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 2wrq_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 V N 2.217 122.146 119.914 0.025 0.000 2.368 2 V HA 0.545 4.665 4.120 0.000 0.000 0.266 2 V C -0.367 175.725 176.094 -0.003 0.000 1.045 2 V CA 0.025 62.328 62.300 0.005 0.000 0.899 2 V CB 0.345 32.186 31.823 0.029 0.000 1.006 2 V HN 0.790 nan 8.190 nan 0.000 0.470 3 K N 5.646 126.026 120.400 -0.033 0.000 2.354 3 K HA 0.676 4.996 4.320 0.000 0.000 0.238 3 K C -0.785 175.770 176.600 -0.074 0.000 1.068 3 K CA -0.883 55.385 56.287 -0.032 0.000 0.925 3 K CB 2.107 34.593 32.500 -0.024 0.000 1.286 3 K HN 0.589 nan 8.250 nan 0.000 0.500 4 I N 2.889 123.423 120.570 -0.060 0.000 2.750 4 I HA 0.215 4.385 4.170 0.000 0.000 0.279 4 I C 0.112 176.182 176.117 -0.077 0.000 1.206 4 I CA -0.509 60.739 61.300 -0.087 0.000 1.101 4 I CB 0.478 38.441 38.000 -0.061 0.000 1.431 4 I HN 0.527 nan 8.210 nan 0.000 0.551 5 R N 3.153 123.604 120.500 -0.081 0.000 2.515 5 R HA 0.835 5.175 4.340 0.000 0.000 0.209 5 R C -0.856 175.404 176.300 -0.067 0.000 1.255 5 R CA -0.758 55.303 56.100 -0.066 0.000 1.006 5 R CB 0.367 30.639 30.300 -0.047 0.000 1.839 5 R HN 0.041 nan 8.270 nan 0.000 0.514 6 L N -1.029 120.178 121.223 -0.027 0.000 2.350 6 L HA 0.664 5.004 4.340 0.000 0.000 0.260 6 L C -1.073 175.798 176.870 0.001 0.000 1.015 6 L CA -0.825 54.034 54.840 0.032 0.000 0.821 6 L CB 2.127 44.284 42.059 0.162 0.000 1.370 6 L HN 0.871 nan 8.230 nan 0.000 0.416 7 A N 0.811 123.587 122.820 -0.073 0.000 2.330 7 A HA 0.673 4.993 4.320 0.000 0.000 0.313 7 A C -0.428 176.872 177.584 -0.473 0.000 1.124 7 A CA -0.636 51.201 52.037 -0.332 0.000 0.774 7 A CB 0.851 19.505 19.000 -0.577 0.000 1.198 7 A HN 0.660 nan 8.150 nan 0.000 0.465 8 R N 2.556 122.768 120.500 -0.481 0.000 2.441 8 R HA 0.355 4.695 4.340 0.000 0.000 0.300 8 R C -1.247 174.803 176.300 -0.416 0.000 1.284 8 R CA 0.147 55.928 56.100 -0.532 0.000 1.069 8 R CB -0.323 29.718 30.300 -0.431 0.000 1.087 8 R HN 0.582 nan 8.270 nan 0.000 0.519 9 F N 1.361 121.233 119.950 -0.130 0.000 2.410 9 F HA 0.604 5.131 4.527 0.000 0.000 0.324 9 F C 1.161 176.923 175.800 -0.064 0.000 1.093 9 F CA 0.074 58.038 58.000 -0.060 0.000 1.028 9 F CB 1.292 40.288 39.000 -0.006 0.000 1.309 9 F HN 0.649 nan 8.300 nan 0.000 0.499 10 G N 0.848 109.743 108.800 0.159 0.000 2.721 10 G HA2 -0.064 3.896 3.960 0.000 0.000 0.686 10 G HA3 -0.064 3.896 3.960 0.000 0.000 0.686 10 G C -0.241 174.672 174.900 0.021 0.000 1.236 10 G CA -0.686 44.438 45.100 0.040 0.000 0.786 10 G HN 0.731 nan 8.290 nan 0.000 0.616 11 S N 0.512 116.216 115.700 0.006 0.000 2.850 11 S HA 0.160 4.630 4.470 0.000 0.000 0.252 11 S C 1.132 175.733 174.600 0.002 0.000 1.410 11 S CA 0.798 59.003 58.200 0.009 0.000 1.006 11 S CB 0.177 63.388 63.200 0.019 0.000 0.912 11 S HN 0.864 nan 