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 3huw_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 I N 2.352 122.921 120.570 -0.002 0.000 2.970 4 I HA 0.336 4.506 4.170 -0.000 0.000 0.310 4 I C 0.215 176.331 176.117 -0.002 0.000 1.010 4 I CA -0.563 60.736 61.300 -0.002 0.000 1.228 4 I CB 1.099 39.098 38.000 -0.002 0.000 1.433 4 I HN 0.275 nan 8.210 nan 0.000 0.573 5 R N 3.503 124.002 120.500 -0.002 0.000 2.747 5 R HA 0.690 5.030 4.340 -0.000 0.000 0.272 5 R C -2.147 174.151 176.300 -0.003 0.000 1.032 5 R CA -0.618 55.480 56.100 -0.002 0.000 0.896 5 R CB 2.316 32.615 30.300 -0.002 0.000 1.253 5 R HN 0.718 nan 8.270 nan 0.000 0.461 6 I N -0.293 120.275 120.570 -0.003 0.000 2.610 6 I HA 0.483 4.653 4.170 -0.000 0.000 0.289 6 I C -1.171 174.944 176.117 -0.004 0.000 1.163 6 I CA -1.124 60.173 61.300 -0.005 0.000 1.044 6 I CB 2.344 40.342 38.000 -0.005 0.000 1.251 6 I HN 0.242 nan 8.210 nan 0.000 0.424 7 K N 7.141 127.537 120.400 -0.007 0.000 2.300 7 K HA 0.507 4.827 4.320 -0.000 0.000 0.264 7 K C -0.873 175.721 176.600 -0.011 0.000 1.083 7 K CA -0.363 55.919 56.287 -0.007 0.000 0.958 7 K CB 1.509 34.003 32.500 -0.009 0.000 1.318 7 K HN 0.703 nan 8.250 nan 0.000 0.448 8 L N 4.936 126.156 121.223 -0.005 0.000 2.282 8 L HA 0.294 4.634 4.340 -0.000 0.000 0.287 8 L C 1.108 177.977 176.870 -0.002 0.000 1.075 8 L CA -0.158 54.678 54.840 -0.006 0.000 0.839 8 L CB 0.471 42.530 42.059 0.000 0.000 1.219 8 L HN 0.368 nan 8.230 nan 0.000 0.434 9 R N 1.604 122.091 120.500 -0.022 0.000 2.702 9 R HA 0.806 5.146 4.340 -0.000 0.000 0.166 9 R C 0.360 176.627 176.300 -0.056 0.000 1.402 9 R CA -0.290 55.792 56.100 -0.029 0.000 1.077 9 R CB 0.367 30.632 30.300 -0.059 0.000 1.947 9 R HN 0.664 nan 8.270 nan 0.000 0.494 10 G N -0.485 108.215 108.800 -0.167 0.000 2.428 10 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.202 10 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.202 10 G C -0.169 174.592 174.900 -0.232 0.000 1.247 10 G CA -0.270 44.661 45.100 -0.283 0.000 1.020 10 G HN 0.468 nan 8.290 nan 0.000 0.529 11 F N -0.073 119.933 119.950 0.094 0.000 2.531 11 F HA 0.291 4.818 4.527 -0.000 0.000 0.273 11 F C 1.249 177.090 175.800 0.069 0.000 0.960 11 F CA 0.277 58.363 58.000 0.144 0.000 1.207 11 F CB 0.481 39.540 39.000 0.098 0.000 1.012 11 F HN 0.455 nan 8.300 nan 0.000 0.738 12 D N 0.653 121.156 120.400 0.171 0.000 2.383 12 D HA -0.040 4.600 4.640 -0.000 0.000 0.252 12 D C 1.170 177.385 176.300 -0.142 0.000 1.166 12 D CA 0.125 54.127 54.000 0.003 0.000 0.879 12 D CB 0.520 41.326 40.800 0.009 0.000 1.164 12 D HN 0.292 nan 8.370 nan 0.000 0.462 13 H N 3.052 121.816 119.070 -0.509 0.000 2.547 13 H HA 0.077 4.633 4.556 -0.000 0.000 0.272 13 H C 0.670 175.915 175.328 -0.138 0.000 0.989 13 H CA 0.669 56.487 56.048 -0.383 0.000 1.214 13 H CB 0.129 29.659 29.762 -0.388 0.000 1.389 13 H HN 0.408 nan 8.280 nan 0.000 0.577 14 K N 0.477 120.532 120.400 -0.576 0.000 2.323 14 K HA 0.007 4.327 4.320 -0.000 0.000 0.197 14 K C 2.113 178.597 176.600 -0.192 0.000 1.043 14 K CA 0.994 57.022 56.287 -0.431 0.000 0.997 14 K CB 0.491 32.726 32.500 -0.442 0.000 0.807 14 K HN 0.462 nan 8.250 nan 0.000 0.497 15 T N -0.485 113.990 114.554 -0.132 0.000 2.901 15 T HA 0.002 4.352 4.350 -0.000 0.000 0.252 15 T C 1.601 176.271 174.700 -0.050 0.000 1.035 15 T CA 0.071 62.129 62.100 -0.070 0.000 1.142 15 T CB -0.197 68.647 68.868 -0.040 0.000 0.869 15 T HN 0.036 nan 8.240 nan 0.000 0.442 16 L N 1.885 123.085 121.223 -0.039 0.000 2.700 16 L HA 0.076 4.416 4.340 -0.000 0.000 0.240 16 L C 1.191 178.058 176.870 -0.006 0.000 1.162 16 L CA 1.851 56.687 54.840 -0.007 0.000 0.874 16 L CB -0.955 41.125 42.059 0.036 0.000 1.001 16 L HN 0.443 nan 8.230 nan 0.000 0.447 17 D N -0.846 119.533 120.400 -0.036 0.000 2.995 17 D HA 0.034 4.674 4.640 -0.000 0.000 0.289 17 D C 2.082 178.363 176.300 -0.030 0.000 1.116 17 D CA 1.121 55.103 54.000 -0.030 0.000 0.994 17 D CB 0.256 41.020 40.800 -0.060 0.000 1.209 17 D HN 0.118 nan 8.370 nan 0.000 0.458 18 A N 0.809 123.602 122.820 -0.045 0.000 1.852 18 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 18 A C 2.404 179.974 177.584 -0.023 0.000 1.215 18 A CA 3.667 55.683 52.037 -0.035 0.000 0.641 18 A CB -1.493 17.483 19.000 -0.040 0.000 0.838 18 A HN 0.457 nan 8.150 nan 0.000 0.450 19 S N 0.341 116.028 115.700 -0.022 0.000 2.383 19 S HA -0.030 4.440 4.470 -0.000 0.000 0.229 19 S C 2.125 176.718 174.600 -0.011 0.000 1.030 19 S CA 1.664 59.854 58.200 -0.016 0.000 1.002 19 S CB -1.014 62.175 63.200 -0.017 0.000 0.829 19 S HN 1.150 nan 8.310 nan 0.000 0.467 20 A N 1.824 124.638 122.820 -0.010 0.000 1.896 20 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 20 A C 2.334 179.917 177.584 -0.002 0.000 1.206 20 A CA 2.080 54.116 52.037 -0.003 0.000 0.647 20 A CB -0.983 18.019 19.000 0.004 0.000 0.828 20 A HN 0.647 nan 8.150 nan 0.000 0.455 21 Q N -1.412 118.385 119.800 -0.004 0.000 2.269 21 Q HA -0.104 4.235 4.340 -0.000 0.000 0.201 21 Q C 2.062 178.059 176.000 -0.005 0.000 0.946 21 Q CA 0.901 56.702 55.803 -0.003 0.000 0.877 21 Q CB -0.066 28.670 28.738 -0.003 0.000 0.963 21 Q HN 0.460 nan 8.270 nan 0.000 0.472 22 K N 1.525 121.921 120.400 -0.008 0.000 1.987 22 K HA -0.125 4.195 4.320 -0.000 0.000 0.216 22 K C 1.027 177.623 176.600 -0.006 0.000 1.051 22 K CA 1.277 57.559 56.287 -0.008 0.000 0.942 22 K CB -0.561 31.932 32.500 -0.010 0.000 0.722 22 K HN 0.304 nan 8.250 nan 0.000 0.444 23 I N 1.999 122.565 120.570 -0.006 0.000 2.546 23 I HA -0.047 4.123 4.170 -0.000 0.000 0.275 23 I C 0.408 176.523 176.117 -0.003 0.000 1.032 23 I CA -0.038 61.259 61.300 -0.005 0.000 2.040 23 I CB 0.127 38.123 38.000 -0.006 0.000 1.464 23 I HN -0.142 nan 8.210 nan 0.000 0.865 24 V N 1.146 121.058 119.914 -0.003 0.000 3.443 24 V HA 0.057 4.177 4.120 -0.000 0.000 0.277 24 V C 1.390 177.483 176.094 -0.002 0.000 1.648 24 V CA 0.167 62.466 62.300 -0.001 0.000 1.058 24 V CB 0.501 32.324 31.823 -0.000 0.000 0.877 24 V HN 0.463 nan 8.190 nan 0.000 0.417 25 E N 1.261 121.459 120.200 -0.002 0.000 2.306 25 E HA 0.302 4.652 4.350 -0.000 0.000 0.201 25 E C 1.831 178.430 176.600 -0.002 0.000 0.874 25 E CA 0.774 57.173 56.400 -0.002 0.000 0.972 25 E CB 0.122 29.820 29.700 -0.003 0.000 0.957 25 E HN 0.371 nan 8.360 nan 0.000 0.492 26 A N 0.837 123.655 122.820 -0.003 0.000 2.258 26 A HA 0.269 4.589 4.320 -0.000 0.000 0.206 26 A C 1.601 179.184 177.584 -0.003 0.000 1.222 26 A CA 1.081 53.116 52.037 -0.003 0.000 0.822 26 A CB -0.395 18.603 19.000 -0.004 0.000 0.804 26 A HN 0.254 nan 8.150 nan 0.000 0.483 27 A N -1.079 121.739 122.820 -0.002 0.000 2.140 27 A HA 0.239 4.559 4.320 -0.000 0.000 0.199 27 A C 1.856 179.439 177.584 -0.002 0.000 1.416 