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 3bia_1_X DATA FIRST_RESID 3 DATA SEQUENCE EDTIIGFLGQ PVTLPcHYLS WSQSRNSMcW GKGScPNSKc NAELLRTDGT DATA SEQUENCE RIISRKSTKY TLLGKVQFGE VSLTISNTNR GDSGVYccRI EVPGWFNDVK DATA SEQUENCE KNVRLELRRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.628 176.600 0.046 0.000 1.382 3 E CA 0.000 56.426 56.400 0.044 0.000 0.976 3 E CB 0.000 29.730 29.700 0.050 0.000 0.812 4 D N 1.832 122.265 120.400 0.055 0.000 2.345 4 D HA 0.227 4.889 4.640 0.036 0.000 0.247 4 D C -0.436 175.899 176.300 0.060 0.000 1.108 4 D CA 0.424 54.457 54.000 0.055 0.000 0.894 4 D CB 1.248 42.086 40.800 0.062 0.000 1.203 4 D HN 0.151 nan 8.370 nan 0.000 0.430 5 T N 2.340 116.920 114.554 0.044 0.000 2.807 5 T HA 0.437 4.808 4.350 0.036 0.000 0.279 5 T C 0.150 174.862 174.700 0.020 0.000 0.993 5 T CA -0.722 61.401 62.100 0.038 0.000 0.970 5 T CB 1.170 70.054 68.868 0.027 0.000 0.950 5 T HN 0.113 nan 8.240 nan 0.000 0.441 6 I N 4.119 124.697 120.570 0.014 0.000 2.377 6 I HA 0.431 4.623 4.170 0.036 0.000 0.293 6 I C -0.321 175.771 176.117 -0.043 0.000 0.987 6 I CA -1.101 60.187 61.300 -0.020 0.000 1.185 6 I CB 1.537 39.518 38.000 -0.032 0.000 1.341 6 I HN 0.505 nan 8.210 nan 0.000 0.455 7 I N 4.814 125.336 120.570 -0.079 0.000 2.377 7 I HA 0.677 4.869 4.170 0.036 0.000 0.293 7 I C 0.564 176.562 176.117 -0.199 0.000 0.987 7 I CA -0.229 60.995 61.300 -0.126 0.000 1.185 7 I CB 1.147 39.062 38.000 -0.142 0.000 1.341 7 I HN 0.626 nan 8.210 nan 0.000 0.455 8 G N 4.595 113.267 108.800 -0.215 0.000 2.949 8 G HA2 0.724 4.706 3.960 0.036 0.000 0.285 8 G HA3 0.724 4.706 3.960 0.036 0.000 0.285 8 G C -1.739 172.983 174.900 -0.297 0.000 1.395 8 G CA -0.413 44.529 45.100 -0.263 0.000 0.901 8 G HN 0.190 nan 8.290 nan 0.000 0.519 9 F N -0.149 119.790 119.950 -0.017 0.000 2.421 9 F HA 0.489 5.017 4.527 0.002 0.000 0.337 9 F C 0.308 176.098 175.800 -0.016 0.000 1.105 9 F CA -1.009 56.983 58.000 -0.014 0.000 1.049 9 F CB 1.698 40.689 39.000 -0.015 0.000 1.139 9 F HN 0.029 nan 8.300 nan 0.000 0.479 10 L N 2.558 123.908 121.223 0.212 0.000 2.525 10 L HA 0.234 4.595 4.340 0.036 0.000 0.278 10 L C 1.275 178.193 176.870 0.080 0.000 1.218 10 L CA 0.914 55.819 54.840 0.107 0.000 0.878 10 L CB -0.401 41.707 42.059 0.082 0.000 1.127 10 L HN 0.893 nan 8.230 nan 0.000 0.492 11 G N 1.750 110.575 108.800 0.041 0.000 2.179 11 G HA2 -0.214 3.768 3.960 0.036 0.000 0.260 11 G HA3 -0.214 3.768 3.960 0.036 0.000 0.260 11 G C 0.449 175.359 174.900 0.016 0.000 0.977 11 G CA -0.017 45.092 45.100 0.015 0.000 0.641 11 G HN 0.518 nan 8.290 nan 0.000 0.533 12 Q N 0.331 120.159 119.800 0.047 0.000 2.351 12 Q HA 0.550 4.911 4.340 0.036 0.000 0.273 12 Q C -2.429 173.577 176.000 0.011 0.000 1.077 12 Q CA -1.738 54.092 55.803 0.045 0.000 0.843 12 Q CB 2.691 31.502 28.738 0.123 0.000 1.367 12 Q HN 0.294 nan 8.270 nan 0.000 0.449 13 P HA 0.219 nan 4.420 nan 0.000 0.276 13 P C -0.654 176.612 177.300 -0.057 0.000 1.252 13 P CA -0.321 62.747 63.100 -0.054 0.000 0.802 13 P CB 0.973 32.636 31.700 -0.061 0.000 1.035 14 V N -2.667 117.187 119.914 -0.099 0.000 3.040 14 V HA 0.737 4.879 4.120 0.036 0.000 0.312 14 V C -0.581 175.423 176.094 -0.151 0.000 1.115 14 V CA -0.634 61.596 62.300 -0.116 0.000 0.998 14 V CB 1.720 33.464 31.823 -0.131 0.000 1.042 14 V HN 0.459 nan 8.190 nan 0.000 0.433 15 T N 4.605 119.077 114.554 -0.137 0.000 2.791 15 T HA 0.603 4.975 4.350 0.036 0.000 0.288 15 T C -0.371 174.236 174.700 -0.156 0.000 0.999 15 T CA -0.267 61.741 62.100 -0.153 0.000 0.952 15 T CB 0.852 69.664 68.868 -0.093 0.000 0.938 15 T HN 0.658 nan 8.240 nan 0.000 0.444 16 L N 6.222 127.289 121.223 -0.260 0.000 2.265 16 L HA 0.391 4.753 4.340 0.036 0.000 0.288 16 L C -2.059 174.825 176.870 0.022 0.000 1.058 16 L CA -2.206 52.520 