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 1dch_1_E DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSMT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.303 175.328 -0.042 0.000 0.993 6 H CA 0.000 56.024 56.048 -0.040 0.000 1.023 6 H CB 0.000 29.741 29.762 -0.035 0.000 1.292 7 R N 1.555 122.036 120.500 -0.031 0.000 2.483 7 R HA 0.495 4.835 4.340 0.000 0.000 0.303 7 R C -1.209 175.077 176.300 -0.022 0.000 0.987 7 R CA -0.865 55.220 56.100 -0.026 0.000 0.881 7 R CB 0.845 31.137 30.300 -0.014 0.000 1.177 7 R HN 0.772 nan 8.270 nan 0.000 0.451 8 L N 3.431 124.638 121.223 -0.027 0.000 4.305 8 L HA -0.211 4.129 4.340 0.000 0.000 0.522 8 L C 0.253 177.112 176.870 -0.018 0.000 0.928 8 L CA 1.348 56.173 54.840 -0.025 0.000 0.590 8 L CB -0.622 41.423 42.059 -0.024 0.000 0.860 8 L HN 0.776 nan 8.230 nan 0.000 1.016 9 S N 3.491 119.180 115.700 -0.019 0.000 2.558 9 S HA 0.317 4.787 4.470 0.000 0.000 0.291 9 S C 1.728 176.322 174.600 -0.010 0.000 1.306 9 S CA 0.014 58.206 58.200 -0.013 0.000 1.056 9 S CB 0.814 64.006 63.200 -0.013 0.000 0.836 9 S HN 1.000 nan 8.310 nan 0.000 0.504 10 A N 4.618 127.434 122.820 -0.006 0.000 1.970 10 A HA -0.225 4.095 4.320 0.000 0.000 0.227 10 A C 2.309 179.891 177.584 -0.004 0.000 1.568 10 A CA 3.388 55.423 52.037 -0.003 0.000 0.813 10 A CB -2.284 16.715 19.000 -0.002 0.000 0.833 10 A HN 1.495 nan 8.150 nan 0.000 0.492 11 E N -1.800 118.398 120.200 -0.004 0.000 2.019 11 E HA -0.196 4.154 4.350 0.000 0.000 0.208 11 E C 2.327 178.923 176.600 -0.007 0.000 1.030 11 E CA 3.507 59.904 56.400 -0.004 0.000 0.856 11 E CB -1.842 27.856 29.700 -0.005 0.000 0.781 11 E HN 1.572 nan 8.360 nan 0.000 0.471 12 E N 0.605 120.800 120.200 -0.009 0.000 2.627 12 E HA -0.467 3.883 4.350 0.000 0.000 0.249 12 E C 2.068 178.658 176.600 -0.016 0.000 1.012 12 E CA 3.341 59.733 56.400 -0.013 0.000 1.272 12 E CB -1.259 28.432 29.700 -0.016 0.000 1.200 12 E HN 0.705 nan 8.360 nan 0.000 0.495 13 R N 0.495 120.985 120.500 -0.016 0.000 2.264 13 R HA -0.231 4.109 4.340 0.000 0.000 0.223 13 R C 2.402 178.693 176.300 -0.016 0.000 1.090 13 R CA 2.691 58.780 56.100 -0.018 0.000 0.857 13 R CB -1.039 29.253 30.300 -0.012 0.000 0.835 13 R HN 0.633 nan 8.270 nan 0.000 0.428 14 D N -0.865 119.530 120.400 -0.009 0.000 2.434 14 D HA -0.252 4.388 4.640 0.000 0.000 0.217 14 D C 1.435 177.731 176.300 -0.006 0.000 0.979 14 D CA 1.808 55.805 54.000 -0.005 0.000 1.015 14 D CB 0.001 40.800 40.800 -0.002 0.000 0.845 14 D HN 0.551 nan 8.370 nan 0.000 0.496 15 Q N -1.443 118.351 119.800 -0.010 0.000 2.532 15 Q HA 0.131 4.472 4.340 0.000 0.000 0.247 15 Q C 1.844 177.836 176.000 -0.013 0.000 0.872 15 Q CA -0.241 55.556 55.803 -0.009 0.000 0.963 15 Q CB -0.304 28.428 28.738 -0.010 0.000 1.159 15 Q HN 0.310 nan 8.270 nan 0.000 0.598 16 L N 0.501 121.712 121.223 -0.020 0.000 1.988 16 L HA -0.091 4.249 4.340 0.000 0.000 0.207 16 L C 2.127 178.977 176.870 -0.034 0.000 1.071 16 L CA 0.828 55.651 54.840 -0.029 0.000 0.744 16 L CB -0.579 41.456 42.059 -0.039 0.000 0.893 16 L HN 0.277 nan 8.230 nan 0.000 0.433 17 L N 0.030 121.230 121.223 -0.038 0.000 2.171 17 L HA -0.214 4.126 4.340 0.000 0.000 0.216 17 L C -0.452 176.408 176.870 -0.015 0.000 1.084 17 L CA 2.255 57.072 54.840 -0.039 0.000 0.771 17 L CB -2.023 40.018 42.059 -0.031 0.000 0.890 17 L HN 0.213 nan 8.230 nan 0.000 0.437 18 P HA -0.171 nan 4.420 nan 0.000 0.213 18 P C 1.025 