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 1kb5_1_B DATA FIRST_RESID 1 DATA SEQUENCE VTLLEQNPRW RLVPRGQAVN LRcILKNSQP WMSWYQQDLQ KQLQWLFTLR DATA SEQUENCE SPGDKEVKSL PGADYLATRV TDTELRLQVA NMSQGRTXXL YcTCSAAPDW DATA SEQUENCE GASATLYFGS GTRLTL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 0.001 0.000 1.182 1 V CA 0.000 62.308 62.300 0.013 0.000 1.235 1 V CB 0.000 31.830 31.823 0.012 0.000 1.184 2 T N 2.651 117.196 114.554 -0.014 0.000 3.471 2 T HA 0.026 4.376 4.350 0.000 0.000 0.081 2 T C 0.281 174.948 174.700 -0.055 0.000 0.367 2 T CA 0.246 62.325 62.100 -0.035 0.000 0.565 2 T CB -0.383 68.460 68.868 -0.042 0.000 0.537 2 T HN 0.338 nan 8.240 nan 0.000 0.177 3 L N 0.891 122.067 121.223 -0.079 0.000 2.249 3 L HA 0.583 4.923 4.340 0.000 0.000 0.207 3 L C 0.166 176.999 176.870 -0.061 0.000 1.090 3 L CA 1.293 56.073 54.840 -0.100 0.000 0.802 3 L CB -0.390 41.560 42.059 -0.182 0.000 0.947 3 L HN 0.408 nan 8.230 nan 0.000 0.453 4 L N -0.984 120.215 121.223 -0.041 0.000 2.381 4 L HA 0.392 4.732 4.340 0.000 0.000 0.268 4 L C -0.274 176.593 176.870 -0.005 0.000 0.997 4 L CA -0.376 54.446 54.840 -0.031 0.000 0.818 4 L CB 2.249 44.282 42.059 -0.045 0.000 1.310 4 L HN -0.137 nan 8.230 nan 0.000 0.416 5 E N 2.841 123.041 120.200 -0.000 0.000 2.121 5 E HA 0.211 4.561 4.350 0.000 0.000 0.255 5 E C -1.127 175.498 176.600 0.041 0.000 0.906 5 E CA -0.401 56.012 56.400 0.022 0.000 0.745 5 E CB 1.084 30.795 29.700 0.018 0.000 1.155 5 E HN 0.490 nan 8.360 nan 0.000 0.424 6 Q N 3.368 123.205 119.800 0.062 0.000 2.368 6 Q HA 0.295 4.635 4.340 0.000 0.000 0.256 6 Q C -1.053 175.013 176.000 0.109 0.000 0.980 6 Q CA -0.573 55.290 55.803 0.099 0.000 0.887 6 Q CB 0.953 29.761 28.738 0.116 0.000 1.221 6 Q HN 0.396 nan 8.270 nan 0.000 0.458 7 N N 3.727 122.499 118.700 0.121 0.000 2.269 7 N HA 0.508 5.248 4.740 0.000 0.000 0.304 7 N C -2.546 173.029 175.510 0.110 0.000 1.072 7 N CA -1.392 51.720 53.050 0.103 0.000 0.802 7 N CB 1.975 40.509 38.487 0.079 0.000 1.348 7 N HN 0.357 nan 8.380 nan 0.000 0.484 8 P HA 0.436 nan 4.420 nan 0.000 0.317 8 P C 0.409 177.768 177.300 0.099 0.000 1.307 8 P CA -0.257 62.895 63.100 0.086 0.000 0.749 8 P CB 2.040 33.787 31.700 0.077 0.000 1.377 9 R N -1.903 118.667 120.500 0.116 0.000 2.086 9 R HA 0.124 4.464 4.340 0.000 0.000 0.194 9 R C 0.559 176.978 176.300 0.199 0.000 1.312 9 R CA 0.765 56.950 56.100 0.142 0.000 1.145 9 R CB -0.527 29.863 30.300 0.150 0.000 1.050 9 R HN 0.538 nan 8.270 nan 0.000 0.479 10 W N 3.495 124.804 121.300 0.015 0.000 1.788 10 W HA 0.356 5.016 4.660 0.000 0.000 0.318 10 W C -0.318 176.205 176.519 0.007 0.000 0.785 10 W CA -1.323 56.028 57.345 0.010 0.000 2.625 10 W CB -0.348 29.119 29.460 0.012 0.000 2.210 10 W HN -0.087 nan 8.180 nan 0.000 0.591 11 R N 2.002 122.644 120.500 0.236 0.000 2.905 11 R HA 0.196 4.536 4.340 0.000 0.000 0.273 11 R C -0.638 175.784 176.300 0.204 0.000 1.033 11 R CA 0.428 56.631 56.100 0.172 0.000 1.182 11 R CB 0.422 30.776 30.300 0.090 0.000 1.097 11 R HN 0.221 nan 8.270 nan 0.000 0.504 12 L N 2.522 123.834 121.223 0.148 0.000 2.446 12 L HA 0.414 4.754 4.340 0.000 0.000 0.268 12 L C -1.482 175.429 176.870 0.067 0.000 0.975 12 L CA -0.658 54.259 54.840 0.130 0.000 0.848 12 L CB 1.647 43.809 42.059 0.171 0.000 1.225 12 L HN 0.373 nan 8.230 nan 0.000 0.410 13 V N 7.839 127.778 119.914 0.043 0.000 2.583 13 V HA 0.500 4.620 4.120 0.000 0.000 0.287 13 V C -1.434 174.670 176.094 0.016 0.000 1.051 13 V CA -0.923 61.389 62.300 0.019 0.000 1.010 13 V CB 1.068 32.892 31.823 0.001 0.000 0.988 13 V HN 0.930 nan 8.190 nan 0.000 0.478 14 P HA 0.002 nan 4.420 nan 0.000 0.210 14 P C 0.936 178.237 177.300 0.001 0.000 1.191 14 P CA 1.385 64.489 63.100 0.007 0.000 0.917 14 P CB 0.188 31.890 31.700 0.004 0.000 0.778 15 R N -4.411 116.084 120.500 -0.007 0.000 2.185 15 R HA 