -0.036 0.000 2.624 56 Y HA 0.823 5.372 4.550 -0.001 0.000 0.334 56 Y C -0.777 175.093 175.900 -0.049 0.000 1.155 56 Y CA -1.716 56.386 58.100 0.004 0.000 1.046 56 Y CB 1.150 39.588 38.460 -0.036 0.000 1.316 56 Y HN 0.157 nan 8.280 nan 0.000 0.457 57 K N 2.527 122.948 120.400 0.035 0.000 2.565 57 K HA 0.494 4.814 4.320 -0.001 0.000 0.249 57 K C -1.853 174.676 176.600 -0.119 0.000 0.958 57 K CA -0.570 55.642 56.287 -0.125 0.000 0.806 57 K CB 1.405 33.623 32.500 -0.470 0.000 1.194 57 K HN 0.664 nan 8.250 nan 0.000 0.434 58 F N 1.713 121.640 119.950 -0.039 0.000 2.403 58 F HA 0.305 4.832 4.527 -0.001 0.000 0.320 58 F C 1.154 176.872 175.800 -0.136 0.000 1.176 58 F CA -0.056 57.838 58.000 -0.176 0.000 1.206 58 F CB 0.721 39.662 39.000 -0.099 0.000 1.235 58 F HN 0.561 nan 8.300 nan 0.000 0.565 59 A N 1.390 124.185 122.820 -0.042 0.000 2.498 59 A HA 0.130 4.449 4.320 -0.001 0.000 0.239 59 A C 0.026 177.714 177.584 0.173 0.000 1.068 59 A CA -0.537 51.548 52.037 0.080 0.000 0.766 59 A CB -0.123 18.886 19.000 0.016 0.000 1.003 59 A HN 0.679 nan 8.150 nan 0.000 0.497 60 E N 0.925 121.226 120.200 0.169 0.000 2.765 60 E HA 0.253 4.602 4.350 -0.001 0.000 0.256 60 E C 1.337 178.016 176.600 0.132 0.000 0.935 60 E CA 1.823 58.298 56.400 0.125 0.000 0.954 60 E CB -0.328 29.436 29.700 0.107 0.000 0.908 60 E HN 1.678 nan 8.360 nan 0.000 0.500 61 G N 3.548 112.409 108.800 0.102 0.000 2.176 61 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.253 61 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.253 61 G C -0.023 174.950 174.900 0.122 0.000 0.979 61 G CA 0.061 45.214 45.100 0.090 0.000 0.641 61 G HN 0.488 nan 8.290 nan 0.000 0.530 62 F N 1.549 121.490 119.950 -0.015 0.000 2.405 62 F HA 0.716 5.242 4.527 -0.002 0.000 0.355 62 F C 0.011 175.733 175.800 -0.130 0.000 1.121 62 F CA -1.040 56.920 58.000 -0.066 0.000 1.112 62 F CB 1.258 40.212 39.000 -0.077 0.000 1.126 62 F HN -0.077 nan 8.300 nan 0.000 0.481 63 K N 4.609 124.505 120.400 -0.839 0.000 2.723 63 K HA 0.264 4.583 4.320 -0.001 0.000 0.229 63 K C -1.743 174.375 176.600 -0.803 0.000 1.022 63 K CA -0.532 55.371 56.287 -0.640 0.000 1.045 63 K CB 0.976 33.290 32.500 -0.310 0.000 1.227 63 K HN 0.388 nan 8.250 nan 0.000 0.516 64 D N 0.928 120.760 120.400 -0.945 0.000 2.386 64 D HA 0.029 4.668 4.640 -0.001 0.000 0.247 64 D C 0.508 176.674 176.300 -0.223 0.000 1.336 64 D CA -0.317 53.379 54.000 -0.506 0.000 0.976 64 D CB 1.231 41.764 40.800 -0.444 0.000 1.257 64 D HN 0.294 nan 8.370 nan 0.000 0.570 65 S N 3.122 118.734 115.700 -0.147 0.000 2.537 65 S HA -0.106 4.363 4.470 -0.001 0.000 0.240 65 S C 1.515 