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 1bcp_1_E DATA FIRST_RESID 1 DATA SEQUENCE DVPYVLVKTN MVVTSVAMKP YEVTPTRMLV cGIAAKLGAA ASSPDAHVPF DATA SEQUENCE cFGKDLKRPG SSPMEVMLRA VFMQQRPLRM FLGPKQLTFE GKPALELIRM DATA SEQUENCE VEcSGKQDcP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.310 176.300 0.016 0.000 2.045 1 D CA 0.000 54.018 54.000 0.030 0.000 0.868 1 D CB 0.000 40.821 40.800 0.036 0.000 0.688 2 V N 3.816 123.729 119.914 -0.002 0.000 3.264 2 V HA 0.418 4.539 4.120 0.001 0.000 0.304 2 V C -1.229 174.858 176.094 -0.012 0.000 1.086 2 V CA -1.033 61.243 62.300 -0.040 0.000 1.090 2 V CB 1.606 33.364 31.823 -0.108 0.000 1.112 2 V HN 0.566 nan 8.190 nan 0.000 0.472 3 P HA 0.104 nan 4.420 nan 0.000 0.245 3 P C -0.950 176.488 177.300 0.230 0.000 1.199 3 P CA 0.670 63.845 63.100 0.125 0.000 0.807 3 P CB 0.308 32.134 31.700 0.210 0.000 1.002 4 Y N -3.573 116.739 120.300 0.020 0.000 2.581 4 Y HA 0.517 5.068 4.550 0.001 0.000 0.337 4 Y C -0.657 175.255 175.900 0.020 0.000 1.108 4 Y CA -2.028 56.084 58.100 0.019 0.000 1.033 4 Y CB 0.353 38.821 38.460 0.013 0.000 1.318 4 Y HN -0.425 nan 8.280 nan 0.000 0.459 5 V N 4.253 124.252 119.914 0.141 0.000 2.617 5 V HA 0.024 4.144 4.120 0.001 0.000 0.304 5 V C 0.220 176.318 176.094 0.007 0.000 1.040 5 V CA 0.249 62.589 62.300 0.066 0.000 1.149 5 V CB 0.057 31.959 31.823 0.130 0.000 0.914 5 V HN 0.630 nan 8.190 nan 0.000 0.487 6 L N 5.922 127.098 121.223 -0.079 0.000 2.307 6 L HA 0.557 4.898 4.340 0.001 0.000 0.284 6 L C -0.396 176.364 176.870 -0.183 0.000 1.023 6 L CA -0.769 53.999 54.840 -0.120 0.000 0.810 6 L CB 1.675 43.647 42.059 -0.145 0.000 1.231 6 L HN 0.293 nan 8.230 nan 0.000 0.423 7 V N 3.752 123.513 119.914 -0.255 0.000 2.370 7 V HA 0.346 4.467 4.120 0.001 0.000 0.279 7 V C 0.113 176.044 176.094 -0.271 0.000 1.029 7 V CA -0.738 61.283 62.300 -0.465 0.000 0.870 7 V CB 1.383 32.852 31.823 -0.590 0.000 0.984 7 V HN 0.613 nan 8.190 nan 0.000 0.451 8 K N 2.893 123.155 120.400 -0.231 0.000 2.164 8 K HA 0.630 4.951 4.320 0.001 0.000 0.258 8 K C -0.221 176.304 176.600 -0.124 0.000 0.951 8 K CA -0.456 55.749 56.287 -0.136 0.000 0.844 8 K CB 2.266 34.707 32.500 -0.098 0.000 1.099 8 K HN 0.583 nan 8.250 nan 0.000 0.435 9 T N 1.432 115.936 114.554 -0.084 0.000 2.950 9 T HA 0.185 4.535 4.350 0.001 0.000 0.288 9 T C 0.554 175.233 174.700 -0.036 0.000 1.035 9 T CA -0.503 61.560 62.100 -0.061 0.000 1.028 9 T CB 0.537 69.373 68.868 -0.054 0.000 1.109 9 T HN 0.643 nan 8.240 nan 0.000 0.514 10 N N 1.126 119.812 118.700 -0.023 0.000 2.696 10 N HA -0.143 4.597 4.740 0.001 0.000 0.249 10 N C -0.434 175.073 175.510 -0.005 0.000 1.090 10 N CA 0.635 53.679 53.050 -0.011 0.000 0.716 10 N CB -0.527 37.956 38.487 -0.007 0.000 1.020 10 N HN 0.461 nan 8.380 nan 0.000 0.548 11 M N 0.355 119.947 119.600 -0.013 0.000 2.342 11 M HA 0.406 4.887 4.480 0.001 0.000 0.332 11 M C 0.821 177.127 176.300 0.010 0.000 1.166 11 M CA -0.733 54.565 55.300 -0.004 0.000 1.086 11 M CB 1.366 33.949 32.600 -0.028 0.000 1.541 11 M HN -0.010 nan 8.290 nan 0.000 0.462 12 V N 0.083 120.019 119.914 0.037 0.000 2.715 12 V HA 0.711 4.832 4.120 0.001 0.000 0.310 12 V C -0.365 175.793 176.094 0.106 0.000 1.054 12 V CA -0.988 61.350 62.300 0.063 0.000 0.928 12 V CB 1.716 33.579 31.823 0.067 0.000 1.007 12 V HN 0.570 nan 8.190 nan 0.000 0.437 13 V N 3.468 123.478 119.914 0.160 0.000 2.455 13 V HA 0.270 4.391 4.120 0.001 0.000 0.273 13 V C 1.198 177.484 176.094 0.321 0.000 1.045 13 V CA 0.566 63.015 62.300 0.248 0.000 0.976 13 V CB 0.479 32.475 31.823 0.288 0.000 0.993 13 V HN 1.122 nan 8.190 nan 0.000 0.475 14 T N 2.391 117.096 114.554 0.252 0.000 3.015 14 T HA 0.135 4.486 4.350 0.001 