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 1fs1_1_B DATA FIRST_RESID 2 DATA SEQUENCE PSIKLQSSDG EIFEVDVEIA KQSVTIKTML EDLGMXXXXX XDPVPLPNVN DATA SEQUENCE AAILKKVIQW CTHHKDDXXX XXXXXXXXXX XXXXPVWDQE FLKVDQGTLF DATA SEQUENCE ELILAANYLD IKGLLDVTCK TVANMIKGKT PEEIRKTFN 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.307 177.300 0.011 0.000 1.155 2 P CA 0.000 63.103 63.100 0.006 0.000 0.800 2 P CB 0.000 31.703 31.700 0.004 0.000 0.726 3 S N 0.021 115.730 115.700 0.016 0.000 2.566 3 S HA 0.924 5.394 4.470 0.000 0.000 0.298 3 S C -0.157 174.460 174.600 0.027 0.000 1.083 3 S CA -0.126 58.089 58.200 0.025 0.000 0.978 3 S CB 1.385 64.603 63.200 0.029 0.000 1.073 3 S HN 1.437 nan 8.310 nan 0.000 0.491 4 I N -1.876 118.716 120.570 0.036 0.000 2.934 4 I HA 0.663 4.833 4.170 0.000 0.000 0.306 4 I C -1.120 175.031 176.117 0.056 0.000 1.110 4 I CA -1.327 59.996 61.300 0.038 0.000 1.019 4 I CB 2.008 40.028 38.000 0.032 0.000 1.227 4 I HN 0.493 nan 8.210 nan 0.000 0.434 5 K N 3.742 124.176 120.400 0.056 0.000 2.201 5 K HA 0.648 4.969 4.320 0.000 0.000 0.278 5 K C -1.213 175.443 176.600 0.094 0.000 1.027 5 K CA -0.488 55.845 56.287 0.078 0.000 0.909 5 K CB 1.617 34.152 32.500 0.058 0.000 1.062 5 K HN 0.473 nan 8.250 nan 0.000 0.465 6 L N 2.630 123.941 121.223 0.146 0.000 2.334 6 L HA 0.385 4.725 4.340 0.000 0.000 0.276 6 L C -0.347 176.652 176.870 0.215 0.000 1.014 6 L CA -0.791 54.139 54.840 0.150 0.000 0.815 6 L CB 1.808 43.947 42.059 0.135 0.000 1.268 6 L HN 0.581 nan 8.230 nan 0.000 0.428 7 Q N 2.290 122.190 119.800 0.167 0.000 2.341 7 Q HA 0.363 4.703 4.340 0.000 0.000 0.268 7 Q C -0.485 175.617 176.000 0.170 0.000 1.013 7 Q CA -0.587 55.319 55.803 0.171 0.000 0.798 7 Q CB 1.927 30.729 28.738 0.106 0.000 1.253 7 Q HN 0.805 nan 8.270 nan 0.000 0.457 8 S N 1.836 117.673 115.700 0.227 0.000 2.606 8 S HA 0.053 4.524 4.470 0.000 0.000 0.257 8 S C 1.221 175.887 174.600 0.110 0.000 1.327 8 S CA 0.060 58.364 58.200 0.173 0.000 0.984 8 S CB 1.135 64.484 63.200 0.247 0.000 0.941 8 S HN 0.798 nan 8.310 nan 0.000 0.576 9 S N 0.190 115.932 115.700 0.070 0.000 2.423 9 S HA -0.141 4.329 4.470 0.000 0.000 0.231 9 S C 0.801 175.426 174.600 0.042 0.000 1.014 9 S CA 0.950 59.172 58.200 0.036 0.000 0.965 9 S CB -0.891 62.306 63.200 -0.005 0.000 0.785 9 S HN 0.876 nan 8.310 nan 0.000 0.495 10 D N 0.222 120.658 120.400 0.059 0.000 2.336 10 D HA 0.360 5.000 4.640 0.000 0.000 0.228 10 D C 1.318 177.650 176.300 0.053 0.000 1.120 10 D CA 0.394 54.425 54.000 0.052 0.000 0.839 10 D CB -0.517 40.314 40.800 0.051 0.000 0.932 10 D HN 0.553 nan 8.370 nan 0.000 0.509 11 G N 0.406 109.244 108.800 0.064 0.000 2.176 11 G HA2 -0.325 3.635 3.960 0.000 0.000 0.253 11 G HA3 -0.325 3.635 3.960 0.000 0.000 0.253 11 G C 0.037 174.965 174.900 0.046 0.000 0.979 11 G CA 0.114 45.245 45.100 0.051 0.000 0.641 11 G HN 0.569 nan 8.290 nan 0.000 0.530 12 E N 0.747 120.988 120.200 0.067 0.000 2.313 12 E HA 0.475 4.825 4.350 0.000 0.000 0.276 12 E C 0.380 176.976 176.600 -0.006 0.000 1.031 12 E CA -0.827 55.564 56.400 -0.015 0.000 0.857 12 E CB 0.306 29.981 29.700 -0.042 0.000 1.040 12 E HN 0.140 nan 8.360 nan 0.000 0.408 13 I N 4.705 125.198 120.570 -0.128 0.000 2.385 13 I HA 0.237 4.407 4.170 0.000 0.000 0.294 13 I C -0.478 175.484 176.117 -0.258 0.000 0.988 13 I CA -0.289 60.977 61.300 -0.057 0.000 1.265 13 I CB 0.415 38.392 38.000 -0.038 0.000 1.388 13 I HN 0.520 nan 8.210 nan 0.000 0.480 14 F N 3.224 123.195 119.950 0.035 0.000 2.477 14 F HA 0.306 4.834 4.527 0.001 0.000 0.335 14 F C 0.506 176.327 175.800 0.033 0.000 1.130 14 F CA -0.956 57.067 58.000 0.038 0.000 0.948 14 F CB 1.429 40.458 39.000 0.048 0.000 1.154 14 F HN 0.358 nan 8.300 nan 0.000 0.439 15 E N 3.423 123.711 120.200 0.147 0.000 2.152 15 E HA 0.502 4.852 4.350 0.000 0.000 0.285 15 E C -1.123 175.554 176.600 0.128 0.000 1.043 15 E CA -0.332 56.130 