27 A CA 0.036 52.072 52.037 -0.002 0.000 1.018 27 A CB 0.130 19.129 19.000 -0.002 0.000 1.117 27 A HN 0.353 nan 8.150 nan 0.000 0.480 28 R N -0.192 120.307 120.500 -0.001 0.000 2.236 28 R HA 0.094 4.434 4.340 -0.000 0.000 0.208 28 R C 2.164 178.463 176.300 -0.001 0.000 1.036 28 R CA 0.809 56.908 56.100 -0.001 0.000 1.001 28 R CB 0.043 30.343 30.300 -0.001 0.000 0.896 28 R HN 0.452 nan 8.270 nan 0.000 0.464 29 R N 0.500 120.999 120.500 -0.001 0.000 2.056 29 R HA -0.035 4.305 4.340 -0.000 0.000 0.215 29 R C 2.250 178.549 176.300 -0.002 0.000 1.205 29 R CA 1.495 57.594 56.100 -0.001 0.000 1.020 29 R CB -0.196 30.103 30.300 -0.002 0.000 0.911 29 R HN 0.146 nan 8.270 nan 0.000 0.451 30 S N -0.278 115.421 115.700 -0.002 0.000 2.383 30 S HA 0.006 4.476 4.470 -0.000 0.000 0.229 30 S C 1.001 175.600 174.600 -0.002 0.000 1.030 30 S CA 0.835 59.033 58.200 -0.002 0.000 1.002 30 S CB -0.297 62.902 63.200 -0.002 0.000 0.829 30 S HN 0.445 nan 8.310 nan 0.000 0.467 31 G N -1.130 107.669 108.800 -0.002 0.000 2.568 31 G HA2 0.658 4.618 3.960 -0.000 0.000 0.313 31 G HA3 0.658 4.618 3.960 -0.000 0.000 0.313 31 G C 0.852 175.751 174.900 -0.001 0.000 1.227 31 G CA -0.436 44.663 45.100 -0.001 0.000 0.979 31 G HN 0.438 nan 8.290 nan 0.000 0.486 32 A N -0.172 122.647 122.820 -0.001 0.000 1.900 32 A HA -0.115 4.205 4.320 -0.000 0.000 0.225 32 A C 1.176 178.759 177.584 -0.001 0.000 1.414 32 A CA 2.498 54.534 52.037 -0.001 0.000 0.702 32 A CB -0.654 18.346 19.000 -0.001 0.000 0.845 32 A HN 0.726 nan 8.150 nan 0.000 0.478 33 Q N -5.036 114.764 119.800 -0.001 0.000 2.841 33 Q HA 0.572 4.912 4.340 -0.000 0.000 0.309 33 Q C -2.080 173.920 176.000 -0.000 0.000 0.868 33 Q CA -0.548 55.255 55.803 -0.000 0.000 0.760 33 Q CB 2.227 30.965 28.738 -0.000 0.000 1.454 33 Q HN 0.259 nan 8.270 nan 0.000 0.449 34 V N 1.910 121.824 119.914 -0.000 0.000 2.555 34 V HA 0.209 4.329 4.120 -0.000 0.000 0.283 34 V C -0.714 175.381 176.094 0.001 0.000 1.020 34 V CA -0.637 61.663 62.300 0.000 0.000 0.883 34 V CB 1.668 33.490 31.823 -0.000 0.000 1.030 34 V HN 0.804 nan 8.190 nan 0.000 0.448 35 S N 4.057 119.758 115.700 0.001 0.000 2.670 35 S HA 0.241 4.711 4.470 -0.000 0.000 0.308 35 S C 1.075 175.677 174.600 0.003 0.000 1.232 35 S CA 0.275 58.476 58.200 0.002 0.000 1.126 35 S CB 0.523 63.724 63.200 0.002 0.000 0.897 35 S HN 1.394 nan 8.310 nan 0.000 0.508 36 G N 4.081 112.883 108.800 0.003 0.000 2.711 36 G HA2 0.146 4.106 3.960 -0.000 0.000 0.367 36 G HA3 0.146 4.106 3.960 -0.000 0.000 0.367 36 G C -2.661 172.243 174.900 0.006 0.000 1.276 36 G CA -0.969 44.133 45.100 0.004 0.000 1.193 36 G HN 0.658 nan 8.290 nan 0.000 0.704 37 P HA 0.238 nan 4.420 nan 0.000 0.273 37 P C -0.160 177.149 177.300 0.014 0.000 1.428 37 P CA 0.011 63.118 63.100 0.011 0.000 0.995 37 P CB 0.038 31.745 31.700 0.012 0.000 1.286 38 I N 2.403 122.981 120.570 0.013 0.000 2.306 38 I HA 0.456 4.626 4.170 -0.000 0.000 0.288 38 I C -2.443 173.685 176.117 0.018 0.000 1.036 38 I CA -3.130 58.178 61.300 0.014 0.000 1.221 38 I CB 1.470 39.476 38.000 0.010 0.000 1.385 38 I HN 0.067 nan 8.210 nan 0.000 0.472 39 P HA 0.213 nan 4.420 nan 0.000 0.281 39 P C -0.452 176.862 177.300 0.024 0.000 1.286 39 P CA -0.239 62.881 63.100 0.034 0.000 0.772 39 P CB 1.098 32.828 31.700 0.050 0.000 0.862 40 L N 4.025 125.259 121.223 0.019 0.000 2.319 40 L HA 0.493 