0.000 0.250 14 T C 0.580 175.450 174.700 0.282 0.000 1.057 14 T CA 0.934 63.185 62.100 0.252 0.000 1.066 14 T CB 0.218 69.180 68.868 0.158 0.000 0.959 14 T HN 0.697 nan 8.240 nan 0.000 0.488 15 S N 0.405 116.167 115.700 0.104 0.000 2.548 15 S HA 0.589 5.060 4.470 0.001 0.000 0.278 15 S C -1.530 172.873 174.600 -0.329 0.000 1.150 15 S CA -0.700 57.482 58.200 -0.030 0.000 0.907 15 S CB 1.274 64.504 63.200 0.049 0.000 1.108 15 S HN -0.019 nan 8.310 nan 0.000 0.459 16 V N 2.379 121.962 119.914 -0.552 0.000 2.769 16 V HA 1.033 5.154 4.120 0.001 0.000 0.312 16 V C 0.282 176.166 176.094 -0.351 0.000 1.058 16 V CA -0.348 61.615 62.300 -0.563 0.000 0.952 16 V CB 1.448 32.819 31.823 -0.753 0.000 1.019 16 V HN 1.313 nan 8.190 nan 0.000 0.445 17 A N 3.880 126.469 122.820 -0.385 0.000 2.547 17 A HA 0.851 5.171 4.320 0.001 0.000 0.297 17 A C -1.113 176.298 177.584 -0.289 0.000 1.056 17 A CA -0.624 51.257 52.037 -0.260 0.000 0.688 17 A CB 1.868 20.763 19.000 -0.174 0.000 1.282 17 A HN 0.617 nan 8.150 nan 0.000 0.400 18 M N 2.001 121.498 119.600 -0.173 0.000 2.363 18 M HA 0.539 5.020 4.480 0.001 0.000 0.343 18 M C -0.156 176.081 176.300 -0.106 0.000 1.165 18 M CA -0.180 55.023 55.300 -0.161 0.000 1.046 18 M CB 1.318 33.852 32.600 -0.109 0.000 1.648 18 M HN 0.868 nan 8.290 nan 0.000 0.452 19 K N 2.651 122.988 120.400 -0.106 0.000 2.568 19 K HA 0.649 4.970 4.320 0.001 0.000 0.273 19 K C -3.220 173.371 176.600 -0.016 0.000 0.951 19 K CA -1.364 54.900 56.287 -0.040 0.000 0.854 19 K CB 2.503 35.001 32.500 -0.004 0.000 1.424 19 K HN 0.248 nan 8.250 nan 0.000 0.427 20 P HA -0.041 nan 4.420 nan 0.000 0.276 20 P C -1.112 176.252 177.300 0.106 0.000 1.235 20 P CA -0.131 62.994 63.100 0.041 0.000 0.772 20 P CB 0.173 31.887 31.700 0.022 0.000 0.871 21 Y N 5.102 125.380 120.300 -0.037 0.000 2.680 21 Y HA -0.038 4.513 4.550 0.000 0.000 0.356 21 Y C 1.908 177.799 175.900 -0.015 0.000 1.122 21 Y CA -0.721 57.361 58.100 -0.029 0.000 1.509 21 Y CB -0.326 38.118 38.460 -0.028 0.000 1.245 21 Y HN 0.541 nan 8.280 nan 0.000 0.513 22 E N 2.144 122.292 120.200 -0.087 0.000 2.435 22 E HA -0.347 4.004 4.350 0.001 0.000 0.242 22 E C 0.843 177.201 176.600 -0.403 0.000 1.125 22 E CA 2.429 58.691 56.400 -0.229 0.000 1.067 22 E CB -1.150 28.450 29.700 -0.166 0.000 0.903 22 E HN 0.458 nan 8.360 nan 0.000 0.466 23 V N 1.424 120.810 119.914 -0.880 0.000 2.503 23 V HA -0.040 4.081 4.120 0.001 0.000 0.163 23 V C 1.255 177.144 176.094 -0.342 0.000 1.062 23 V CA 1.116 63.036 62.300 -0.633 0.000 1.362 23 V CB -0.689 30.665 31.823 -0.782 0.000 0.864 23 V HN 0.254 nan 8.190 nan 0.000 0.451 24 T N 2.548 116.971 114.554 -0.218 0.000 2.916 24 T HA 0.174 4.525 4.350 0.001 0.000 0.303 24 T C -2.164 172.559 174.700 0.040 0.000 1.025 24 T CA -0.303 61.786 62.100 -0.018 0.000 1.142 24 T CB 0.872 69.788 68.868 0.080 0.000 0.947 24 T HN 0.380 nan 8.240 nan 0.000 0.544 25 P HA 0.155 nan 4.420 nan 0.000 0.253 25 P C 1.085 178.407 177.300 0.037 0.000 1.459 25 P CA 0.004 63.120 63.100 0.027 0.000 0.908 25 P CB -0.070 31.632 31.700 0.004 0.000 1.470 26 T N -4.671 109.917 114.554 0.056 0.000 3.023 26 T HA 0.282 4.632 4.350 0.001 0.000 0.253 26 T C 0.811 175.545 174.700 0.057 0.000 1.038 26 T CA -0.117 62.011 62.100 0.046 0.000 0.962 26 T CB 0.354 69.248 68.868 0.043 0.000 1.018 26 T HN -0.061 nan 8.240 nan 0.000 0.521 27 R N 0.700 121.259 120.500 0.099 0.000 2.854 27 R HA 0.781 5.122 4.340 0.001 0.000 0.271 27 R C -0.811 175.557 176.300 0.114 0.000 0.994 27 R CA -0.874 55.285 56.100 0.098 0.000 0.945 27 R CB 2.313 32.691 30.300 0.130 0.000 1.194 27 R HN 0.439 nan 8.270 nan 0.000 0.476 28 M N 0.026 119.641 119.600 0.024 0.000 2.667 28 M HA 0.558 5.039 4.480 