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 1s98_1_B DATA FIRST_RESID 2 DATA SEQUENCE SITLSDSAAA RVNTFLANRG KGFGLRLGVR TSGCSGMAYV LEFVDEPTPE DATA SEQUENCE DIVFEDKGVK VVVDGKSMQF LDGTQLDFVK EGLNEGFKFT NPNVKDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.194 174.600 -0.677 0.000 1.055 2 S CA 0.000 57.946 58.200 -0.423 0.000 1.107 2 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 3 I N 2.703 122.571 120.570 -1.169 0.000 2.437 3 I HA 0.657 4.828 4.170 0.000 0.000 0.298 3 I C 0.738 176.696 176.117 -0.264 0.000 0.984 3 I CA -0.100 60.862 61.300 -0.564 0.000 1.214 3 I CB 0.948 38.648 38.000 -0.500 0.000 1.365 3 I HN 0.944 nan 8.210 nan 0.000 0.469 4 T N 3.651 118.125 114.554 -0.133 0.000 2.864 4 T HA 0.822 5.172 4.350 0.000 0.000 0.289 4 T C -0.777 173.900 174.700 -0.038 0.000 1.082 4 T CA -0.781 61.283 62.100 -0.061 0.000 1.009 4 T CB 2.170 71.012 68.868 -0.043 0.000 1.234 4 T HN 0.197 nan 8.240 nan 0.000 0.526 5 L N 1.880 123.091 121.223 -0.020 0.000 2.381 5 L HA 0.645 4.985 4.340 0.000 0.000 0.268 5 L C 0.633 177.497 176.870 -0.009 0.000 0.997 5 L CA -0.573 54.259 54.840 -0.013 0.000 0.818 5 L CB 2.320 44.376 42.059 -0.006 0.000 1.310 5 L HN 1.057 nan 8.230 nan 0.000 0.416 6 S N -0.222 115.475 115.700 -0.004 0.000 2.593 6 S HA 0.124 4.594 4.470 0.000 0.000 0.269 6 S C 0.614 175.208 174.600 -0.009 0.000 1.334 6 S CA -0.503 57.695 58.200 -0.004 0.000 1.015 6 S CB 0.620 63.820 63.200 0.001 0.000 0.912 6 S HN 0.629 nan 8.310 nan 0.000 0.541 7 D N 1.818 122.210 120.400 -0.013 0.000 2.133 7 D HA -0.158 4.483 4.640 0.000 0.000 0.192 7 D C 2.334 178.613 176.300 -0.035 0.000 1.001 7 D CA 2.087 56.072 54.000 -0.024 0.000 0.844 7 D CB -0.953 39.835 40.800 -0.021 0.000 0.944 7 D HN 0.752 nan 8.370 nan 0.000 0.447 8 S N 1.173 116.863 115.700 -0.017 0.000 2.370 8 S HA -0.129 4.342 4.470 0.000 0.000 0.226 8 S C 2.219 176.759 174.600 -0.098 0.000 1.033 8 S CA 1.369 59.556 58.200 -0.023 0.000 1.011 8 S CB -0.470 62.774 63.200 0.073 0.000 0.852 8 S HN 0.351 nan 8.310 nan 0.000 0.457 9 A N 2.228 125.034 122.820 -0.025 0.000 1.898 9 A HA 0.365 4.685 4.320 0.000 0.000 0.216 9 A C 2.532 180.095 177.584 -0.035 0.000 1.181 9 A CA 1.545 53.583 52.037 0.002 0.000 0.620 9 A CB -1.447 17.660 19.000 0.179 0.000 0.819 9 A HN 0.749 nan 8.150 nan 0.000 0.442 10 A N 0.026 122.822 122.820 -0.041 0.000 1.917 10 A HA 0.049 4.369 4.320 0.000 0.000 0.219 10 A C 2.475 179.991 177.584 -0.114 0.000 1.182 10 A CA 2.385 54.387 52.037 -0.059 0.000 0.633 10 A CB -0.964 18.011 19.000 -0.042 0.000 0.819 10 A HN 1.059 nan 8.150 nan 0.000 0.448 11 A N -1.253 121.477 122.820 -0.150 