0.012 4.352 4.340 0.000 0.000 0.029 15 R C 1.671 177.959 176.300 -0.021 0.000 0.821 15 R CA 0.758 56.849 56.100 -0.014 0.000 3.402 15 R CB -1.105 29.189 30.300 -0.011 0.000 0.828 15 R HN 0.183 nan 8.270 nan 0.000 0.566 16 G N 1.612 110.402 108.800 -0.017 0.000 3.189 16 G HA2 0.148 4.108 3.960 0.000 0.000 0.225 16 G HA3 0.148 4.108 3.960 0.000 0.000 0.225 16 G C 0.019 174.906 174.900 -0.020 0.000 1.159 16 G CA 0.061 45.149 45.100 -0.020 0.000 0.763 16 G HN 0.034 nan 8.290 nan 0.000 0.549 17 Q N -0.103 119.686 119.800 -0.019 0.000 2.257 17 Q HA 0.632 4.972 4.340 0.000 0.000 0.262 17 Q C -0.564 175.422 176.000 -0.023 0.000 0.997 17 Q CA -0.694 55.099 55.803 -0.018 0.000 0.873 17 Q CB 2.050 30.782 28.738 -0.010 0.000 1.312 17 Q HN 0.065 nan 8.270 nan 0.000 0.450 18 A N 2.282 125.087 122.820 -0.024 0.000 2.582 18 A HA 0.475 4.795 4.320 0.000 0.000 0.336 18 A C 0.011 177.581 177.584 -0.023 0.000 1.445 18 A CA -0.510 51.510 52.037 -0.029 0.000 0.997 18 A CB -0.087 18.894 19.000 -0.031 0.000 1.148 18 A HN 0.434 nan 8.150 nan 0.000 0.514 19 V N 2.382 122.283 119.914 -0.021 0.000 3.096 19 V HA 0.181 4.301 4.120 0.000 0.000 0.306 19 V C 0.464 176.541 176.094 -0.029 0.000 1.088 19 V CA 0.264 62.555 62.300 -0.015 0.000 1.129 19 V CB 0.924 32.742 31.823 -0.008 0.000 1.014 19 V HN 1.078 nan 8.190 nan 0.000 0.486 20 N N 2.039 120.723 118.700 -0.026 0.000 2.287 20 N HA 0.574 5.314 4.740 0.000 0.000 0.289 20 N C -1.471 174.013 175.510 -0.043 0.000 1.066 20 N CA -0.800 52.221 53.050 -0.049 0.000 0.841 20 N CB 1.344 39.806 38.487 -0.042 0.000 1.599 20 N HN 0.346 nan 8.380 nan 0.000 0.476 21 L N 0.852 122.019 121.223 -0.094 0.000 2.347 21 L HA 0.700 5.040 4.340 0.000 0.000 0.268 21 L C 0.289 177.188 176.870 0.049 0.000 1.019 21 L CA -0.724 54.091 54.840 -0.042 0.000 0.806 21 L CB 0.748 42.716 42.059 -0.151 0.000 1.339 21 L HN 0.822 nan 8.230 nan 0.000 0.463 22 R N -0.224 120.402 120.500 0.211 0.000 2.633 22 R HA 0.400 4.740 4.340 0.000 0.000 0.256 22 R C -1.931 174.547 176.300 0.298 0.000 1.131 22 R CA -0.350 55.910 56.100 0.267 0.000 0.994 22 R CB 1.833 32.213 30.300 0.135 0.000 1.261 22 R HN 0.851 nan 8.270 nan 0.000 0.446 23 c N 6.242 124.999 118.600 0.262 0.000 2.498 23 c HA 0.702 5.272 4.570 0.000 0.000 0.316 23 c C -0.665 173.438 174.090 0.021 0.000 1.209 23 c CA -0.660 55.718 56.329 0.081 0.000 1.518 23 c CB 0.715 43.145 42.510 -0.135 0.000 2.147 23 c HN 0.664 nan 8.230 nan 0.000 0.483 24 I N 5.881 126.456 120.570 0.010 0.000 2.378 24 I HA 0.337 4.507 4.170 0.000 0.000 0.291 24 I C -0.245 175.860 176.117 -0.021 0.000 0.992 24 I CA -0.541 60.759 61.300 -0.000 0.000 1.154 24 I CB 1.411 39.419 38.000 0.013 0.000 1.315 24 I HN 0.612 nan 8.210 nan 0.000 0.448 25 L N 8.171 129.378 121.223 -0.027 0.000 2.342 25 L HA 0.240 4.580 4.340 0.000 0.000 0.285 25 L C 1.339 178.196 176.870 -0.021 0.000 1.095 25 L CA 0.324 55.145 54.840 -0.031 0.000 0.843 25 L CB 0.228 42.270 42.059 -0.029 0.000 1.201 25 L HN 0.453 nan 8.230 nan 0.000 0.445 26 K N 2.531 122.915 120.400 -0.027 0.000 2.076 26 K HA 0.016 4.336 4.320 0.000 0.000 0.204 26 K C 0.490 177.075 176.600 -0.025 0.000 1.051 26 K CA 0.408 56.681 56.287 -0.023 0.000 0.949 26 K CB -0.228 32.257 32.500 -0.026 0.000 0.726 26 K HN 0.553 nan 8.250 nan 0.000 0.443 27 N N 1.298 119.977 118.700 -0.036 0.000 2.434 27 N HA 0.050 4.790 4.740 0.000 0.000 0.272 27 N C -0.057 175.448 175.510 -0.008 0.000 1.040 27 N CA 0.113 53.145 53.050 -0.030 0.000 0.956 27 N CB 1.403 39.858 38.487 -0.053 0.000 1.108 27 N HN -0.117 nan 8.380 nan 0.000 0.481 28 S N 2.126 117.827 115.700 0.003 0.000 2.603 28 S HA -0.044 4.426 4.470 0.000 0.000 0.229 28 S C 0.602 175.226 174.600 0.039 0.000 0.972 28 S CA 0.445 58.657 58.200 0.019 0.000 0.935 28 S CB 0.008 63.218 63.200 0.017 0.000 0.769 28 S HN 0.576 nan 8.310 nan 0.000 0.536 29 