0.001 0.000 0.286 28 M C -1.611 174.621 176.300 -0.113 0.000 1.270 28 M CA -0.980 54.324 55.300 0.006 0.000 0.826 28 M CB 1.915 34.498 32.600 -0.028 0.000 1.743 28 M HN 0.301 nan 8.290 nan 0.000 0.460 29 L N 1.633 122.779 121.223 -0.129 0.000 2.325 29 L HA 0.694 5.034 4.340 0.001 0.000 0.278 29 L C -1.025 175.622 176.870 -0.371 0.000 1.023 29 L CA -1.204 53.479 54.840 -0.262 0.000 0.811 29 L CB 2.158 44.108 42.059 -0.181 0.000 1.249 29 L HN 0.557 nan 8.230 nan 0.000 0.431 30 V N 2.320 121.866 119.914 -0.612 0.000 2.275 30 V HA 0.253 4.374 4.120 0.001 0.000 0.272 30 V C -0.149 175.439 176.094 -0.843 0.000 1.028 30 V CA -0.384 61.460 62.300 -0.760 0.000 0.810 30 V CB 0.990 32.136 31.823 -1.128 0.000 1.043 30 V HN 0.829 nan 8.190 nan 0.000 0.453 31 c N 3.252 121.373 118.600 -0.798 0.000 2.358 31 c HA 1.019 5.590 4.570 0.001 0.000 0.354 31 c C 0.981 174.289 174.090 -1.303 0.000 1.183 31 c CA -0.343 55.318 56.329 -1.114 0.000 2.150 31 c CB 1.151 42.798 42.510 -1.438 0.000 2.361 31 c HN 0.979 nan 8.230 nan 0.000 0.535 32 G N 0.304 108.116 108.800 -1.647 0.000 2.687 32 G HA2 0.682 4.643 3.960 0.001 0.000 0.291 32 G HA3 0.682 4.643 3.960 0.001 0.000 0.291 32 G C -1.785 172.733 174.900 -0.637 0.000 1.420 32 G CA -0.305 44.074 45.100 -1.202 0.000 0.796 32 G HN 0.467 nan 8.290 nan 0.000 0.485 33 I N 1.611 122.087 120.570 -0.156 0.000 2.464 33 I HA 0.494 4.665 4.170 0.001 0.000 0.277 33 I C 0.589 176.794 176.117 0.147 0.000 1.040 33 I CA -1.028 60.261 61.300 -0.019 0.000 1.153 33 I CB 0.479 38.431 38.000 -0.080 0.000 1.274 33 I HN 0.629 nan 8.210 nan 0.000 0.469 34 A N 5.083 128.070 122.820 0.279 0.000 2.316 34 A HA 0.894 5.214 4.320 0.001 0.000 0.284 34 A C 0.012 177.653 177.584 0.096 0.000 1.115 34 A CA -0.339 51.814 52.037 0.193 0.000 0.812 34 A CB 0.931 19.989 19.000 0.096 0.000 1.064 34 A HN 0.844 nan 8.150 nan 0.000 0.489 35 A N 2.097 124.964 122.820 0.078 0.000 2.497 35 A HA 0.532 4.852 4.320 0.001 0.000 0.280 35 A C -0.238 177.378 177.584 0.053 0.000 1.065 35 A CA -0.648 51.431 52.037 0.071 0.000 0.781 35 A CB 0.484 19.537 19.000 0.087 0.000 1.289 35 A HN 0.928 nan 8.150 nan 0.000 0.415 36 K N 2.463 122.887 120.400 0.040 0.000 2.404 36 K HA -0.011 4.309 4.320 0.001 0.000 0.271 36 K C -0.050 176.568 176.600 0.029 0.000 1.130 36 K CA -0.159 56.144 56.287 0.025 0.000 1.181 36 K CB -0.028 32.483 32.500 0.019 0.000 0.840 36 K HN 0.670 nan 8.250 nan 0.000 0.483 37 L N 5.749 126.987 121.223 0.024 0.000 2.660 37 L HA 0.017 4.358 4.340 0.001 0.000 0.272 37 L C 1.239 178.122 176.870 0.020 0.000 1.194 37 L CA 2.183 57.037 54.840 0.024 0.000 0.945 37 L CB -0.092 41.979 42.059 0.020 0.000 1.212 37 L HN 0.986 nan 8.230 nan 0.000 0.490 38 G N 2.886 111.700 108.800 0.023 0.000 2.317 38 G HA2 -0.233 3.727 3.960 0.001 0.000 0.227 38 G HA3 -0.233 3.727 3.960 0.001 0.000 0.227 38 G C 0.686 175.599 174.900 0.021 0.000 1.042 38 G CA 0.217 45.329 45.100 0.020 0.000 0.623 38 G HN 1.341 nan 8.290 nan 0.000 0.509 39 A N 0.708 123.542 122.820 0.023 0.000 2.582 39 A HA 0.532 4.852 4.320 0.001 0.000 0.248 39 A C 1.216 178.815 177.584 0.025 0.000 1.127 39 A CA 1.584 53.635 52.037 0.023 0.000 0.822 39 A CB -0.240 18.776 19.000 0.028 0.000 1.069 39 A HN 2.288 nan 8.150 nan 0.000 0.522 40 A N -0.569 122.265 122.820 0.022 0.000 2.340 40 A HA 0.572 4.893 4.320 0.001 0.000 0.268 40 A C 1.562 179.160 177.584 0.025 0.000 1.100 40 A CA 0.325 52.374 52.037 0.020 0.000 0.803 40 A CB -0.091 18.918 19.000 0.015 0.000 1.043 40 A HN 2.240 nan 8.150 nan 0.000 0.488 41 A N 1.660 124.493 122.820 0.022 0.000 1.929 41 A HA -0.237 4.083 4.320 0.001 0.000 0.221 41 A C 2.305 179.901 177.584 0.019 0.000 1.211 41 A CA 3.070 55.120 52.037 