178.336 177.300 0.018 0.000 1.170 18 P CA 1.921 65.025 63.100 0.007 0.000 0.893 18 P CB -0.406 31.297 31.700 0.004 0.000 0.784 19 N N -0.179 118.529 118.700 0.013 0.000 2.258 19 N HA -0.142 4.598 4.740 0.000 0.000 0.187 19 N C 1.807 177.347 175.510 0.049 0.000 1.012 19 N CA 0.828 53.893 53.050 0.025 0.000 0.870 19 N CB -0.990 37.506 38.487 0.016 0.000 0.977 19 N HN 0.144 nan 8.380 nan 0.000 0.434 20 L N -0.191 121.053 121.223 0.035 0.000 2.127 20 L HA 0.098 4.438 4.340 0.000 0.000 0.203 20 L C 2.621 179.596 176.870 0.175 0.000 1.080 20 L CA 0.472 55.365 54.840 0.089 0.000 0.768 20 L CB -0.223 41.765 42.059 -0.119 0.000 0.924 20 L HN 0.143 nan 8.230 nan 0.000 0.444 21 R N 0.572 121.126 120.500 0.090 0.000 2.091 21 R HA -0.134 4.206 4.340 0.000 0.000 0.238 21 R C 2.200 178.532 176.300 0.052 0.000 1.136 21 R CA 1.543 57.687 56.100 0.073 0.000 0.959 21 R CB -0.886 29.433 30.300 0.031 0.000 0.856 21 R HN 0.319 nan 8.270 nan 0.000 0.437 22 A N -0.042 122.804 122.820 0.043 0.000 2.076 22 A HA -0.084 4.236 4.320 0.000 0.000 0.220 22 A C 2.110 179.703 177.584 0.016 0.000 1.160 22 A CA 1.236 53.286 52.037 0.023 0.000 0.653 22 A CB -0.163 18.850 19.000 0.022 0.000 0.801 22 A HN 0.150 nan 8.150 nan 0.000 0.455 23 V N -1.624 118.318 119.914 0.048 0.000 3.621 23 V HA 0.398 4.518 4.120 0.000 0.000 0.285 23 V C 1.490 177.540 176.094 -0.074 0.000 1.346 23 V CA 1.187 63.503 62.300 0.027 0.000 1.104 23 V CB 0.034 31.921 31.823 0.107 0.000 0.913 23 V HN 0.988 nan 8.190 nan 0.000 0.432 24 G N -1.302 107.437 108.800 -0.102 0.000 2.284 24 G HA2 -0.224 3.736 3.960 0.000 0.000 0.201 24 G HA3 -0.224 3.736 3.960 0.000 0.000 0.201 24 G C -0.005 174.692 174.900 -0.338 0.000 0.998 24 G CA -0.279 44.658 45.100 -0.270 0.000 0.651 24 G HN 0.397 nan 8.290 nan 0.000 0.489 25 W N 0.907 122.096 121.300 -0.185 0.000 2.079 25 W HA 0.593 5.254 4.660 0.000 0.000 0.354 25 W C 0.887 177.224 176.519 -0.303 0.000 1.302 25 W CA 0.695 57.909 57.345 -0.219 0.000 1.281 25 W CB 0.375 29.761 29.460 -0.123 0.000 1.165 25 W HN 0.206 nan 8.180 nan 0.000 0.603 26 N N 0.526 119.122 118.700 -0.172 0.000 2.999 26 N HA 0.013 4.753 4.740 0.000 0.000 0.244 26 N C -1.846 173.317 175.510 -0.577 0.000 1.106 26 N CA -0.767 52.021 53.050 -0.437 0.000 1.018 26 N CB 0.756 38.763 38.487 -0.799 0.000 1.600 26 N HN 0.321 nan 8.380 nan 0.000 0.621 27 E N 2.418 122.532 120.200 -0.144 0.000 2.417 27 E HA 0.102 4.452 4.350 0.000 0.000 0.261 27 E C -0.232 176.537 176.600 0.282 0.000 1.000 27 E CA 0.011 56.438 56.400 0.045 0.000 0.919 27 E CB 0.608 30.350 29.700 0.070 0.000 0.955 27 E HN 0.342 nan 8.360 nan 0.000 0.455 28 L N 2.918 124.441 121.223 0.500 0.000 2.483 28 L HA -0.041 4.299 4.340 0.000 0.000 0.275 28 L C 1.748 178.780 176.870 0.270 0.000 1.220 28 L CA 0.007 55.179 54.840 0.554 0.000 0.833 28 L CB 0.390 42.658 42.059 0.348 0.000 1.102 28 L HN 0.557 nan 8.230 nan 0.000 0.490 29 E N 2.050 122.368 120.200 0.198 0.000 2.047 29 E HA -0.081 4.269 4.350 0.000 0.000 0.191 29 E C 1.612 178.265 176.600 0.088 0.000 0.987 29 E CA 1.296 57.768 56.400 0.120 0.000 0.799 29 E CB -0.111 29.643 29.700 0.090 0.000 0.752 29 E HN 0.799 nan 8.360 nan 0.000 0.449 30 G N 1.143 109.988 108.800 0.074 0.000 3.496 30 G HA2 0.166 4.126 3.960 0.000 0.000 0.273 30 G HA3 0.166 4.126 3.960 0.000 0.000 0.273 30 G C 0.411 175.349 174.900 0.063 0.000 1.279 30 G CA 0.049 45.183 45.100 0.056 0.000 1.041 30 G