8.310 nan 0.000 0.533 12 K N -0.023 120.381 120.400 0.007 0.000 2.174 12 K HA 0.122 4.442 4.320 0.000 0.000 0.275 12 K C 0.143 176.766 176.600 0.039 0.000 1.015 12 K CA -0.279 55.973 56.287 -0.058 0.000 0.933 12 K CB 0.106 32.581 32.500 -0.041 0.000 1.025 12 K HN 0.663 nan 8.250 nan 0.000 0.463 13 H N -0.043 119.041 119.070 0.024 0.000 4.210 13 H HA -0.253 4.303 4.556 0.000 0.000 0.165 13 H C -0.333 175.025 175.328 0.050 0.000 0.866 13 H CA 1.576 57.644 56.048 0.034 0.000 1.239 13 H CB -0.927 28.850 29.762 0.025 0.000 0.978 13 H HN 0.642 nan 8.280 nan 0.000 0.391 14 N N 1.908 120.693 118.700 0.142 0.000 3.114 14 N HA 0.229 4.969 4.740 0.000 0.000 0.289 14 N C -2.798 172.828 175.510 0.194 0.000 1.519 14 N CA -1.619 51.525 53.050 0.157 0.000 1.026 14 N CB 0.800 39.362 38.487 0.124 0.000 1.306 14 N HN 0.065 nan 8.380 nan 0.000 0.495 15 P HA 0.147 nan 4.420 nan 0.000 0.271 15 P C -0.673 176.797 177.300 0.284 0.000 1.233 15 P CA 0.307 63.470 63.100 0.105 0.000 0.789 15 P CB 0.515 32.303 31.700 0.148 0.000 0.951 16 H N -1.532 117.572 119.070 0.056 0.000 3.757 16 H HA 0.201 4.757 4.556 0.000 0.000 0.214 16 H C -0.625 174.891 175.328 0.314 0.000 1.275 16 H CA -0.266 55.898 56.048 0.193 0.000 1.205 16 H CB -1.228 28.612 29.762 0.130 0.000 2.906 16 H HN 0.258 nan 8.280 nan 0.000 0.550 17 Y N 0.845 121.319 120.300 0.290 0.000 3.211 17 Y HA -0.178 4.372 4.550 0.000 0.000 0.351 17 Y C 1.152 177.246 175.900 0.325 0.000 1.266 17 Y CA 0.993 59.254 58.100 0.269 0.000 1.518 17 Y CB 0.392 39.031 38.460 0.298 0.000 1.236 17 Y HN 0.302 nan 8.280 nan 0.000 0.644 18 R N 2.924 123.655 120.500 0.385 0.000 2.451 18 R HA 0.366 4.706 4.340 0.000 0.000 0.307 18 R C -1.395 174.976 176.300 0.118 0.000 0.965 18 R CA -0.799 55.492 56.100 0.317 0.000 0.865 18 R CB 0.558 31.132 30.300 0.456 0.000 1.174 18 R HN 0.590 nan 8.270 nan 0.000 0.455 19 I N 5.218 125.848 120.570 0.099 0.000 2.587 19 I HA 0.076 4.246 4.170 0.000 0.000 0.284 19 I C 0.084 176.143 176.117 -0.098 0.000 1.134 19 I CA 0.625 61.917 61.300 -0.013 0.000 1.410 19 I CB 0.911 38.900 38.000 -0.018 0.000 1.392 19 I HN 0.417 nan 8.210 nan 0.000 0.545 20 V N 7.294 127.107 119.914 -0.169 0.000 3.258 20 V HA 0.411 4.531 4.120 0.000 0.000 0.299 20 V C -1.056 174.887 176.094 -0.251 0.000 1.376 20 V CA -0.755 61.384 62.300 -0.268 0.000 1.063 20 V CB 2.922 34.397 31.823 -0.581 0.000 1.103 20 V HN 0.378 nan 8.190 nan 0.000 0.451 21 V N 2.871 122.601 119.914 -0.308 0.000 2.481 21 V HA 0.944 5.064 4.120 0.000 0.000 0.286 21 V C -0.349 175.602 176.094 -0.238 0.000 1.042 21 V CA 1.004 63.062 62.300 -0.402 0.000 0.928 21 V CB 1.506 32.771 31.823 -0.930 0.000 0.986 21 V HN 1.353 nan 8.190 nan 0.000 0.462 22 T N 3.546 117.990 114.554 -0.183 0.000 3.289 22 T HA 0.164 4.514 4.350 0.000 0.000 0.370 22 T C -0.939 173.724 174.700 -0.061 0.000 1.546 22 T CA -0.520 61.534 62.100 -0.076 0.000 1.144 22 T CB 1.197 70.075 68.868 0.016 0.000 1.379 22 T HN 0.928 nan 8.240 nan 0.000 0.478 23 D N 3.876 124.253 120.400 -0.038 0.000 2.426 23 D HA 0.146 4.786 4.640 0.000 0.000 0.271 23 D C 1.782 178.076 176.300 -0.011 0.000 1.376 23 D CA 0.927 54.916 54.000 -0.018 0.000 1.149 23 D CB 0.164 40.961 40.800 -0.004 0.000 1.118 23 D HN 0.937 nan 8.370 nan 0.000 0.529 24 A N 5.733 128.545 122.820 -0.014 0.000 1.751 24 A HA -0.408 3.912 4.320 0.000 0.000 0.294 24 A C 2.146 179.726 177.584 -0.006 0.000 3.164 24 A CA 2.445 54.476 52.037 -0.010 0.000 0.852 24 A CB -0.905 18.092 19.000 -0.005 0.000 0.808 24 A HN 0.738 nan 8.150 nan 0.000 0.555 25 R N -1.155 119.344 120.500 -0.002 0.000 2.200 25 R HA -0.073 4.267 4.340 0.000 0.000 0.234 25 R C 1.057 177.357 176.300 -0.001 0.000 1.127 25 R CA 0.689 56.788 56.100 -0.001 0.000 0.989 25 R CB -0.275 30.026 30.300 0.001 0.000 0.869 25 R HN 0.498 nan 8.270 nan 0.000 0.459 26 R N 2.270 122.770 120.500 -0.001 0.000 2.971 26 R HA -0.046 4.294 4.340 0.000 0.000 0.278 26 R C 0.406 176.705 176.300 -0.001 0.000 1.022 26 R CA 0.604 56.705 56.100 0.002 0.000 1.187 26 R CB 0.085 30.392 30.300 0.011 0.000 1.126 26 R HN 0.161 nan 8.270 nan 0.000 0.510 27 K N 1.136 121.536 120.400 -0.001 0.000 2.130 27 K HA 0.183 4.503 4.320 0.000 0.000 0.268 27 K C 0.798 177.389 176.600 -0.016 0.000 0.983 27 K CA -0.583 55.699 56.287 -0.009 0.000 0.893 27 K CB 1.807 34.302 32.500 -0.009 0.000 1.066 27 K HN 0.517 nan 8.250 nan 0.000 0.450 28 R N 1.861 122.344 120.500 -0.029 0.000 2.317 28 R HA -0.264 4.076 4.340 0.000 0.000 0.222 28 R C 0.477 176.731 176.300 -0.076 0.000 1.087 28 R CA 2.764 58.834 56.100 -0.049 0.000 0.840 28 R CB -0.485 29.781 30.300 -0.056 0.000 0.874 28 R HN 0.762 nan 8.270 nan 0.000 0.418 29 D N 0.257 120.590 120.400 -0.111 0.000 2.358 29 D HA 0.082 4.722 4.640 0.000 0.000 0.241 29 D C 0.300 176.577 176.300 -0.038 0.000 1.094 29 D CA 1.005 54.906 54.000 -0.164 0.000 0.907 29 D CB -0.249 40.433 40.800 -0.197 0.000 0.893 29 D HN 0.471 nan 8.370 nan 0.000 0.528 30 G N 0.347 109.147 108.800 0.000 0.000 2.507 30 G HA2 0.103 4.063 3.960 0.000 0.000 0.271 30 G HA3 0.103 4.063 3.960 0.000 0.000 0.271 30 G C 0.069 175.023 174.900 0.090 0.000 1.189 30 G CA -0.665 44.456 45.100 0.034 0.000 0.859 30 G HN 0.009 nan 8.290 nan 0.000 0.542 31 K N 0.234 120.664 120.400 0.050 0.000 2.548 31 K HA -0.057 4.263 4.320 0.000 0.000 0.277 31 K C -0.305 176.324 176.600 0.048 0.000 1.001 31 K CA 0.660 56.944 56.287 -0.005 0.000 1.102 31 K CB -0.009 32.458 32.500 -0.054 0.000 0.848 31 K HN 0.569 nan 8.250 nan 0.000 0.487 32 Y N 2.154 122.447 120.300 -0.012 0.000 2.805 32 Y HA 0.377 4.927 4.550 0.000 0.000 0.321 32 Y C 0.666 176.535 175.900 -0.053 0.000 1.203 32 Y CA -1.341 