176.102 174.600 -0.021 0.000 0.981 65 S CA 0.415 58.566 58.200 -0.081 0.000 0.948 65 S CB -0.060 63.100 63.200 -0.066 0.000 0.759 65 S HN 0.465 nan 8.310 nan 0.000 0.531 66 R N -0.458 120.050 120.500 0.013 0.000 2.189 66 R HA 0.199 4.539 4.340 -0.001 0.000 0.218 66 R C -0.436 175.798 176.300 -0.110 0.000 1.074 66 R CA 0.469 56.542 56.100 -0.045 0.000 0.991 66 R CB -0.142 30.118 30.300 -0.068 0.000 0.883 66 R HN 0.417 nan 8.270 nan 0.000 0.457 67 F N 0.741 120.662 119.950 -0.047 0.000 2.404 67 F HA 0.186 4.713 4.527 -0.002 0.000 0.345 67 F C 0.793 176.591 175.800 -0.004 0.000 1.110 67 F CA -0.286 57.707 58.000 -0.011 0.000 1.130 67 F CB 1.416 40.441 39.000 0.041 0.000 1.129 67 F HN -0.074 nan 8.300 nan 0.000 0.500 68 S N 3.271 119.069 115.700 0.164 0.000 2.819 68 S HA 0.843 5.312 4.470 -0.001 0.000 0.299 68 S C -0.946 173.498 174.600 -0.260 0.000 1.192 68 S CA -1.091 57.158 58.200 0.082 0.000 0.847 68 S CB 2.054 65.308 63.200 0.090 0.000 1.224 68 S HN 0.481 nan 8.310 nan 0.000 0.537 69 M N 0.711 119.940 119.600 -0.618 0.000 2.658 69 M HA 0.488 4.967 4.480 -0.001 0.000 0.295 69 M C -1.323 174.871 176.300 -0.177 0.000 1.248 69 M CA -0.508 54.444 55.300 -0.580 0.000 0.843 69 M CB 2.678 34.658 32.600 -1.033 0.000 1.749 69 M HN 0.708 nan 8.290 nan 0.000 0.464 70 T N 1.761 116.257 114.554 -0.097 0.000 2.842 70 T HA 0.471 4.820 4.350 -0.001 0.000 0.308 70 T C -1.069 173.695 174.700 0.107 0.000 1.041 70 T CA -0.517 61.603 62.100 0.034 0.000 0.964 70 T CB 0.947 69.828 68.868 0.021 0.000 0.972 70 T HN 0.491 nan 8.240 nan 0.000 0.460 71 V N 5.177 125.205 119.914 0.191 0.000 2.487 71 V HA 0.846 4.965 4.120 -0.001 0.000 0.298 71 V C -1.106 175.133 176.094 0.242 0.000 1.028 71 V CA -0.561 61.915 62.300 0.294 0.000 0.860 71 V CB 1.292 33.395 31.823 0.466 0.000 0.991 71 V HN 0.982 nan 8.190 nan 0.000 0.427 72 N N 3.202 122.043 118.700 0.234 0.000 3.418 72 N HA 0.479 5.218 4.740 -0.001 0.000 0.316 72 N C 0.094 175.704 175.510 0.166 0.000 1.601 72 N CA -0.371 52.784 53.050 0.174 0.000 0.805 72 N CB 0.558 39.119 38.487 0.124 0.000 1.873 72 N HN 0.307 nan 8.380 nan 0.000 0.615 73 D N -0.969 119.501 120.400 0.116 0.000 2.269 73 D HA -0.040 4.600 4.640 -0.001 0.000 0.208 73 D C 0.822 177.169 176.300 0.078 0.000 0.963 73 D CA 1.291 55.344 54.000 0.088 0.000 0.864 73 D CB 0.159 40.995 40.800 0.061 0.000 0.936 73 D HN 0.466 nan 8.370 nan 0.000 0.505 74 Q N -0.381 119.472 119.800 0.089 0.000 2.324 74 Q HA 0.097 4.436 4.340 -0.001 0.000 0.207 74 Q C 0.186 176.254 176.000 0.113 0.000 0.928 74 Q CA 0.712 56.564 55.803 0.082 0.000 0.890 74 Q CB 0.621 29.399 28.738 0.067 0.000 