54.840 -0.189 0.000 0.809 16 L CB 0.678 42.465 42.059 -0.454 0.000 1.179 16 L HN 0.303 nan 8.230 nan 0.000 0.429 17 P HA 0.182 nan 4.420 nan 0.000 0.280 17 P C -0.837 176.661 177.300 0.331 0.000 1.244 17 P CA -0.406 62.821 63.100 0.211 0.000 0.784 17 P CB 1.541 33.333 31.700 0.153 0.000 0.913 18 c N 4.207 123.012 118.600 0.342 0.000 3.046 18 c HA 0.647 5.239 4.570 0.036 0.000 0.388 18 c C -1.481 172.769 174.090 0.267 0.000 1.041 18 c CA -0.176 56.304 56.329 0.252 0.000 1.241 18 c CB 0.032 42.676 42.510 0.224 0.000 1.638 18 c HN 0.972 nan 8.230 nan 0.000 0.539 19 H N 1.842 121.000 119.070 0.147 0.000 3.046 19 H HA 0.662 5.239 4.556 0.035 0.000 0.361 19 H C -1.936 173.544 175.328 0.252 0.000 1.235 19 H CA -0.722 55.421 56.048 0.158 0.000 1.146 19 H CB 1.125 30.951 29.762 0.106 0.000 1.859 19 H HN 0.597 nan 8.280 nan 0.000 0.548 20 Y N 3.843 124.275 120.300 0.221 0.000 2.402 20 Y HA 0.306 4.878 4.550 0.036 0.000 0.325 20 Y C -0.383 175.701 175.900 0.307 0.000 1.009 20 Y CA -1.155 57.080 58.100 0.225 0.000 1.278 20 Y CB 0.795 39.457 38.460 0.337 0.000 1.105 20 Y HN 0.751 nan 8.280 nan 0.000 0.476 21 L N 2.990 124.208 121.223 -0.008 0.000 2.042 21 L HA -0.172 4.190 4.340 0.036 0.000 0.210 21 L C 2.097 178.936 176.870 -0.053 0.000 1.076 21 L CA 2.376 57.228 54.840 0.020 0.000 0.749 21 L CB -0.946 41.122 42.059 0.016 0.000 0.893 21 L HN 0.766 nan 8.230 nan 0.000 0.432 22 S N -2.020 113.470 115.700 -0.350 0.000 2.743 22 S HA -0.072 4.420 4.470 0.036 0.000 0.230 22 S C 0.498 175.130 174.600 0.054 0.000 0.950 22 S CA -0.697 57.393 58.200 -0.184 0.000 0.976 22 S CB -0.841 62.206 63.200 -0.256 0.000 0.779 22 S HN 0.353 nan 8.310 nan 0.000 0.487 23 W N 3.064 124.407 121.300 0.071 0.000 2.409 23 W HA 0.200 4.882 4.660 0.037 0.000 0.338 23 W C -0.144 176.453 176.519 0.130 0.000 1.273 23 W CA 0.471 57.981 57.345 0.275 0.000 1.299 23 W CB 0.267 29.874 29.460 0.244 0.000 1.192 23 W HN 0.343 nan 8.180 nan 0.000 0.565 24 S N 4.622 120.186 115.700 -0.227 0.000 2.502 24 S HA 0.217 4.709 4.470 0.036 0.000 0.304 24 S C 0.625 175.082 174.600 -0.238 0.000 1.097 24 S CA -0.545 57.579 58.200 -0.128 0.000 1.045 24 S CB 1.729 64.860 63.200 -0.116 0.000 1.019 24 S HN 0.606 nan 8.310 nan 0.000 0.481 25 Q N 2.274 122.089 119.800 0.024 0.000 2.224 25 Q HA -0.058 4.304 4.340 0.036 0.000 0.203 25 Q C 1.832 177.822 176.000 -0.018 0.000 0.970 25 Q CA 1.550 57.404 55.803 0.085 0.000 0.865 25 Q CB -0.054 28.737 28.738 0.088 0.000 0.922 25 Q HN 0.892 nan 8.270 nan 0.000 0.445 26 S N -0.513 115.152 115.700 -0.057 0.000 2.503 26 S HA 0.112 4.603 4.470 0.036 0.000 0.217 26 S C 1.639 176.171 174.600 -0.113 0.000 0.999 26 S CA -0.094 58.066 58.200 -0.065 0.000 0.914 26 S CB 0.286 63.460 63.200 -0.044 0.000 0.782 26 S HN 0.229 nan 8.310 nan 0.000 0.520 27 R N 0.562 120.955 120.500 -0.179 0.000 2.225 27 R HA 0.332 4.694 4.340 0.036 0.000 0.194 27 R C -0.250 175.850 176.300 -0.333 0.000 0.949 27 R CA 0.163 56.134 56.100 -0.214 0.000 1.088 27 R CB 0.034 30.228 30.300 -0.177 0.000 1.106 27 R HN 0.372 nan 8.270 nan 0.000 0.566 28 N N 0.657 119.032 118.700 -0.543 0.000 2.492 28 N HA 0.257 5.019 4.740 0.036 0.000 0.289 28 N C -0.907 174.188 175.510 -0.692 0.000 1.133 28 N CA -0.305 52.233 53.050 -0.854 0.000 0.961 28 N CB 1.678 39.191 38.487 -1.623 0.000 1.186 28 N HN 0.017 nan 8.380 nan 0.000 0.493 29 S N -0.207 115.167 115.700 -0.544 0.000 2.625 29 S HA 0.807 5.299 4.470 0.036 0.000 0.271 29 S C -1.146 173.446 174.600 -0.014 0.000 1.161 29 S CA -0.943 57.184 58.200 -0.121 0.000 0.820 29 S CB 1.516 64.662 63.200 -0.088 0.000 1.137 29 S HN 0.578 nan 8.310 nan 0.000 0.470 30 M N -0.277 119.423 119.600 0.168 0.000 2.644 30 M HA 0.892 5.394 4.480 0.036 0.000 0.273 30 M C -1.181 175.137 176.300 0.031 0.000 1.253 30 M CA -0.643 54.707 55.300 0.084 0.000 0.852 30 M CB 1.143 33.863 32.600 0.201 0.000 1.708 30 M HN 1.385 nan 8.290 nan 0.000 0.471 31 c N -1.546 117.017 118.600 -0.062 0.000 3.090 31 c HA 0.951 5.543 4.570 0.036 0.000 0.305 31 c C -1.885 172.129 174.090 -0.127 0.000 1.292 31 c CA -0.651 55.663 56.329 -0.026 0.000 1.482 31 c CB 0.693 43.191 42.510 -0.019 0.000 1.897 31 c HN 0.987 nan 8.230 nan 0.000 0.469 32 W N 0.829 122.130 121.300 0.002 0.000 2.573 32 W HA 0.655 5.337 4.660 0.037 0.000 0.326 32 W C 0.432 176.946 176.519 -0.008 0.000 1.049 32 W CA 0.509 57.863 57.345 0.014 0.000 1.220 32 W CB 2.500 31.970 29.460 0.015 0.000 1.373 32 W HN 1.236 nan 8.180 nan 0.000 0.507 33 G N 1.582 110.543 108.800 0.267 0.000 2.725 33 G HA2 0.580 4.562 3.960 0.036 0.000 0.288 33 G HA3 0.580 4.562 3.960 0.036 0.000 0.288 33 G C -1.510 173.476 174.900 0.142 0.000 1.399 33 G CA -1.130 44.054 45.100 0.140 0.000 0.859 33 G HN 0.248 nan 8.290 nan 0.000 0.479 34 K N -0.033 120.360 120.400 -0.012 0.000 2.174 34 K HA 0.582 4.924 4.320 0.036 0.000 0.275 34 K C 0.518 177.048 176.600 -0.117 0.000 1.015 34 K CA 0.599 56.779 56.287 -0.178 0.000 0.933 34 K CB 1.370 33.745 32.500 -0.208 0.000 1.025 34 K HN 1.385 nan 8.250 nan 0.000 0.463 35 G N 1.320 110.028 108.800 -0.153 0.000 2.795 35 G HA2 -0.221 3.761 3.960 0.036 0.000 0.664 35 G HA3 -0.221 3.761 3.960 0.036 0.000 0.664 35 G C -0.509 174.377 174.900 -0.023 0.000 1.381 35 G CA -0.944 44.111 45.100 -0.075 0.000 0.853 35 G HN 0.488 nan 8.290 nan 0.000 0.545 36 S N -0.839 114.855 115.700 -0.011 0.000 2.563 36 S HA 0.258 4.749 4.470 0.036 0.000 0.284 36 S C 1.123 175.721 174.600 -0.003 0.000 1.331 36 S CA 0.288 58.490 58.200 0.003 0.000 1.047 36 S CB 0.376 63.577 63.200 0.003 0.000 0.859 36 S HN 1.044 nan 8.310 nan 0.000 0.514 37 c N 5.845 124.441 118.600 -0.007 0.000 2.592 37 c HA 0.216 4.807 4.570 0.036 0.000 0.408 37 c C -0.744 173.339 174.090 -0.011 0.000 1.436 37 c CA -1.004 55.312 56.329 -0.022 0.000 1.595 37 c CB -1.099 41.387 42.510 -0.041 0.000 2.487 37 c HN 0.653 nan 8.230 nan 0.000 0.610 38 P HA 0.195 nan 4.420 nan 0.000 0.302 38 P C 0.437 177.745 177.300 0.013 0.000 1.307 38 P CA -0.325 62.776 63.100 0.002 0.000 0.754 38 P CB 0.610 32.310 31.700 -0.001 0.000 1.298 39 N N -1.109 117.611 118.700 0.032 0.000 2.094 39 N HA -0.095 4.667 4.740 0.036 0.000 0.191 39 N C 0.509 176.051 175.510 0.054 0.000 1.023 39 N CA 1.274 54.363 53.050 0.066 0.000 0.857 39 N CB -0.112 38.428 38.487 0.087 0.000 1.013 39 N HN 0.513 nan 8.380 nan 0.000 0.426 40 S N -0.844 114.866 115.700 0.016 0.000 2.556 40 S HA 0.468 4.960 4.470 0.036 0.000 0.271 40 S C -0.635 173.938 174.600 -0.045 0.000 1.135 40 S CA -1.121 57.063 58.200 -0.028 0.000 0.858 40 S CB 3.196 66.377 63.200 -0.031 0.000 1.114 40 S HN 0.204 nan 8.310 nan 0.000 0.468 41 K N -0.581 119.772 120.400 -0.078 0.000 1.782 41 K HA -0.212 4.129 4.320 0.036 0.000 0.503 41 K C -0.783 175.782 176.600 -0.058 0.000 1.802 41 K CA 0.959 57.202 56.287 -0.073 0.000 0.860 41 K CB -1.634 30.831 32.500 -0.058 0.000 1.373 41 K HN 0.851 nan 8.250 nan 0.000 0.711 42 c N 1.395 119.970 118.600 -0.043 0.000 2.408 42 c HA 0.364 4.956 4.570 0.036 0.000 0.321 42 c C -0.001 174.079 174.090 -0.017 0.000 1.245 42 c CA -1.017 55.295 56.329 -0.028 0.000 1.523 42 c CB 0.793 43.294 42.510 -0.015 0.000 2.178 42 c HN 0.423 nan 8.230 nan 0.000 0.488 43 N N 1.427 120.119 118.700 -0.014 0.000 2.482 43 N HA 0.386 5.148 4.740 0.036 0.000 0.260 43 N C 0.503 176.004 175.510 -0.015 0.000 1.236 43 N CA 0.667 53.709 53.050 -0.014 0.000 0.938 43 N CB 0.506 38.984 38.487 -0.016 0.000 1.128 43 N HN 1.052 nan 8.380 nan 0.000 0.448 44 A N 0.420 123.229 122.820 -0.018 0.000 2.415 44 A HA -0.254 4.088 4.320 0.036 0.000 0.292 44 A C 0.504 178.070 177.584 -0.030 0.000 