HN 0.127 nan 8.290 nan 0.000 0.539 31 R N -1.481 119.069 120.500 0.084 0.000 3.084 31 R HA 0.052 4.392 4.340 0.000 0.000 0.280 31 R C -2.204 174.157 176.300 0.102 0.000 0.935 31 R CA -0.684 55.466 56.100 0.084 0.000 0.815 31 R CB -0.237 30.113 30.300 0.084 0.000 1.457 31 R HN -0.084 nan 8.270 nan 0.000 0.499 32 D N 0.438 120.896 120.400 0.097 0.000 3.139 32 D HA 0.574 5.214 4.640 0.000 0.000 0.268 32 D C -0.907 175.460 176.300 0.113 0.000 1.322 32 D CA 0.210 54.266 54.000 0.093 0.000 0.940 32 D CB 0.490 41.331 40.800 0.068 0.000 1.050 32 D HN 0.720 nan 8.370 nan 0.000 0.503 33 A N 0.442 123.354 122.820 0.154 0.000 2.524 33 A HA 0.841 5.161 4.320 0.000 0.000 0.286 33 A C -0.956 176.752 177.584 0.207 0.000 1.203 33 A CA -0.784 51.362 52.037 0.182 0.000 0.736 33 A CB 1.001 20.143 19.000 0.235 0.000 1.322 33 A HN 0.275 nan 8.150 nan 0.000 0.424 34 I N -1.735 118.972 120.570 0.227 0.000 2.647 34 I HA 0.814 4.984 4.170 0.000 0.000 0.295 34 I C -0.778 175.616 176.117 0.461 0.000 1.078 34 I CA -0.678 60.750 61.300 0.213 0.000 1.048 34 I CB 1.803 39.888 38.000 0.142 0.000 1.239 34 I HN 0.564 nan 8.210 nan 0.000 0.421 35 F N 1.677 121.909 119.950 0.469 0.000 2.541 35 F HA 0.888 5.415 4.527 0.000 0.000 0.331 35 F C -0.392 175.392 175.800 -0.026 0.000 1.057 35 F CA -1.101 57.133 58.000 0.390 0.000 0.975 35 F CB 1.128 40.390 39.000 0.436 0.000 1.246 35 F HN 0.478 nan 8.300 nan 0.000 0.484 36 K N 0.864 121.120 120.400 -0.241 0.000 2.542 36 K HA 0.169 4.489 4.320 0.000 0.000 0.259 36 K C -1.606 174.672 176.600 -0.537 0.000 0.932 36 K CA -0.443 55.323 56.287 -0.869 0.000 0.820 36 K CB 2.354 33.589 32.500 -2.108 0.000 1.345 36 K HN 0.820 nan 8.250 nan 0.000 0.432 37 Q N 3.955 123.321 119.800 -0.723 0.000 2.647 37 Q HA 0.199 4.539 4.340 0.000 0.000 0.400 37 Q C -0.857 174.760 176.000 -0.638 0.000 0.959 37 Q CA -0.606 54.874 55.803 -0.540 0.000 1.079 37 Q CB -0.266 28.154 28.738 -0.530 0.000 1.351 37 Q HN 0.403 nan 8.270 nan 0.000 0.411 38 F N 1.045 120.689 119.950 -0.510 0.000 2.623 38 F HA -0.091 4.436 4.527 0.000 0.000 0.381 38 F C 0.679 176.023 175.800 -0.760 0.000 1.081 38 F CA 0.787 58.373 58.000 -0.690 0.000 1.293 38 F CB 0.149 38.701 39.000 -0.746 0.000 1.006 38 F HN 0.216 nan 8.300 nan 0.000 0.578 39 H N 2.570 121.374 119.070 -0.442 0.000 2.539 39 H HA 0.564 5.120 4.556 0.000 0.000 0.332 39 H C -0.882 174.177 175.328 -0.449 0.000 1.031 39 H CA -0.691 55.176 56.048 -0.301 0.000 1.206 39 H CB 0.936 30.590 29.762 -0.181 0.000 1.446 39 H HN 0.345 nan 8.280 nan 0.000 0.496 40 F N 0.242 120.215 119.950 0.039 0.000 2.618 40 F HA 0.338 4.865 4.527 0.000 0.000 0.332 40 F C 1.595 177.381 175.800 -0.023 0.000 1.061 40 F CA -1.200 56.784 58.000 -0.026 0.000 0.974 40 F CB 1.312 40.255 39.000 -0.094 0.000 1.310 40 F HN 0.355 nan 8.300 nan 0.000 0.491 41 K N -0.501 120.014 120.400 0.191 0.000 2.044 41 K HA -0.172 4.148 4.320 0.000 0.000 0.210 41 K C -0.488 176.151 176.600 0.064 0.000 1.049 41 K CA 2.192 58.543 56.287 0.106 0.000 0.927 41 K CB -0.167 32.384 32.500 0.085 0.000 0.713 41 K HN 0.853 nan 8.250 nan 0.000 0.443 42 D N -3.562 116.815 120.400 -0.038 0.000 2.664 42 D HA -0.001 4.639 4.640 0.000 0.000 0.292 42 D C 0.420 176.445 176.300 -0.458 0.000 1.214 42 D CA -0.735 53.114 54.000 -0.251 0.000 0.932 42 D CB -0.246 40.560 40.800 0.010 0.000 1.420 42 D HN -0.155 nan 8.370 nan 0.000 0.471 43 F N 1.066 120.471 119.950 -0.908 0.000 