4.833 4.340 -0.000 0.000 0.280 40 L C -2.009 174.862 176.870 0.001 0.000 1.099 40 L CA -2.624 52.221 54.840 0.008 0.000 0.828 40 L CB -0.419 41.643 42.059 0.005 0.000 1.150 40 L HN 0.171 nan 8.230 nan 0.000 0.442 41 P HA -0.123 nan 4.420 nan 0.000 0.261 41 P C -0.126 177.146 177.300 -0.045 0.000 1.140 41 P CA 0.449 63.534 63.100 -0.025 0.000 0.757 41 P CB 0.062 31.747 31.700 -0.024 0.000 0.735 42 T N 4.697 119.199 114.554 -0.086 0.000 2.930 42 T HA 0.105 4.455 4.350 -0.000 0.000 0.306 42 T C 0.852 175.485 174.700 -0.112 0.000 1.045 42 T CA -0.440 61.570 62.100 -0.151 0.000 1.134 42 T CB 0.212 68.876 68.868 -0.339 0.000 0.961 42 T HN 0.233 nan 8.240 nan 0.000 0.545 43 R N 2.688 123.138 120.500 -0.084 0.000 2.248 43 R HA 0.226 4.566 4.340 -0.000 0.000 0.337 43 R C -0.607 175.641 176.300 -0.086 0.000 1.106 43 R CA -0.328 55.737 56.100 -0.058 0.000 0.959 43 R CB -0.083 30.208 30.300 -0.016 0.000 1.075 43 R HN 0.403 nan 8.270 nan 0.000 0.480 44 V N 4.870 124.720 119.914 -0.107 0.000 2.479 44 V HA 0.078 4.198 4.120 -0.000 0.000 0.281 44 V C 1.210 177.206 176.094 -0.164 0.000 1.031 44 V CA 0.309 62.525 62.300 -0.140 0.000 1.038 44 V CB 0.387 32.130 31.823 -0.132 0.000 0.981 44 V HN 0.462 nan 8.190 nan 0.000 0.478 45 R N 5.721 126.079 120.500 -0.237 0.000 2.587 45 R HA 0.341 4.681 4.340 -0.000 0.000 0.283 45 R C -0.240 175.613 176.300 -0.746 0.000 1.472 45 R CA -0.512 55.383 56.100 -0.342 0.000 1.578 45 R CB 0.442 30.610 30.300 -0.219 0.000 1.130 45 R HN 0.688 nan 8.270 nan 0.000 0.602 46 R N 2.338 122.494 120.500 -0.574 0.000 2.441 46 R HA 0.277 4.617 4.340 -0.000 0.000 0.284 46 R C -0.721 175.245 176.300 -0.556 0.000 1.070 46 R CA 0.028 55.754 56.100 -0.624 0.000 1.047 46 R CB 0.533 30.625 30.300 -0.347 0.000 1.016 46 R HN 0.143 nan 8.270 nan 0.000 0.477 47 F N -0.817 119.171 119.950 0.064 0.000 2.659 47 F HA 0.302 4.829 4.527 -0.000 0.000 0.342 47 F C -0.202 175.693 175.800 0.158 0.000 1.168 47 F CA -1.287 56.777 58.000 0.106 0.000 1.003 47 F CB 0.899 39.973 39.000 0.123 0.000 1.267 47 F HN 0.220 nan 8.300 nan 0.000 0.463 48 T N 2.853 117.581 114.554 0.290 0.000 2.907 48 T HA 0.527 4.877 4.350 -0.000 0.000 0.298 48 T C -0.589 174.213 174.700 0.170 0.000 1.017 48 T CA -0.360 61.905 62.100 0.276 0.000 1.118 48 T CB 1.641 70.699 68.868 0.317 0.000 0.948 48 T HN 0.635 nan 8.240 nan 0.000 0.531 49 V N 5.731 125.682 119.914 0.061 0.000 2.752 49 V HA 0.345 4.465 4.120 -0.000 0.000 0.302 49 V C -0.631 175.434 176.094 -0.049 0.000 1.133 49 V CA -1.308 61.008 62.300 0.026 0.000 0.919 49 V CB 1.485 33.364 31.823 0.095 0.000 1.026 49 V HN 0.871 nan 8.190 nan 0.000 0.429 50 I N 4.545 125.099 120.570 -0.026 0.000 2.919 50 I HA 0.132 4.302 4.170 -0.000 0.000 0.303 50 I C 1.364 177.466 176.117 -0.025 0.000 1.221 50 I CA 0.496 61.776 61.300 -0.033 0.000 1.444 50 I CB -0.249 37.742 38.000 -0.015 0.000 1.331 50 I HN 0.785 nan 8.210 nan 0.000 0.572 51 R N 4.539 125.022 120.500 -0.028 0.000 2.061 51 R HA 0.005 4.345 4.340 -0.000 0.000 0.230 51 R C 1.317 177.636 176.300 0.031 0.000 1.140 51 R CA 1.208 57.303 56.100 -0.008 0.000 0.940 51 R CB -0.685 29.610 30.300 -0.009 0.000 0.839 51 R HN 0.886 nan 8.270 nan 0.000 0.429 52 G N 1.868 110.702 108.800 0.056 0.000 2.554 52 G HA2 0.065 4.025 3.960 -0.000 0.000 0.238 52 G HA3 0.065 4.025 3.960 -0.000 0.000 0.238 52 G C -1.435 