0.000 1.897 11 A HA -0.063 4.258 4.320 0.000 0.000 0.215 11 A C 2.217 179.622 177.584 -0.298 0.000 1.181 11 A CA 1.450 53.380 52.037 -0.179 0.000 0.620 11 A CB -0.395 18.512 19.000 -0.155 0.000 0.821 11 A HN 0.322 nan 8.150 nan 0.000 0.443 12 R N -0.240 119.984 120.500 -0.460 0.000 2.081 12 R HA -0.050 4.290 4.340 0.000 0.000 0.235 12 R C 2.031 177.805 176.300 -0.878 0.000 1.131 12 R CA 1.491 57.122 56.100 -0.782 0.000 0.960 12 R CB -1.158 28.451 30.300 -1.152 0.000 0.856 12 R HN 0.386 nan 8.270 nan 0.000 0.436 13 V N 1.577 121.243 119.914 -0.412 0.000 2.591 13 V HA -0.136 3.984 4.120 0.000 0.000 0.249 13 V C 1.898 177.950 176.094 -0.070 0.000 1.053 13 V CA 1.186 63.392 62.300 -0.157 0.000 1.068 13 V CB -0.438 31.383 31.823 -0.004 0.000 0.689 13 V HN 0.271 nan 8.190 nan 0.000 0.462 14 N N 0.396 119.022 118.700 -0.123 0.000 2.084 14 N HA -0.144 4.596 4.740 0.000 0.000 0.190 14 N C 1.935 177.395 175.510 -0.083 0.000 1.030 14 N CA 2.031 55.035 53.050 -0.076 0.000 0.849 14 N CB -0.521 37.919 38.487 -0.080 0.000 1.012 14 N HN 0.426 nan 8.380 nan 0.000 0.423 15 T N 1.327 115.782 114.554 -0.165 0.000 2.635 15 T HA -0.124 4.226 4.350 0.000 0.000 0.267 15 T C 1.563 176.261 174.700 -0.003 0.000 1.040 15 T CA 1.105 63.127 62.100 -0.130 0.000 1.156 15 T CB -0.434 68.291 68.868 -0.238 0.000 0.863 15 T HN 0.128 nan 8.240 nan 0.000 0.430 16 F N 0.849 120.828 119.950 0.049 0.000 2.408 16 F HA 0.114 4.641 4.527 -0.000 0.000 0.300 16 F C 1.990 177.743 175.800 -0.078 0.000 1.090 16 F CA -0.158 57.878 58.000 0.059 0.000 1.427 16 F CB -1.016 38.149 39.000 0.276 0.000 1.070 16 F HN 0.141 nan 8.300 nan 0.000 0.549 17 L N -1.089 120.184 121.223 0.083 0.000 2.071 17 L HA -0.012 4.328 4.340 0.000 0.000 0.201 17 L C 2.603 179.437 176.870 -0.061 0.000 1.076 17 L CA 0.813 55.627 54.840 -0.044 0.000 0.755 17 L CB -1.001 41.065 42.059 0.011 0.000 0.915 17 L HN 0.087 nan 8.230 nan 0.000 0.445 18 A N 1.356 124.159 122.820 -0.028 0.000 2.573 18 A HA -0.394 3.926 4.320 0.000 0.000 0.211 18 A C 1.630 179.201 177.584 -0.021 0.000 1.231 18 A CA 2.675 54.698 52.037 -0.023 0.000 0.977 18 A CB -1.563 17.428 19.000 -0.016 0.000 0.761 18 A HN 0.631 nan 8.150 nan 0.000 0.549 19 N N -0.041 118.663 118.700 0.005 0.000 2.403 19 N HA -0.315 4.425 4.740 0.000 0.000 0.203 19 N C 1.422 176.916 175.510 -0.026 0.000 0.983 19 N CA 1.651 54.707 53.050 0.010 0.000 0.931 19 N CB -0.375 38.148 38.487 0.059 0.000 0.975 19 N HN 0.785 nan 8.380 nan 0.000 0.470 20 R N -0.242 120.214 120.500 -0.074 0.000 2.476 20 R HA 0.173 4.513 4.340 0.000 0.000 0.276 20 R C 1.134 177.375 176.300 -0.098 0.000 0.941 20 R CA 