1.001 74 Q HN -0.120 nan 8.270 nan 0.000 0.517 75 K N -0.467 120.025 120.400 0.153 0.000 2.328 75 K HA 0.356 4.676 4.320 -0.001 0.000 0.246 75 K C -1.370 175.425 176.600 0.325 0.000 0.955 75 K CA -0.730 55.675 56.287 0.197 0.000 0.817 75 K CB 1.515 34.104 32.500 0.147 0.000 1.208 75 K HN -0.041 nan 8.250 nan 0.000 0.432 76 F N 2.249 122.306 119.950 0.178 0.000 2.564 76 F HA 0.274 4.801 4.527 -0.001 0.000 0.329 76 F C -0.988 175.033 175.800 0.367 0.000 1.458 76 F CA -0.951 57.201 58.000 0.252 0.000 1.117 76 F CB 0.433 39.572 39.000 0.231 0.000 1.383 76 F HN 0.286 nan 8.300 nan 0.000 0.571 77 D N 2.547 123.013 120.400 0.111 0.000 2.210 77 D HA 0.292 4.931 4.640 -0.001 0.000 0.249 77 D C -0.782 175.401 176.300 -0.195 0.000 1.078 77 D CA -0.114 53.922 54.000 0.060 0.000 0.875 77 D CB 2.362 43.183 40.800 0.035 0.000 1.175 77 D HN 0.293 nan 8.370 nan 0.000 0.440 78 L N 3.192 124.197 121.223 -0.364 0.000 2.272 78 L HA 0.327 4.666 4.340 -0.001 0.000 0.289 78 L C -0.772 175.859 176.870 -0.397 0.000 1.032 78 L CA -0.442 54.052 54.840 -0.577 0.000 0.810 78 L CB 0.497 41.876 42.059 -1.133 0.000 1.205 78 L HN 0.171 nan 8.230 nan 0.000 0.422 79 N N 5.549 124.080 118.700 -0.282 0.000 2.405 79 N HA 0.558 5.298 4.740 -0.001 0.000 0.299 79 N C -1.074 174.258 175.510 -0.297 0.000 1.075 79 N CA -0.343 52.561 53.050 -0.243 0.000 0.884 79 N CB 2.262 40.650 38.487 -0.164 0.000 1.194 79 N HN 0.362 nan 8.380 nan 0.000 0.491 80 I N 1.460 121.810 120.570 -0.366 0.000 2.509 80 I HA 0.439 4.608 4.170 -0.001 0.000 0.293 80 I C -0.099 175.851 176.117 -0.279 0.000 1.020 80 I CA -0.427 60.586 61.300 -0.478 0.000 1.088 80 I CB 1.700 39.307 38.000 -0.654 0.000 1.267 80 I HN 0.344 nan 8.210 nan 0.000 0.430 81 I N 4.947 125.382 120.570 -0.226 0.000 2.354 81 I HA 0.574 4.744 4.170 -0.001 0.000 0.286 81 I C 0.512 176.560 176.117 -0.114 0.000 1.007 81 I CA -0.564 60.654 61.300 -0.135 0.000 1.167 81 I CB 1.266 39.211 38.000 -0.092 0.000 1.320 81 I HN 0.826 nan 8.210 nan 0.000 0.458 82 G N 4.656 113.405 108.800 -0.086 0.000 2.545 82 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.279 82 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.279 82 G C 0.169 175.048 174.900 -0.034 0.000 1.131 82 G CA -0.230 44.840 45.100 -0.049 0.000 1.100 82 G HN 1.005 nan 8.290 nan 0.000 0.525 83 A N 0.792 123.607 122.820 -0.007 0.000 2.520 83 A HA 0.684 5.004 4.320 -0.001 0.000 0.235 83 A C 0.940 178.614 177.584 0.150 0.000 1.065 83 A CA 0.631 52.720 52.037 0.086 0.000 0.764 83 A CB 0.382 19.480 19.000 0.164 0.000 1.002 83 A HN 0.820 nan 8.150 nan 0.000 0.502 84 R N 0.440 121.008 120.500 0.113 