0.022 0.000 0.657 41 A CB -1.092 17.917 19.000 0.015 0.000 0.827 41 A HN 1.787 nan 8.150 nan 0.000 0.462 42 S N -1.269 114.438 115.700 0.012 0.000 2.524 42 S HA 0.190 4.660 4.470 0.001 0.000 0.216 42 S C 0.998 175.606 174.600 0.013 0.000 0.987 42 S CA 0.672 58.875 58.200 0.006 0.000 0.909 42 S CB -0.666 62.534 63.200 0.000 0.000 0.781 42 S HN 0.682 nan 8.310 nan 0.000 0.521 43 S N 3.890 119.602 115.700 0.020 0.000 2.571 43 S HA 0.062 4.533 4.470 0.001 0.000 0.298 43 S C -0.607 174.013 174.600 0.032 0.000 1.280 43 S CA -0.641 57.573 58.200 0.023 0.000 1.052 43 S CB 0.628 63.843 63.200 0.025 0.000 0.799 43 S HN 0.314 nan 8.310 nan 0.000 0.501 44 P HA -0.122 nan 4.420 nan 0.000 0.214 44 P C 0.278 177.612 177.300 0.056 0.000 1.163 44 P CA 1.328 64.450 63.100 0.036 0.000 0.889 44 P CB -0.164 31.551 31.700 0.024 0.000 0.790 45 D N -0.390 120.037 120.400 0.045 0.000 2.396 45 D HA 0.179 4.820 4.640 0.001 0.000 0.255 45 D C 1.289 177.629 176.300 0.066 0.000 1.224 45 D CA 0.305 54.334 54.000 0.048 0.000 0.894 45 D CB -0.598 40.217 40.800 0.024 0.000 0.939 45 D HN 0.221 nan 8.370 nan 0.000 0.506 46 A N -0.390 122.486 122.820 0.092 0.000 2.390 46 A HA 0.101 4.422 4.320 0.001 0.000 0.232 46 A C 0.368 178.067 177.584 0.192 0.000 1.233 46 A CA -0.056 52.046 52.037 0.109 0.000 0.907 46 A CB -0.017 19.035 19.000 0.086 0.000 0.967 46 A HN 0.294 nan 8.150 nan 0.000 0.512 47 H N -1.116 117.987 119.070 0.056 0.000 3.124 47 H HA 0.386 4.942 4.556 0.002 0.000 0.328 47 H C -2.042 173.337 175.328 0.086 0.000 1.478 47 H CA -0.291 55.800 56.048 0.073 0.000 1.627 47 H CB 0.713 30.507 29.762 0.053 0.000 2.050 47 H HN -0.071 nan 8.280 nan 0.000 0.641 48 V N 5.963 125.925 119.914 0.079 0.000 2.275 48 V HA 0.334 4.455 4.120 0.001 0.000 0.272 48 V C -2.323 173.861 176.094 0.150 0.000 1.028 48 V CA -1.595 60.772 62.300 0.112 0.000 0.810 48 V CB 0.854 32.733 31.823 0.093 0.000 1.043 48 V HN 0.610 nan 8.190 nan 0.000 0.453 49 P HA 0.397 nan 4.420 nan 0.000 0.282 49 P C -0.805 176.638 177.300 0.237 0.000 1.262 49 P CA -0.049 63.154 63.100 0.171 0.000 0.773 49 P CB 0.419 32.249 31.700 0.217 0.000 0.879 50 F N 1.917 121.873 119.950 0.010 0.000 2.620 50 F HA 0.875 5.401 4.527 -0.000 0.000 0.320 50 F C -1.136 174.618 175.800 -0.077 0.000 1.069 50 F CA -1.114 56.885 58.000 -0.002 0.000 0.953 50 F CB 0.713 39.724 39.000 0.018 0.000 1.322 50 F HN 0.216 nan 8.300 nan 0.000 0.479 51 c N 0.874 119.535 118.600 0.102 0.000 3.291 51 c HA 0.887 5.457 4.570 0.001 0.000 0.316 51 c C -1.389 172.838 174.090 0.227 0.000 1.391 51 c CA -1.019 55.263 56.329 -0.079 0.000 1.394 51 c CB 1.684 44.111 42.510 -0.138 0.000 1.744 51 c HN 0.945 nan 8.230 nan 0.000 0.461 52 F N -0.805 119.098 119.950 -0.078 0.000 2.654 52 F HA 0.641 5.167 4.527 -0.001 0.000 0.314 52 F C -0.114 175.603 175.800 -0.138 0.000 1.116 52 F CA -0.639 57.317 58.000 -0.073 0.000 1.017 52 F CB 0.129 39.123 39.000 -0.010 0.000 1.285 52 F HN 0.784 nan 8.300 nan 0.000 0.448 53 G N 2.289 111.070 108.800 -0.032 0.000 2.442 53 G HA2 0.423 4.383 3.960 0.001 0.000 0.249 53 G HA3 0.423 4.383 3.960 0.001 0.000 0.249 53 G C -1.294 173.578 174.900 -0.047 0.000 1.263 53 G CA -0.705 44.294 45.100 -0.168 0.000 0.846 53 G HN 0.934 nan 8.290 nan 0.000 0.555 54 K N 1.161 121.501 120.400 -0.100 0.000 2.244 54 K HA 0.274 4.595 4.320 0.001 0.000 0.260 54 K C -1.219 175.367 176.600 -0.024 0.000 0.951 54 K CA -0.786 55.477 56.287 -0.040 0.000 0.826 54 K CB 1.524 33.978 32.500 -0.077 0.000 1.108 54 K HN 0.395 nan 8.250 nan 0.000 0.433 55 D N 4.912 125.313 120.400 0.001 0.000 2.393 55 D HA 0.092 4.733 4.640 0.001 0.000 0.232 55 D C 0.815 177.119 176.300 0.008 0.000 1.192 55 D CA -0.150 53.855 54.000 