56.400 0.103 0.000 0.839 15 E CB 0.756 30.489 29.700 0.054 0.000 1.069 15 E HN 0.434 nan 8.360 nan 0.000 0.399 16 V N 1.448 121.429 119.914 0.111 0.000 2.914 16 V HA 0.527 4.648 4.120 0.000 0.000 0.314 16 V C -0.144 175.984 176.094 0.058 0.000 1.084 16 V CA -1.269 61.088 62.300 0.095 0.000 0.963 16 V CB 1.917 33.797 31.823 0.095 0.000 1.025 16 V HN 0.576 nan 8.190 nan 0.000 0.432 17 D N 1.987 122.413 120.400 0.043 0.000 2.425 17 D HA 0.078 4.718 4.640 0.000 0.000 0.247 17 D C 1.336 177.648 176.300 0.020 0.000 1.147 17 D CA 0.529 54.543 54.000 0.024 0.000 0.879 17 D CB 1.937 42.744 40.800 0.011 0.000 1.179 17 D HN 0.921 nan 8.370 nan 0.000 0.456 18 V N 2.065 121.988 119.914 0.015 0.000 2.828 18 V HA -0.154 3.966 4.120 0.000 0.000 0.260 18 V C 1.558 177.656 176.094 0.006 0.000 1.101 18 V CA 1.244 63.551 62.300 0.012 0.000 1.123 18 V CB -0.497 31.331 31.823 0.008 0.000 0.704 18 V HN 0.473 nan 8.190 nan 0.000 0.493 19 E N 1.255 121.455 120.200 0.001 0.000 2.401 19 E HA -0.124 4.226 4.350 0.000 0.000 0.199 19 E C 2.116 178.716 176.600 0.000 0.000 1.023 19 E CA 1.671 58.068 56.400 -0.005 0.000 0.859 19 E CB -0.298 29.392 29.700 -0.016 0.000 0.780 19 E HN 0.961 nan 8.360 nan 0.000 0.523 20 I N -1.889 118.687 120.570 0.009 0.000 2.454 20 I HA -0.150 4.020 4.170 0.000 0.000 0.254 20 I C 2.304 178.430 176.117 0.016 0.000 1.156 20 I CA 1.201 62.513 61.300 0.020 0.000 1.433 20 I CB -0.436 37.580 38.000 0.028 0.000 1.082 20 I HN -0.140 nan 8.210 nan 0.000 0.432 21 A N 1.939 124.762 122.820 0.006 0.000 1.948 21 A HA -0.220 4.100 4.320 0.000 0.000 0.220 21 A C 2.355 179.939 177.584 -0.000 0.000 1.177 21 A CA 1.818 53.854 52.037 -0.002 0.000 0.636 21 A CB -0.656 18.342 19.000 -0.004 0.000 0.815 21 A HN 0.490 nan 8.150 nan 0.000 0.449 22 K N -0.851 119.551 120.400 0.003 0.000 2.360 22 K HA -0.152 4.168 4.320 0.000 0.000 0.201 22 K C 1.809 178.419 176.600 0.017 0.000 1.046 22 K CA 1.504 57.793 56.287 0.004 0.000 0.940 22 K CB -0.075 32.423 32.500 -0.002 0.000 0.748 22 K HN 0.717 nan 8.250 nan 0.000 0.465 23 Q N -1.176 118.642 119.800 0.030 0.000 2.471 23 Q HA 0.055 4.395 4.340 0.000 0.000 0.241 23 Q C 0.425 176.447 176.000 0.036 0.000 0.886 23 Q CA -0.018 55.821 55.803 0.061 0.000 0.953 23 Q CB 0.933 29.744 28.738 0.122 0.000 1.108 23 Q HN -0.063 nan 8.270 nan 0.000 0.575 24 S N 0.808 116.515 115.700 0.011 0.000 2.423 24 S HA 0.207 4.677 4.470 0.000 0.000 0.317 24 S C 0.982 175.554 174.600 -0.046 0.000 1.065 24 S CA -0.442 57.741 58.200 -0.028 0.000 1.111 24 S CB 1.028 64.202 63.200 -0.043 0.000 0.968 24 S HN 0.078 nan 8.310 nan 0.000 0.474 25 V N 5.229 125.111 119.914 -0.053 0.000 2.490 25 V HA -0.123 3.997 4.120 0.000 0.000 0.250 25 V C 2.542 178.589 176.094 -0.078 0.000 1.061 25 V CA 2.356 64.624 62.300 -0.054 0.000 1.064 25 V CB -1.151 30.643 31.823 -0.049 0.000 0.670 25 V HN 0.848 nan 8.190 nan 0.000 0.461 26 T N 0.325 114.805 114.554 -0.124 0.000 2.708 26 T HA -0.090 4.260 4.350 0.000 0.000 0.266 26 T C 1.835 176.452 174.700 -0.137 0.000 1.037 26 T CA 1.679 63.674 62.100 -0.176 0.000 1.146 26 T CB -0.238 68.425 68.868 -0.342 0.000 0.865 26 T HN 0.361 nan 8.240 nan 0.000 0.435 27 I N 0.818 121.319 120.570 -0.114 0.000 2.315 27 I HA -0.147 4.023 4.170 0.000 0.000 0.248 27 I C 2.612 178.704 176.117 -0.042 0.000 1.117 27 I CA 1.165 62.425 61.300 -0.068 0.000 1.404 27 I CB -0.319 37.655 38.000 -0.044 0.000 1.071 27 I HN 0.203 nan 8.210 nan 0.000 0.419 28 K N 0.841 121.217 120.400 -0.040 0.000 2.032 28 K HA -0.203 4.117 4.320 0.000 0.000 0.209 28 K C 2.055 178.639 176.600 -0.027 0.000 1.048 28 K CA 2.157 58.428 56.287 -0.027 0.000 0.927 28 K CB -0.137 32.348 32.500 -0.024 0.000 0.712 28 K HN 0.210 nan 8.250 nan 0.000 0.441 29 T N 1.484 116.017 114.554 -0.036 0.000 2.720 29 T HA -0.165 4.185 4.350 0.000 0.000 0.268 29 T C 1.849 176.535 174.700 -0.023 0.000 1.037 29 T CA 1.904 63.986 