0.391 56.425 56.100 -0.112 0.000 1.088 20 R CB -0.144 30.027 30.300 -0.215 0.000 1.216 20 R HN -0.027 nan 8.270 nan 0.000 0.533 21 G N 1.186 109.939 108.800 -0.077 0.000 2.452 21 G HA2 -0.386 3.574 3.960 0.000 0.000 0.311 21 G HA3 -0.386 3.574 3.960 0.000 0.000 0.311 21 G C 0.693 175.563 174.900 -0.050 0.000 0.841 21 G CA 1.503 46.569 45.100 -0.056 0.000 0.907 21 G HN 0.660 nan 8.290 nan 0.000 0.502 22 K N -1.237 119.119 120.400 -0.075 0.000 2.312 22 K HA 0.650 4.970 4.320 0.000 0.000 0.206 22 K C 1.556 178.149 176.600 -0.011 0.000 1.121 22 K CA 1.402 57.661 56.287 -0.045 0.000 0.923 22 K CB -0.166 32.298 32.500 -0.060 0.000 1.162 22 K HN 1.156 nan 8.250 nan 0.000 0.478 23 G N -1.462 107.324 108.800 -0.024 0.000 2.552 23 G HA2 0.443 4.403 3.960 0.000 0.000 0.318 23 G HA3 0.443 4.403 3.960 0.000 0.000 0.318 23 G C 0.293 175.288 174.900 0.158 0.000 1.240 23 G CA -0.046 45.102 45.100 0.080 0.000 1.002 23 G HN 0.272 nan 8.290 nan 0.000 0.493 24 F N -0.041 119.940 119.950 0.053 0.000 2.187 24 F HA 0.373 4.900 4.527 0.000 0.000 0.295 24 F C 1.281 177.135 175.800 0.091 0.000 1.091 24 F CA 1.737 59.772 58.000 0.060 0.000 1.308 24 F CB 0.273 39.304 39.000 0.052 0.000 1.030 24 F HN 0.781 nan 8.300 nan 0.000 0.487 25 G N -0.271 108.674 108.800 0.242 0.000 2.360 25 G HA2 0.235 4.195 3.960 0.000 0.000 0.276 25 G HA3 0.235 4.195 3.960 0.000 0.000 0.276 25 G C -1.936 173.133 174.900 0.281 0.000 1.256 25 G CA -0.799 44.399 45.100 0.164 0.000 0.890 25 G HN 0.092 nan 8.290 nan 0.000 0.486 26 L N 0.930 122.237 121.223 0.141 0.000 2.307 26 L HA 0.616 4.957 4.340 0.000 0.000 0.282 26 L C 0.778 177.697 176.870 0.081 0.000 1.051 26 L CA -0.780 54.070 54.840 0.018 0.000 0.804 26 L CB 1.693 43.698 42.059 -0.088 0.000 1.197 26 L HN 0.569 nan 8.230 nan 0.000 0.431 27 R N 3.106 123.640 120.500 0.057 0.000 2.297 27 R HA 0.476 4.816 4.340 0.000 0.000 0.308 27 R C -1.297 175.044 176.300 0.069 0.000 1.029 27 R CA -0.712 55.437 56.100 0.082 0.000 0.929 27 R CB 1.162 31.513 30.300 0.085 0.000 1.046 27 R HN 0.431 nan 8.270 nan 0.000 0.461 28 L N 4.361 125.652 121.223 0.112 0.000 2.305 28 L HA 0.664 5.004 4.340 0.000 0.000 0.284 28 L C -0.644 176.313 176.870 0.145 0.000 1.013 28 L CA 0.103 55.033 54.840 0.150 0.000 0.819 28 L CB 1.708 43.873 42.059 0.177 0.000 1.227 28 L HN 0.801 nan 8.230 nan 0.000 0.417 29 G N 3.447 112.323 108.800 0.127 0.000 2.949 29 G HA2 0.711 4.671 3.960 0.000 0.000 0.285 29 G HA3 0.711 4.671 3.960 0.000 0.000 0.285 29 G C -1.567 173.344 174.900 0.018 0.000 1.395 29 G CA -0.143 45.006 45.100 0.081 0.000 0.901 29 G HN 0.950 nan 8.290 nan 0.000 0.519 30 V N -2.117 