1.452 44 A CA 0.854 52.877 52.037 -0.025 0.000 0.750 44 A CB -1.871 17.108 19.000 -0.035 0.000 1.099 44 A HN 0.729 nan 8.150 nan 0.000 0.391 45 E N -0.568 119.619 120.200 -0.022 0.000 2.415 45 E HA 0.313 4.685 4.350 0.036 0.000 0.263 45 E C 0.913 177.473 176.600 -0.066 0.000 0.995 45 E CA -0.071 56.319 56.400 -0.017 0.000 0.915 45 E CB 0.201 29.897 29.700 -0.006 0.000 0.951 45 E HN 0.614 nan 8.360 nan 0.000 0.449 46 L N 4.301 125.464 121.223 -0.100 0.000 2.500 46 L HA 0.328 4.690 4.340 0.036 0.000 0.219 46 L C 0.405 177.163 176.870 -0.186 0.000 1.057 46 L CA 0.025 54.662 54.840 -0.339 0.000 0.854 46 L CB 0.390 42.046 42.059 -0.671 0.000 1.078 46 L HN 0.504 nan 8.230 nan 0.000 0.480 47 L N -0.259 120.965 121.223 0.001 0.000 2.591 47 L HA 0.482 4.844 4.340 0.036 0.000 0.257 47 L C -1.353 175.590 176.870 0.122 0.000 0.935 47 L CA -0.530 54.361 54.840 0.085 0.000 0.873 47 L CB 2.333 44.473 42.059 0.136 0.000 1.397 47 L HN -0.024 nan 8.230 nan 0.000 0.414 48 R N 1.682 122.239 120.500 0.095 0.000 2.651 48 R HA 0.750 5.112 4.340 0.036 0.000 0.278 48 R C -1.389 174.964 176.300 0.088 0.000 1.010 48 R CA -0.054 56.095 56.100 0.083 0.000 0.896 48 R CB 2.139 32.466 30.300 0.044 0.000 1.211 48 R HN 0.728 nan 8.270 nan 0.000 0.456 49 T N -0.518 114.101 114.554 0.108 0.000 2.950 49 T HA 0.423 4.795 4.350 0.036 0.000 0.288 49 T C -0.008 174.767 174.700 0.125 0.000 1.035 49 T CA -0.754 61.419 62.100 0.122 0.000 1.028 49 T CB 1.567 70.530 68.868 0.158 0.000 1.109 49 T HN 0.649 nan 8.240 nan 0.000 0.514 50 D N 0.607 121.079 120.400 0.119 0.000 2.446 50 D HA 0.337 4.999 4.640 0.036 0.000 0.288 50 D C 1.831 178.270 176.300 0.232 0.000 1.195 50 D CA 0.034 54.099 54.000 0.110 0.000 1.095 50 D CB -0.607 40.228 40.800 0.058 0.000 1.153 50 D HN 0.714 nan 8.370 nan 0.000 0.568 51 G N -2.059 106.850 108.800 0.181 0.000 2.534 51 G HA2 -0.052 3.930 3.960 0.036 0.000 0.217 51 G HA3 -0.052 3.930 3.960 0.036 0.000 0.217 51 G C 1.058 176.205 174.900 0.411 0.000 1.128 51 G CA 1.042 46.335 45.100 0.320 0.000 0.784 51 G HN 0.501 nan 8.290 nan 0.000 0.542 52 T N -1.736 112.936 114.554 0.197 0.000 3.010 52 T HA 0.314 4.686 4.350 0.036 0.000 0.252 52 T C 0.723 175.440 174.700 0.029 0.000 0.963 52 T CA -0.181 61.968 62.100 0.082 0.000 0.952 52 T CB 0.899 69.793 68.868 0.044 0.000 1.182 52 T HN 0.202 nan 8.240 nan 0.000 0.495 53 R N 0.326 120.857 120.500 0.051 0.000 2.710 53 R HA 0.527 4.889 4.340 0.036 0.000 0.270 53 R C -1.581 174.747 176.300 0.046 0.000 1.021 53 R CA -0.789 55.329 56.100 0.029 0.000 0.889 53 R CB 1.359 31.674 30.300 0.025 0.000 1.243 53 R HN 0.086 nan 8.270 nan 0.000 0.464 54 I N 4.858 125.451 120.570 0.038 0.000 2.662 54 I HA -0.028 4.163 4.170 0.036 0.000 0.285 54 I C 1.476 177.620 176.117 0.044 0.000 1.161 54 I CA 0.604 61.934 61.300 0.050 0.000 1.415 54 I CB 0.518 38.547 38.000 0.048 0.000 1.385 54 I HN 0.594 nan 8.210 nan 0.000 0.552 55 I N 1.621 122.219 120.570 0.047 0.000 4.181 55 I HA 0.347 4.538 4.170 0.036 0.000 0.331 55 I C 0.603 176.740 176.117 0.034 0.000 1.312 55 I CA 0.041 61.362 61.300 0.036 0.000 1.146 55 I CB 0.585 38.604 38.000 0.032 0.000 1.074 55 I HN 0.479 nan 8.210 nan 0.000 0.402 56 S N 0.832 116.557 115.700 0.041 0.000 2.547 56 S HA 0.659 5.151 4.470 0.036 0.000 0.270 56 S C -1.272 173.357 174.600 0.049 0.000 1.150 56 S CA -0.652 57.571 58.200 0.038 0.000 0.850 56 S CB 2.022 65.239 63.200 0.029 0.000 1.118 56 S HN 0.398 nan 8.310 nan 0.000 0.461 57 R N 2.121 122.651 120.500 0.050 0.000 2.579 57 R HA 0.316 4.678 4.340 0.036 0.000 0.260 57 R C 0.384 176.726 176.300 0.070 0.000 1.103 57 R CA -0.578 55.564 56.100 0.070 0.000 0.942 57 R CB 1.299 31.651 30.300 0.088 0.000 1.251 57 R HN 0.754 nan 8.270 nan 0.000 0.450 58 K N 0.916 121.357 120.400 0.067 0.000 2.057 58 K