0.000 2.854 84 R HA 0.314 4.653 4.340 -0.001 0.000 0.271 84 R C 0.425 176.459 176.300 -0.443 0.000 0.994 84 R CA -0.780 55.273 56.100 -0.078 0.000 0.945 84 R CB 1.461 31.739 30.300 -0.036 0.000 1.194 84 R HN 0.888 nan 8.270 nan 0.000 0.476 85 E N 0.766 120.519 120.200 -0.744 0.000 2.110 85 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 85 E C 0.486 176.752 176.600 -0.557 0.000 0.988 85 E CA 1.204 56.907 56.400 -1.162 0.000 0.804 85 E CB 0.116 29.435 29.700 -0.635 0.000 0.745 85 E HN 0.492 nan 8.360 nan 0.000 0.458 86 D N 1.133 121.387 120.400 -0.243 0.000 2.309 86 D HA -0.130 4.509 4.640 -0.001 0.000 0.212 86 D C 1.223 177.555 176.300 0.053 0.000 0.968 86 D CA 0.727 54.689 54.000 -0.064 0.000 0.882 86 D CB -0.248 40.545 40.800 -0.011 0.000 0.918 86 D HN 0.150 nan 8.370 nan 0.000 0.503 87 D N 0.704 121.172 120.400 0.113 0.000 2.218 87 D HA -0.071 4.568 4.640 -0.001 0.000 0.204 87 D C 1.379 177.916 176.300 0.395 0.000 0.976 87 D CA 0.580 54.783 54.000 0.338 0.000 0.853 87 D CB -0.501 40.508 40.800 0.348 0.000 0.939 87 D HN 0.125 nan 8.370 nan 0.000 0.481 88 G N -0.555 108.456 108.800 0.352 0.000 2.484 88 G HA2 0.400 4.360 3.960 -0.001 0.000 0.235 88 G HA3 0.400 4.360 3.960 -0.001 0.000 0.235 88 G C 0.549 175.565 174.900 0.194 0.000 1.282 88 G CA 0.466 45.791 45.100 0.376 0.000 0.857 88 G HN 0.449 nan 8.290 nan 0.000 0.571 89 G N 0.616 109.512 108.800 0.161 0.000 2.352 89 G HA2 0.353 4.312 3.960 -0.001 0.000 0.283 89 G HA3 0.353 4.312 3.960 -0.001 0.000 0.283 89 G C -1.242 173.619 174.900 -0.065 0.000 1.308 89 G CA -0.803 44.280 45.100 -0.028 0.000 0.892 89 G HN 0.697 nan 8.290 nan 0.000 0.504 90 E N -0.475 119.528 120.200 -0.327 0.000 2.210 90 E HA 0.556 4.906 4.350 -0.001 0.000 0.266 90 E C -1.691 174.397 176.600 -0.853 0.000 0.883 90 E CA -0.559 55.609 56.400 -0.388 0.000 0.761 90 E CB 2.342 31.861 29.700 -0.302 0.000 1.156 90 E HN 0.388 nan 8.360 nan 0.000 0.412 91 Y N 1.670 121.640 120.300 -0.549 0.000 2.341 91 Y HA 0.401 4.950 4.550 -0.001 0.000 0.338 91 Y C -0.711 175.129 175.900 -0.101 0.000 0.965 91 Y CA -0.908 56.991 58.100 -0.334 0.000 1.108 91 Y CB 0.880 39.274 38.460 -0.109 0.000 1.180 91 Y HN 0.376 nan 8.280 nan 0.000 0.458 92 F N 1.855 122.101 119.950 0.493 0.000 2.482 92 F HA 0.488 5.015 4.527 -0.001 0.000 0.331 92 F C -0.129 175.790 175.800 0.200 0.000 1.115 92 F CA -1.530 56.591 58.000 0.202 0.000 0.955 92 F CB 1.015 39.767 39.000 -0.413 0.000 1.136 92 F HN 0.389 nan 8.300 nan 0.000 0.452 93 c N 3.011 121.564 118.600 -0.077 0.000 2.273 93 c HA 0.914 5.483 4.570 -0.001 0.000 0.328 93 c C 0.299 174.457 174.090 0.113 0.000 