Q N 1.178 121.000 119.800 0.036 0.000 2.936 29 Q HA 0.249 4.589 4.340 0.000 0.000 0.383 29 Q C -2.016 174.031 176.000 0.079 0.000 1.167 29 Q CA -0.895 54.941 55.803 0.054 0.000 1.038 29 Q CB 0.558 29.316 28.738 0.033 0.000 1.409 29 Q HN 0.264 nan 8.270 nan 0.000 0.448 30 P HA -0.077 nan 4.420 nan 0.000 0.535 30 P C -1.099 176.251 177.300 0.083 0.000 0.738 30 P CA -0.197 62.985 63.100 0.137 0.000 2.509 30 P CB -0.390 31.387 31.700 0.127 0.000 1.141 31 W N 3.715 125.021 121.300 0.010 0.000 2.422 31 W HA 0.456 5.116 4.660 -0.000 0.000 0.349 31 W C -0.327 176.190 176.519 -0.004 0.000 1.062 31 W CA 0.372 57.726 57.345 0.016 0.000 1.497 31 W CB 0.235 29.702 29.460 0.012 0.000 1.407 31 W HN -0.177 nan 8.180 nan 0.000 0.393 32 M N 3.418 123.030 119.600 0.020 0.000 2.294 32 M HA 0.315 4.795 4.480 0.000 0.000 0.335 32 M C 0.037 176.320 176.300 -0.028 0.000 1.079 32 M CA -0.274 55.004 55.300 -0.037 0.000 0.982 32 M CB 1.946 34.468 32.600 -0.130 0.000 1.651 32 M HN -0.035 nan 8.290 nan 0.000 0.437 33 S N 1.023 116.713 115.700 -0.018 0.000 2.726 33 S HA 0.690 5.160 4.470 0.000 0.000 0.308 33 S C -1.564 173.005 174.600 -0.051 0.000 1.115 33 S CA -0.841 57.428 58.200 0.116 0.000 0.965 33 S CB 1.395 64.865 63.200 0.451 0.000 1.145 33 S HN 0.698 nan 8.310 nan 0.000 0.532 34 W N 0.523 121.922 121.300 0.166 0.000 2.656 34 W HA 0.643 5.303 4.660 0.000 0.000 0.327 34 W C -1.389 175.145 176.519 0.025 0.000 1.041 34 W CA -0.414 56.996 57.345 0.108 0.000 1.229 34 W CB 1.169 30.690 29.460 0.101 0.000 1.397 34 W HN 0.552 nan 8.180 nan 0.000 0.479 35 Y N 1.335 121.761 120.300 0.210 0.000 2.602 35 Y HA 0.463 5.013 4.550 0.000 0.000 0.342 35 Y C -0.114 175.881 175.900 0.159 0.000 1.029 35 Y CA -1.510 56.688 58.100 0.163 0.000 1.080 35 Y CB 2.228 40.877 38.460 0.316 0.000 1.284 35 Y HN 0.411 nan 8.280 nan 0.000 0.485 36 Q N 0.591 120.545 119.800 0.256 0.000 2.394 36 Q HA 0.642 4.982 4.340 0.000 0.000 0.273 36 Q C -1.589 174.562 176.000 0.252 0.000 1.089 36 Q CA -1.275 54.632 55.803 0.174 0.000 0.812 36 Q CB 2.864 31.642 28.738 0.066 0.000 1.353 36 Q HN 0.561 nan 8.270 nan 0.000 0.438 37 Q N 1.889 121.813 119.800 0.208 0.000 2.397 37 Q HA 0.236 4.576 4.340 0.000 0.000 0.260 37 Q C -1.527 174.531 176.000 0.097 0.000 1.002 37 Q CA -0.468 55.454 55.803 0.198 0.000 0.716 37 Q CB 1.273 30.199 28.738 0.313 0.000 1.258 37 Q HN 0.802 nan 8.270 nan 0.000 0.477 38 D N 1.837 122.285 120.400 0.080 0.000 2.371 38 D HA -0.029 4.611 4.640 0.000 0.000 0.242 38 D C 0.727 177.042 176.300 0.024 0.000 1.218 38 D CA -0.324 53.703 54.000 0.044 0.000 0.945 38 D CB 0.868 41.695 40.800 0.044 0.000 1.137 38 D HN 0.644 nan 8.370 nan 0.000 0.464 39 L N -0.371 120.855 121.223 0.006 0.000 2.189 39 L HA -0.193 4.147 4.340 0.000 0.000 0.214 39 L C 1.851 178.723 176.870 0.004 0.000 1.097 39 L CA 1.301 56.139 54.840 -0.004 0.000 0.764 39 L CB -0.522 41.530 42.059 -0.012 0.000 0.900 39 L HN 0.610 nan 8.230 nan 0.000 0.436 40 Q N 1.049 120.856 119.800 0.013 0.000 2.225 40 Q HA 0.025 4.365 4.340 0.000 0.000 0.259 40 Q C 0.220 176.232 176.000 0.020 0.000 0.872 40 Q CA -0.013 55.798 55.803 0.014 0.000 1.042 40 Q CB -0.210 28.535 28.738 0.012 0.000 1.142 40 Q HN 0.563 nan 8.270 nan 0.000 0.463 41 K N -0.047 120.369 120.400 0.026 0.000 2.948 41 K HA -0.268 4.052 4.320 0.000 0.000 0.253 41 K C -1.006 175.623 176.600 0.049 0.000 0.970 41 K CA 1.199 57.510 56.287 0.039 0.000 0.716 41 K CB -2.067 30.451 32.500 0.030 0.000 1.249 41 K HN 0.566 nan 8.250 nan 0.000 0.483 42 Q N 0.512 120.344 119.800 0.053 0.000 2.332 42 Q HA 0.317 4.657 4.340 0.000 0.000 0.263 42 Q C -0.281 175.778 176.000 0.099 0.000 0.979 42 Q CA -0.707 55.133 55.803 0.062 0.000 0.885 42 Q CB 0.904 29.672 28.738 0.049 0.000 1.218 42 Q HN 0.259 nan 8.270 nan 0.000 0.405 43 L N 2.556 123.851 121.223 0.120 0.000 2.289 43 L HA 0.240 