56.734 58.100 -0.043 0.000 1.165 32 Y CB 0.188 38.622 38.460 -0.044 0.000 1.371 32 Y HN 0.198 nan 8.280 nan 0.000 0.564 33 I N 0.147 120.820 120.570 0.172 0.000 3.158 33 I HA 0.111 4.281 4.170 0.000 0.000 0.224 33 I C 0.458 176.636 176.117 0.102 0.000 1.041 33 I CA 0.679 61.990 61.300 0.019 0.000 1.433 33 I CB -0.946 36.966 38.000 -0.146 0.000 1.288 33 I HN 0.779 nan 8.210 nan 0.000 0.424 34 E N 1.555 121.856 120.200 0.170 0.000 2.266 34 E HA 0.177 4.527 4.350 0.000 0.000 0.268 34 E C -0.774 175.972 176.600 0.243 0.000 0.879 34 E CA -0.656 55.888 56.400 0.240 0.000 0.762 34 E CB 2.563 32.398 29.700 0.224 0.000 1.199 34 E HN 0.071 nan 8.360 nan 0.000 0.422 35 K N 3.818 124.398 120.400 0.300 0.000 2.258 35 K HA 0.171 4.491 4.320 0.000 0.000 0.264 35 K C 0.742 177.393 176.600 0.085 0.000 1.007 35 K CA 0.086 56.445 56.287 0.121 0.000 0.941 35 K CB 0.440 33.042 32.500 0.170 0.000 0.966 35 K HN 0.619 nan 8.250 nan 0.000 0.480 36 I N -0.757 119.833 120.570 0.033 0.000 4.774 36 I HA 0.351 4.521 4.170 0.000 0.000 0.330 36 I C 0.722 176.864 176.117 0.041 0.000 1.287 36 I CA -0.544 60.785 61.300 0.049 0.000 1.311 36 I CB 1.009 39.025 38.000 0.027 0.000 1.315 36 I HN 0.678 nan 8.210 nan 0.000 0.459 37 G N 1.132 109.968 108.800 0.060 0.000 2.321 37 G HA2 0.358 4.318 3.960 0.000 0.000 0.298 37 G HA3 0.358 4.318 3.960 0.000 0.000 0.298 37 G C -1.759 173.243 174.900 0.169 0.000 1.385 37 G CA -0.545 44.598 45.100 0.071 0.000 0.856 37 G HN 0.231 nan 8.290 nan 0.000 0.584 38 Y N -1.639 118.707 120.300 0.076 0.000 2.730 38 Y HA 0.913 5.463 4.550 0.000 0.000 0.325 38 Y C -0.698 175.329 175.900 0.212 0.000 1.132 38 Y CA -1.976 56.214 58.100 0.150 0.000 1.206 38 Y CB 1.872 40.426 38.460 0.157 0.000 1.390 38 Y HN 1.078 nan 8.280 nan 0.000 0.555 39 Y N 0.584 121.074 120.300 0.318 0.000 2.424 39 Y HA 0.341 4.891 4.550 0.000 0.000 0.323 39 Y C -2.378 173.681 175.900 0.265 0.000 1.174 39 Y CA -1.506 56.705 58.100 0.184 0.000 1.060 39 Y CB 1.747 40.249 38.460 0.071 0.000 1.314 39 Y HN 0.814 nan 8.280 nan 0.000 0.439 40 D N 9.124 129.377 120.400 -0.245 0.000 2.454 40 D HA 0.375 5.015 4.640 0.000 0.000 0.247 40 D C -1.992 174.004 176.300 -0.506 0.000 1.129 40 D CA -2.483 51.288 54.000 -0.382 0.000 0.877 40 D CB 2.284 42.956 40.800 -0.213 0.000 1.082 40 D HN 0.362 nan 8.370 nan 0.000 0.537 41 P HA -0.222 nan 4.420 nan 0.000 0.213 41 P C 0.954 178.137 177.300 -0.194 0.000 1.176 41 P CA 1.035 63.917 63.100 -0.363 0.000 0.919 41 P CB 0.298 31.953 31.700 -0.076 0.000 0.791 42 R N -0.104 120.300 120.500 -0.161 0.000 2.395 42 R HA -0.036 4.304 4.340 0.000 0.000 0.203 42 R C 0.822 176.954 176.300 -0.280 0.000 1.076 42 R CA 0.386 56.392 56.100 -0.156 0.000 1.059 42 R CB -0.834 29.412 30.300 -0.089 0.000 0.860 42 R HN 0.256 nan 8.270 nan 0.000 0.476 43 K N 0.088 120.241 