0.008 0.000 0.882 55 D CB 0.658 41.465 40.800 0.013 0.000 1.038 55 D HN 0.574 nan 8.370 nan 0.000 0.499 56 L N 3.176 124.405 121.223 0.010 0.000 2.633 56 L HA -0.068 4.273 4.340 0.001 0.000 0.235 56 L C 2.007 178.882 176.870 0.010 0.000 1.163 56 L CA 0.571 55.416 54.840 0.008 0.000 0.859 56 L CB -0.106 41.960 42.059 0.011 0.000 0.973 56 L HN 0.322 nan 8.230 nan 0.000 0.451 57 K N 0.569 120.976 120.400 0.012 0.000 2.128 57 K HA -0.032 4.288 4.320 0.001 0.000 0.202 57 K C 1.222 177.827 176.600 0.009 0.000 1.050 57 K CA 0.144 56.438 56.287 0.011 0.000 0.966 57 K CB 0.263 32.770 32.500 0.013 0.000 0.759 57 K HN 0.066 nan 8.250 nan 0.000 0.454 58 R N 1.976 122.482 120.500 0.009 0.000 2.438 58 R HA 0.148 4.488 4.340 0.001 0.000 0.287 58 R C -2.416 173.889 176.300 0.008 0.000 1.077 58 R CA -1.431 54.674 56.100 0.008 0.000 1.034 58 R CB 0.550 30.856 30.300 0.009 0.000 0.993 58 R HN 0.017 nan 8.270 nan 0.000 0.459 59 P HA 0.384 nan 4.420 nan 0.000 0.282 59 P C -0.484 176.821 177.300 0.008 0.000 1.259 59 P CA 0.017 63.121 63.100 0.007 0.000 0.826 59 P CB 1.525 33.228 31.700 0.006 0.000 1.064 60 G N 0.796 109.602 108.800 0.009 0.000 2.712 60 G HA2 -0.076 3.885 3.960 0.001 0.000 0.683 60 G HA3 -0.076 3.885 3.960 0.001 0.000 0.683 60 G C -0.865 174.046 174.900 0.017 0.000 1.320 60 G CA -0.727 44.380 45.100 0.012 0.000 0.847 60 G HN 0.557 nan 8.290 nan 0.000 0.553 61 S N 0.337 116.050 115.700 0.021 0.000 2.499 61 S HA 0.675 5.145 4.470 0.001 0.000 0.279 61 S C 0.868 175.488 174.600 0.033 0.000 1.219 61 S CA 0.133 58.353 58.200 0.032 0.000 1.062 61 S CB 1.327 64.549 63.200 0.037 0.000 0.978 61 S HN 1.719 nan 8.310 nan 0.000 0.489 62 S N 3.443 119.171 115.700 0.047 0.000 2.589 62 S HA 0.213 4.684 4.470 0.001 0.000 0.265 62 S C -2.047 172.568 174.600 0.026 0.000 1.342 62 S CA -0.964 57.258 58.200 0.037 0.000 1.005 62 S CB -0.092 63.145 63.200 0.061 0.000 0.909 62 S HN 0.328 nan 8.310 nan 0.000 0.555 63 P HA -0.125 nan 4.420 nan 0.000 0.215 63 P C 1.763 179.041 177.300 -0.037 0.000 1.153 63 P CA 1.282 64.368 63.100 -0.022 0.000 0.853 63 P CB -0.028 31.648 31.700 -0.040 0.000 0.788 64 M N -0.740 118.816 119.600 -0.074 0.000 2.065 64 M HA -0.211 4.269 4.480 0.001 0.000 0.259 64 M C 2.017 178.308 176.300 -0.014 0.000 1.069 64 M CA 1.948 57.148 55.300 -0.167 0.000 1.110 64 M CB -1.595 30.740 32.600 -0.441 0.000 1.328 64 M HN 0.075 nan 8.290 nan 0.000 0.405 65 E N -0.261 120.011 120.200 0.119 0.000 2.085 65 E HA -0.162 4.188 4.350 0.001 0.000 0.194 65 E C 2.025 178.688 176.600 0.105 0.000 0.994 65 E CA 1.319 57.827 56.400 0.179 0.000 0.801 65 E CB -0.072 29.718 29.700 0.150 0.000 0.743 65 E HN 0.275 nan 8.360 nan 0.000 0.453 66 V N 0.987 120.938 119.914 0.061 0.000 2.626 66 V HA -0.238 3.883 4.120 0.001 0.000 0.252 66 V C 2.158 178.283 176.094 0.051 0.000 1.067 66 V CA 1.454 63.784 62.300 0.049 0.000 1.081 66 V CB -0.295 31.545 31.823 0.029 0.000 0.686 66 V HN 0.340 nan 8.190 nan 0.000 0.468 67 M N -0.560 119.062 119.600 0.037 0.000 2.134 67 M HA -0.086 4.395 4.480 0.001 0.000 0.262 67 M C 2.137 178.480 176.300 0.072 0.000 1.076 67 M CA 1.686 57.005 55.300 0.031 0.000 1.143 67 M CB -0.159 32.434 32.600 -0.011 0.000 1.346 67 M HN 0.357 nan 8.290 nan 0.000 0.421 68 L N 0.770 122.052 121.223 0.098 0.000 2.129 68 L HA -0.239 4.102 4.340 0.001 0.000 0.212 68 L C 2.416 179.410 176.870 0.206 0.000 1.087 68 L CA 1.910 56.849 54.840 0.164 0.000 0.757 68 L CB -0.794 41.415 42.059 0.250 0.000 0.896 68 L HN 0.312 nan 8.230 nan 0.000 0.434 69 R N -1.184 119.422 120.500 0.176 0.000 2.062 69 R HA -0.058 4.282 4.340 0.001 0.000 0.229 69 R C 2.162 178.570 176.300 0.180 0.000 1.128 69 R CA 1.160 57.383 56.100 0.204 0.000 