4.580 4.340 0.000 0.000 0.285 43 L C -0.645 176.367 176.870 0.236 0.000 1.049 43 L CA 0.311 55.276 54.840 0.208 0.000 0.804 43 L CB 1.372 43.546 42.059 0.191 0.000 1.195 43 L HN 0.571 nan 8.230 nan 0.000 0.428 44 Q N 3.400 123.354 119.800 0.256 0.000 2.304 44 Q HA 0.136 4.476 4.340 0.000 0.000 0.270 44 Q C -1.631 174.333 176.000 -0.061 0.000 1.035 44 Q CA -0.700 55.177 55.803 0.123 0.000 0.781 44 Q CB 2.040 30.812 28.738 0.058 0.000 1.261 44 Q HN 0.727 nan 8.270 nan 0.000 0.444 45 W N 5.063 126.068 121.300 -0.492 0.000 2.190 45 W HA 0.163 4.823 4.660 0.000 0.000 0.330 45 W C -0.563 175.583 176.519 -0.621 0.000 1.299 45 W CA 0.193 56.877 57.345 -1.102 0.000 1.215 45 W CB 0.441 29.418 29.460 -0.805 0.000 1.147 45 W HN 0.726 nan 8.180 nan 0.000 0.563 46 L N 4.393 124.838 121.223 -1.297 0.000 2.453 46 L HA 0.334 4.674 4.340 0.000 0.000 0.190 46 L C -0.322 175.249 176.870 -2.163 0.000 1.093 46 L CA 0.153 54.073 54.840 -1.533 0.000 0.834 46 L CB -0.373 40.809 42.059 -1.463 0.000 1.090 46 L HN 0.366 nan 8.230 nan 0.000 0.489 47 F N -2.461 116.704 119.950 -1.310 0.000 2.741 47 F HA 0.484 5.011 4.527 0.000 0.000 0.311 47 F C -0.845 174.811 175.800 -0.241 0.000 1.149 47 F CA -1.513 55.940 58.000 -0.911 0.000 0.930 47 F CB 0.887 39.652 39.000 -0.392 0.000 1.312 47 F HN -0.402 nan 8.300 nan 0.000 0.450 48 T N 2.750 117.520 114.554 0.361 0.000 2.963 48 T HA 0.615 4.965 4.350 0.000 0.000 0.328 48 T C -1.063 173.735 174.700 0.162 0.000 1.048 48 T CA -0.352 61.959 62.100 0.352 0.000 1.033 48 T CB 0.547 69.709 68.868 0.491 0.000 1.010 48 T HN 0.455 nan 8.240 nan 0.000 0.469 49 L N 3.170 124.428 121.223 0.058 0.000 2.272 49 L HA 0.528 4.868 4.340 0.000 0.000 0.284 49 L C 1.693 178.477 176.870 -0.143 0.000 1.045 49 L CA -0.413 54.403 54.840 -0.041 0.000 0.842 49 L CB 0.446 42.477 42.059 -0.045 0.000 1.224 49 L HN 0.377 nan 8.230 nan 0.000 0.430 50 R N 0.810 121.156 120.500 -0.257 0.000 2.055 50 R HA 0.156 4.496 4.340 0.000 0.000 0.226 50 R C 0.240 176.345 176.300 -0.325 0.000 1.135 50 R CA 0.609 56.422 56.100 -0.478 0.000 0.959 50 R CB 0.379 30.207 30.300 -0.787 0.000 0.854 50 R HN 0.685 nan 8.270 nan 0.000 0.431 51 S N 1.802 117.373 115.700 -0.216 0.000 2.617 51 S HA 0.391 4.861 4.470 0.000 0.000 0.283 51 S C -2.549 171.996 174.600 -0.092 0.000 1.189 51 S CA -1.457 56.660 58.200 -0.138 0.000 1.036 51 S CB 1.697 64.836 63.200 -0.101 0.000 1.014 51 S HN 0.089 nan 8.310 nan 0.000 0.522 52 P HA 0.275 nan 4.420 nan 0.000 0.271 52 P C 0.795 178.072 177.300 -0.039 0.000 1.220 52 P CA 0.657 63.729 63.100 -0.046 0.000 0.768 52 P CB 0.156 31.837 31.700 -0.033 0.000 0.848 53 G N 1.866 110.644 108.800 -0.036 0.000 2.132 53 G HA2 -0.184 3.776 3.960 0.000 0.000 0.234 53 G HA3 -0.184 3.776 3.960 0.000 0.000 0.234 53 G C -0.429 174.446 174.900 -0.042 0.000 0.989 53 G CA -0.419 44.660 45.100 -0.034 0.000 0.676 53 G HN 0.494 nan 8.290 nan 0.000 0.522 54 D N 1.111 121.480 120.400 -0.052 0.000 2.380 54 D HA 0.499 5.139 4.640 0.000 0.000 0.230 54 D C 0.670 176.923 176.300 -0.079 0.000 1.154 54 D CA -0.054 53.910 54.000 -0.060 0.000 0.859 54 D CB 0.776 41.535 40.800 -0.068 0.000 1.045 54 D HN 0.754 nan 8.370 nan 0.000 0.495 55 K N 0.913 121.261 120.400 -0.086 0.000 2.156 55 K HA 0.728 5.048 4.320 0.000 0.000 0.250 55 K C -0.115 176.391 176.600 -0.157 0.000 0.955 55 K CA -0.845 55.365 56.287 -0.129 0.000 0.855 55 K CB 2.246 34.685 32.500 -0.101 0.000 1.101 55 K HN -0.049 nan 8.250 nan 0.000 0.434 56 E N 0.975 121.010 120.200 -0.276 0.000 2.413 56 E HA 0.403 4.753 4.350 0.000 0.000 0.277 56 E C -1.247 175.184 176.600 -0.282 0.000 0.958 56 E CA -0.913 55.333 56.400 -0.256 0.000 0.779 56 E CB 2.436 31.954 29.700 -0.303 0.000 1.278 56 E HN 0.550 nan 8.360 nan 0.000 0.456 57 V N -1.116 118.776 119.914 -0.037 0.000 3.102 57 V HA 0.855 4.975 4.120 0.000 0.000 0.312 