1.275 93 c CA -0.013 56.047 56.329 -0.448 0.000 1.704 93 c CB -0.690 41.122 42.510 -1.164 0.000 2.326 93 c HN 1.026 nan 8.230 nan 0.000 0.517 94 G N 4.020 112.907 108.800 0.145 0.000 2.659 94 G HA2 0.564 4.524 3.960 -0.001 0.000 0.296 94 G HA3 0.564 4.524 3.960 -0.001 0.000 0.296 94 G C -1.922 172.891 174.900 -0.145 0.000 1.369 94 G CA -0.227 44.801 45.100 -0.121 0.000 0.937 94 G HN 0.806 nan 8.290 nan 0.000 0.485 95 E N 0.878 120.950 120.200 -0.214 0.000 2.158 95 E HA 0.466 4.815 4.350 -0.001 0.000 0.271 95 E C -0.658 175.828 176.600 -0.190 0.000 0.911 95 E CA -0.594 55.707 56.400 -0.165 0.000 0.767 95 E CB 2.011 31.621 29.700 -0.151 0.000 1.120 95 E HN 0.200 nan 8.360 nan 0.000 0.405 96 V N 4.828 124.661 119.914 -0.135 0.000 2.508 96 V HA 0.075 4.194 4.120 -0.001 0.000 0.281 96 V C -0.210 175.821 176.094 -0.105 0.000 1.041 96 V CA 0.322 62.546 62.300 -0.126 0.000 1.016 96 V CB 0.849 32.628 31.823 -0.072 0.000 0.984 96 V HN 0.688 nan 8.190 nan 0.000 0.478 97 E N 4.027 124.163 120.200 -0.108 0.000 2.185 97 E HA 0.574 4.923 4.350 -0.001 0.000 0.261 97 E C 0.802 177.359 176.600 -0.072 0.000 0.879 97 E CA 0.159 56.508 56.400 -0.084 0.000 0.756 97 E CB 1.714 31.363 29.700 -0.085 0.000 1.152 97 E HN 0.853 nan 8.360 nan 0.000 0.416 98 G N 3.854 112.619 108.800 -0.058 0.000 2.687 98 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.303 98 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.303 98 G C 0.613 175.484 174.900 -0.049 0.000 1.209 98 G CA 0.522 45.593 45.100 -0.048 0.000 0.968 98 G HN 0.748 nan 8.290 nan 0.000 0.549 99 I N -1.668 118.871 120.570 -0.052 0.000 3.994 99 I HA 0.552 4.721 4.170 -0.001 0.000 0.323 99 I C -0.267 175.807 176.117 -0.071 0.000 1.501 99 I CA -0.683 60.586 61.300 -0.052 0.000 1.112 99 I CB 0.667 38.645 38.000 -0.037 0.000 1.254 99 I HN 0.150 nan 8.210 nan 0.000 0.495 100 I N 3.510 124.027 120.570 -0.089 0.000 2.312 100 I HA 0.347 4.517 4.170 -0.001 0.000 0.290 100 I C -0.160 175.849 176.117 -0.180 0.000 1.008 100 I CA -0.660 60.570 61.300 -0.117 0.000 1.226 100 I CB 1.803 39.743 38.000 -0.099 0.000 1.371 100 I HN 0.157 nan 8.210 nan 0.000 0.468 101 I N 7.359 127.769 120.570 -0.266 0.000 2.371 101 I HA 0.176 4.345 4.170 -0.001 0.000 0.290 101 I C 0.089 175.892 176.117 -0.523 0.000 1.028 101 I CA -0.280 60.741 61.300 -0.465 0.000 1.345 101 I CB 0.689 38.258 38.000 -0.718 0.000 1.407 101 I HN 0.629 nan 8.210 nan 0.000 0.501 102 K N 7.714 127.857 120.400 -0.428 0.000 2.240 102 K HA 0.338 4.658 4.320 -0.001 0.000 0.271 102 K C -1.634 174.757 176.600 -0.348 0.000 1.018 102 K CA -0.462 55.644 56.287 -0.302 0.000 0.874 