62.100 -0.030 0.000 1.144 29 T CB -0.136 68.709 68.868 -0.038 0.000 0.864 29 T HN 0.279 nan 8.240 nan 0.000 0.444 30 M N -0.047 119.536 119.600 -0.028 0.000 2.175 30 M HA -0.008 4.472 4.480 0.000 0.000 0.264 30 M C 2.178 178.474 176.300 -0.006 0.000 1.063 30 M CA 1.104 56.395 55.300 -0.016 0.000 1.119 30 M CB -0.408 32.181 32.600 -0.018 0.000 1.377 30 M HN 0.140 nan 8.290 nan 0.000 0.415 31 L N 0.666 121.884 121.223 -0.008 0.000 1.988 31 L HA -0.155 4.185 4.340 0.000 0.000 0.207 31 L C 2.261 179.130 176.870 -0.002 0.000 1.071 31 L CA 1.999 56.838 54.840 -0.002 0.000 0.744 31 L CB -0.628 41.429 42.059 -0.002 0.000 0.893 31 L HN 0.268 nan 8.230 nan 0.000 0.433 32 E N -0.977 119.220 120.200 -0.005 0.000 2.051 32 E HA -0.174 4.176 4.350 0.000 0.000 0.189 32 E C 1.489 178.087 176.600 -0.004 0.000 0.979 32 E CA 1.381 57.778 56.400 -0.005 0.000 0.803 32 E CB -0.167 29.529 29.700 -0.007 0.000 0.761 32 E HN 0.486 nan 8.360 nan 0.000 0.451 33 D N -0.220 120.176 120.400 -0.006 0.000 2.355 33 D HA 0.046 4.686 4.640 0.000 0.000 0.218 33 D C 1.389 177.688 176.300 -0.001 0.000 1.004 33 D CA 0.607 54.604 54.000 -0.004 0.000 0.880 33 D CB 0.418 41.214 40.800 -0.007 0.000 0.911 33 D HN 0.069 nan 8.370 nan 0.000 0.528 34 L N -2.322 118.901 121.223 -0.000 0.000 2.664 34 L HA 0.417 4.757 4.340 0.000 0.000 0.198 34 L C 1.623 178.496 176.870 0.005 0.000 1.057 34 L CA 0.440 55.282 54.840 0.003 0.000 0.871 34 L CB 0.427 42.489 42.059 0.005 0.000 1.364 34 L HN 0.190 nan 8.230 nan 0.000 0.483 35 G N -0.788 108.015 108.800 0.006 0.000 1.801 35 G HA2 -0.118 3.842 3.960 0.000 0.000 0.203 35 G HA3 -0.118 3.842 3.960 0.000 0.000 0.203 35 G C -0.021 174.885 174.900 0.011 0.000 2.274 35 G CA -0.133 44.971 45.100 0.007 0.000 1.481 35 G HN -0.030 nan 8.290 nan 0.000 0.471 44 P HA 0.274 nan 4.420 nan 0.000 0.281 44 P C -0.624 176.702 177.300 0.044 0.000 1.286 44 P CA -0.179 62.946 63.100 0.041 0.000 0.772 44 P CB 1.454 33.178 31.700 0.039 0.000 0.862 45 V N 7.567 127.511 119.914 0.050 0.000 2.405 45 V HA 0.176 4.296 4.120 0.000 0.000 0.264 45 V C -1.976 174.157 176.094 0.064 0.000 1.048 45 V CA -1.523 60.805 62.300 0.047 0.000 0.966 45 V CB 0.539 32.384 31.823 0.038 0.000 1.015 45 V HN 0.497 nan 8.190 nan 0.000 0.477 46 P HA 0.342 nan 4.420 nan 0.000 0.281 46 P C -0.618 176.748 177.300 0.110 0.000 1.252 46 P CA -0.155 62.993 63.100 0.080 0.000 0.778 46 P CB 0.571 32.310 31.700 0.065 0.000 0.895 47 L N 6.065 127.370 121.223 0.137 0.000 2.445 47 L HA 0.301 4.641 4.340 0.000 0.000 0.252 47 L C -1.384 175.579 176.870 0.155 0.000 1.105 47 L CA -1.609 53.372 54.840 0.235 0.000 0.943 47 L CB 1.738 43.934 42.059 0.229 0.000 1.277 47 L HN 0.259 nan 8.230 nan 0.000 0.465 48 P HA -0.112 nan 4.420 nan 0.000 0.225 48 P C 0.448 177.663 177.300 -0.142 0.000 1.148 48 P CA 1.056 64.155 63.100 -0.001 0.000 0.779 48 P CB 0.380 32.090 31.700 0.016 0.000 0.780 49 N N -0.102 118.360 118.700 -0.396 0.000 2.270 49 N HA 0.073 4.813 4.740 0.000 0.000 0.198 49 N C 0.109 175.349 175.510 -0.450 0.000 1.117 49 N CA 0.140 52.792 53.050 -0.662 0.000 0.845 49 N CB 0.422 38.023 38.487 -1.476 0.000 0.980 49 N HN 0.162 nan 8.380 nan 0.000 0.486 50 V N -0.921 118.876 119.914 -0.196 0.000 2.577 50 V HA 0.589 4.709 4.120 0.000 0.000 0.303 50 V C -0.480 175.600 176.094 -0.024 0.000 1.042 50 V CA -1.413 60.841 62.300 -0.077 0.000 0.872 50 V CB 1.359 33.199 31.823 0.029 0.000 0.998 50 V HN 0.128 nan 8.190 nan 0.000 0.423 51 N N 4.537 123.224 118.700 -0.022 0.000 2.445 51 N HA 0.616 5.356 4.740 0.000 0.000 0.264 51 N C 1.159 176.702 175.510 0.054 0.000 1.227 51 N CA 0.020 53.084 53.050 0.023 0.000 0.963 51 N CB 1.512 40.011 38.487 0.019 0.000 1.188 51 N HN 0.892 nan 8.380 nan 0.000 0.491 52 A N 0.763 123.666 122.820 0.138 0.000 1.917 52 A HA -0.134 4.186 4.320 0.000 0.000 0.219 52 A C 2.196 179.895 177.584 0.192 0.000 1.182 52 A CA 2.291 54.496 