57 V C -0.473 175.786 176.094 0.274 0.000 1.135 57 V CA -0.870 61.481 62.300 0.086 0.000 1.022 57 V CB 2.385 34.226 31.823 0.029 0.000 1.056 57 V HN 0.676 nan 8.190 nan 0.000 0.436 58 K N 0.634 121.217 120.400 0.305 0.000 2.607 58 K HA 0.726 5.046 4.320 0.000 0.000 0.287 58 K C -1.496 175.174 176.600 0.117 0.000 0.996 58 K CA 0.124 56.535 56.287 0.205 0.000 0.876 58 K CB 2.236 34.837 32.500 0.168 0.000 1.496 58 K HN 1.433 nan 8.250 nan 0.000 0.415 59 S N 2.789 118.511 115.700 0.037 0.000 2.720 59 S HA 0.642 5.112 4.470 0.000 0.000 0.278 59 S C -1.669 172.903 174.600 -0.047 0.000 1.172 59 S CA -0.758 57.421 58.200 -0.035 0.000 1.019 59 S CB 0.582 63.761 63.200 -0.034 0.000 1.049 59 S HN 0.411 nan 8.310 nan 0.000 0.483 60 L N 3.338 124.501 121.223 -0.099 0.000 2.301 60 L HA 0.723 5.063 4.340 0.000 0.000 0.264 60 L C -2.443 174.372 176.870 -0.092 0.000 1.016 60 L CA -2.337 52.463 54.840 -0.067 0.000 0.821 60 L CB 1.486 43.531 42.059 -0.023 0.000 1.346 60 L HN 0.440 nan 8.230 nan 0.000 0.429 61 P HA 0.212 nan 4.420 nan 0.000 0.267 61 P C 0.682 177.943 177.300 -0.065 0.000 1.209 61 P CA 0.490 63.559 63.100 -0.052 0.000 0.763 61 P CB 0.662 32.344 31.700 -0.029 0.000 0.816 62 G N 1.551 110.304 108.800 -0.079 0.000 2.175 62 G HA2 0.055 4.015 3.960 0.000 0.000 0.244 62 G HA3 0.055 4.015 3.960 0.000 0.000 0.244 62 G C 0.098 174.914 174.900 -0.140 0.000 0.982 62 G CA 0.003 45.053 45.100 -0.083 0.000 0.641 62 G HN 0.969 nan 8.290 nan 0.000 0.527 63 A N -0.977 121.706 122.820 -0.229 0.000 2.585 63 A HA 0.589 4.909 4.320 0.000 0.000 0.299 63 A C -1.919 175.323 177.584 -0.571 0.000 1.047 63 A CA -0.118 51.671 52.037 -0.413 0.000 0.723 63 A CB 0.822 19.514 19.000 -0.513 0.000 1.275 63 A HN 0.290 nan 8.150 nan 0.000 0.408 64 D N 0.849 120.928 120.400 -0.535 0.000 2.408 64 D HA 0.649 5.289 4.640 0.000 0.000 0.243 64 D C -1.317 174.744 176.300 -0.399 0.000 1.075 64 D CA 0.458 54.224 54.000 -0.391 0.000 0.832 64 D CB 0.944 41.630 40.800 -0.190 0.000 1.162 64 D HN 0.346 nan 8.370 nan 0.000 0.515 65 Y N 1.021 121.325 120.300 0.006 0.000 2.446 65 Y HA 0.626 5.176 4.550 0.000 0.000 0.338 65 Y C -0.396 175.526 175.900 0.036 0.000 1.055 65 Y CA -1.310 56.814 58.100 0.040 0.000 1.101 65 Y CB 1.387 39.958 38.460 0.185 0.000 1.221 65 Y HN 0.209 nan 8.280 nan 0.000 0.460 66 L N 2.377 123.666 121.223 0.111 0.000 2.406 66 L HA 0.948 5.288 4.340 0.000 0.000 0.272 66 L C -1.130 175.610 176.870 -0.216 0.000 0.980 66 L CA -0.750 54.056 54.840 -0.057 0.000 0.831 66 L CB 1.126 43.153 42.059 -0.054 0.000 1.253 66 L HN 0.685 nan 8.230 nan 0.000 0.406 67 A N 2.869 125.431 122.820 -0.429 0.000 2.380 67 A HA 0.986 5.306 4.320 0.000 0.000 0.315 67 A C -0.858 176.551 177.584 -0.291 0.000 1.101 67 A CA -0.380 51.373 52.037 -0.474 0.000 0.771 67 A CB 1.629 20.097 19.000 -0.887 0.000 1.287 67 A HN 0.714 nan 8.150 nan 0.000 0.436 68 T N 0.360 114.823 114.554 -0.152 0.000 2.956 68 T HA 0.545 4.895 4.350 0.000 0.000 0.312 68 T C -0.686 174.005 174.700 -0.015 0.000 1.151 68 T CA -0.623 61.425 62.100 -0.086 0.000 1.024 68 T CB 1.569 70.400 68.868 -0.062 0.000 1.140 68 T HN 0.702 nan 8.240 nan 0.000 0.473 69 R N 2.579 123.063 120.500 -0.026 0.000 2.423 69 R HA 0.573 4.913 4.340 0.000 0.000 0.293 69 R C 0.584 176.872 176.300 -0.020 0.000 1.196 69 R CA -0.484 55.609 56.100 -0.012 0.000 1.262 69 R CB -0.937 29.338 30.300 -0.042 0.000 1.116 69 R HN 0.492 nan 8.270 nan 0.000 0.566 70 V N 1.491 121.403 119.914 -0.004 0.000 2.220 70 V HA -0.236 3.885 4.120 0.000 0.000 0.250 70 V C 1.367 177.454 176.094 -0.012 0.000 1.056 70 V CA 2.422 64.718 62.300 -0.007 0.000 1.016 70 V CB -0.765 31.060 31.823 0.005 0.000 0.639 70 V HN 0.898 nan 8.190 nan 0.000 0.446 71 T N -4.324 110.224 114.554 -0.009 0.000 2.598 71 T HA 0.250 4.600 4.350 0.000 0.000 0.254 71 T C 0.616 175.304 174.700 -0.020 