117.765 119.914 -0.053 0.000 2.925 30 V HA 0.972 5.092 4.120 0.000 0.000 0.311 30 V C -0.574 175.407 176.094 -0.187 0.000 1.104 30 V CA -1.073 61.106 62.300 -0.202 0.000 0.954 30 V CB 1.623 33.252 31.823 -0.322 0.000 1.022 30 V HN 1.314 nan 8.190 nan 0.000 0.427 31 R N 0.726 121.093 120.500 -0.221 0.000 2.817 31 R HA 0.666 5.007 4.340 0.000 0.000 0.268 31 R C -0.583 175.594 176.300 -0.205 0.000 1.027 31 R CA -0.553 55.441 56.100 -0.177 0.000 0.928 31 R CB 1.594 31.827 30.300 -0.112 0.000 1.228 31 R HN 0.590 nan 8.270 nan 0.000 0.469 32 T N 0.521 114.980 114.554 -0.159 0.000 2.930 32 T HA 0.121 4.471 4.350 0.000 0.000 0.306 32 T C -0.289 174.341 174.700 -0.116 0.000 1.045 32 T CA 0.387 62.403 62.100 -0.141 0.000 1.134 32 T CB 0.544 69.349 68.868 -0.104 0.000 0.961 32 T HN 0.496 nan 8.240 nan 0.000 0.545 33 S N 2.800 118.433 115.700 -0.111 0.000 2.216 33 S HA 0.561 5.032 4.470 0.000 0.000 0.156 33 S C 0.277 174.837 174.600 -0.067 0.000 1.665 33 S CA 0.272 58.421 58.200 -0.084 0.000 1.262 33 S CB -0.816 62.327 63.200 -0.095 0.000 1.207 33 S HN 1.326 nan 8.310 nan 0.000 0.427 34 G N 1.591 110.358 108.800 -0.055 0.000 2.750 34 G HA2 -0.268 3.692 3.960 0.000 0.000 0.228 34 G HA3 -0.268 3.692 3.960 0.000 0.000 0.228 34 G C 0.865 175.735 174.900 -0.049 0.000 1.367 34 G CA -0.136 44.937 45.100 -0.044 0.000 0.871 34 G HN 1.671 nan 8.290 nan 0.000 0.560 35 C N -2.511 116.765 119.300 -0.039 0.000 2.791 35 C HA 0.782 5.242 4.460 0.000 0.000 0.270 35 C C 2.390 177.357 174.990 -0.038 0.000 1.257 35 C CA 0.963 59.959 59.018 -0.038 0.000 1.699 35 C CB -0.708 27.015 27.740 -0.028 0.000 1.904 35 C HN 2.048 nan 8.230 nan 0.000 0.603 36 S N -0.314 115.362 115.700 -0.041 0.000 2.650 36 S HA 0.655 5.125 4.470 0.000 0.000 0.240 36 S C 0.633 175.202 174.600 -0.052 0.000 1.007 36 S CA 0.492 58.669 58.200 -0.039 0.000 0.984 36 S CB 0.014 63.197 63.200 -0.029 0.000 0.910 36 S HN 1.106 nan 8.310 nan 0.000 0.509 37 G N 0.089 108.847 108.800 -0.071 0.000 2.554 37 G HA2 0.643 4.603 3.960 0.000 0.000 0.306 37 G HA3 0.643 4.603 3.960 0.000 0.000 0.306 37 G C -1.689 173.129 174.900 -0.136 0.000 1.320 37 G CA -0.571 44.472 45.100 -0.095 0.000 0.800 37 G HN 0.174 nan 8.290 nan 0.000 0.481 38 M N -0.304 119.189 119.600 -0.179 0.000 2.531 38 M HA 0.705 5.185 4.480 0.000 0.000 0.286 38 M C -0.452 175.678 176.300 -0.283 0.000 1.232 38 M CA -0.725 54.423 55.300 -0.253 0.000 0.877 38 M CB 2.706 35.098 32.600 -0.347 0.000 1.726 38 M HN 0.945 nan 8.290 nan 0.000 0.463 39 A N 0.851 123.493 122.820 -0.296 0.000 2.413 39 A HA 0.830 5.150 4.320 0.000 0.000 0.307 39 A C -1.757 175.590 177.584 -0.396 