173.496 174.900 0.051 0.000 1.259 52 G CA -0.869 44.277 45.100 0.077 0.000 0.843 52 G HN 0.182 nan 8.290 nan 0.000 0.582 53 P HA 0.031 nan 4.420 nan 0.000 0.235 53 P C 0.923 178.306 177.300 0.139 0.000 1.177 53 P CA 0.381 63.528 63.100 0.078 0.000 0.785 53 P CB 0.350 32.090 31.700 0.067 0.000 0.885 54 F N 2.552 122.425 119.950 -0.128 0.000 2.258 54 F HA 0.222 4.749 4.527 -0.000 0.000 0.262 54 F C 1.215 176.891 175.800 -0.206 0.000 1.124 54 F CA 0.913 58.805 58.000 -0.179 0.000 1.069 54 F CB 0.031 38.885 39.000 -0.243 0.000 1.081 54 F HN -0.207 nan 8.300 nan 0.000 0.555 55 K N -0.437 119.714 120.400 -0.414 0.000 3.413 55 K HA 0.119 4.439 4.320 -0.000 0.000 0.170 55 K C -1.176 175.277 176.600 -0.246 0.000 1.005 55 K CA -0.283 55.767 56.287 -0.396 0.000 0.925 55 K CB -0.893 31.272 32.500 -0.559 0.000 0.686 55 K HN 0.228 nan 8.250 nan 0.000 0.432 56 H N 2.102 121.170 119.070 -0.003 0.000 2.498 56 H HA 0.239 4.795 4.556 -0.000 0.000 0.239 56 H C 0.642 175.958 175.328 -0.019 0.000 1.586 56 H CA -0.719 55.329 56.048 0.000 0.000 1.164 56 H CB 0.712 30.488 29.762 0.024 0.000 1.597 56 H HN 0.131 nan 8.280 nan 0.000 0.516 57 K N 0.392 120.818 120.400 0.043 0.000 2.540 57 K HA -0.162 4.158 4.320 -0.000 0.000 0.198 57 K C 0.205 176.807 176.600 0.004 0.000 1.046 57 K CA 1.070 57.360 56.287 0.006 0.000 0.930 57 K CB 0.091 32.582 32.500 -0.014 0.000 0.761 57 K HN 0.542 nan 8.250 nan 0.000 0.505 58 D N -0.544 119.868 120.400 0.020 0.000 2.494 58 D HA 0.102 4.742 4.640 -0.000 0.000 0.259 58 D C -0.464 175.826 176.300 -0.016 0.000 1.109 58 D CA 0.127 54.120 54.000 -0.010 0.000 1.040 58 D CB 1.261 42.054 40.800 -0.012 0.000 1.175 58 D HN 0.066 nan 8.370 nan 0.000 0.584 59 S N 0.345 116.015 115.700 -0.050 0.000 3.432 59 S HA -0.239 4.231 4.470 -0.000 0.000 0.521 59 S C -0.594 173.959 174.600 -0.079 0.000 0.696 59 S CA 0.298 58.460 58.200 -0.063 0.000 1.382 59 S CB -1.377 61.805 63.200 -0.031 0.000 0.981 59 S HN 0.541 nan 8.310 nan 0.000 0.813 60 R N 1.251 121.663 120.500 -0.146 0.000 2.607 60 R HA 0.325 4.665 4.340 -0.000 0.000 0.278 60 R C -0.220 175.919 176.300 -0.267 0.000 1.637 60 R CA -0.579 55.419 56.100 -0.170 0.000 1.325 60 R CB 1.092 31.299 30.300 -0.157 0.000 1.211 60 R HN 0.752 nan 8.270 nan 0.000 0.565 61 E N 4.875 124.934 120.200 -0.235 0.000 2.603 61 E HA -0.106 4.244 4.350 -0.000 0.000 0.242 61 E C -0.621 175.702 176.600 -0.462 0.000 1.083 61 E CA 0.418 56.645 56.400 -0.288 0.000 0.950 61 E CB 0.200 29.752 29.700 -0.246 0.000 0.952 61 E HN 0.570 nan 8.360 nan 0.000 0.498 62 H N 3.145 121.981 119.070 -0.390 0.000 2.457 62 H HA 0.525 5.081 4.556 -0.000 0.000 0.335 62 H C -0.560 174.614 175.328 -0.258 0.000 1.115 62 H CA -1.141 54.664 56.048 -0.405 0.000 1.219 62 H CB 0.751 30.434 29.762 -0.130 0.000 1.471 62 H HN 0.234 nan 8.280 nan 0.000 0.491 63 F N 0.136 120.219 119.950 0.222 0.000 2.598 63 F HA 0.527 5.054 4.527 -0.000 0.000 0.327 63 F C -0.205 175.643 175.800 0.079 0.000 1.057 63 F CA -1.334 56.749 58.000 0.138 0.000 0.957 63 F CB 1.695 40.800 39.000 0.175 0.000 1.278 63 F HN 0.585 nan 8.300 nan 0.000 0.484 64 E N 0.607 120.899 120.200 0.152 0.000 2.447 64 E HA 0.716 5.066 4.350 -0.000 0.000 0.251 64 E C -1.801 174.706 176.600 -0.156 0.000 0.910 64 E CA -1.229 54.980 56.400 -0.319 0.000 0.841 64 E CB 2.454 31.982 29.700 -0.288 0.000 1.403 64 E HN 0.527 nan 