0.000 0.889 71 T CA -0.130 61.963 62.100 -0.013 0.000 1.091 71 T CB 1.137 70.002 68.868 -0.005 0.000 1.437 71 T HN 0.117 nan 8.240 nan 0.000 0.542 72 D N 0.771 121.161 120.400 -0.017 0.000 2.347 72 D HA 0.062 4.702 4.640 0.000 0.000 0.215 72 D C 1.531 177.821 176.300 -0.016 0.000 0.976 72 D CA 1.640 55.628 54.000 -0.019 0.000 0.884 72 D CB 0.189 40.983 40.800 -0.010 0.000 0.915 72 D HN 0.796 nan 8.370 nan 0.000 0.526 73 T N -3.384 111.163 114.554 -0.011 0.000 3.041 73 T HA 0.153 4.503 4.350 0.000 0.000 0.276 73 T C 0.409 175.106 174.700 -0.005 0.000 0.948 73 T CA -0.447 61.647 62.100 -0.010 0.000 0.885 73 T CB 0.788 69.654 68.868 -0.005 0.000 1.175 73 T HN -0.265 nan 8.240 nan 0.000 0.529 74 E N 1.492 121.692 120.200 0.001 0.000 2.200 74 E HA 0.696 5.046 4.350 0.000 0.000 0.283 74 E C -1.126 175.492 176.600 0.030 0.000 1.015 74 E CA -0.492 55.920 56.400 0.019 0.000 0.819 74 E CB 1.792 31.503 29.700 0.017 0.000 1.081 74 E HN 0.407 nan 8.360 nan 0.000 0.397 75 L N 3.472 124.738 121.223 0.073 0.000 2.596 75 L HA 0.410 4.750 4.340 0.000 0.000 0.265 75 L C -1.217 175.840 176.870 0.311 0.000 0.962 75 L CA -0.237 54.691 54.840 0.146 0.000 0.891 75 L CB 0.809 42.914 42.059 0.076 0.000 1.248 75 L HN 0.472 nan 8.230 nan 0.000 0.410 76 R N 3.677 124.327 120.500 0.248 0.000 2.893 76 R HA 0.916 5.256 4.340 0.000 0.000 0.245 76 R C -1.542 174.769 176.300 0.018 0.000 1.192 76 R CA -1.214 55.002 56.100 0.193 0.000 1.077 76 R CB 1.828 32.163 30.300 0.059 0.000 1.253 76 R HN 0.520 nan 8.270 nan 0.000 0.505 77 L N 0.580 121.662 121.223 -0.236 0.000 2.565 77 L HA 0.192 4.532 4.340 0.000 0.000 0.261 77 L C -1.729 174.970 176.870 -0.284 0.000 0.932 77 L CA -0.309 54.240 54.840 -0.485 0.000 0.878 77 L CB 2.265 43.581 42.059 -1.240 0.000 1.333 77 L HN 0.761 nan 8.230 nan 0.000 0.409 78 Q N 4.335 124.032 119.800 -0.172 0.000 2.368 78 Q HA 0.648 4.988 4.340 0.000 0.000 0.263 78 Q C -1.018 174.966 176.000 -0.027 0.000 1.009 78 Q CA -0.798 54.951 55.803 -0.089 0.000 0.818 78 Q CB 2.003 30.701 28.738 -0.067 0.000 1.239 78 Q HN 0.659 nan 8.270 nan 0.000 0.464 79 V N 1.503 121.410 119.914 -0.011 0.000 2.686 79 V HA 0.962 5.082 4.120 0.000 0.000 0.295 79 V C -0.629 175.429 176.094 -0.059 0.000 1.057 79 V CA 0.221 62.533 62.300 0.019 0.000 1.012 79 V CB 0.912 32.782 31.823 0.078 0.000 1.006 79 V HN 1.026 nan 8.190 nan 0.000 0.477 80 A N 3.441 126.191 122.820 -0.117 0.000 2.594 80 A HA 0.678 4.998 4.320 0.000 0.000 0.296 80 A C 0.091 177.598 177.584 -0.128 0.000 1.061 80 A CA 0.087 52.066 52.037 -0.097 0.000 0.689 80 A CB 1.005 19.960 19.000 -0.075 0.000 1.280 80 A HN 1.511 nan 8.150 nan 0.000 0.406 81 N N -1.006 117.637 118.700 -0.096 0.000 2.999 81 N HA -0.143 4.597 4.740 0.000 0.000 0.242 81 N C 0.038 175.487 175.510 -0.102 0.000 1.016 81 N CA 0.995 53.988 53.050 -0.096 0.000 0.894 81 N CB -0.955 37.461 38.487 -0.119 0.000 1.113 81 N HN 1.025 nan 8.380 nan 0.000 0.555 82 M N 0.888 120.431 119.600 -0.095 0.000 2.220 82 M HA 0.221 4.701 4.480 0.000 0.000 0.343 82 M C 0.170 176.438 176.300 -0.054 0.000 1.470 82 M CA 0.751 56.001 55.300 -0.084 0.000 1.161 82 M CB 0.860 33.414 32.600 -0.077 0.000 1.737 82 M HN -0.015 nan 8.290 nan 0.000 0.464 83 S N 3.613 119.282 115.700 -0.051 0.000 2.754 83 S HA 0.293 4.763 4.470 0.000 0.000 0.247 83 S C -0.666 173.917 174.600 -0.029 0.000 1.031 83 S CA -0.308 57.872 58.200 -0.034 0.000 1.014 83 S CB 0.152 63.333 63.200 -0.031 0.000 0.918 83 S HN 0.855 nan 8.310 nan 0.000 0.519 84 Q N 0.969 120.748 119.800 -0.034 0.000 2.878 84 Q HA 0.380 4.720 4.340 0.000 0.000 0.232 84 Q C 0.001 175.984 176.000 -0.029 0.000 0.893 84 Q CA -0.260 55.527 55.803 -0.027 0.000 0.742 84 Q CB 1.486 30.208 28.738 -0.027 0.000 1.354 84 Q HN 0.358 nan 8.270 nan 0.000 0.466 85 G N 2.393 111.175 108.800 -0.031 0.000 2.391 85 G HA2 0.280 4.240 3.960 