2.046 43 F HA -0.140 4.387 4.527 0.000 0.000 0.297 43 F C 1.885 177.563 175.800 -0.203 0.000 1.123 43 F CA 1.987 59.695 58.000 -0.486 0.000 1.199 43 F CB -0.664 38.267 39.000 -0.115 0.000 0.972 43 F HN 0.532 nan 8.300 nan 0.000 0.474 44 N N 0.545 119.165 118.700 -0.133 0.000 2.184 44 N HA -0.268 4.472 4.740 0.000 0.000 0.190 44 N C 2.154 177.534 175.510 -0.216 0.000 1.011 44 N CA 1.596 54.528 53.050 -0.196 0.000 0.867 44 N CB -0.315 38.141 38.487 -0.052 0.000 0.993 44 N HN 0.382 nan 8.380 nan 0.000 0.433 45 R N -0.254 120.123 120.500 -0.205 0.000 2.173 45 R HA 0.146 4.486 4.340 0.000 0.000 0.208 45 R C 2.140 178.136 176.300 -0.507 0.000 1.035 45 R CA 0.844 56.801 56.100 -0.238 0.000 1.004 45 R CB -0.026 30.204 30.300 -0.117 0.000 0.917 45 R HN 0.209 nan 8.270 nan 0.000 0.462 46 A N 0.016 122.524 122.820 -0.520 0.000 1.854 46 A HA -0.124 4.196 4.320 0.000 0.000 0.214 46 A C 1.809 179.110 177.584 -0.471 0.000 1.192 46 A CA 0.817 52.452 52.037 -0.670 0.000 0.611 46 A CB -0.608 18.249 19.000 -0.237 0.000 0.832 46 A HN 0.402 nan 8.150 nan 0.000 0.442 47 F N 1.178 120.752 119.950 -0.625 0.000 2.325 47 F HA 0.082 4.609 4.527 0.000 0.000 0.299 47 F C 2.259 177.810 175.800 -0.414 0.000 1.090 47 F CA 0.881 58.518 58.000 -0.606 0.000 1.392 47 F CB -0.351 38.082 39.000 -0.946 0.000 1.053 47 F HN 0.224 nan 8.300 nan 0.000 0.521 48 G N -0.177 108.433 108.800 -0.317 0.000 2.418 48 G HA2 -0.342 3.618 3.960 0.000 0.000 0.217 48 G HA3 -0.342 3.618 3.960 0.000 0.000 0.217 48 G C 1.650 176.387 174.900 -0.271 0.000 1.158 48 G CA 0.894 45.844 45.100 -0.251 0.000 0.771 48 G HN 0.461 nan 8.290 nan 0.000 0.545 49 F N 1.065 120.709 119.950 -0.509 0.000 2.102 49 F HA 0.014 4.541 4.527 0.000 0.000 0.298 49 F C 2.731 178.325 175.800 -0.344 0.000 1.105 49 F CA 1.765 59.492 58.000 -0.455 0.000 1.239 49 F CB -0.169 38.395 39.000 -0.726 0.000 0.991 49 F HN 0.087 nan 8.300 nan 0.000 0.474 50 M N 0.338 119.555 119.600 -0.638 0.000 2.082 50 M HA -0.254 4.226 4.480 0.000 0.000 0.258 50 M C 2.022 178.034 176.300 -0.481 0.000 1.069 50 M CA 2.658 57.528 55.300 -0.717 0.000 1.102 50 M CB -0.841 31.188 32.600 -0.953 0.000 1.336 50 M HN 0.182 nan 8.290 nan 0.000 0.404 51 T N -0.007 114.176 114.554 -0.618 0.000 2.720 51 T HA -0.132 4.218 4.350 0.000 0.000 0.268 51 T C 1.825 176.401 174.700 -0.206 0.000 1.037 51 T CA 1.094 62.952 62.100 -0.404 0.000 1.144 51 T CB -0.353 68.279 68.868 -0.393 0.000 0.864 51 T HN 0.353 nan 8.240 nan 0.000 0.444 52 R N 0.591 120.981 120.500 -0.183 0.000 2.092 52 R HA 0.016 4.356 4.340 0.000 0.000 0.231 52 R C 2.519 178.819 176.300 -0.001 0.000 1.119 52 R CA 0.824 56.898 56.100 -0.042 0.000 0.970 52 R CB -0.992 29.328 30.300 0.034 0.000 0.864 52 R HN 0.326 nan 8.270 nan 0.000 0.440 53 V N 1.236 121.085 119.914 -0.108 0.000 2.427 53 V HA -0.152 3.968 4.120 0.000 0.000 0.248 53 V C 2.451 178.472 176.094 -0.122 0.000 1.051 53 V CA 1.720 63.970 62.300 -0.082 0.000 1.048 53 V CB -0.630 31.087 31.823 -0.177 0.000 0.666 53 V HN 0.318 nan 8.190 nan 0.000 0.456 54 A N -0.458 122.323 122.820 -0.064 0.000 2.121 54 A HA -0.037 4.283 4.320 0.000 0.000 0.218 54 A C 2.123 179.657 177.584 -0.083 0.000 1.154 54 A CA 1.315 53.319 52.037 -0.054 0.000 0.679 54 A CB -0.331 18.667 19.000 -0.004 0.000 0.795 54 A HN 0.539 nan 8.150 nan 0.000 0.458 55 L N -1.709 119.454 121.223 -0.100 0.000 2.168 55 L HA -0.063 4.277 4.340 0.000 0.000 0.203 55 