8.360 nan 0.000 0.400 65 L N 0.815 121.855 121.223 -0.304 0.000 2.534 65 L HA 0.338 4.678 4.340 -0.000 0.000 0.259 65 L C -1.240 175.548 176.870 -0.136 0.000 1.108 65 L CA -0.150 54.611 54.840 -0.131 0.000 0.905 65 L CB 1.050 43.157 42.059 0.080 0.000 1.138 65 L HN 0.446 nan 8.230 nan 0.000 0.475 66 R N 1.877 122.329 120.500 -0.079 0.000 2.401 66 R HA 0.392 4.732 4.340 -0.000 0.000 0.299 66 R C -0.290 176.107 176.300 0.162 0.000 1.064 66 R CA 0.025 56.098 56.100 -0.045 0.000 1.000 66 R CB 0.694 30.940 30.300 -0.090 0.000 0.973 66 R HN 0.476 nan 8.270 nan 0.000 0.438 67 T N 4.143 118.783 114.554 0.142 0.000 3.016 67 T HA 0.146 4.496 4.350 -0.000 0.000 0.335 67 T C -0.732 174.033 174.700 0.108 0.000 1.176 67 T CA -0.617 61.679 62.100 0.328 0.000 0.987 67 T CB -0.131 68.894 68.868 0.263 0.000 1.073 67 T HN 0.428 nan 8.240 nan 0.000 0.547 68 H N 3.005 122.175 119.070 0.167 0.000 2.803 68 H HA 0.333 4.889 4.556 -0.000 0.000 0.330 68 H C 0.789 176.148 175.328 0.052 0.000 1.057 68 H CA 0.245 56.353 56.048 0.100 0.000 1.458 68 H CB 0.486 30.326 29.762 0.128 0.000 1.470 68 H HN 0.389 nan 8.280 nan 0.000 0.560 69 N N 2.094 120.863 118.700 0.116 0.000 2.619 69 N HA 0.602 5.342 4.740 -0.000 0.000 0.294 69 N C -0.743 174.808 175.510 0.068 0.000 1.279 69 N CA -0.806 52.282 53.050 0.064 0.000 0.867 69 N CB 2.124 40.628 38.487 0.027 0.000 1.329 69 N HN 0.483 nan 8.380 nan 0.000 0.557 70 R N 0.505 121.028 120.500 0.040 0.000 4.887 70 R HA 0.129 4.469 4.340 -0.000 0.000 0.269 70 R C -2.016 174.295 176.300 0.018 0.000 0.993 70 R CA -0.472 55.648 56.100 0.034 0.000 1.421 70 R CB 0.376 30.701 30.300 0.042 0.000 1.236 70 R HN 0.442 nan 8.270 nan 0.000 0.603 71 L N 4.431 125.662 121.223 0.014 0.000 2.334 71 L HA 0.804 5.144 4.340 -0.000 0.000 0.275 71 L C -1.204 175.670 176.870 0.007 0.000 1.036 71 L CA -0.327 54.517 54.840 0.008 0.000 0.807 71 L CB 2.093 44.156 42.059 0.006 0.000 1.231 71 L HN 0.368 nan 8.230 nan 0.000 0.438 72 V N 3.250 123.166 119.914 0.004 0.000 2.969 72 V HA 0.530 4.650 4.120 -0.000 0.000 0.304 72 V C -1.085 175.010 176.094 0.001 0.000 1.192 72 V CA -0.926 61.376 62.300 0.003 0.000 0.962 72 V CB 2.059 33.883 31.823 0.002 0.000 1.045 72 V HN 0.777 nan 8.190 nan 0.000 0.428 73 D N 2.681 123.081 120.400 0.001 0.000 2.506 73 D HA 0.718 5.358 4.640 -0.000 0.000 0.254 73 D C -0.528 175.772 176.300 -0.001 0.000 1.089 73 D CA -0.293 53.707 54.000 -0.000 0.000 1.050 73 D CB 2.765 43.565 40.800 0.000 0.000 1.221 73 D HN 0.638 nan 8.370 nan 0.000 0.589 74 I N -0.796 119.773 120.570 -0.001 0.000 2.642 74 I HA 0.232 4.402 4.170 -0.000 0.000 0.273 74 I C 1.213 177.330 176.117 -0.001 0.000 1.208 74 I CA -0.655 60.645 61.300 -0.001 0.000 1.037 74 I CB 0.693 38.691 38.000 -0.002 0.000 1.253 74 I HN 0.352 nan 8.210 nan 0.000 0.504 75 I N 0.143 120.713 120.570 -0.001 0.000 2.423 75 I HA -0.121 4.049 4.170 -0.000 0.000 0.254 75 I C 0.724 176.841 176.117 -0.001 0.000 1.151 75 I CA 1.393 62.693 61.300 -0.001 0.000 1.421 75 I CB -0.386 37.614 38.000 -0.000 0.000 1.079 75 I HN 0.606 nan 8.210 nan 0.000 0.431 76 N N 3.156 121.856 118.700 -0.001 0.000 2.801 76 N HA 0.262 5.002 4.740 -0.000 0.000 0.235 76 N C -2.241 173.269 175.510 -0.001 0.000 1.069 76 N CA -2.602 50.447 53.050 -0.001 0.000 0.946 76 N CB 0.593 39.079 38.487 -0.001 0.000 1.212 76 N HN 0.116 nan 8.380 nan 0.000 