0.000 0.000 0.234 85 G HA3 0.280 4.240 3.960 0.000 0.000 0.234 85 G C -0.339 174.530 174.900 -0.053 0.000 1.284 85 G CA -0.032 45.040 45.100 -0.047 0.000 0.873 85 G HN 0.584 nan 8.290 nan 0.000 0.549 86 R N -0.056 120.406 120.500 -0.064 0.000 2.663 86 R HA 0.648 4.988 4.340 0.000 0.000 0.267 86 R C -0.560 175.683 176.300 -0.096 0.000 1.038 86 R CA -0.934 55.133 56.100 -0.055 0.000 0.886 86 R CB 1.037 31.344 30.300 0.011 0.000 1.249 86 R HN 0.510 nan 8.270 nan 0.000 0.463 91 Y N 2.029 122.534 120.300 0.341 0.000 2.328 91 Y HA 0.486 5.036 4.550 0.000 0.000 0.337 91 Y C 0.492 176.478 175.900 0.143 0.000 1.008 91 Y CA -0.297 57.981 58.100 0.296 0.000 1.129 91 Y CB 1.582 40.247 38.460 0.341 0.000 1.185 91 Y HN 0.624 nan 8.280 nan 0.000 0.476 92 c N 3.999 122.632 118.600 0.054 0.000 2.539 92 c HA 0.780 5.350 4.570 0.000 0.000 0.392 92 c C 0.419 174.294 174.090 -0.358 0.000 1.269 92 c CA 0.207 56.200 56.329 -0.559 0.000 2.250 92 c CB -0.638 41.461 42.510 -0.686 0.000 2.584 92 c HN 0.987 nan 8.230 nan 0.000 0.589 93 T N 2.195 116.476 114.554 -0.454 0.000 2.864 93 T HA 0.731 5.081 4.350 0.000 0.000 0.299 93 T C -0.719 173.830 174.700 -0.252 0.000 1.166 93 T CA -0.354 61.465 62.100 -0.468 0.000 1.007 93 T CB 0.932 69.306 68.868 -0.825 0.000 1.219 93 T HN 1.759 nan 8.240 nan 0.000 0.506 94 C N 0.971 120.190 119.300 -0.136 0.000 3.006 94 C HA 0.943 5.403 4.460 0.000 0.000 0.359 94 C C -0.521 174.531 174.990 0.102 0.000 1.103 94 C CA 0.096 59.114 59.018 -0.000 0.000 1.286 94 C CB 0.731 28.466 27.740 -0.008 0.000 1.694 94 C HN 1.618 nan 8.230 nan 0.000 0.511 95 S N 3.139 118.923 115.700 0.141 0.000 2.651 95 S HA 0.896 5.366 4.470 0.000 0.000 0.279 95 S C -0.109 174.567 174.600 0.128 0.000 1.148 95 S CA 0.168 58.440 58.200 0.119 0.000 0.837 95 S CB 1.412 64.619 63.200 0.012 0.000 1.138 95 S HN 2.537 nan 8.310 nan 0.000 0.478 96 A N 1.280 124.118 122.820 0.030 0.000 2.310 96 A HA 0.763 5.083 4.320 0.000 0.000 0.260 96 A C 0.848 178.258 177.584 -0.290 0.000 1.112 96 A CA -0.093 51.927 52.037 -0.029 0.000 0.804 96 A CB -0.697 18.278 19.000 -0.042 0.000 1.081 96 A HN 1.881 nan 8.150 nan 0.000 0.499 97 A N 0.986 123.527 122.820 -0.466 0.000 2.511 97 A HA 0.515 4.835 4.320 0.000 0.000 0.242 97 A C -2.195 174.842 177.584 -0.912 0.000 1.069 97 A CA -1.011 50.257 52.037 -1.281 0.000 0.763 97 A CB -0.848 17.648 19.000 -0.841 0.000 1.001 97 A HN 0.585 nan 8.150 nan 0.000 0.498 98 P HA -0.004 nan 4.420 nan 0.000 0.262 98 P C 0.232 177.146 177.300 -0.644 0.000 1.182 98 P CA 0.051 62.662 63.100 -0.815 0.000 0.761 98 P CB 0.580 31.692 31.700 -0.980 0.000 0.795 99 D N 1.589 121.728 120.400 -0.435 0.000 2.117 99 D HA -0.153 4.487 4.640 0.000 0.000 0.197 99 D C 0.559 176.870 176.300 0.017 0.000 0.987 99 D CA 1.089 54.981 54.000 -0.178 0.000 0.829 99 D CB -0.165 40.551 40.800 -0.139 0.000 0.961 99 D HN 0.534 nan 8.370 nan 0.000 0.460 100 W N -1.317 119.929 121.300 -0.091 0.000 1.828 100 W HA -0.229 4.431 4.660 0.000 0.000 0.253 100 W C 0.887 177.378 176.519 -0.047 0.000 1.019 100 W CA 0.030 57.340 57.345 -0.059 0.000 0.447 100 W CB -1.452 27.980 29.460 -0.047 0.000 2.033 100 W HN 0.240 nan 8.180 nan 0.000 1.268 101 G N -2.841 106.028 108.800 0.114 0.000 2.976 101 G HA2 0.597 4.558 3.960 0.000 0.000 0.276 101 G HA3 0.597 4.558 3.960 0.000 0.000 0.276 101 G C 0.806 175.702 174.900 -0.007 0.000 1.207 101 G CA 0.243 45.376 45.100 0.056 0.000 0.803 101 G HN 0.751 nan 8.290 nan 0.000 0.572 102 A N -0.547 122.263 122.820 -0.016 0.000 1.875 102 A HA -0.250 4.070 4.320 0.000 0.000 0.271 102 A C 1.738 179.282 177.584 -0.065 0.000 2.691 102 A CA 3.140 55.154 52.037 -0.037 0.000 0.798 102 A CB -1.594 17.385 19.000 -0.035 0.000 0.820 102 A HN 2.143 nan 8.150 nan 0.000 0.572 103 S N -2.090 113.554 115.700 -0.094 0.000 3.436 103 S HA 0.036 4.506 4.470 0.000 0.000 