52.037 0.279 0.000 0.633 52 A CB -1.662 17.553 19.000 0.357 0.000 0.819 52 A HN 0.903 nan 8.150 nan 0.000 0.448 53 A N -0.123 122.770 122.820 0.123 0.000 1.883 53 A HA -0.092 4.228 4.320 0.000 0.000 0.217 53 A C 2.021 179.631 177.584 0.043 0.000 1.186 53 A CA 1.769 53.859 52.037 0.088 0.000 0.624 53 A CB -0.483 18.550 19.000 0.056 0.000 0.822 53 A HN 0.433 nan 8.150 nan 0.000 0.444 54 I N -0.747 119.829 120.570 0.010 0.000 2.353 54 I HA -0.128 4.042 4.170 0.000 0.000 0.248 54 I C 2.387 178.482 176.117 -0.035 0.000 1.119 54 I CA 0.910 62.203 61.300 -0.012 0.000 1.417 54 I CB -1.279 36.698 38.000 -0.039 0.000 1.078 54 I HN 0.330 nan 8.210 nan 0.000 0.421 55 L N 1.495 122.654 121.223 -0.107 0.000 2.042 55 L HA -0.204 4.136 4.340 0.000 0.000 0.210 55 L C 2.556 179.216 176.870 -0.351 0.000 1.076 55 L CA 1.931 56.613 54.840 -0.263 0.000 0.749 55 L CB -0.852 40.941 42.059 -0.443 0.000 0.893 55 L HN 0.157 nan 8.230 nan 0.000 0.432 56 K N -0.792 119.423 120.400 -0.309 0.000 2.032 56 K HA -0.211 4.109 4.320 0.000 0.000 0.209 56 K C 2.050 178.702 176.600 0.086 0.000 1.048 56 K CA 1.381 57.616 56.287 -0.087 0.000 0.927 56 K CB 0.020 32.639 32.500 0.198 0.000 0.712 56 K HN 0.206 nan 8.250 nan 0.000 0.441 57 K N 0.545 121.026 120.400 0.134 0.000 2.057 57 K HA -0.093 4.227 4.320 0.000 0.000 0.207 57 K C 2.208 179.052 176.600 0.407 0.000 1.049 57 K CA 1.034 57.511 56.287 0.315 0.000 0.931 57 K CB -0.606 32.028 32.500 0.223 0.000 0.714 57 K HN 0.064 nan 8.250 nan 0.000 0.440 58 V N 2.082 122.125 119.914 0.216 0.000 2.287 58 V HA -0.237 3.883 4.120 0.000 0.000 0.248 58 V C 2.402 178.620 176.094 0.205 0.000 1.053 58 V CA 1.610 64.025 62.300 0.191 0.000 1.027 58 V CB -0.441 31.415 31.823 0.056 0.000 0.646 58 V HN 0.193 nan 8.190 nan 0.000 0.447 59 I N -0.092 120.536 120.570 0.097 0.000 2.264 59 I HA -0.336 3.834 4.170 0.000 0.000 0.248 59 I C 2.663 178.871 176.117 0.152 0.000 1.111 59 I CA 2.059 63.412 61.300 0.089 0.000 1.382 59 I CB -0.453 37.554 38.000 0.011 0.000 1.060 59 I HN 0.437 nan 8.210 nan 0.000 0.418 60 Q N 0.435 120.365 119.800 0.216 0.000 2.084 60 Q HA -0.281 4.059 4.340 0.000 0.000 0.202 60 Q C 2.236 178.351 176.000 0.191 0.000 0.978 60 Q CA 2.039 57.992 55.803 0.250 0.000 0.844 60 Q CB -0.353 28.623 28.738 0.396 0.000 0.898 60 Q HN 0.597 nan 8.270 nan 0.000 0.426 61 W N 0.385 121.673 121.300 -0.019 0.000 2.381 61 W HA -0.173 4.488 4.660 0.000 0.000 0.301 61 W C 2.121 178.659 176.519 0.031 0.000 1.205 61 W CA 1.349 58.600 57.345 -0.156 0.000 1.285 61 W CB -0.392 28.893 29.460 -0.292 0.000 1.133 61 W HN 0.260 nan 8.180 nan 0.000 0.521 62 C N -0.243 119.218 119.300 0.268 0.000 2.446 62 C HA -0.161 4.299 4.460 0.000 0.000 0.277 62 C C 2.626 177.566 174.990 -0.083 0.000 1.275 62 C CA 1.760 60.852 59.018 0.122 0.000 1.727 62 C CB -1.397 26.453 27.740 0.184 0.000 2.010 62 C HN 0.370 nan 8.230 nan 0.000 0.486 63 T N -0.532 113.991 114.554 -0.052 0.000 2.684 63 T HA -0.243 4.107 4.350 0.000 0.000 0.267 63 T C 1.642 176.187 174.700 -0.259 0.000 1.036 63 T CA 2.174 64.213 62.100 -0.102 0.000 1.148 63 T CB -0.525 68.327 68.868 -0.026 0.000 0.863 63 T HN 0.724 nan 8.240 nan 0.000 0.436 64 H N 0.323 119.102 119.070 -0.484 0.000 2.387 64 H HA -0.077 4.479 4.556 0.000 0.000 0.299 64 H C 1.705 176.467 175.328 -0.944 0.000 1.099 64 H CA 1.753 57.280 56.048 -0.867 0.000 1.315 64 H CB -0.173 28.632 29.762 -1.596 0.000 1.380 64 H HN 0.496 nan 8.280 nan 0.000 0.513 65 H N -0.248 118.343 119.070 -0.799 0.000 2.526 65 H HA 0.075 4.631 4.556 0.000 0.000 0.274 65 H C 1.873 176.923 175.328 -0.462 0.000 0.999 65 H CA 0.420 56.017 56.048 -0.751 0.000 1.157 65 H CB 0.248 29.335 29.762 -1.126 0.000 1.407 65 H HN 0.513 nan 8.280 nan 0.000 0.568 66 K N 0.099 120.323 120.400 -0.293 0.000 2.280 66 K HA -0.126 4.194 4.320 0.000 0.000 0.202 66 K C 0.197 176.695 176.600 -0.171 0.000 1.047 66 K CA 1.660 57.840 