0.960 69 R CB -0.284 30.096 30.300 0.134 0.000 0.855 69 R HN 0.495 nan 8.270 nan 0.000 0.432 70 A N 0.630 123.519 122.820 0.115 0.000 1.855 70 A HA -0.128 4.192 4.320 0.001 0.000 0.215 70 A C 2.194 179.823 177.584 0.075 0.000 1.191 70 A CA 1.732 53.814 52.037 0.074 0.000 0.613 70 A CB -0.831 18.197 19.000 0.047 0.000 0.829 70 A HN 0.329 nan 8.150 nan 0.000 0.442 71 V N -3.226 116.745 119.914 0.096 0.000 2.626 71 V HA -0.136 3.984 4.120 0.001 0.000 0.252 71 V C 2.171 178.350 176.094 0.142 0.000 1.067 71 V CA 2.085 64.440 62.300 0.092 0.000 1.081 71 V CB -1.045 30.826 31.823 0.080 0.000 0.686 71 V HN 0.467 nan 8.190 nan 0.000 0.468 72 F N 0.189 120.165 119.950 0.043 0.000 2.558 72 F HA 0.228 4.755 4.527 0.001 0.000 0.298 72 F C 2.009 177.831 175.800 0.036 0.000 1.119 72 F CA 1.179 59.209 58.000 0.050 0.000 1.451 72 F CB 0.019 39.059 39.000 0.066 0.000 1.091 72 F HN 0.048 nan 8.300 nan 0.000 0.563 73 M N -0.732 118.752 119.600 -0.193 0.000 2.466 73 M HA 0.045 4.526 4.480 0.001 0.000 0.265 73 M C 1.512 177.703 176.300 -0.182 0.000 1.122 73 M CA 0.703 55.824 55.300 -0.298 0.000 1.157 73 M CB -0.541 31.983 32.600 -0.126 0.000 1.352 73 M HN 0.119 nan 8.290 nan 0.000 0.464 74 Q N 0.109 119.857 119.800 -0.087 0.000 2.384 74 Q HA 0.095 4.436 4.340 0.001 0.000 0.207 74 Q C -0.078 175.900 176.000 -0.038 0.000 0.904 74 Q CA 0.247 56.019 55.803 -0.052 0.000 0.933 74 Q CB 0.505 29.230 28.738 -0.021 0.000 1.077 74 Q HN 0.398 nan 8.270 nan 0.000 0.522 75 Q N 1.031 120.813 119.800 -0.030 0.000 2.451 75 Q HA -0.159 4.181 4.340 0.001 0.000 0.334 75 Q C -0.815 175.195 176.000 0.017 0.000 1.462 75 Q CA 0.645 56.451 55.803 0.004 0.000 0.876 75 Q CB -0.940 27.788 28.738 -0.015 0.000 1.125 75 Q HN 0.284 nan 8.270 nan 0.000 0.358 76 R N 0.744 121.262 120.500 0.031 0.000 2.460 76 R HA 0.509 4.850 4.340 0.001 0.000 0.303 76 R C -2.332 173.983 176.300 0.025 0.000 0.968 76 R CA -2.089 54.024 56.100 0.022 0.000 0.889 76 R CB 1.026 31.337 30.300 0.019 0.000 1.123 76 R HN 0.011 nan 8.270 nan 0.000 0.455 77 P HA 0.119 nan 4.420 nan 0.000 0.267 77 P C -0.316 176.987 177.300 0.005 0.000 1.205 77 P CA 0.290 63.396 63.100 0.010 0.000 0.765 77 P CB 0.612 32.316 31.700 0.007 0.000 0.828 78 L N 3.434 124.655 121.223 -0.003 0.000 2.422 78 L HA 0.681 5.022 4.340 0.001 0.000 0.263 78 L C 0.441 177.305 176.870 -0.011 0.000 1.110 78 L CA -1.090 53.745 54.840 -0.009 0.000 1.065 78 L CB 1.061 43.102 42.059 -0.030 0.000 1.701 78 L HN 0.121 nan 8.230 nan 0.000 0.548 79 R N 0.722 121.223 120.500 0.002 0.000 2.605 79 R HA 0.511 4.851 4.340 0.001 0.000 0.291 79 R C -1.641 174.695 176.300 0.059 0.000 1.226 79 R CA -0.229 55.874 56.100 0.005 0.000 0.981 79 R CB 1.699 32.037 30.300 0.063 0.000 1.215 79 R HN 0.534 nan 8.270 nan 0.000 0.428 80 M N 3.196 122.780 119.600 -0.028 0.000 2.404 80 M HA 0.480 4.960 4.480 0.001 0.000 0.338 80 M C -0.918 175.402 176.300 0.033 0.000 1.150 80 M CA -0.630 54.680 55.300 0.017 0.000 1.016 80 M CB 1.354 33.864 32.600 -0.150 0.000 1.672 80 M HN 0.217 nan 8.290 nan 0.000 0.448 81 F N 3.386 123.266 119.950 -0.116 0.000 2.361 81 F HA 0.540 5.069 4.527 0.003 0.000 0.364 81 F C -0.344 175.407 175.800 -0.081 0.000 1.117 81 F CA -0.639 57.314 58.000 -0.078 0.000 1.071 81 F CB 0.513 39.476 39.000 -0.062 0.000 1.188 81 F HN 0.361 nan 8.300 nan 0.000 0.464 82 L N 2.252 123.495 121.223 0.033 0.000 2.352 82 L HA 0.877 5.218 4.340 0.001 0.000 0.269 82 L C 0.807 177.688 176.870 0.019 0.000 1.034 82 L CA -0.677 54.172 54.840 0.016 0.000 0.806 82 L CB 1.347 43.395 42.059 -0.019 0.000 1.244 82 L HN 0.806 nan 8.230 nan 0.000 0.447 83 G N 1.504 110.321 108.800 0.029 0.000 2.697 83 G HA2 -0.197 3.764 3.960 0.001 0.000 0.240 