0.509 77 P HA 0.046 nan 4.420 nan 0.000 0.228 77 P C -0.796 176.503 177.300 -0.002 0.000 1.748 77 P CA -0.242 62.857 63.100 -0.002 0.000 0.909 77 P CB -0.596 31.103 31.700 -0.002 0.000 1.882 78 N N 0.558 119.257 118.700 -0.002 0.000 2.413 78 N HA 0.116 4.856 4.740 -0.000 0.000 0.266 78 N C 0.411 175.920 175.510 -0.002 0.000 1.238 78 N CA -0.509 52.540 53.050 -0.002 0.000 0.972 78 N CB 0.752 39.238 38.487 -0.001 0.000 1.210 78 N HN -0.136 nan 8.380 nan 0.000 0.547 79 R N 0.097 120.596 120.500 -0.002 0.000 3.541 79 R HA 0.150 4.490 4.340 -0.000 0.000 0.277 79 R C 0.418 176.717 176.300 -0.002 0.000 1.539 79 R CA -0.171 55.928 56.100 -0.002 0.000 1.338 79 R CB -0.423 29.876 30.300 -0.002 0.000 1.343 79 R HN 0.584 nan 8.270 nan 0.000 0.623 80 K N -0.076 120.323 120.400 -0.002 0.000 2.431 80 K HA 0.039 4.359 4.320 -0.000 0.000 0.213 80 K C 1.535 178.134 176.600 -0.002 0.000 1.258 80 K CA 1.452 57.737 56.287 -0.002 0.000 0.845 80 K CB -0.231 32.268 32.500 -0.002 0.000 1.498 80 K HN 0.128 nan 8.250 nan 0.000 0.451 81 T N 2.680 117.233 114.554 -0.002 0.000 2.592 81 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 81 T C 2.031 176.730 174.700 -0.003 0.000 1.060 81 T CA 1.759 63.857 62.100 -0.003 0.000 1.167 81 T CB -0.736 68.131 68.868 -0.003 0.000 0.863 81 T HN 0.143 nan 8.240 nan 0.000 0.431 82 I N 2.144 122.713 120.570 -0.003 0.000 2.356 82 I HA -0.307 3.863 4.170 -0.000 0.000 0.259 82 I C 2.395 178.510 176.117 -0.003 0.000 1.096 82 I CA 1.890 63.188 61.300 -0.003 0.000 1.389 82 I CB -1.234 36.764 38.000 -0.003 0.000 1.070 82 I HN 0.498 nan 8.210 nan 0.000 0.445 83 E N 0.450 120.648 120.200 -0.003 0.000 2.005 83 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 83 E C 1.873 178.471 176.600 -0.004 0.000 0.987 83 E CA 0.863 57.261 56.400 -0.003 0.000 0.814 83 E CB -0.200 29.498 29.700 -0.003 0.000 0.772 83 E HN 0.396 nan 8.360 nan 0.000 0.453 84 Q N 0.185 119.982 119.800 -0.004 0.000 2.576 84 Q HA -0.051 4.289 4.340 -0.000 0.000 0.218 84 Q C 1.031 177.028 176.000 -0.005 0.000 0.983 84 Q CA 0.798 56.599 55.803 -0.004 0.000 0.920 84 Q CB -0.003 28.733 28.738 -0.004 0.000 0.973 84 Q HN 0.283 nan 8.270 nan 0.000 0.528 85 L N -2.518 118.702 121.223 -0.005 0.000 3.468 85 L HA 0.186 4.526 4.340 -0.000 0.000 0.181 85 L C 1.518 178.384 176.870 -0.006 0.000 1.344 85 L CA -0.327 54.510 54.840 -0.006 0.000 1.236 85 L CB -0.674 41.382 42.059 -0.006 0.000 1.635 85 L HN 0.079 nan 8.230 nan 0.000 0.759 86 M N 0.723 120.319 119.600 -0.006 0.000 2.294 86 M HA -0.323 4.157 4.480 -0.000 0.000 0.249 86 M C 2.052 178.349 176.300 -0.006 0.000 1.068 86 M CA 3.266 58.562 55.300 -0.006 0.000 1.063 86 M CB -0.969 31.628 32.600 -0.005 0.000 1.315 86 M HN 0.724 nan 8.290 nan 0.000 0.417 87 T N -2.512 112.039 114.554 -0.005 0.000 2.980 87 T HA 0.153 4.503 4.350 -0.000 0.000 0.239 87 T C 0.629 175.326 174.700 -0.005 0.000 1.011 87 T CA -0.207 61.890 62.100 -0.005 0.000 1.171 87 T CB -0.634 68.232 68.868 -0.004 0.000 0.873 87 T HN 0.220 nan 8.240 nan 0.000 0.431 88 L N 3.278 124.498 121.223 -0.005 0.000 2.600 88 L HA 0.352 4.692 4.340 -0.000 0.000 0.278 88 L C -1.166 175.700 176.870 -0.006 0.000 1.139 88 L CA 0.148 54.985 54.840 -0.005 0.000 0.933 88 L CB -1.180 40.876 42.059 -0.005 0.000 1.266 88 L HN 0.250 nan 8.230 nan 0.000 0.471 89 D N 4.091 124.487 120.400 -0.007 0.000 2.552 