56.287 -0.178 0.000 0.942 66 K CB 0.244 32.652 32.500 -0.153 0.000 0.739 66 K HN 0.147 nan 8.250 nan 0.000 0.457 67 D N 1.241 121.497 120.400 -0.240 0.000 2.340 67 D HA 0.074 4.714 4.640 0.000 0.000 0.217 67 D C -0.416 175.783 176.300 -0.169 0.000 1.081 67 D CA 0.074 53.955 54.000 -0.198 0.000 0.842 67 D CB 0.102 40.760 40.800 -0.237 0.000 0.934 67 D HN 0.250 nan 8.370 nan 0.000 0.511 87 V N -0.370 119.649 119.914 0.176 0.000 2.407 87 V HA -0.190 3.931 4.120 0.000 0.000 0.248 87 V C 1.756 177.954 176.094 0.174 0.000 1.055 87 V CA 1.991 64.380 62.300 0.149 0.000 1.049 87 V CB -0.615 31.277 31.823 0.116 0.000 0.662 87 V HN 0.798 nan 8.190 nan 0.000 0.455 88 W N 1.329 122.648 121.300 0.032 0.000 2.381 88 W HA -0.141 4.519 4.660 -0.000 0.000 0.301 88 W C 2.234 178.771 176.519 0.030 0.000 1.205 88 W CA 1.745 59.065 57.345 -0.043 0.000 1.285 88 W CB -0.143 29.192 29.460 -0.209 0.000 1.133 88 W HN 0.258 nan 8.180 nan 0.000 0.521 89 D N -0.206 120.465 120.400 0.452 0.000 2.123 89 D HA -0.245 4.395 4.640 0.000 0.000 0.196 89 D C 1.982 178.424 176.300 0.236 0.000 0.992 89 D CA 1.720 55.999 54.000 0.466 0.000 0.833 89 D CB -0.590 40.544 40.800 0.556 0.000 0.954 89 D HN 0.441 nan 8.370 nan 0.000 0.455 90 Q N 0.443 120.333 119.800 0.151 0.000 2.096 90 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 90 Q C 2.186 178.181 176.000 -0.008 0.000 0.982 90 Q CA 1.237 57.085 55.803 0.076 0.000 0.850 90 Q CB -0.091 28.685 28.738 0.063 0.000 0.901 90 Q HN 0.428 nan 8.270 nan 0.000 0.422 91 E N 0.306 120.455 120.200 -0.085 0.000 2.047 91 E HA -0.213 4.137 4.350 0.000 0.000 0.191 91 E C 1.784 178.243 176.600 -0.236 0.000 0.987 91 E CA 0.846 57.139 56.400 -0.179 0.000 0.799 91 E CB -0.216 29.328 29.700 -0.261 0.000 0.752 91 E HN 0.311 nan 8.360 nan 0.000 0.449 92 F N 1.325 120.965 119.950 -0.517 0.000 2.161 92 F HA -0.094 4.433 4.527 0.000 0.000 0.300 92 F C 1.681 177.372 175.800 -0.182 0.000 1.089 92 F CA 1.325 59.035 58.000 -0.484 0.000 1.282 92 F CB 0.050 38.657 39.000 -0.656 0.000 1.010 92 F HN 0.025 nan 8.300 nan 0.000 0.485 93 L N 0.211 121.390 121.223 -0.073 0.000 2.591 93 L HA 0.050 4.390 4.340 0.000 0.000 0.228 93 L C 0.930 177.720 176.870 -0.135 0.000 1.133 93 L CA 0.160 54.934 54.840 -0.111 0.000 0.880 93 L CB -0.505 41.600 42.059 0.076 0.000 1.033 93 L HN -0.072 nan 8.230 nan 0.000 0.450 94 K N 2.147 122.457 120.400 -0.150 0.000 2.480 94 K HA 0.217 4.538 4.320 0.000 0.000 0.241 94 K C -0.575 175.933 176.600 -0.153 0.000 1.261 94 K CA -0.130 56.084 56.287 -0.121 0.000 1.193 94 K CB -0.165 32.273 32.500 -0.105 0.000 1.598 94 K HN 0.120 nan 8.250 nan 0.000 0.278 95 V N -1.605 118.212 119.914 -0.163 0.000 3.167 95 V HA 0.346 4.466 4.120 0.000 0.000 0.310 95 V C -0.528 175.489 176.094 -0.129 0.000 1.207 95 V CA -1.397 60.805 62.300 -0.163 0.000 1.059 95 V CB 1.383 33.071 31.823 -0.225 0.000 1.079 95 V HN 0.437 nan 8.190 nan 0.000 0.446 96 D N 0.779 121.112 120.400 -0.112 0.000 2.730 96 D HA -0.103 4.537 4.640 0.000 0.000 0.225 96 D C 1.055 177.300 176.300 -0.092 0.000 1.107 96 D CA 1.375 55.319 54.000 -0.093 0.000 0.837 96 D CB 0.972 41.730 40.800 -0.070 0.000 1.171 96 D HN 0.846 nan 8.370 nan 0.000 0.498 97 Q N 2.664 122.393 119.800 -0.118 0.000 2.096 97 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 97 Q C 1.908 177.886 176.000 -0.037 0.000 0.982 97 Q CA 1.751 57.468 55.803 -0.143 0.000 0.850 97 Q CB -0.389 28.189 28.738 -0.268 0.000 0.901 97 Q HN 0.764 nan 8.270 nan 0.000 0.422 98 G N -0.790 108.006 108.800 -0.006 0.000 2.443 98 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 98 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 98 G C 1.262 176.292 174.900 0.218 0.000 1.131 98 G CA 1.119 46.291 45.100 0.120 0.000 0.775 98 G HN 0.350 nan 8.290 nan 0.000 0.547 99 T N 0.895 115.490 114.554 0.067 0.000 2.904 99 T HA -0.039 4.311 4.350 0.000 0.000 0.267 99 T C 