L C 2.751 179.528 176.870 -0.155 0.000 1.078 55 L CA 0.728 55.509 54.840 -0.098 0.000 0.780 55 L CB -0.505 41.510 42.059 -0.073 0.000 0.939 55 L HN 0.249 nan 8.230 nan 0.000 0.451 56 Q N 0.382 120.021 119.800 -0.268 0.000 2.050 56 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 56 Q C 2.440 178.261 176.000 -0.298 0.000 0.980 56 Q CA 1.785 57.328 55.803 -0.433 0.000 0.840 56 Q CB -0.286 27.898 28.738 -0.922 0.000 0.898 56 Q HN 0.506 nan 8.270 nan 0.000 0.424 57 A N 1.261 123.935 122.820 -0.242 0.000 1.958 57 A HA -0.235 4.085 4.320 0.000 0.000 0.221 57 A C 1.972 179.524 177.584 -0.053 0.000 1.178 57 A CA 1.596 53.537 52.037 -0.160 0.000 0.642 57 A CB -0.347 18.570 19.000 -0.139 0.000 0.816 57 A HN 0.296 nan 8.150 nan 0.000 0.453 58 E N -0.320 119.872 120.200 -0.013 0.000 2.006 58 E HA -0.179 4.171 4.350 0.000 0.000 0.192 58 E C 2.078 178.652 176.600 -0.043 0.000 0.993 58 E CA 1.200 57.619 56.400 0.032 0.000 0.808 58 E CB -0.451 29.254 29.700 0.009 0.000 0.764 58 E HN 0.668 nan 8.360 nan 0.000 0.449 59 K N 0.914 121.265 120.400 -0.082 0.000 2.077 59 K HA -0.195 4.125 4.320 0.000 0.000 0.213 59 K C 2.252 178.789 176.600 -0.105 0.000 1.051 59 K CA 1.388 57.619 56.287 -0.094 0.000 0.929 59 K CB -0.237 32.194 32.500 -0.116 0.000 0.715 59 K HN 0.091 nan 8.250 nan 0.000 0.451 60 L N -0.246 120.893 121.223 -0.139 0.000 2.156 60 L HA -0.112 4.228 4.340 0.000 0.000 0.208 60 L C 0.579 177.376 176.870 -0.121 0.000 1.095 60 L CA 1.166 55.930 54.840 -0.126 0.000 0.770 60 L CB -0.575 41.403 42.059 -0.135 0.000 0.914 60 L HN 0.411 nan 8.230 nan 0.000 0.439 61 D N -0.496 119.813 120.400 -0.153 0.000 2.775 61 D HA -0.248 4.392 4.640 0.000 0.000 0.235 61 D C -0.144 175.973 176.300 -0.304 0.000 1.120 61 D CA 0.579 54.450 54.000 -0.215 0.000 0.708 61 D CB -1.123 39.605 40.800 -0.120 0.000 1.084 61 D HN 0.504 nan 8.370 nan 0.000 0.434 62 H N -0.056 118.701 119.070 -0.521 0.000 3.162 62 H HA 0.382 4.938 4.556 0.000 0.000 0.309 62 H C -0.900 174.137 175.328 -0.485 0.000 1.156 62 H CA -0.557 55.200 56.048 -0.485 0.000 1.586 62 H CB 0.147 29.733 29.762 -0.293 0.000 1.740 62 H HN 0.249 nan 8.280 nan 0.000 0.525 63 H N 4.204 123.046 119.070 -0.380 0.000 2.562 63 H HA 0.340 4.896 4.556 0.000 0.000 0.352 63 H C -1.933 173.052 175.328 -0.572 0.000 1.125 63 H CA -1.836 53.943 56.048 -0.449 0.000 1.379 63 H CB 0.561 30.144 29.762 -0.297 0.000 1.464 63 H HN 0.491 nan 8.280 nan 0.000 0.563 64 P HA 0.050 nan 4.420 nan 0.000 0.275 64 P C -0.539 176.495 177.300 -0.444 0.000 1.228 64 P CA -0.323 62.416 63.100 -0.601 0.000 0.786 64 P CB 0.735 31.751 31.700 -1.140 0.000 0.927 65 E N 2.153 122.265 120.200 -0.146 0.000 2.044 65 E HA 0.301 4.651 4.350 0.000 0.000 0.282 65 E C -1.039 175.737 176.600 0.293 0.000 1.031 65 E CA -0.481 55.961 56.400 0.070 0.000 0.824 65 E CB 0.211 29.994 29.700 0.139 0.000 1.076 65 E HN 0.309 nan 8.360 nan 0.000 0.395 66 W N 4.062 125.462 121.300 0.166 0.000 3.075 66 W HA 0.555 5.215 4.660 -0.000 0.000 0.334 66 W C -2.153 174.526 176.519 0.266 0.000 1.243 66 W CA -2.016 55.464 57.345 0.224 0.000 1.170 66 W CB -0.033 29.558 29.460 0.218 0.000 1.452 66 W HN 0.274 nan 8.180 nan 0.000 0.572 67 F N 3.615 123.748 119.950 0.306 0.000 2.518 67 F HA 0.520 5.047 4.527 0.000 0.000 0.323 67 F C -0.791 175.080 175.800 0.118 0.000 1.129 67 F CA -0.889 57.206 58.000 0.158 0.000 0.920 67 F CB 1.319 40.384 39.000 0.107 0.000 1.160 67 