0.000 1.087 39 A CA -0.550 51.317 52.037 -0.284 0.000 0.750 39 A CB 0.853 19.769 19.000 -0.139 0.000 1.296 39 A HN 0.704 nan 8.150 nan 0.000 0.423 40 Y N 0.282 120.406 120.300 -0.293 0.000 2.397 40 Y HA 0.376 4.925 4.550 -0.001 0.000 0.335 40 Y C 0.556 176.344 175.900 -0.187 0.000 1.213 40 Y CA 0.478 58.339 58.100 -0.399 0.000 1.391 40 Y CB 0.875 38.707 38.460 -1.046 0.000 1.293 40 Y HN 0.343 nan 8.280 nan 0.000 0.557 41 V N 4.975 124.905 119.914 0.027 0.000 2.555 41 V HA 0.419 4.539 4.120 0.000 0.000 0.302 41 V C -0.615 175.549 176.094 0.117 0.000 1.038 41 V CA -1.071 61.263 62.300 0.056 0.000 0.887 41 V CB 1.891 33.729 31.823 0.024 0.000 0.991 41 V HN 0.567 nan 8.190 nan 0.000 0.434 42 L N 5.550 126.832 121.223 0.099 0.000 2.446 42 L HA 0.631 4.971 4.340 0.000 0.000 0.268 42 L C -0.579 176.248 176.870 -0.073 0.000 0.975 42 L CA -0.100 54.769 54.840 0.048 0.000 0.848 42 L CB 1.550 43.662 42.059 0.088 0.000 1.225 42 L HN 0.967 nan 8.230 nan 0.000 0.410 43 E N 2.939 123.070 120.200 -0.114 0.000 2.456 43 E HA 0.440 4.790 4.350 0.000 0.000 0.276 43 E C -1.621 174.843 176.600 -0.225 0.000 0.981 43 E CA -0.845 55.466 56.400 -0.147 0.000 0.814 43 E CB 1.820 31.511 29.700 -0.016 0.000 1.382 43 E HN 0.168 nan 8.360 nan 0.000 0.459 44 F N 0.650 120.615 119.950 0.026 0.000 2.396 44 F HA 0.350 4.878 4.527 0.001 0.000 0.343 44 F C 0.181 176.019 175.800 0.063 0.000 1.104 44 F CA -0.335 57.693 58.000 0.047 0.000 1.161 44 F CB 1.672 40.695 39.000 0.038 0.000 1.146 44 F HN 0.274 nan 8.300 nan 0.000 0.522 45 V N 0.759 120.853 119.914 0.300 0.000 2.769 45 V HA 0.431 4.551 4.120 0.000 0.000 0.312 45 V C -0.061 176.165 176.094 0.220 0.000 1.061 45 V CA -0.883 61.540 62.300 0.205 0.000 0.931 45 V CB 1.855 33.782 31.823 0.173 0.000 1.010 45 V HN 0.652 nan 8.190 nan 0.000 0.433 46 D N 0.778 121.255 120.400 0.128 0.000 2.146 46 D HA 0.066 4.707 4.640 0.000 0.000 0.209 46 D C 0.263 176.579 176.300 0.028 0.000 0.973 46 D CA 1.162 55.227 54.000 0.108 0.000 0.860 46 D CB 0.555 41.387 40.800 0.053 0.000 1.015 46 D HN 0.610 nan 8.370 nan 0.000 0.465 47 E N 1.375 121.518 120.200 -0.096 0.000 2.187 47 E HA 0.330 4.681 4.350 0.000 0.000 0.268 47 E C -2.182 174.215 176.600 -0.339 0.000 0.896 47 E CA -2.109 54.106 56.400 -0.309 0.000 0.766 47 E CB 1.921 31.506 29.700 -0.191 0.000 1.142 47 E HN 0.045 nan 8.360 nan 0.000 0.408 48 P HA 0.008 nan 4.420 nan 0.000 0.270 48 P C 0.031 177.220 177.300 -0.186 0.000 1.227 48 P CA -0.124 62.786 63.100 -0.315 0.000 0.788 48 P CB 0.436 31.911 31.700 -0.376 0.000 0.926 49 T N -3.354 111.143 114.554 -0.095 0.000 2.948 49 T HA 0.413 4.763 4.350 