120.400 -0.411 0.000 3.012 43 K HA -0.181 4.139 4.320 0.000 0.000 0.259 43 K C -0.398 175.862 176.600 -0.566 0.000 0.989 43 K CA 1.241 57.032 56.287 -0.826 0.000 0.728 43 K CB -2.042 29.696 32.500 -1.270 0.000 1.260 43 K HN 0.385 nan 8.250 nan 0.000 0.480 44 T N -1.032 113.352 114.554 -0.283 0.000 2.729 44 T HA 0.412 4.762 4.350 0.000 0.000 0.296 44 T C -0.053 174.599 174.700 -0.080 0.000 0.928 44 T CA -0.109 61.897 62.100 -0.157 0.000 1.045 44 T CB 1.341 70.171 68.868 -0.064 0.000 0.902 44 T HN 0.269 nan 8.240 nan 0.000 0.500 45 T N 4.934 119.445 114.554 -0.072 0.000 0.679 45 T HA -0.038 4.312 4.350 0.000 0.000 0.761 45 T C -2.314 172.442 174.700 0.093 0.000 0.989 45 T CA -0.476 61.644 62.100 0.034 0.000 4.013 45 T CB -0.531 68.403 68.868 0.109 0.000 2.270 45 T HN 0.588 nan 8.240 nan 0.000 0.397 46 P HA 0.134 nan 4.420 nan 0.000 0.288 46 P C -0.029 177.502 177.300 0.384 0.000 1.448 46 P CA 0.851 64.103 63.100 0.254 0.000 0.764 46 P CB -0.092 31.696 31.700 0.147 0.000 1.472 47 D N 0.488 121.134 120.400 0.411 0.000 2.656 47 D HA 0.077 4.717 4.640 0.000 0.000 0.303 47 D C 0.062 176.655 176.300 0.488 0.000 1.199 47 D CA -0.775 53.435 54.000 0.351 0.000 0.797 47 D CB -0.095 40.862 40.800 0.263 0.000 1.170 47 D HN 0.092 nan 8.370 nan 0.000 0.509 48 W N 3.114 124.477 121.300 0.104 0.000 2.771 48 W HA 0.574 5.234 4.660 0.000 0.000 0.412 48 W C -1.205 175.316 176.519 0.003 0.000 0.965 48 W CA -0.837 56.563 57.345 0.093 0.000 2.045 48 W CB -0.437 29.016 29.460 -0.011 0.000 1.176 48 W HN 0.134 nan 8.180 nan 0.000 0.634 49 L N 1.690 122.664 121.223 -0.414 0.000 2.982 49 L HA 0.482 4.822 4.340 0.000 0.000 0.262 49 L C -1.494 175.001 176.870 -0.626 0.000 0.932 49 L CA -0.786 53.692 54.840 -0.603 0.000 1.058 49 L CB 1.102 42.795 42.059 -0.609 0.000 1.665 49 L HN 0.032 nan 8.230 nan 0.000 0.499 50 K N 3.461 123.424 120.400 -0.728 0.000 2.509 50 K HA 0.941 5.261 4.320 0.000 0.000 0.266 50 K C -2.042 174.375 176.600 -0.304 0.000 0.987 50 K CA -0.655 55.363 56.287 -0.449 0.000 0.868 50 K CB 2.702 34.959 32.500 -0.405 0.000 1.421 50 K HN 0.463 nan 8.250 nan 0.000 0.444 51 V N 1.758 121.571 119.914 -0.169 0.000 2.775 51 V HA 0.078 4.198 4.120 0.000 0.000 0.295 51 V C -1.138 174.922 176.094 -0.056 0.000 1.226 51 V CA -0.995 61.245 62.300 -0.101 0.000 0.934 51 V CB 1.665 33.420 31.823 -0.113 0.000 1.056 51 V HN 0.836 nan 8.190 nan 0.000 0.436 52 D N 3.468 123.861 120.400 -0.012 0.000 2.540 52 D HA 0.120 4.760 4.640 0.000 0.000 0.237 52 D C 1.447 177.747 176.300 -0.001 0.000 1.181 52 D CA 0.625 54.629 54.000 0.006 0.000 1.119 52 D CB 0.774 41.598 40.800 0.039 0.000 1.119 52 D HN 0.544 nan 8.370 nan 0.000 0.498 53 V N 1.903 121.799 119.914 -0.029 0.000 2.230 53 V HA -0.383 3.737 4.120 0.000 0.000 0.256 53 V C 2.016 178.096 176.094 -0.022 0.000 1.064 53 V CA 