F HN 0.490 nan 8.300 nan 0.000 0.440 68 N N 5.262 123.430 118.700 -0.888 0.000 2.258 68 N HA 0.536 5.277 4.740 0.000 0.000 0.299 68 N C -1.120 173.945 175.510 -0.742 0.000 1.047 68 N CA -0.417 52.258 53.050 -0.625 0.000 0.814 68 N CB 2.349 40.672 38.487 -0.273 0.000 1.413 68 N HN 0.508 nan 8.380 nan 0.000 0.478 69 V N 2.883 122.576 119.914 -0.368 0.000 3.949 69 V HA 0.136 4.256 4.120 0.000 0.000 0.195 69 V C 0.960 177.072 176.094 0.031 0.000 1.114 69 V CA 0.400 62.611 62.300 -0.148 0.000 1.384 69 V CB -0.997 30.827 31.823 0.003 0.000 1.685 69 V HN 0.798 nan 8.190 nan 0.000 0.492 70 Y N 2.056 122.344 120.300 -0.019 0.000 2.808 70 Y HA 0.261 4.811 4.550 0.000 0.000 0.244 70 Y C 1.627 177.619 175.900 0.153 0.000 1.033 70 Y CA 0.966 59.053 58.100 -0.021 0.000 1.415 70 Y CB -0.026 38.409 38.460 -0.042 0.000 1.420 70 Y HN 0.371 nan 8.280 nan 0.000 0.484 71 N N 0.534 119.233 118.700 -0.002 0.000 2.238 71 N HA 0.156 4.896 4.740 0.000 0.000 0.222 71 N C -0.951 174.686 175.510 0.211 0.000 1.133 71 N CA -0.029 52.994 53.050 -0.045 0.000 0.854 71 N CB 0.573 38.998 38.487 -0.104 0.000 1.041 71 N HN 0.163 nan 8.380 nan 0.000 0.510 72 K N 0.491 121.009 120.400 0.196 0.000 2.292 72 K HA 0.486 4.806 4.320 0.000 0.000 0.257 72 K C -0.988 175.714 176.600 0.170 0.000 0.940 72 K CA -0.583 55.808 56.287 0.174 0.000 0.811 72 K CB 2.735 35.318 32.500 0.137 0.000 1.120 72 K HN -0.134 nan 8.250 nan 0.000 0.428 73 V N 2.312 122.376 119.914 0.251 0.000 2.459 73 V HA 0.317 4.437 4.120 0.000 0.000 0.295 73 V C -0.658 175.673 176.094 0.395 0.000 1.029 73 V CA -0.893 61.568 62.300 0.268 0.000 0.874 73 V CB 1.289 33.323 31.823 0.352 0.000 0.985 73 V HN 0.780 nan 8.190 nan 0.000 0.438 74 H N 4.715 123.982 119.070 0.328 0.000 2.551 74 H HA 0.694 5.250 4.556 0.000 0.000 0.321 74 H C -0.959 174.660 175.328 0.483 0.000 1.028 74 H CA -0.757 55.515 56.048 0.375 0.000 1.215 74 H CB 1.029 31.021 29.762 0.383 0.000 1.414 74 H HN 0.633 nan 8.280 nan 0.000 0.480 75 I N 4.682 125.738 120.570 0.809 0.000 2.441 75 I HA 0.239 4.409 4.170 0.000 0.000 0.295 75 I C -0.208 176.367 176.117 0.763 0.000 0.994 75 I CA -0.574 61.197 61.300 0.784 0.000 1.144 75 I CB 2.118 40.593 38.000 0.792 0.000 1.314 75 I HN 0.568 nan 8.210 nan 0.000 0.445 76 T N 6.577 121.484 114.554 0.589 0.000 2.807 76 T HA 0.653 5.003 4.350 0.000 0.000 0.279 76 T C -0.168 174.735 174.700 0.338 0.000 0.993 76 T CA -0.443 61.964 62.100 0.512 0.000 0.970 76 T CB 1.296 70.387 68.868 0.371 0.000 0.950 76 T HN 0.277 nan 8.240 nan 0.000 0.441 77 L N 1.522 122.918 121.223 0.289 0.000 2.299 77 L HA 0.931 5.271 4.340 0.000 0.000 0.268 77 L C 0.081 177.019 176.870 0.114 0.000 1.012 77 L CA -1.019 53.881 54.840 0.100 0.000 0.816 77 L CB 1.787 43.845 42.059 -0.002 0.000 1.355 77 L HN 0.765 nan 8.230 nan 0.000 0.457 78 S N -0.682 115.074 115.700 0.093 0.000 3.071 78 S HA 0.010 4.480 4.470 0.000 0.000 0.239 78 S C -0.952 173.723 174.600 0.125 0.000 0.587 78 S CA -0.772 57.495 58.200 0.113 0.000 0.724 78 S CB 0.117 63.401 63.200 0.140 0.000 0.906 78 S HN 0.624 nan 8.310 nan 0.000 0.639 79 T N 5.011 119.613 114.554 0.079 0.000 2.897 79 T HA 0.366 4.716 4.350 0.000 0.000 0.294 79 T C 1.197 175.944 174.700 0.079 0.000 1.004 79 T CA -0.174 61.922 62.100 -0.006 0.000 1.106 79 T CB 0.629 69.403 68.868 -0.156 0.000 0.949 79 T HN 0.702 nan 8.240 nan 0.000 0.520 80 H N 0.826 119.917 119.070 0.035 0.000 2.399 80 H HA 