102 K CB 0.754 33.155 32.500 -0.165 0.000 1.098 102 K HN 0.363 nan 8.250 nan 0.000 0.458 103 F N 2.832 122.726 119.950 -0.094 0.000 2.391 103 F HA 0.145 4.672 4.527 -0.001 0.000 0.359 103 F C 1.515 177.282 175.800 -0.055 0.000 1.122 103 F CA -0.377 57.575 58.000 -0.080 0.000 1.120 103 F CB 1.829 40.758 39.000 -0.117 0.000 1.142 103 F HN 0.690 nan 8.300 nan 0.000 0.483 104 T N -2.242 112.379 114.554 0.112 0.000 3.037 104 T HA 0.252 4.602 4.350 -0.001 0.000 0.251 104 T C 0.535 175.283 174.700 0.080 0.000 1.079 104 T CA -0.007 62.129 62.100 0.060 0.000 1.067 104 T CB 0.191 69.065 68.868 0.011 0.000 0.948 104 T HN 0.361 nan 8.240 nan 0.000 0.496 105 S N -1.047 114.715 115.700 0.103 0.000 2.537 105 S HA 0.708 5.177 4.470 -0.001 0.000 0.271 105 S C -0.789 173.936 174.600 0.208 0.000 1.148 105 S CA -0.394 57.884 58.200 0.130 0.000 0.868 105 S CB 1.680 64.934 63.200 0.089 0.000 1.115 105 S HN 0.829 nan 8.310 nan 0.000 0.461 106 G N 0.757 109.740 108.800 0.305 0.000 2.660 106 G HA2 0.651 4.610 3.960 -0.001 0.000 0.290 106 G HA3 0.651 4.610 3.960 -0.001 0.000 0.290 106 G C -1.676 173.464 174.900 0.399 0.000 1.432 106 G CA -0.404 44.967 45.100 0.452 0.000 0.807 106 G HN 0.618 nan 8.290 nan 0.000 0.485 107 T N 0.229 115.014 114.554 0.384 0.000 2.879 107 T HA 0.449 4.799 4.350 -0.001 0.000 0.290 107 T C -0.151 174.672 174.700 0.206 0.000 0.993 107 T CA -0.593 61.672 62.100 0.275 0.000 0.975 107 T CB 1.664 70.655 68.868 0.206 0.000 0.981 107 T HN 0.556 nan 8.240 nan 0.000 0.439 108 R N 3.462 124.054 120.500 0.153 0.000 2.235 108 R HA 0.415 4.755 4.340 -0.001 0.000 0.338 108 R C -0.853 175.496 176.300 0.083 0.000 1.087 108 R CA -0.683 55.485 56.100 0.113 0.000 0.948 108 R CB -0.015 30.339 30.300 0.091 0.000 1.099 108 R HN 0.375 nan 8.270 nan 0.000 0.483 109 L N 5.098 126.393 121.223 0.121 0.000 2.260 109 L HA 0.246 4.586 4.340 -0.001 0.000 0.289 109 L C -0.854 176.061 176.870 0.076 0.000 1.057 109 L CA 0.337 55.217 54.840 0.067 0.000 0.811 109 L CB 1.288 43.413 42.059 0.109 0.000 1.184 109 L HN 0.645 nan 8.230 nan 0.000 0.429 110 Q N 4.070 123.847 119.800 -0.038 0.000 2.387 110 Q HA 0.553 4.892 4.340 -0.001 0.000 0.273 110 Q C -1.211 174.661 176.000 -0.214 0.000 1.089 110 Q CA -0.683 55.121 55.803 0.001 0.000 0.824 110 Q CB 2.063 30.798 28.738 -0.004 0.000 1.367 110 Q HN 0.453 nan 8.270 nan 0.000 0.443 111 F N 0.000 119.944 119.950 -0.010 0.000 2.286 111 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 111 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 111 F CB 0.000 38.991 39.000 -0.014 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574