83 G HA3 -0.197 3.764 3.960 0.001 0.000 0.240 83 G C -2.099 172.823 174.900 0.037 0.000 1.346 83 G CA -0.087 45.025 45.100 0.019 0.000 0.887 83 G HN 0.556 nan 8.290 nan 0.000 0.569 84 P HA 0.066 nan 4.420 nan 0.000 0.224 84 P C 0.630 177.945 177.300 0.025 0.000 1.157 84 P CA 1.081 64.193 63.100 0.020 0.000 0.799 84 P CB 0.001 31.728 31.700 0.045 0.000 0.809 85 K N 0.963 121.385 120.400 0.038 0.000 2.180 85 K HA 0.204 4.524 4.320 0.001 0.000 0.251 85 K C 0.134 176.763 176.600 0.050 0.000 1.014 85 K CA 0.025 56.339 56.287 0.044 0.000 0.913 85 K CB 0.387 32.917 32.500 0.049 0.000 1.008 85 K HN 0.207 nan 8.250 nan 0.000 0.490 86 Q N 0.827 120.662 119.800 0.058 0.000 2.305 86 Q HA 0.371 4.712 4.340 0.001 0.000 0.271 86 Q C -0.844 175.205 176.000 0.082 0.000 1.046 86 Q CA -0.913 54.930 55.803 0.067 0.000 0.798 86 Q CB 1.754 30.526 28.738 0.058 0.000 1.286 86 Q HN 0.257 nan 8.270 nan 0.000 0.435 87 L N 0.687 121.964 121.223 0.089 0.000 2.492 87 L HA 0.613 4.954 4.340 0.001 0.000 0.263 87 L C 0.401 177.341 176.870 0.117 0.000 1.062 87 L CA -0.375 54.531 54.840 0.110 0.000 0.817 87 L CB 1.247 43.351 42.059 0.076 0.000 1.441 87 L HN 0.598 nan 8.230 nan 0.000 0.493 88 T N 1.134 115.769 114.554 0.135 0.000 2.797 88 T HA 0.511 4.862 4.350 0.001 0.000 0.279 88 T C -1.032 173.787 174.700 0.199 0.000 0.991 88 T CA -0.102 62.078 62.100 0.132 0.000 0.979 88 T CB 0.986 69.914 68.868 0.100 0.000 0.943 88 T HN 0.294 nan 8.240 nan 0.000 0.444 89 F N 3.092 123.036 119.950 -0.009 0.000 2.828 89 F HA 0.394 4.922 4.527 0.002 0.000 0.355 89 F C 0.033 175.820 175.800 -0.020 0.000 1.200 89 F CA -1.410 56.568 58.000 -0.037 0.000 1.062 89 F CB 0.340 39.289 39.000 -0.084 0.000 1.351 89 F HN 0.836 nan 8.300 nan 0.000 0.504 90 E N 3.642 123.661 120.200 -0.300 0.000 2.702 90 E HA -0.132 4.219 4.350 0.001 0.000 0.292 90 E C 1.010 177.513 176.600 -0.161 0.000 0.987 90 E CA 0.603 56.792 56.400 -0.351 0.000 0.887 90 E CB -1.442 27.902 29.700 -0.593 0.000 1.417 90 E HN 1.392 nan 8.360 nan 0.000 0.403 91 G N 0.352 109.107 108.800 -0.075 0.000 2.990 91 G HA2 -0.435 3.525 3.960 0.001 0.000 0.225 91 G HA3 -0.435 3.525 3.960 0.001 0.000 0.225 91 G C 0.379 175.268 174.900 -0.018 0.000 1.304 91 G CA 0.703 45.780 45.100 -0.039 0.000 0.816 91 G HN 0.340 nan 8.290 nan 0.000 0.528 92 K N 3.003 123.385 120.400 -0.030 0.000 2.219 92 K HA 0.489 4.810 4.320 0.001 0.000 0.258 92 K C -2.160 174.460 176.600 0.033 0.000 1.008 92 K CA -1.073 55.214 56.287 0.000 0.000 0.928 92 K CB 1.062 33.561 32.500 -0.002 0.000 0.983 92 K HN 0.367 nan 8.250 nan 0.000 0.484 93 P HA 0.138 nan 4.420 nan 0.000 0.277 93 P C -1.148 176.216 177.300 0.106 0.000 1.276 93 P CA -0.442 62.703 63.100 0.074 0.000 0.788 93 P CB 0.737 32.472 31.700 0.059 0.000 1.114 94 A N 0.146 123.035 122.820 0.115 0.000 2.555 94 A HA 0.479 4.800 4.320 0.001 0.000 0.297 94 A C -0.896 176.759 177.584 0.117 0.000 1.060 94 A CA -0.642 51.477 52.037 0.136 0.000 0.710 94 A CB 0.715 19.816 19.000 0.168 0.000 1.282 94 A HN 0.308 nan 8.150 nan 0.000 0.399 95 L N 1.523 122.822 121.223 0.127 0.000 2.439 95 L HA 0.289 4.629 4.340 0.001 0.000 0.269 95 L C 1.058 178.015 176.870 0.143 0.000 1.179 95 L CA 0.412 55.317 54.840 0.108 0.000 0.828 95 L CB 0.583 42.692 42.059 0.083 0.000 1.106 95 L HN 0.939 nan 8.230 nan 0.000 0.467 96 E N 2.471 122.736 120.200 0.109 0.000 2.166 96 E HA 0.104 4.454 4.350 0.001 0.000 0.279 96 E C -0.630 176.047 176.600 0.127 0.000 1.095 96 E CA -0.816 55.657 56.400 0.123 0.000 0.888 96 E CB 0.827 30.573 29.700 0.077 0.000 1.041 96 E HN 0.367 nan 8.360 nan 0.000 0.414 97 L N 6.494 127.834 121.223 0.195 0.000 2.455 97 L HA 0.049 4.389 4.340 0.001 0.000 0.272 97 L C 0.517 177.377 