0.025 4.582 4.556 0.000 0.000 0.300 80 H C 2.139 177.467 175.328 -0.001 0.000 1.048 80 H CA 0.498 56.561 56.048 0.025 0.000 1.370 80 H CB 0.413 30.196 29.762 0.036 0.000 1.428 80 H HN 0.656 nan 8.280 nan 0.000 0.534 81 E N 0.579 120.838 120.200 0.098 0.000 2.086 81 E HA -0.243 4.107 4.350 0.000 0.000 0.205 81 E C 1.965 178.578 176.600 0.020 0.000 1.027 81 E CA 2.427 58.846 56.400 0.032 0.000 0.830 81 E CB -0.015 29.672 29.700 -0.022 0.000 0.751 81 E HN 0.509 nan 8.360 nan 0.000 0.456 82 C N -1.236 118.071 119.300 0.010 0.000 2.507 82 C HA 0.603 5.063 4.460 0.000 0.000 0.280 82 C C 0.977 175.987 174.990 0.032 0.000 1.345 82 C CA -0.261 58.763 59.018 0.010 0.000 1.736 82 C CB -0.651 27.086 27.740 -0.006 0.000 2.060 82 C HN 0.561 nan 8.230 nan 0.000 0.498 83 A N -0.025 122.833 122.820 0.063 0.000 2.605 83 A HA 0.432 4.752 4.320 0.000 0.000 0.271 83 A C 0.445 178.068 177.584 0.064 0.000 1.365 83 A CA 0.777 52.861 52.037 0.079 0.000 0.719 83 A CB -1.500 17.531 19.000 0.051 0.000 1.130 83 A HN 2.586 nan 8.150 nan 0.000 0.361 84 G N -0.175 108.671 108.800 0.077 0.000 2.406 84 G HA2 0.433 4.393 3.960 0.000 0.000 0.680 84 G HA3 0.433 4.393 3.960 0.000 0.000 0.680 84 G C -0.341 174.579 174.900 0.034 0.000 1.338 84 G CA -0.679 44.458 45.100 0.061 0.000 0.941 84 G HN 1.789 nan 8.290 nan 0.000 0.633 85 L N 1.200 122.440 121.223 0.028 0.000 2.884 85 L HA 0.081 4.421 4.340 0.000 0.000 0.294 85 L C 1.442 178.296 176.870 -0.026 0.000 1.164 85 L CA 1.721 56.561 54.840 -0.000 0.000 0.918 85 L CB -0.565 41.490 42.059 -0.007 0.000 1.281 85 L HN 1.135 nan 8.230 nan 0.000 0.478 86 S N 2.664 118.333 115.700 -0.052 0.000 2.751 86 S HA 0.266 4.736 4.470 0.000 0.000 0.310 86 S C 0.589 175.137 174.600 -0.086 0.000 1.128 86 S CA -0.853 57.298 58.200 -0.081 0.000 0.931 86 S CB 1.941 65.062 63.200 -0.131 0.000 1.177 86 S HN 0.626 nan 8.310 nan 0.000 0.530 87 E N 0.139 120.285 120.200 -0.090 0.000 2.516 87 E HA -0.030 4.320 4.350 0.000 0.000 0.199 87 E C 1.404 177.953 176.600 -0.085 0.000 1.069 87 E CA 0.148 56.501 56.400 -0.078 0.000 0.876 87 E CB 0.050 29.710 29.700 -0.067 0.000 0.843 87 E HN 0.584 nan 8.360 nan 0.000 0.530 88 R N -0.340 120.089 120.500 -0.118 0.000 2.476 88 R HA 0.053 4.393 4.340 0.000 0.000 0.276 88 R C 0.354 176.674 176.300 0.032 0.000 0.941 88 R CA 0.019 56.054 56.100 -0.109 0.000 1.088 88 R CB 0.360 30.526 30.300 -0.223 0.000 1.216 88 R HN -0.010 nan 8.270 nan 0.000 0.533 89 D N 1.378 121.784 120.400 0.010 0.000 2.269 89 D HA 0.064 4.704 4.640 0.000 0.000 0.220 89 D C 2.067 178.303 176.300 -0.108 0.000 0.962 89 D CA 0.652 54.674 54.000 0.036 0.000 0.884 89 D CB 0.153 40.969 40.800 0.027 0.000 1.023 89 D HN 0.167 nan 8.370 nan 0.000 0.484 90 I N 1.853 122.349 120.570 -0.124 0.000 2.208 90 I HA -0.257 3.913 4.170 0.000 0.000 0.245 90 I C 2.367 178.419 176.117 -0.108 0.000 1.097 90 I CA 0.905 62.111 61.300 -0.157 0.000 1.363 90 I CB -0.513 37.420 38.000 -0.111 0.000 1.051 90 I HN 0.031 nan 8.210 nan 0.000 0.413 91 N N 1.265 119.927 118.700 -0.062 0.000 2.205 91 N HA -0.209 4.531 4.740 0.000 0.000 0.186 91 N C 1.946 177.459 175.510 0.006 0.000 1.015 91 N CA 1.274 54.308 53.050 -0.026 0.000 0.862 91 N CB 0.209 38.679 38.487 -0.029 0.000 0.986 91 N HN 0.317 nan 8.380 nan 0.000 0.429 92 L N 0.124 121.343 121.223 -0.007 0.000 2.425 92 L HA 0.331 4.671 4.340 0.000 0.000 0.215 92 L C 2.247 179.156 176.870 0.066 0.000 1.065 92 