HA -0.052 4.289 4.320 0.036 0.000 0.207 58 K C 0.107 176.794 176.600 0.146 0.000 1.049 58 K CA 1.942 58.279 56.287 0.084 0.000 0.931 58 K CB 0.079 32.601 32.500 0.038 0.000 0.714 58 K HN 0.614 nan 8.250 nan 0.000 0.440 59 S N -2.754 113.081 115.700 0.224 0.000 2.655 59 S HA 0.038 4.529 4.470 0.036 0.000 0.266 59 S C 0.474 175.150 174.600 0.126 0.000 1.149 59 S CA -0.268 58.021 58.200 0.148 0.000 0.818 59 S CB 0.963 64.237 63.200 0.124 0.000 1.130 59 S HN 0.179 nan 8.310 nan 0.000 0.476 60 T N -1.641 112.941 114.554 0.046 0.000 3.163 60 T HA 0.074 4.446 4.350 0.036 0.000 0.260 60 T C 1.244 175.908 174.700 -0.061 0.000 1.156 60 T CA 1.115 63.219 62.100 0.007 0.000 1.072 60 T CB -0.495 68.369 68.868 -0.005 0.000 0.937 60 T HN 0.703 nan 8.240 nan 0.000 0.528 61 K N 0.102 120.420 120.400 -0.136 0.000 2.283 61 K HA -0.017 4.325 4.320 0.036 0.000 0.202 61 K C -0.620 175.640 176.600 -0.567 0.000 1.048 61 K CA 0.571 56.630 56.287 -0.379 0.000 0.948 61 K CB 0.012 32.192 32.500 -0.534 0.000 0.742 61 K HN 0.489 nan 8.250 nan 0.000 0.458 62 Y N -0.435 119.844 120.300 -0.036 0.000 2.352 62 Y HA 0.370 4.942 4.550 0.036 0.000 0.339 62 Y C 0.168 176.034 175.900 -0.056 0.000 0.992 62 Y CA -0.644 57.419 58.100 -0.062 0.000 1.100 62 Y CB 2.254 40.690 38.460 -0.040 0.000 1.192 62 Y HN -0.220 nan 8.280 nan 0.000 0.458 63 T N 2.710 117.291 114.554 0.045 0.000 2.792 63 T HA 0.626 4.998 4.350 0.036 0.000 0.303 63 T C -2.194 172.497 174.700 -0.015 0.000 1.310 63 T CA -0.562 61.547 62.100 0.016 0.000 1.007 63 T CB 0.905 69.767 68.868 -0.010 0.000 1.335 63 T HN 0.294 nan 8.240 nan 0.000 0.504 64 L N 3.430 124.654 121.223 0.001 0.000 2.319 64 L HA 0.541 4.903 4.340 0.036 0.000 0.281 64 L C 0.832 177.696 176.870 -0.010 0.000 1.005 64 L CA -0.058 54.781 54.840 -0.001 0.000 0.828 64 L CB 1.251 43.325 42.059 0.025 0.000 1.227 64 L HN 0.688 nan 8.230 nan 0.000 0.415 65 L N 2.092 123.304 121.223 -0.018 0.000 2.375 65 L HA 0.212 4.574 4.340 0.036 0.000 0.215 65 L C 1.422 178.287 176.870 -0.008 0.000 1.108 65 L CA 0.280 55.110 54.840 -0.016 0.000 0.830 65 L CB -0.229 41.815 42.059 -0.025 0.000 0.959 65 L HN 0.729 nan 8.230 nan 0.000 0.457 66 G N -0.028 108.769 108.800 -0.005 0.000 2.563 66 G HA2 0.181 4.163 3.960 0.036 0.000 0.283 66 G HA3 0.181 4.163 3.960 0.036 0.000 0.283 66 G C -0.346 174.554 174.900 0.001 0.000 1.309 66 G CA -0.523 44.578 45.100 0.001 0.000 1.022 66 G HN -0.014 nan 8.290 nan 0.000 0.501 67 K N 0.294 120.713 120.400 0.032 0.000 2.267 67 K HA 0.223 4.565 4.320 0.036 0.000 0.282 67 K C 1.269 177.814 176.600 -0.091 0.000 1.078 67 K CA -0.467 55.845 56.287 0.042 0.000 0.903 67 K CB 1.669 34.320 32.500 0.252 0.000 1.111 67 K HN 0.174 nan 8.250 nan 0.000 0.475 68 V N 3.287 123.084 119.914 -0.196 0.000 2.332 68 V HA -0.319 3.822 4.120 0.036 0.000 0.248 68 V C 2.562 178.213 176.094 -0.738 0.000 1.055 68 V CA 1.870 63.909 62.300 -0.435 0.000 1.038 68 V CB -0.554 31.113 31.823 -0.259 0.000 0.651 68 V HN 0.823 nan 8.190 nan 0.000 0.450 69 Q N -0.550 118.985 119.800 -0.442 0.000 2.364 69 Q HA -0.166 4.195 4.340 0.036 0.000 0.209 69 Q C 1.583 177.283 176.000 -0.501 0.000 0.977 69 Q CA 1.853 57.410 55.803 -0.410 0.000 0.885 69 Q CB -0.384 28.112 28.738 -0.402 0.000 0.941 69 Q HN 0.639 nan 8.270 nan 0.000 0.464 70 F N 0.318 120.153 119.950 -0.192 0.000 2.641 70 F HA 0.395 4.944 4.527 0.036 0.000 0.302 70 F C 1.312 177.050 175.800 -0.103 0.000 1.098 70 F CA 0.121 58.077 58.000 -0.074 0.000 1.318 70 F CB 0.832 39.805 39.000 -0.045 0.000 1.035 70 F HN 0.230 nan 8.300 nan 0.000 0.551 71 G N 1.042 109.649 108.800 -0.322 0.000 2.153 71 G HA2 -0.322 3.659 3.960 0.036 0.000 0.252 71 G HA3 -0.322 3.659 3.960 0.036 0.000 0.252 71 G C -0.038 174.833 174.900 -0.047 0.000 0.994 71 G CA -0.203 44.773 45.100 -0.206 