2.180 176.873 174.700 -0.011 0.000 1.059 99 T CA 0.702 62.808 62.100 0.009 0.000 1.137 99 T CB -0.084 68.753 68.868 -0.051 0.000 0.879 99 T HN 0.117 nan 8.240 nan 0.000 0.467 100 L N 1.135 122.361 121.223 0.006 0.000 2.056 100 L HA 0.121 4.461 4.340 0.000 0.000 0.207 100 L C 1.959 178.862 176.870 0.054 0.000 1.078 100 L CA 1.477 56.318 54.840 0.002 0.000 0.749 100 L CB -0.898 41.156 42.059 -0.009 0.000 0.901 100 L HN 0.344 nan 8.230 nan 0.000 0.433 101 F N 0.419 120.353 119.950 -0.027 0.000 2.146 101 F HA -0.149 4.378 4.527 0.000 0.000 0.298 101 F C 2.127 177.920 175.800 -0.011 0.000 1.096 101 F CA 1.758 59.758 58.000 -0.001 0.000 1.275 101 F CB -0.426 38.578 39.000 0.007 0.000 1.008 101 F HN 0.219 nan 8.300 nan 0.000 0.480 102 E N 0.912 120.836 120.200 -0.459 0.000 2.106 102 E HA -0.162 4.188 4.350 0.000 0.000 0.192 102 E C 2.336 178.745 176.600 -0.319 0.000 0.984 102 E CA 1.440 57.505 56.400 -0.557 0.000 0.806 102 E CB -0.368 29.191 29.700 -0.235 0.000 0.750 102 E HN 0.484 nan 8.360 nan 0.000 0.458 103 L N 0.744 121.860 121.223 -0.180 0.000 2.046 103 L HA -0.186 4.154 4.340 0.000 0.000 0.208 103 L C 2.449 179.234 176.870 -0.141 0.000 1.077 103 L CA 0.940 55.708 54.840 -0.119 0.000 0.747 103 L CB -0.368 41.652 42.059 -0.065 0.000 0.896 103 L HN 0.146 nan 8.230 nan 0.000 0.432 104 I N -0.372 120.114 120.570 -0.141 0.000 2.179 104 I HA -0.331 3.839 4.170 0.000 0.000 0.242 104 I C 2.453 178.488 176.117 -0.136 0.000 1.088 104 I CA 1.423 62.655 61.300 -0.114 0.000 1.357 104 I CB -0.273 37.697 38.000 -0.049 0.000 1.051 104 I HN 0.200 nan 8.210 nan 0.000 0.409 105 L N 0.388 121.473 121.223 -0.230 0.000 2.046 105 L HA -0.219 4.121 4.340 0.000 0.000 0.208 105 L C 2.822 179.630 176.870 -0.103 0.000 1.077 105 L CA 1.441 56.160 54.840 -0.201 0.000 0.747 105 L CB -0.664 41.182 42.059 -0.354 0.000 0.896 105 L HN 0.267 nan 8.230 nan 0.000 0.432 106 A N -0.235 122.516 122.820 -0.115 0.000 1.930 106 A HA -0.117 4.203 4.320 0.000 0.000 0.217 106 A C 2.510 180.096 177.584 0.004 0.000 1.175 106 A CA 1.503 53.533 52.037 -0.011 0.000 0.627 106 A CB -0.635 18.345 19.000 -0.034 0.000 0.815 106 A HN 0.400 nan 8.150 nan 0.000 0.443 107 A N 0.391 123.164 122.820 -0.077 0.000 1.933 107 A HA -0.233 4.087 4.320 0.000 0.000 0.218 107 A C 1.958 179.499 177.584 -0.072 0.000 1.175 107 A CA 2.174 54.141 52.037 -0.117 0.000 0.628 107 A CB -0.752 18.129 19.000 -0.197 0.000 0.814 107 A HN 0.643 nan 8.150 nan 0.000 0.444 108 N N -1.486 117.190 118.700 -0.040 0.000 2.080 108 N HA -0.214 4.526 4.740 0.000 0.000 0.189 108 N C 1.664 177.194 175.510 0.034 0.000 1.036 108 N CA 1.952 54.995 53.050 -0.012 0.000 0.846 108 N CB -0.487 37.998 38.487 -0.004 0.000 1.015 108 N HN 0.492 nan 8.380 nan 0.000 0.423 109 Y N 0.847 121.105 120.300 -0.070 0.000 2.128 109 Y HA -0.055 4.495 4.550 0.000 0.000 0.284 109 Y C 1.675 177.547 175.900 -0.046 0.000 1.154 109 Y CA 1.600 59.667 58.100 -0.054 0.000 1.149 109 Y CB -0.398 38.026 38.460 -0.060 0.000 0.976 109 Y HN 0.146 nan 8.280 nan 0.000 0.505 110 L N 0.117 121.238 121.223 -0.170 0.000 2.492 110 L HA -0.018 4.322 4.340 0.000 0.000 0.223 110 L C 0.353 177.122 176.870 -0.169 0.000 1.132 110 L CA 1.006 55.688 54.840 -0.265 0.000 0.850 110 L CB -0.491 41.495 42.059 -0.120 0.000 0.966 110 L HN 0.173 nan 8.230 nan 0.000 0.454 111 D N 1.473 121.802 120.400 -0.119 0.000 2.956 111 D HA -0.222 4.419 4.640 0.000 0.000 0.240 111 D C -0.429 175.827 176.300 -0.072 0.000 1.141 111 D CA 0.546 54.495 54.000 -0.084 0.000 0.820 111 D CB -0.994 39.757 40.800 -0.081 0.000 0.988 111 D HN 0.271 nan 8.370 nan 0.000 0.417 112 I N 2.432 122.950 120.570 -0.086 0.000 2.503 112 I HA 0.112 4.282 4.170 0.000 0.000 0.277 112 I C 1.689 177.730 176.117 -0.126 0.000 1.078 112 I CA -0.781 60.469 61.300 -0.083 0.000 1.184 112 I CB 1.199 39.134 38.000 -0.108 0.000 1.353 112 I HN 0.057 nan 8.210 nan 0.000 0.490 