L CA 0.762 55.616 54.840 0.023 0.000 0.842 92 L CB -0.304 41.730 42.059 -0.042 0.000 1.033 92 L HN 0.005 nan 8.230 nan 0.000 0.474 93 A N -0.112 122.658 122.820 -0.084 0.000 1.986 93 A HA -0.228 4.092 4.320 0.000 0.000 0.220 93 A C 2.298 179.945 177.584 0.105 0.000 1.171 93 A CA 2.264 54.194 52.037 -0.178 0.000 0.640 93 A CB -0.955 17.597 19.000 -0.746 0.000 0.811 93 A HN 0.627 nan 8.150 nan 0.000 0.451 94 S N -1.197 114.548 115.700 0.075 0.000 2.387 94 S HA -0.068 4.402 4.470 0.000 0.000 0.226 94 S C 1.708 176.416 174.600 0.180 0.000 1.026 94 S CA 1.089 59.363 58.200 0.124 0.000 0.972 94 S CB -0.613 62.633 63.200 0.076 0.000 0.814 94 S HN 0.530 nan 8.310 nan 0.000 0.477 95 F N 2.720 122.712 119.950 0.070 0.000 2.102 95 F HA 0.039 4.566 4.527 0.000 0.000 0.298 95 F C 1.897 177.777 175.800 0.134 0.000 1.105 95 F CA 0.998 59.040 58.000 0.071 0.000 1.239 95 F CB -0.409 38.602 39.000 0.019 0.000 0.991 95 F HN 0.067 nan 8.300 nan 0.000 0.474 96 I N -0.090 120.710 120.570 0.383 0.000 2.567 96 I HA -0.230 3.940 4.170 0.000 0.000 0.257 96 I C 2.030 178.401 176.117 0.423 0.000 1.184 96 I CA 0.992 62.535 61.300 0.405 0.000 1.451 96 I CB -0.514 37.787 38.000 0.501 0.000 1.089 96 I HN 0.189 nan 8.210 nan 0.000 0.441 97 E N 0.808 121.231 120.200 0.373 0.000 2.086 97 E HA -0.146 4.204 4.350 0.000 0.000 0.190 97 E C 2.152 178.853 176.600 0.168 0.000 0.975 97 E CA 0.813 57.414 56.400 0.334 0.000 0.813 97 E CB -0.175 29.711 29.700 0.310 0.000 0.768 97 E HN 0.612 nan 8.360 nan 0.000 0.457 98 Q N 0.720 120.544 119.800 0.041 0.000 1.985 98 Q HA -0.145 4.195 4.340 0.000 0.000 0.207 98 Q C 2.449 178.415 176.000 -0.057 0.000 0.996 98 Q CA 1.876 57.642 55.803 -0.063 0.000 0.851 98 Q CB -0.469 28.151 28.738 -0.197 0.000 0.921 98 Q HN 0.063 nan 8.270 nan 0.000 0.418 99 V N 1.423 121.248 119.914 -0.148 0.000 2.278 99 V HA -0.369 3.751 4.120 0.000 0.000 0.251 99 V C 2.338 178.592 176.094 0.267 0.000 1.062 99 V CA 2.023 64.319 62.300 -0.008 0.000 1.038 99 V CB -1.301 30.465 31.823 -0.095 0.000 0.646 99 V HN 0.498 nan 8.190 nan 0.000 0.447 100 A N -0.255 122.768 122.820 0.339 0.000 1.865 100 A HA -0.178 4.142 4.320 0.000 0.000 0.217 100 A C 2.394 180.070 177.584 0.154 0.000 1.191 100 A CA 2.357 54.519 52.037 0.208 0.000 0.623 100 A CB -0.849 18.222 19.000 0.120 0.000 0.826 100 A HN 0.329 nan 8.150 nan 0.000 0.444 101 V N 0.792 120.771 119.914 0.109 0.000 2.214 101 V HA -0.222 3.898 4.120 0.000 0.000 0.247 101 V C 1.602 177.734 176.094 0.063 0.000 1.051 101 V CA 2.035 64.374 62.300 0.065 0.000 1.003 101 V CB -1.160 30.690 31.823 0.045 0.000 0.635 101 V HN 0.553 nan 8.190 nan 0.000 0.447 102 S N 0.136 115.865 115.700 0.049 0.000 3.806 102 S HA 0.239 4.710 4.470 0.000 0.000 0.218 102 S C 0.230 174.868 174.600 0.064 0.000 1.146 102 S CA 0.628 58.851 58.200 0.038 0.000 1.030 102 S CB -0.055 63.150 63.200 0.009 0.000 1.617 102 S HN 0.514 nan 8.310 nan 0.000 0.487 103 M N 0.226 119.874 119.600 0.081 0.000 1.440 103 M HA 0.002 4.482 4.480 0.000 0.000 0.172 103 M C -0.371 175.996 176.300 0.111 0.000 0.990 103 M CA 1.137 56.501 55.300 0.107 0.000 0.702 103 M CB -0.264 32.458 32.600 0.203 0.000 1.659 103 M HN 0.515 nan 8.290 nan 0.000 0.636 104 T N 0.000 114.624 114.554 0.117 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.152 62.100 0.087 0.000 1.349 104 T CB 0.000 68.899 68.868 0.052 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658