1.734 64.008 62.300 -0.043 0.000 1.050 53 V CB -0.768 31.024 31.823 -0.051 0.000 0.666 53 V HN 0.361 nan 8.190 nan 0.000 0.457 54 E N 0.377 120.569 120.200 -0.013 0.000 2.132 54 E HA -0.290 4.060 4.350 0.000 0.000 0.218 54 E C 2.347 178.955 176.600 0.013 0.000 1.058 54 E CA 2.390 58.789 56.400 -0.003 0.000 0.882 54 E CB -0.618 29.082 29.700 0.000 0.000 0.774 54 E HN 0.640 nan 8.360 nan 0.000 0.467 55 R N 0.152 120.664 120.500 0.021 0.000 2.081 55 R HA -0.009 4.331 4.340 0.000 0.000 0.235 55 R C 2.367 178.738 176.300 0.118 0.000 1.131 55 R CA 1.082 57.200 56.100 0.030 0.000 0.960 55 R CB -0.741 29.601 30.300 0.069 0.000 0.856 55 R HN 0.231 nan 8.270 nan 0.000 0.436 56 A N 1.357 124.239 122.820 0.104 0.000 1.948 56 A HA -0.212 4.108 4.320 0.000 0.000 0.220 56 A C 2.239 179.876 177.584 0.088 0.000 1.177 56 A CA 1.520 53.621 52.037 0.106 0.000 0.636 56 A CB -0.367 18.626 19.000 -0.012 0.000 0.815 56 A HN 0.269 nan 8.150 nan 0.000 0.449 57 R N -2.514 118.005 120.500 0.031 0.000 2.075 57 R HA -0.052 4.288 4.340 0.000 0.000 0.226 57 R C 2.167 178.503 176.300 0.060 0.000 1.114 57 R CA 1.240 57.343 56.100 0.006 0.000 0.972 57 R CB -0.581 29.699 30.300 -0.034 0.000 0.869 57 R HN 0.635 nan 8.270 nan 0.000 0.437 58 Y N 0.722 120.941 120.300 -0.134 0.000 2.030 58 Y HA -0.331 4.219 4.550 0.000 0.000 0.272 58 Y C 1.623 177.386 175.900 -0.229 0.000 1.185 58 Y CA 1.558 59.504 58.100 -0.256 0.000 1.120 58 Y CB -0.842 37.340 38.460 -0.463 0.000 0.955 58 Y HN 0.081 nan 8.280 nan 0.000 0.495 59 W N 0.134 121.686 121.300 0.421 0.000 2.359 59 W HA -0.212 4.448 4.660 0.000 0.000 0.275 59 W C 2.188 178.785 176.519 0.131 0.000 1.217 59 W CA 1.089 58.597 57.345 0.271 0.000 1.196 59 W CB -0.277 29.252 29.460 0.115 0.000 1.129 59 W HN 0.159 nan 8.180 nan 0.000 0.566 60 L N -0.585 120.789 121.223 0.252 0.000 2.221 60 L HA -0.087 4.253 4.340 0.000 0.000 0.202 60 L C 2.653 179.572 176.870 0.081 0.000 1.074 60 L CA 1.154 56.083 54.840 0.148 0.000 0.795 60 L CB -1.187 40.924 42.059 0.087 0.000 0.960 60 L HN -0.110 nan 8.230 nan 0.000 0.458 61 S N 0.238 115.948 115.700 0.016 0.000 2.493 61 S HA -0.104 4.366 4.470 0.000 0.000 0.243 61 S C 1.412 175.968 174.600 -0.074 0.000 0.991 61 S CA 1.115 59.282 58.200 -0.055 0.000 0.957 61 S CB -0.588 62.529 63.200 -0.137 0.000 0.756 61 S HN 0.359 nan 8.310 nan 0.000 0.521 62 V N -3.575 116.322 119.914 -0.027 0.000 3.477 62 V HA 0.716 4.836 4.120 0.000 0.000 0.297 62 V C 0.889 177.041 176.094 0.097 0.000 1.433 62 V CA -0.228 62.071 62.300 -0.002 0.000 1.052 62 V CB -0.620 31.186 31.823 -0.029 0.000 0.895 62 V HN 0.821 nan 8.190 nan 0.000 0.438 63 G N 0.384 109.253 108.800 0.115 0.000 3.026 63 G HA2 0.348 4.308 3.960 0.000 0.000 0.252 63 G HA3 0.348 4.308 3.960 0.000 0.000 0.252 63 G C -0.237 174.756 174.900 0.154 0.000 1.070 63 G CA -0.033 45.138 45.100 0.119 0.000 1.183 63 G HN 1.674 nan 8.290 nan 0.000 0.571 64 A N 1.777 124.695 122.820 0.165 0.000 2.330 64 A HA 0.822 5.142 4.320 0.000 0.000 0.313 64 A C -0.031 177.610 177.584 0.096 0.000 1.124 64 A CA -0.643 51.481 52.037 0.145 0.000 0.774 64 A CB 1.236 20.362 19.000 0.210 0.000 1.198 64 A HN 0.427 nan 8.150 nan 0.000 0.465 65 Q N 2.490 122.326 119.800 0.059 0.000 2.360 65 Q HA 0.381 4.721 4.340 0.000 0.000 0.254 65 Q C -2.577 173.439 176.000 0.027 0.000 0.975 65 Q CA -1.896 53.935 55.803 0.046 0.000 0.912 65 Q CB 1.254 30.011 28.738 0.031 0.000 1.212 65 Q HN 0.436 nan 8.270 nan 0.000 0.452 66 P HA 0.204 nan 4.420 nan 0.000 0.279 66 P C 0.008 177.307 177.300 -0.001 0.000 1.282 66 P CA -0.217 62.893 63.100 0.017 0.000 0.788 66 P CB 0.700 32.431 31.700 0.052 0.000 1.139 67 T N -0.838 113.702 114.554 -0.023 0.000 2.833 67 T HA 0.073 4.423 4.350 0.000 0.000 0.312 67 T C 0.931 175.613 174.700 -0.030 0.000 1.085 67 T CA -0.093 61.987 62.100 -0.033 0.000 0.955 67 T CB -0.081 68.754 68.868 -0.056 0.000 1.353 67 T HN 0.341 nan 8.240 nan 0.000 0.544 68 D N 0.500 120.876 120.400 -0.040 0.000 2.240 68 D HA -0.016 4.624 4.640 0.000 0.000 0.206 68 D C 2.306 178.571 176.300 -0.058 0.000 0.963 68 D CA 1.211 55.187 54.000 -0.040 0.000 0.863 68 D CB -0.146 40.632 40.800 -0.037 0.000 0.973 68 D HN 0.661 nan 8.370 nan 0.000 0.501 69 T N -1.884 112.618 114.554 -0.086 0.000 3.065 69 T HA 0.298 4.648 4.350 0.000 0.000 0.252 69 T C 1.782 176.382 174.700 -0.166 0.000 1.099 69 T CA 0.718 62.739 62.100 -0.132 0.000 1.063 69 T CB 0.416 69.180 68.868 -0.174 0.000 0.948 69 T HN -0.029 nan 8.240 nan 0.000 0.506 70 A N 1.556 124.302 122.820 -0.124 0.000 1.935 70 A HA 0.277 4.597 4.320 0.000 0.000 0.214 70 A C 2.402 179.955 177.584 -0.051 0.000 1.178 70 A CA 0.994 52.962 52.037 -0.116 0.000 0.640 70 A CB -0.587 18.362 19.000 -0.084 0.000 0.825 70 A HN 0.448 nan 8.150 nan 0.000 0.447 71 R N 0.393 120.887 120.500 -0.009 0.000 2.094 71 R HA -0.179 4.161 4.340 0.000 0.000 0.239 71 R C 2.417 178.763 176.300 0.076 0.000 1.137 71 R CA 2.128 58.273 56.100 0.074 0.000 0.943 71 R CB -0.437 29.879 30.300 0.027 0.000 0.850 71 R HN 0.589 nan 8.270 nan 0.000 0.433 72 R N 0.321 120.814 120.500 -0.011 0.000 2.080 72 R HA -0.144 4.196 4.340 0.000 0.000 0.236 72 R C 2.135 178.401 176.300 -0.056 0.000 1.137 72 R CA 1.995 58.075 56.100 -0.033 0.000 0.943 72 R CB -0.613 29.645 30.300 -0.070 0.000 0.846 72 R HN 0.334 nan 8.270 nan 0.000 0.431 73 L N 0.987 122.133 121.223 -0.128 0.000 2.261 73 L HA -0.161 4.179 4.340 0.000 0.000 0.216 73 L C 2.357 179.160 176.870 -0.112 0.000 1.114 73 L CA 0.849 55.586 54.840 -0.171 0.000 0.777 73 L CB -0.162 41.732 42.059 -0.274 0.000 0.910 73 L HN 0.314 nan 8.230 nan 0.000 0.440 74 L N -1.266 119.929 121.223 -0.046 0.000 2.162 