0.000 0.698 71 G HN 0.483 nan 8.290 nan 0.000 0.521 72 E N 0.253 120.402 120.200 -0.085 0.000 1.861 72 E HA 0.384 4.755 4.350 0.036 0.000 0.263 72 E C 1.044 177.635 176.600 -0.015 0.000 1.137 72 E CA 0.112 56.519 56.400 0.012 0.000 0.944 72 E CB 0.766 30.478 29.700 0.019 0.000 1.092 72 E HN 0.683 nan 8.360 nan 0.000 0.420 73 V N -0.652 119.294 119.914 0.055 0.000 3.006 73 V HA 0.221 4.363 4.120 0.036 0.000 0.357 73 V C 0.274 176.575 176.094 0.346 0.000 1.377 73 V CA -0.728 61.636 62.300 0.107 0.000 1.198 73 V CB 0.347 32.179 31.823 0.015 0.000 1.216 73 V HN 0.196 nan 8.190 nan 0.000 0.520 74 S N 2.315 118.167 115.700 0.254 0.000 2.549 74 S HA 0.475 4.967 4.470 0.036 0.000 0.286 74 S C -0.286 174.333 174.600 0.032 0.000 1.314 74 S CA -0.016 58.329 58.200 0.242 0.000 1.062 74 S CB 1.259 64.531 63.200 0.120 0.000 0.865 74 S HN 0.575 nan 8.310 nan 0.000 0.498 75 L N 4.387 125.408 121.223 -0.336 0.000 2.290 75 L HA 0.355 4.716 4.340 0.036 0.000 0.284 75 L C 0.047 176.652 176.870 -0.441 0.000 1.078 75 L CA 0.457 54.874 54.840 -0.705 0.000 0.815 75 L CB 0.697 41.675 42.059 -1.801 0.000 1.162 75 L HN 0.550 nan 8.230 nan 0.000 0.435 76 T N 6.802 121.198 114.554 -0.264 0.000 2.767 76 T HA 0.564 4.935 4.350 0.036 0.000 0.284 76 T C -0.079 174.503 174.700 -0.196 0.000 0.973 76 T CA -0.077 61.903 62.100 -0.201 0.000 0.996 76 T CB 0.476 69.268 68.868 -0.126 0.000 0.927 76 T HN 0.407 nan 8.240 nan 0.000 0.456 77 I N 3.255 123.692 120.570 -0.221 0.000 2.389 77 I HA 0.333 4.524 4.170 0.036 0.000 0.288 77 I C 0.698 176.682 176.117 -0.222 0.000 0.999 77 I CA -0.767 60.374 61.300 -0.265 0.000 1.129 77 I CB 1.695 39.558 38.000 -0.228 0.000 1.288 77 I HN 0.621 nan 8.210 nan 0.000 0.444 78 S N 4.191 119.742 115.700 -0.248 0.000 2.632 78 S HA 0.304 4.796 4.470 0.036 0.000 0.271 78 S C 0.448 174.966 174.600 -0.136 0.000 1.260 78 S CA -0.569 57.533 58.200 -0.163 0.000 1.010 78 S CB 1.153 64.267 63.200 -0.143 0.000 0.965 78 S HN 0.763 nan 8.310 nan 0.000 0.534 79 N N 1.163 119.813 118.700 -0.084 0.000 2.669 79 N HA -0.174 4.588 4.740 0.036 0.000 0.266 79 N C -0.078 175.403 175.510 -0.048 0.000 1.024 79 N CA 1.000 54.017 53.050 -0.056 0.000 0.766 79 N CB -1.626 36.827 38.487 -0.057 0.000 0.898 79 N HN 1.076 nan 8.380 nan 0.000 0.548 80 T N -0.674 113.860 114.554 -0.034 0.000 2.928 80 T HA 0.334 4.705 4.350 0.036 0.000 0.305 80 T C 0.601 175.306 174.700 0.008 0.000 1.035 80 T CA -0.081 62.010 62.100 -0.016 0.000 1.145 80 T CB 0.914 69.780 68.868 -0.004 0.000 0.963 80 T HN 0.598 nan 8.240 nan 0.000 0.545 81 N N 1.665 120.374 118.700 0.016 0.000 2.531 81 N HA 0.395 5.157 4.740 0.036 0.000 0.290 81 N C 0.860 176.394 175.510 0.041 0.000 1.257 81 N CA -1.396 51.669 53.050 0.026 0.000 0.863 81 N CB 0.992 39.491 38.487 0.019 0.000 1.320 81 N HN 0.470 nan 8.380 nan 0.000 0.538 82 R N -0.935 119.588 120.500 0.038 0.000 2.152 82 R HA -0.038 4.323 4.340 0.036 0.000 0.232 82 R C 1.564 177.893 176.300 0.049 0.000 1.117 82 R CA 1.489 57.614 56.100 0.042 0.000 0.981 82 R CB -0.713 29.607 30.300 0.034 0.000 0.870 82 R HN 0.823 nan 8.270 nan 0.000 0.451 83 G N 0.663 109.492 108.800 0.049 0.000 2.679 83 G HA2 -0.174 3.807 3.960 0.036 0.000 0.212 83 G HA3 -0.174 3.807 3.960 0.036 0.000 0.212 83 G C 0.711 175.660 174.900 0.082 0.000 1.137 83 G CA 0.367 45.499 45.100 0.054 0.000 0.787 83 G HN 0.230 nan 8.290 nan 0.000 0.534 84 D N 0.006 120.472 120.400 0.110 0.000 2.333 84 D HA 0.053 4.715 4.640 0.036 0.000 0.208 84 D C 1.431 177.878 176.300 0.245 0.000 0.984 84 D CA 0.162 54.281 54.000 0.199 0.000 0.873 84 D CB 0.192 41.087 40.800 0.159 0.000 0.935 84 D HN 0.181 nan 8.370 nan 0.000 0.521 85 S N -0.391 115.397 115.700 0.146 0.000 2.568 85 S HA 0.418 4.910 4.470 0.036 0.000 0.282 85 S C 0.574 175.240 174.600 0.111 