0.393 103 S C -0.081 174.440 174.600 -0.132 0.000 0.914 103 S CA 0.868 58.981 58.200 -0.145 0.000 1.317 103 S CB -1.638 61.461 63.200 -0.168 0.000 0.920 103 S HN 2.198 nan 8.310 nan 0.000 0.564 104 A N 1.909 124.657 122.820 -0.120 0.000 2.357 104 A HA 0.709 5.029 4.320 0.000 0.000 0.295 104 A C 0.001 177.515 177.584 -0.117 0.000 1.121 104 A CA -0.421 51.551 52.037 -0.109 0.000 0.742 104 A CB 1.522 20.473 19.000 -0.081 0.000 1.181 104 A HN 0.321 nan 8.150 nan 0.000 0.454 105 T N 2.356 116.779 114.554 -0.218 0.000 2.861 105 T HA 0.507 4.857 4.350 0.000 0.000 0.287 105 T C -0.956 173.453 174.700 -0.486 0.000 1.003 105 T CA -0.331 61.516 62.100 -0.421 0.000 0.977 105 T CB 1.312 69.765 68.868 -0.691 0.000 0.996 105 T HN 0.658 nan 8.240 nan 0.000 0.448 106 L N 4.316 125.300 121.223 -0.397 0.000 2.255 106 L HA 0.539 4.879 4.340 0.000 0.000 0.289 106 L C -1.603 175.116 176.870 -0.251 0.000 1.046 106 L CA -0.419 54.266 54.840 -0.258 0.000 0.816 106 L CB -0.142 41.838 42.059 -0.133 0.000 1.197 106 L HN 0.560 nan 8.230 nan 0.000 0.427 107 Y N 5.038 125.306 120.300 -0.054 0.000 2.328 107 Y HA 0.481 5.031 4.550 0.000 0.000 0.337 107 Y C -0.413 175.433 175.900 -0.091 0.000 1.008 107 Y CA -0.250 57.849 58.100 -0.001 0.000 1.129 107 Y CB 0.978 39.425 38.460 -0.021 0.000 1.185 107 Y HN 0.411 nan 8.280 nan 0.000 0.476 108 F N 1.629 121.558 119.950 -0.035 0.000 2.408 108 F HA 0.544 5.071 4.527 0.000 0.000 0.344 108 F C 1.070 176.858 175.800 -0.020 0.000 1.112 108 F CA -0.759 57.170 58.000 -0.118 0.000 1.096 108 F CB 0.999 39.811 39.000 -0.313 0.000 1.129 108 F HN 0.626 nan 8.300 nan 0.000 0.486 109 G N 0.540 109.412 108.800 0.121 0.000 2.529 109 G HA2 0.200 4.160 3.960 0.000 0.000 0.277 109 G HA3 0.200 4.160 3.960 0.000 0.000 0.277 109 G C 0.799 175.859 174.900 0.267 0.000 1.383 109 G CA 0.133 45.315 45.100 0.138 0.000 1.050 109 G HN 0.691 nan 8.290 nan 0.000 0.526 110 S N -1.325 114.512 115.700 0.228 0.000 2.593 110 S HA 0.387 4.857 4.470 0.000 0.000 0.217 110 S C 1.226 176.021 174.600 0.325 0.000 0.966 110 S CA 0.760 59.119 58.200 0.266 0.000 0.914 110 S CB -0.787 62.510 63.200 0.163 0.000 0.776 110 S HN 2.373 nan 8.310 nan 0.000 0.523 111 G N 0.156 109.120 108.800 0.275 0.000 2.757 111 G HA2 -0.124 3.836 3.960 0.000 0.000 0.686 111 G HA3 -0.124 3.836 3.960 0.000 0.000 0.686 111 G C -0.525 174.328 174.900 -0.079 0.000 1.452 111 G CA -0.348 44.672 45.100 -0.132 0.000 0.922 111 G HN 0.569 nan 8.290 nan 0.000 0.588 112 T N 2.578 117.060 114.554 -0.121 0.000 2.842 112 T HA 0.447 4.797 4.350 0.000 0.000 0.308 112 T C 0.662 175.288 174.700 -0.123 0.000 1.041 112 T CA -0.597 61.476 62.100 -0.046 0.000 0.964 112 T CB 1.013 69.897 68.868 0.027 0.000 0.972 112 T HN 0.695 nan 8.240 nan 0.000 0.460 113 R N 3.919 124.332 120.500 -0.146 0.000 2.370 113 R HA 0.262 4.602 4.340 0.000 0.000 0.309 113 R C -0.856 175.301 176.300 -0.239 0.000 1.059 113 R CA -0.107 55.822 56.100 -0.285 0.000 0.981 113 R CB 0.199 30.192 30.300 -0.512 0.000 0.972 113 R HN 0.593 nan 8.270 nan 0.000 0.437 114 L N 5.809 126.911 121.223 -0.202 0.000 2.384 114 L HA 0.230 4.570 4.340 0.000 0.000 0.261 114 L C 0.403 177.201 176.870 -0.119 0.000 1.024 114 L CA -0.480 54.296 54.840 -0.106 0.000 0.899 114 L CB 1.559 43.588 42.059 -0.050 0.000 1.243 114 L HN 0.794 nan 8.230 nan 0.000 0.449 115 T N -0.545 113.935 114.554 -0.123 0.000 2.994 115 T HA 0.540 4.890 4.350 0.000 0.000 0.322 115 T C 0.585 175.301 174.700 0.027 0.000 1.199 115 T CA -0.695 61.366 62.100 -0.064 0.000 0.945 115 T CB 1.105 69.945 68.868 -0.047 0.000 1.754 115 T HN 0.378 nan 8.240 nan 0.000 0.571 116 L N 0.000 121.279 121.223 0.094 0.000 2.949 116 L HA 0.000 4.340 4.340 0.000 0.000 0.249 116 L CA 0.000 54.919 54.840 0.132 0.000 0.813 116 L CB 0.000 42.151 42.059 0.154 0.000 0.961 116 L HN 0.000 nan 8.230 nan 0.000 0.502