89 D HA 0.524 5.164 4.640 -0.000 0.000 0.239 89 D C -0.708 175.587 176.300 -0.008 0.000 1.139 89 D CA -0.254 53.741 54.000 -0.008 0.000 0.914 89 D CB 2.084 42.879 40.800 -0.009 0.000 1.461 89 D HN 0.374 nan 8.370 nan 0.000 0.462 90 L N 1.151 122.368 121.223 -0.010 0.000 3.088 90 L HA 0.175 4.515 4.340 -0.000 0.000 0.337 90 L C -2.287 174.575 176.870 -0.012 0.000 1.293 90 L CA -0.716 54.118 54.840 -0.010 0.000 0.784 90 L CB 0.693 42.746 42.059 -0.010 0.000 1.215 90 L HN 0.108 nan 8.230 nan 0.000 0.581 91 P HA 0.054 nan 4.420 nan 0.000 0.266 91 P C 1.172 178.463 177.300 -0.015 0.000 1.419 91 P CA 0.199 63.289 63.100 -0.016 0.000 1.112 91 P CB 1.061 32.750 31.700 -0.019 0.000 1.438 92 T N 1.968 116.513 114.554 -0.014 0.000 2.737 92 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 92 T C 1.268 175.963 174.700 -0.008 0.000 1.040 92 T CA 2.212 64.306 62.100 -0.011 0.000 1.142 92 T CB -0.351 68.510 68.868 -0.012 0.000 0.861 92 T HN 0.575 nan 8.240 nan 0.000 0.456 93 G N -0.416 108.377 108.800 -0.013 0.000 4.660 93 G HA2 0.304 4.264 3.960 -0.000 0.000 0.217 93 G HA3 0.304 4.264 3.960 -0.000 0.000 0.217 93 G C -0.236 174.643 174.900 -0.035 0.000 0.646 93 G CA 0.047 45.140 45.100 -0.013 0.000 0.852 93 G HN 0.483 nan 8.290 nan 0.000 0.640 94 V N 0.808 120.700 119.914 -0.037 0.000 2.904 94 V HA 0.594 4.714 4.120 -0.000 0.000 0.305 94 V C 0.492 176.549 176.094 -0.062 0.000 1.067 94 V CA -0.608 61.661 62.300 -0.051 0.000 1.044 94 V CB 1.828 33.631 31.823 -0.033 0.000 1.050 94 V HN 0.255 nan 8.190 nan 0.000 0.475 95 E N 2.722 122.875 120.200 -0.078 0.000 2.318 95 E HA 0.599 4.949 4.350 -0.000 0.000 0.265 95 E C -0.811 175.762 176.600 -0.045 0.000 1.069 95 E CA -0.417 55.939 56.400 -0.073 0.000 0.893 95 E CB 1.130 30.771 29.700 -0.098 0.000 1.076 95 E HN 0.563 nan 8.360 nan 0.000 0.414 96 I N -0.457 120.090 120.570 -0.038 0.000 2.775 96 I HA 0.617 4.787 4.170 -0.000 0.000 0.295 96 I C -1.247 174.857 176.117 -0.022 0.000 1.287 96 I CA -0.831 60.453 61.300 -0.026 0.000 1.029 96 I CB 1.580 39.568 38.000 -0.021 0.000 1.282 96 I HN 0.407 nan 8.210 nan 0.000 0.426 97 E N 5.064 125.254 120.200 -0.017 0.000 2.408 97 E HA 0.733 5.083 4.350 -0.000 0.000 0.275 97 E C -1.385 175.209 176.600 -0.010 0.000 0.935 97 E CA -0.526 55.866 56.400 -0.013 0.000 0.775 97 E CB 3.032 32.724 29.700 -0.013 0.000 1.277 97 E HN 0.658 nan 8.360 nan 0.000 0.455 98 I N 0.906 121.471 120.570 -0.008 0.000 2.588 98 I HA 0.268 4.438 4.170 -0.000 0.000 0.278 98 I C -0.479 175.635 176.117 -0.005 0.000 1.144 98 I CA -0.616 60.680 61.300 -0.006 0.000 1.074 98 I CB 0.863 38.860 38.000 -0.006 0.000 1.235 98 I HN 0.106 nan 8.210 nan 0.000 0.472 99 K N 2.680 123.078 120.400 -0.005 0.000 2.331 99 K HA 0.958 5.278 4.320 -0.000 0.000 0.238 99 K C -0.215 176.383 176.600 -0.003 0.000 1.058 99 K CA -0.816 55.469 56.287 -0.004 0.000 0.871 99 K CB 2.242 34.740 32.500 -0.004 0.000 1.292 99 K HN 0.593 nan 8.250 nan 0.000 0.470 100 T N -3.747 110.806 114.554 -0.003 0.000 2.932 100 T HA 0.768 5.118 4.350 -0.000 0.000 0.318 100 T C -0.384 174.315 174.700 -0.002 0.000 1.265 100 T CA -0.552 61.547 62.100 -0.002 0.000 1.036 100 T CB 0.936 69.803 68.868 -0.002 0.000 1.209 100 T HN 0.752 nan 8.240 nan 0.000 0.484 101 V N 0.000 119.913 119.914 -0.001 0.000 2.409 101 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556