0.000 1.338 85 S CA 0.652 58.934 58.200 0.137 0.000 1.045 85 S CB 0.519 63.766 63.200 0.078 0.000 0.873 85 S HN 0.461 nan 8.310 nan 0.000 0.516 86 G N 2.129 111.005 108.800 0.128 0.000 2.270 86 G HA2 0.036 4.018 3.960 0.036 0.000 0.268 86 G HA3 0.036 4.018 3.960 0.036 0.000 0.268 86 G C -1.275 173.665 174.900 0.066 0.000 1.312 86 G CA -0.377 44.747 45.100 0.040 0.000 1.050 86 G HN 0.981 nan 8.290 nan 0.000 0.474 87 V N 0.717 120.603 119.914 -0.046 0.000 2.509 87 V HA 0.680 4.821 4.120 0.036 0.000 0.284 87 V C -0.560 175.453 176.094 -0.135 0.000 1.047 87 V CA -0.210 62.099 62.300 0.016 0.000 0.952 87 V CB 0.971 32.801 31.823 0.012 0.000 0.988 87 V HN 0.608 nan 8.190 nan 0.000 0.469 88 Y N 2.139 122.520 120.300 0.135 0.000 2.536 88 Y HA 0.577 5.148 4.550 0.035 0.000 0.347 88 Y C 0.117 176.139 175.900 0.202 0.000 1.000 88 Y CA -0.622 57.607 58.100 0.214 0.000 1.051 88 Y CB 1.866 40.525 38.460 0.331 0.000 1.259 88 Y HN 0.699 nan 8.280 nan 0.000 0.468 89 c N 2.808 121.592 118.600 0.307 0.000 2.322 89 c HA 0.682 5.273 4.570 0.036 0.000 0.324 89 c C -0.211 173.753 174.090 -0.210 0.000 1.284 89 c CA -0.826 55.538 56.329 0.059 0.000 1.606 89 c CB -0.910 41.602 42.510 0.003 0.000 2.251 89 c HN 0.953 nan 8.230 nan 0.000 0.502 90 c N 7.871 126.125 118.600 -0.577 0.000 2.264 90 c HA 0.679 5.271 4.570 0.036 0.000 0.324 90 c C 0.036 173.808 174.090 -0.530 0.000 1.267 90 c CA -0.361 55.308 56.329 -1.100 0.000 1.618 90 c CB -0.612 41.072 42.510 -1.378 0.000 2.278 90 c HN 1.022 nan 8.230 nan 0.000 0.499 91 R N 6.626 126.865 120.500 -0.435 0.000 2.337 91 R HA 0.526 4.888 4.340 0.036 0.000 0.319 91 R C -0.787 175.370 176.300 -0.239 0.000 0.954 91 R CA -0.649 55.292 56.100 -0.266 0.000 0.840 91 R CB 0.608 30.794 30.300 -0.191 0.000 1.164 91 R HN 0.715 nan 8.270 nan 0.000 0.472 92 I N 4.263 124.691 120.570 -0.238 0.000 2.337 92 I HA 0.151 4.343 4.170 0.036 0.000 0.291 92 I C 0.318 176.231 176.117 -0.340 0.000 1.046 92 I CA -0.115 61.016 61.300 -0.282 0.000 1.324 92 I CB 1.171 38.898 38.000 -0.456 0.000 1.409 92 I HN 0.568 nan 8.210 nan 0.000 0.494 93 E N 5.304 125.308 120.200 -0.327 0.000 2.229 93 E HA 0.420 4.792 4.350 0.036 0.000 0.283 93 E C -0.848 175.515 176.600 -0.395 0.000 1.030 93 E CA -0.434 55.773 56.400 -0.322 0.000 0.836 93 E CB 1.941 31.482 29.700 -0.266 0.000 1.068 93 E HN 0.289 nan 8.360 nan 0.000 0.401 94 V N 5.026 124.741 119.914 -0.332 0.000 2.555 94 V HA 0.272 4.414 4.120 0.036 0.000 0.302 94 V C -2.221 173.720 176.094 -0.254 0.000 1.038 94 V CA -2.329 59.799 62.300 -0.286 0.000 0.887 94 V CB 1.650 33.349 31.823 -0.207 0.000 0.991 94 V HN 0.602 nan 8.190 nan 0.000 0.434 95 P HA 0.372 nan 4.420 nan 0.000 0.264 95 P C 0.449 177.639 177.300 -0.183 0.000 1.183 95 P CA 1.437 64.413 63.100 -0.207 0.000 0.763 95 P CB 0.278 31.892 31.700 -0.143 0.000 0.807 96 G N 1.508 110.150 108.800 -0.265 0.000 2.500 96 G HA2 -0.034 3.947 3.960 0.036 0.000 0.209 96 G HA3 -0.034 3.947 3.960 0.036 0.000 0.209 96 G C -1.867 172.763 174.900 -0.450 0.000 1.283 96 G CA -0.958 44.032 45.100 -0.183 0.000 0.960 96 G HN 0.384 nan 8.290 nan 0.000 0.528 97 W N -0.935 120.236 121.300 -0.215 0.000 2.761 97 W HA 0.713 5.395 4.660 0.037 0.000 0.340 97 W C 0.443 176.750 176.519 -0.353 0.000 1.072 97 W CA -0.539 56.525 57.345 -0.469 0.000 1.215 97 W CB 0.461 29.486 29.460 -0.726 0.000 1.420 97 W HN 0.943 nan 8.180 nan 0.000 0.519 98 F N 1.193 121.241 119.950 0.164 0.000 3.091 98 F HA -0.382 4.167 4.527 0.036 0.000 0.288 98 F C 0.844 176.663 175.800 0.032 0.000 0.907 98 F CA 0.855 58.904 58.000 0.083 0.000 1.028 98 F CB -1.694 37.360 39.000 0.090 0.000 1.022 98 F HN 0.465 nan 8.300 nan 0.000 0.665 99 N N -2.082 116.663 118.700 0.076 0.000 2.142 99 N HA 0.087 4.849 4.740 0.036 0.000 0.233 99 N C -0.573 174.913 