113 K N 4.005 124.365 120.400 -0.066 0.000 2.059 113 K HA -0.208 4.112 4.320 0.000 0.000 0.212 113 K C 1.878 178.428 176.600 -0.083 0.000 1.050 113 K CA 2.216 58.466 56.287 -0.061 0.000 0.927 113 K CB -0.100 32.388 32.500 -0.020 0.000 0.714 113 K HN 0.751 nan 8.250 nan 0.000 0.447 114 G N 1.330 110.106 108.800 -0.040 0.000 2.432 114 G HA2 -0.232 3.729 3.960 0.000 0.000 0.219 114 G HA3 -0.232 3.729 3.960 0.000 0.000 0.219 114 G C 1.393 176.123 174.900 -0.283 0.000 1.135 114 G CA 0.731 45.832 45.100 0.002 0.000 0.767 114 G HN 0.328 nan 8.290 nan 0.000 0.550 115 L N 0.026 120.766 121.223 -0.806 0.000 2.072 115 L HA 0.207 4.547 4.340 0.000 0.000 0.205 115 L C 2.465 179.021 176.870 -0.523 0.000 1.079 115 L CA 1.272 55.368 54.840 -1.239 0.000 0.752 115 L CB -0.660 40.562 42.059 -1.396 0.000 0.906 115 L HN 0.164 nan 8.230 nan 0.000 0.436 116 L N -0.142 120.880 121.223 -0.334 0.000 2.012 116 L HA -0.218 4.123 4.340 0.000 0.000 0.210 116 L C 2.111 178.911 176.870 -0.116 0.000 1.073 116 L CA 2.012 56.744 54.840 -0.180 0.000 0.748 116 L CB -1.068 40.917 42.059 -0.123 0.000 0.891 116 L HN 0.323 nan 8.230 nan 0.000 0.431 117 D N -0.827 119.516 120.400 -0.095 0.000 2.104 117 D HA -0.158 4.482 4.640 0.000 0.000 0.194 117 D C 2.256 178.552 176.300 -0.008 0.000 0.994 117 D CA 1.774 55.754 54.000 -0.033 0.000 0.830 117 D CB -0.242 40.555 40.800 -0.006 0.000 0.959 117 D HN 0.307 nan 8.370 nan 0.000 0.452 118 V N 1.230 121.138 119.914 -0.010 0.000 2.667 118 V HA -0.160 3.960 4.120 0.000 0.000 0.252 118 V C 2.611 178.729 176.094 0.039 0.000 1.065 118 V CA 1.919 64.253 62.300 0.056 0.000 1.083 118 V CB -0.743 31.172 31.823 0.154 0.000 0.692 118 V HN 0.351 nan 8.190 nan 0.000 0.468 119 T N -3.242 111.298 114.554 -0.023 0.000 2.904 119 T HA -0.174 4.176 4.350 0.000 0.000 0.267 119 T C 1.889 176.603 174.700 0.023 0.000 1.059 119 T CA 1.490 63.589 62.100 -0.003 0.000 1.137 119 T CB -0.830 68.008 68.868 -0.051 0.000 0.879 119 T HN 0.457 nan 8.240 nan 0.000 0.467 120 C N 1.499 120.806 119.300 0.012 0.000 2.457 120 C HA 0.149 4.610 4.460 0.000 0.000 0.278 120 C C 2.863 177.881 174.990 0.047 0.000 1.309 120 C CA 0.299 59.336 59.018 0.032 0.000 1.735 120 C CB -0.779 26.971 27.740 0.016 0.000 1.992 120 C HN 0.594 nan 8.230 nan 0.000 0.493 121 K N 0.443 120.869 120.400 0.044 0.000 2.097 121 K HA -0.123 4.197 4.320 0.000 0.000 0.206 121 K C 1.970 178.609 176.600 0.065 0.000 1.049 121 K CA 1.632 57.951 56.287 0.053 0.000 0.933 121 K CB -0.369 32.164 32.500 0.056 0.000 0.717 121 K HN 0.462 nan 8.250 nan 0.000 0.442 122 T N 0.944 115.541 114.554 0.070 0.000 2.746 122 T HA -0.104 4.246 4.350 0.000 0.000 0.267 122 T C 1.982 176.737 174.700 0.092 0.000 1.039 122 T CA 1.132 63.276 62.100 0.073 0.000 1.142 122 T CB -0.109 68.799 68.868 0.066 0.000 0.866 122 T HN -0.046 nan 8.240 nan 0.000 0.444 123 V N 1.575 121.558 119.914 0.114 0.000 2.358 123 V HA -0.105 4.015 4.120 0.000 0.000 0.246 123 V C 2.877 179.079 176.094 0.180 0.000 1.047 123 V CA 1.530 63.950 62.300 0.199 0.000 1.035 123 V CB -1.159 30.797 31.823 0.222 0.000 0.658 123 V HN 0.509 nan 8.190 nan 0.000 0.452 124 A N 0.255 123.135 122.820 0.099 0.000 1.940 124 A HA -0.292 4.028 4.320 0.000 0.000 0.219 124 A C 1.998 179.623 177.584 0.068 0.000 1.176 124 A CA 2.313 54.386 52.037 0.060 0.000 0.631 124 A CB -0.932 18.091 19.000 0.038 0.000 0.814 124 A HN 0.696 nan 8.150 nan 0.000 0.446 125 N N -1.102 117.644 118.700 0.076 0.000 2.453 125 N HA -0.038 4.702 4.740 0.000 0.000 0.183 125 N C 1.513 177.074 175.510 0.084 0.000 1.041 125 N CA 1.050 54.141 53.050 0.068 0.000 0.900 125 N CB -0.169 38.354 38.487 0.060 0.000 0.961 125 N HN 0.521 nan 8.380 nan 0.000 0.443 126 M N -0.418 119.262 119.600 0.134 0.000 2.514 126 M HA 0.095 4.575 4.480 0.000 0.000 0.258 126 M C 1.393 177.811 176.300 0.196 0.000 1.119 126 M CA 0.645 56.052 55.300 0.177 0.000 1.111 126 M CB 