74 L HA -0.101 4.239 4.340 0.000 0.000 0.205 74 L C 2.702 179.606 176.870 0.056 0.000 1.086 74 L CA 0.676 55.499 54.840 -0.028 0.000 0.778 74 L CB -0.348 41.700 42.059 -0.018 0.000 0.928 74 L HN 0.163 nan 8.230 nan 0.000 0.446 75 R N 0.048 120.638 120.500 0.151 0.000 2.115 75 R HA -0.203 4.137 4.340 0.000 0.000 0.230 75 R C 2.251 178.584 176.300 0.055 0.000 1.111 75 R CA 1.380 57.583 56.100 0.171 0.000 0.976 75 R CB -0.004 30.351 30.300 0.091 0.000 0.870 75 R HN 0.364 nan 8.270 nan 0.000 0.445 76 Q N -0.781 119.013 119.800 -0.009 0.000 2.245 76 Q HA -0.002 4.338 4.340 0.000 0.000 0.201 76 Q C 1.103 177.060 176.000 -0.070 0.000 0.955 76 Q CA 1.080 56.852 55.803 -0.051 0.000 0.870 76 Q CB 0.231 28.909 28.738 -0.100 0.000 0.945 76 Q HN 0.353 nan 8.270 nan 0.000 0.461 77 A N 0.056 122.832 122.820 -0.073 0.000 2.337 77 A HA 0.327 4.647 4.320 0.000 0.000 0.227 77 A C 0.912 178.458 177.584 -0.064 0.000 1.259 77 A CA 0.403 52.384 52.037 -0.092 0.000 0.870 77 A CB -0.568 18.360 19.000 -0.120 0.000 0.927 77 A HN 0.408 nan 8.150 nan 0.000 0.497 78 G N -0.523 108.267 108.800 -0.015 0.000 2.172 78 G HA2 -0.139 3.821 3.960 0.000 0.000 0.244 78 G HA3 -0.139 3.821 3.960 0.000 0.000 0.244 78 G C 0.462 175.334 174.900 -0.046 0.000 0.743 78 G CA 0.453 45.560 45.100 0.012 0.000 1.146 78 G HN 0.705 nan 8.290 nan 0.000 0.327 79 V N 1.246 121.088 119.914 -0.120 0.000 3.307 79 V HA 0.158 4.278 4.120 0.000 0.000 0.244 79 V C 2.127 178.011 176.094 -0.350 0.000 1.196 79 V CA 1.535 63.638 62.300 -0.329 0.000 1.132 79 V CB -0.365 31.099 31.823 -0.598 0.000 0.875 79 V HN 0.533 nan 8.190 nan 0.000 0.468 80 F N 0.210 120.154 119.950 -0.010 0.000 2.473 80 F HA 0.299 4.826 4.527 0.000 0.000 0.294 80 F C 1.389 177.183 175.800 -0.009 0.000 1.103 80 F CA -0.399 57.596 58.000 -0.007 0.000 1.442 80 F CB -0.348 38.647 39.000 -0.009 0.000 1.097 80 F HN -0.103 nan 8.300 nan 0.000 0.547 81 R N 2.502 123.119 120.500 0.194 0.000 2.538 81 R HA -0.107 4.233 4.340 0.000 0.000 0.273 81 R C 1.073 177.409 176.300 0.059 0.000 0.967 81 R CA 0.641 56.801 56.100 0.100 0.000 1.101 81 R CB 0.319 30.660 30.300 0.068 0.000 0.908 81 R HN 0.286 nan 8.270 nan 0.000 0.411 82 Q N 2.935 122.763 119.800 0.046 0.000 2.040 82 Q HA 0.061 4.401 4.340 0.000 0.000 0.212 82 Q C -0.101 175.910 176.000 0.018 0.000 0.766 82 Q CA -0.027 55.792 55.803 0.028 0.000 0.967 82 Q CB 0.490 29.246 28.738 0.031 0.000 1.202 82 Q HN 0.767 nan 8.270 nan 0.000 0.446 83 E N 0.419 120.631 120.200 0.019 0.000 3.846 83 E HA -0.214 4.136 4.350 0.000 0.000 0.211 83 E C 0.228 176.835 176.600 0.011 0.000 1.174 83 E CA 2.083 58.491 56.400 0.013 0.000 2.184 83 E CB -1.934 27.771 29.700 0.009 0.000 1.798 83 E HN 0.735 nan 8.360 nan 0.000 0.356 84 A N 0.000 122.825 122.820 0.009 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486