176.870 -0.015 0.000 1.174 97 L CA 0.762 55.636 54.840 0.057 0.000 0.869 97 L CB 0.577 42.653 42.059 0.028 0.000 1.130 97 L HN 0.702 nan 8.230 nan 0.000 0.474 98 I N 1.615 122.162 120.570 -0.037 0.000 4.225 98 I HA 0.491 4.662 4.170 0.001 0.000 0.327 98 I C 0.141 176.168 176.117 -0.150 0.000 1.422 98 I CA -0.505 60.751 61.300 -0.074 0.000 1.150 98 I CB 0.046 38.034 38.000 -0.020 0.000 1.192 98 I HN 0.709 nan 8.210 nan 0.000 0.440 99 R N 2.493 122.894 120.500 -0.165 0.000 3.112 99 R HA 0.550 4.891 4.340 0.001 0.000 0.271 99 R C -2.085 174.132 176.300 -0.138 0.000 1.008 99 R CA -0.493 55.458 56.100 -0.249 0.000 0.903 99 R CB 1.310 31.303 30.300 -0.511 0.000 1.267 99 R HN 0.387 nan 8.270 nan 0.000 0.514 100 M N 1.566 121.082 119.600 -0.139 0.000 2.365 100 M HA 0.580 5.061 4.480 0.001 0.000 0.288 100 M C -1.711 174.561 176.300 -0.046 0.000 1.152 100 M CA -1.057 54.212 55.300 -0.051 0.000 0.948 100 M CB 2.406 34.939 32.600 -0.111 0.000 1.729 100 M HN 0.161 nan 8.290 nan 0.000 0.487 101 V N 0.935 120.858 119.914 0.015 0.000 2.789 101 V HA 0.481 4.602 4.120 0.001 0.000 0.311 101 V C -0.334 175.768 176.094 0.014 0.000 1.073 101 V CA -0.561 61.743 62.300 0.007 0.000 0.921 101 V CB 2.050 33.893 31.823 0.033 0.000 1.009 101 V HN 1.007 nan 8.190 nan 0.000 0.426 102 E N 1.548 121.750 120.200 0.004 0.000 2.369 102 E HA 0.265 4.616 4.350 0.001 0.000 0.255 102 E C -0.993 175.613 176.600 0.010 0.000 1.172 102 E CA -0.422 55.982 56.400 0.005 0.000 0.932 102 E CB 1.007 30.708 29.700 0.002 0.000 1.040 102 E HN 0.783 nan 8.360 nan 0.000 0.454 103 c N 2.752 121.356 118.600 0.007 0.000 2.285 103 c HA 0.164 4.734 4.570 0.001 0.000 0.335 103 c C 1.649 175.742 174.090 0.005 0.000 1.267 103 c CA -0.254 56.080 56.329 0.007 0.000 1.762 103 c CB 0.037 42.549 42.510 0.004 0.000 2.365 103 c HN 0.812 nan 8.230 nan 0.000 0.527 104 S N 2.515 118.218 115.700 0.006 0.000 2.406 104 S HA 0.312 4.783 4.470 0.001 0.000 0.228 104 S C 0.869 175.471 174.600 0.003 0.000 1.020 104 S CA 0.740 58.942 58.200 0.004 0.000 0.965 104 S CB 0.032 63.235 63.200 0.004 0.000 0.798 104 S HN 1.240 nan 8.310 nan 0.000 0.488 105 G N 0.189 108.991 108.800 0.003 0.000 2.364 105 G HA2 0.297 4.258 3.960 0.001 0.000 0.286 105 G HA3 0.297 4.258 3.960 0.001 0.000 0.286 105 G C -0.273 174.628 174.900 0.001 0.000 1.241 105 G CA -0.350 44.751 45.100 0.002 0.000 0.887 105 G HN -0.051 nan 8.290 nan 0.000 0.484 106 K N 0.439 120.839 120.400 0.001 0.000 2.148 106 K HA -0.119 4.202 4.320 0.001 0.000 0.204 106 K C 2.810 179.409 176.600 -0.001 0.000 1.050 106 K CA 1.752 58.038 56.287 -0.001 0.000 0.942 106 K CB -0.138 32.362 32.500 -0.001 0.000 0.724 106 K HN 0.588 nan 8.250 nan 0.000 0.446 107 Q N 1.425 121.226 119.800 0.001 0.000 2.096 107 Q HA -0.227 4.113 4.340 0.001 0.000 0.208 107 Q C 1.135 177.136 176.000 0.002 0.000 0.993 107 Q CA 2.091 57.895 55.803 0.002 0.000 0.862 107 Q CB -0.506 28.234 28.738 0.003 0.000 0.915 107 Q HN 0.492 nan 8.270 nan 0.000 0.416 108 D N -0.971 119.431 120.400 0.004 0.000 2.423 108 D HA 0.079 4.719 4.640 0.001 0.000 0.208 108 D C 0.026 176.326 176.300 0.001 0.000 1.068 108 D CA -0.180 53.824 54.000 0.006 0.000 0.860 108 D CB -0.061 40.747 40.800 0.013 0.000 0.992 108 D HN 0.135 nan 8.370 nan 0.000 0.504 109 c N 2.345 120.944 118.600 -0.002 0.000 2.534 109 c HA 0.505 5.075 4.570 0.001 0.000 0.309 109 c C -2.559 171.527 174.090 -0.008 0.000 1.072 109 c CA -1.086 55.238 56.329 -0.008 0.000 1.441 109 c CB 1.152 43.659 42.510 -0.005 0.000 1.906 109 c HN 0.171 nan 8.230 nan 0.000 0.429 110 P HA 0.000 nan 4.420 nan 0.000 0.216 110 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 110 P CB 0.000 31.693 31.700 -0.011 0.000 0.726