0.347 33.100 32.600 0.256 0.000 1.390 126 M HN 0.128 nan 8.290 nan 0.000 0.475 127 I N -0.620 120.027 120.570 0.128 0.000 2.494 127 I HA -0.065 4.105 4.170 0.000 0.000 0.250 127 I C 1.251 177.384 176.117 0.027 0.000 1.112 127 I CA 0.320 61.641 61.300 0.035 0.000 1.438 127 I CB -0.044 37.928 38.000 -0.048 0.000 1.111 127 I HN 0.108 nan 8.210 nan 0.000 0.431 128 K N 1.607 122.026 120.400 0.032 0.000 2.484 128 K HA 0.040 4.360 4.320 0.000 0.000 0.280 128 K C 0.981 177.597 176.600 0.027 0.000 1.013 128 K CA 1.054 57.355 56.287 0.024 0.000 1.029 128 K CB 0.233 32.749 32.500 0.027 0.000 0.902 128 K HN 0.425 nan 8.250 nan 0.000 0.481 129 G N 2.883 111.694 108.800 0.018 0.000 2.184 129 G HA2 -0.288 3.672 3.960 0.000 0.000 0.264 129 G HA3 -0.288 3.672 3.960 0.000 0.000 0.264 129 G C -0.224 174.687 174.900 0.019 0.000 0.975 129 G CA 0.627 45.738 45.100 0.018 0.000 0.642 129 G HN 0.594 nan 8.290 nan 0.000 0.536 130 K N 0.240 120.652 120.400 0.021 0.000 2.238 130 K HA 0.665 4.986 4.320 0.000 0.000 0.239 130 K C 0.458 177.064 176.600 0.011 0.000 0.987 130 K CA -0.096 56.204 56.287 0.022 0.000 0.857 130 K CB 1.478 34.002 32.500 0.041 0.000 1.154 130 K HN 0.266 nan 8.250 nan 0.000 0.439 131 T N -2.244 112.317 114.554 0.011 0.000 2.943 131 T HA 0.254 4.604 4.350 0.000 0.000 0.284 131 T C -1.669 173.030 174.700 -0.001 0.000 1.015 131 T CA -1.974 60.128 62.100 0.002 0.000 1.042 131 T CB 1.316 70.186 68.868 0.004 0.000 1.055 131 T HN 0.276 nan 8.240 nan 0.000 0.500 132 P HA -0.197 nan 4.420 nan 0.000 0.217 132 P C 1.297 178.593 177.300 -0.006 0.000 1.148 132 P CA 1.146 64.236 63.100 -0.018 0.000 0.834 132 P CB 0.219 31.907 31.700 -0.020 0.000 0.783 133 E N 0.321 120.522 120.200 0.001 0.000 2.017 133 E HA -0.189 4.161 4.350 0.000 0.000 0.193 133 E C 2.000 178.613 176.600 0.022 0.000 0.997 133 E CA 1.403 57.808 56.400 0.008 0.000 0.804 133 E CB -0.407 29.297 29.700 0.007 0.000 0.757 133 E HN 0.256 nan 8.360 nan 0.000 0.448 134 E N 0.889 121.105 120.200 0.028 0.000 2.033 134 E HA -0.175 4.175 4.350 0.000 0.000 0.199 134 E C 2.260 178.909 176.600 0.083 0.000 1.011 134 E CA 1.119 57.547 56.400 0.047 0.000 0.815 134 E CB -0.494 29.234 29.700 0.047 0.000 0.755 134 E HN 0.271 nan 8.360 nan 0.000 0.451 135 I N 0.674 121.289 120.570 0.075 0.000 2.113 135 I HA -0.432 3.738 4.170 0.000 0.000 0.242 135 I C 2.416 178.601 176.117 0.112 0.000 1.057 135 I CA 1.704 63.056 61.300 0.086 0.000 1.314 135 I CB -0.366 37.604 38.000 -0.050 0.000 1.022 135 I HN 0.106 nan 8.210 nan 0.000 0.408 136 R N 0.362 120.890 120.500 0.046 0.000 2.091 136 R HA -0.220 4.120 4.340 0.000 0.000 0.238 136 R C 2.349 178.698 176.300 0.081 0.000 1.136 136 R CA 1.638 57.764 56.100 0.044 0.000 0.959 136 R CB -0.333 29.976 30.300 0.015 0.000 0.856 136 R HN 0.357 nan 8.270 nan 0.000 0.437 137 K N 0.186 120.631 120.400 0.074 0.000 1.991 137 K HA -0.125 4.195 4.320 0.000 0.000 0.207 137 K C 2.297 178.939 176.600 0.070 0.000 1.045 137 K CA 1.932 58.253 56.287 0.056 0.000 0.937 137 K CB -0.184 32.337 32.500 0.036 0.000 0.720 137 K HN 0.255 nan 8.250 nan 0.000 0.438 138 T N -1.022 113.596 114.554 0.106 0.000 2.699 138 T HA -0.183 4.167 4.350 0.000 0.000 0.268 138 T C 1.511 176.183 174.700 -0.046 0.000 1.036 138 T CA 1.402 63.524 62.100 0.037 0.000 1.147 138 T CB -0.450 68.462 68.868 0.073 0.000 0.862 138 T HN 0.149 nan 8.240 nan 0.000 0.446 139 F N 2.575 122.507 119.950 -0.030 0.000 2.732 139 F HA 0.399 4.926 4.527 0.000 0.000 0.303 139 F C 1.808 177.574 175.800 -0.057 0.000 1.110 139 F CA -0.727 57.247 58.000 -0.043 0.000 1.355 139 F CB -1.490 37.486 39.000 -0.040 0.000 1.081 139 F HN 0.461 nan 8.300 nan 0.000 0.565 140 N N 0.000 118.759 118.700 0.099 0.000 1.763 140 N HA 0.000 4.740 4.740 0.000 0.000 0.220 140 N CA 0.000 53.071 53.050 0.035 0.000 0.885 140 N CB 0.000 38.501 38.487 0.023 0.000 1.341 140 N HN 0.000 nan 8.380 nan 0.000 0.667