175.510 -0.041 0.000 1.335 99 N CA -0.294 52.776 53.050 0.033 0.000 0.837 99 N CB 0.159 38.666 38.487 0.033 0.000 1.238 99 N HN 0.078 nan 8.380 nan 0.000 0.501 100 D N 0.843 121.195 120.400 -0.080 0.000 2.382 100 D HA 0.088 4.750 4.640 0.036 0.000 0.240 100 D C 0.045 176.286 176.300 -0.098 0.000 1.146 100 D CA 0.032 53.952 54.000 -0.133 0.000 0.897 100 D CB 1.797 42.507 40.800 -0.151 0.000 1.197 100 D HN -0.102 nan 8.370 nan 0.000 0.432 101 V N 3.184 123.015 119.914 -0.137 0.000 2.408 101 V HA 0.128 4.270 4.120 0.036 0.000 0.267 101 V C 0.566 176.595 176.094 -0.108 0.000 1.047 101 V CA -0.243 62.003 62.300 -0.090 0.000 0.937 101 V CB 0.204 31.989 31.823 -0.064 0.000 0.999 101 V HN 0.258 nan 8.190 nan 0.000 0.472 102 K N 5.031 125.386 120.400 -0.074 0.000 2.206 102 K HA 0.628 4.970 4.320 0.036 0.000 0.264 102 K C -0.551 176.008 176.600 -0.068 0.000 0.967 102 K CA -0.802 55.435 56.287 -0.083 0.000 0.844 102 K CB 2.324 34.792 32.500 -0.053 0.000 1.099 102 K HN 0.525 nan 8.250 nan 0.000 0.441 103 K N 3.216 123.560 120.400 -0.095 0.000 2.565 103 K HA 0.218 4.560 4.320 0.036 0.000 0.249 103 K C -1.441 175.136 176.600 -0.038 0.000 0.958 103 K CA -0.487 55.763 56.287 -0.062 0.000 0.806 103 K CB 1.221 33.673 32.500 -0.079 0.000 1.194 103 K HN 0.654 nan 8.250 nan 0.000 0.434 104 N N 1.919 120.629 118.700 0.017 0.000 2.479 104 N HA 0.357 5.119 4.740 0.036 0.000 0.285 104 N C -1.269 174.313 175.510 0.119 0.000 1.075 104 N CA -0.728 52.364 53.050 0.070 0.000 0.967 104 N CB 2.013 40.534 38.487 0.056 0.000 1.137 104 N HN 0.089 nan 8.380 nan 0.000 0.472 105 V N 1.734 121.775 119.914 0.211 0.000 2.531 105 V HA 0.389 4.530 4.120 0.036 0.000 0.301 105 V C -0.153 176.094 176.094 0.253 0.000 1.034 105 V CA -0.771 61.668 62.300 0.232 0.000 0.865 105 V CB 1.656 33.667 31.823 0.313 0.000 0.995 105 V HN 0.629 nan 8.190 nan 0.000 0.424 106 R N 3.260 123.863 120.500 0.173 0.000 2.312 106 R HA 0.667 5.029 4.340 0.036 0.000 0.311 106 R C -1.181 175.207 176.300 0.147 0.000 1.004 106 R CA -0.620 55.578 56.100 0.163 0.000 0.902 106 R CB 1.246 31.605 30.300 0.098 0.000 1.073 106 R HN 0.604 nan 8.270 nan 0.000 0.457 107 L N 3.384 124.721 121.223 0.191 0.000 2.296 107 L HA 0.417 4.779 4.340 0.036 0.000 0.286 107 L C -0.977 175.948 176.870 0.090 0.000 1.023 107 L CA 0.088 54.999 54.840 0.118 0.000 0.812 107 L CB 1.621 43.758 42.059 0.130 0.000 1.223 107 L HN 0.667 nan 8.230 nan 0.000 0.421 108 E N 5.530 125.752 120.200 0.036 0.000 2.183 108 E HA 0.580 4.951 4.350 0.036 0.000 0.271 108 E C -1.416 175.180 176.600 -0.006 0.000 0.919 108 E CA -0.711 55.701 56.400 0.021 0.000 0.781 108 E CB 2.264 31.969 29.700 0.007 0.000 1.140 108 E HN 0.546 nan 8.360 nan 0.000 0.402 109 L N 2.886 124.114 121.223 0.009 0.000 2.385 109 L HA 0.574 4.935 4.340 0.036 0.000 0.273 109 L C -0.185 176.703 176.870 0.030 0.000 0.990 109 L CA -0.675 54.170 54.840 0.008 0.000 0.821 109 L CB 1.795 43.873 42.059 0.033 0.000 1.279 109 L HN 0.332 nan 8.230 nan 0.000 0.412 110 R N 1.603 122.131 120.500 0.047 0.000 2.892 110 R HA 0.651 5.012 4.340 0.036 0.000 0.265 110 R C -0.850 175.595 176.300 0.241 0.000 1.025 110 R CA -1.081 55.087 56.100 0.114 0.000 0.982 110 R CB 2.213 32.569 30.300 0.094 0.000 1.185 110 R HN 0.474 nan 8.270 nan 0.000 0.484 111 R N 0.343 120.959 120.500 0.193 0.000 2.404 111 R HA 0.465 4.827 4.340 0.036 0.000 0.291 111 R C -0.228 176.162 176.300 0.151 0.000 1.025 111 R CA -0.313 55.882 56.100 0.159 0.000 0.991 111 R CB 1.678 32.016 30.300 0.062 0.000 1.053 111 R HN 0.664 nan 8.270 nan 0.000 0.479 112 A N 0.000 122.755 122.820 -0.108 0.000 2.254 112 A HA 0.000 4.342 4.320 0.036 0.000 0.244 112 A CA 0.000 51.818 52.037 -0.365 0.000 0.836 112 A CB 0.000 18.402 19.000 -0.996 0.000 0.831 112 A HN 0.000 nan 8.150 nan 0.000 0.486