0.000 0.000 0.285 49 T C -1.773 172.895 174.700 -0.053 0.000 1.019 49 T CA -1.934 60.126 62.100 -0.067 0.000 1.013 49 T CB 1.012 69.859 68.868 -0.035 0.000 1.117 49 T HN 0.187 nan 8.240 nan 0.000 0.533 50 P HA 0.011 nan 4.420 nan 0.000 0.228 50 P C 0.537 177.826 177.300 -0.018 0.000 1.151 50 P CA 0.844 63.926 63.100 -0.030 0.000 0.770 50 P CB 0.029 31.714 31.700 -0.026 0.000 0.786 51 E N -0.542 119.652 120.200 -0.011 0.000 2.478 51 E HA 0.023 4.373 4.350 0.000 0.000 0.194 51 E C 0.379 176.986 176.600 0.011 0.000 1.045 51 E CA 0.350 56.751 56.400 0.002 0.000 0.868 51 E CB -0.261 29.444 29.700 0.009 0.000 0.885 51 E HN 0.343 nan 8.360 nan 0.000 0.505 52 D N -0.177 120.226 120.400 0.006 0.000 2.332 52 D HA 0.266 4.906 4.640 0.000 0.000 0.252 52 D C 0.028 176.329 176.300 0.002 0.000 1.050 52 D CA -0.349 53.665 54.000 0.023 0.000 0.970 52 D CB 1.361 42.177 40.800 0.028 0.000 1.141 52 D HN -0.099 nan 8.370 nan 0.000 0.485 53 I N 1.437 122.012 120.570 0.008 0.000 2.389 53 I HA 0.214 4.384 4.170 0.000 0.000 0.288 53 I C -0.388 175.643 176.117 -0.144 0.000 0.999 53 I CA -0.781 60.453 61.300 -0.110 0.000 1.129 53 I CB 1.683 39.601 38.000 -0.137 0.000 1.288 53 I HN -0.082 nan 8.210 nan 0.000 0.444 54 V N 7.002 126.798 119.914 -0.198 0.000 2.370 54 V HA 0.412 4.532 4.120 0.000 0.000 0.283 54 V C -0.265 175.676 176.094 -0.255 0.000 1.023 54 V CA -0.425 61.843 62.300 -0.054 0.000 0.857 54 V CB 1.206 33.101 31.823 0.121 0.000 0.985 54 V HN 0.362 nan 8.190 nan 0.000 0.443 55 F N 2.449 122.438 119.950 0.065 0.000 2.432 55 F HA 0.642 5.170 4.527 0.001 0.000 0.329 55 F C 0.387 176.196 175.800 0.014 0.000 1.076 55 F CA -0.758 57.265 58.000 0.038 0.000 1.018 55 F CB 1.469 40.491 39.000 0.035 0.000 1.201 55 F HN 0.455 nan 8.300 nan 0.000 0.489 56 E N 1.239 121.544 120.200 0.174 0.000 2.246 56 E HA 0.359 4.709 4.350 0.000 0.000 0.266 56 E C -2.143 174.500 176.600 0.071 0.000 0.880 56 E CA -0.626 55.822 56.400 0.079 0.000 0.762 56 E CB 1.681 31.390 29.700 0.015 0.000 1.180 56 E HN 0.644 nan 8.360 nan 0.000 0.416 57 D N 3.133 123.560 120.400 0.045 0.000 2.936 57 D HA 0.232 4.872 4.640 0.000 0.000 0.238 57 D C -1.177 175.127 176.300 0.006 0.000 1.248 57 D CA -0.421 53.597 54.000 0.029 0.000 0.903 57 D CB 0.909 41.725 40.800 0.028 0.000 1.544 57 D HN 0.491 nan 8.370 nan 0.000 0.543 58 K N 2.628 123.027 120.400 -0.001 0.000 3.071 58 K HA -0.169 4.151 4.320 0.000 0.000 0.262 58 K C 0.905 177.493 176.600 -0.021 0.000 0.977 58 K CA 0.831 57.110 56.287 -0.013 0.000 0.721 58 K CB -1.455 31.035 32.500 -0.017 0.000 1.293 58 K HN 0.892 nan 8.250 nan 0.000 0.475 59 G N -1.395 107.392 108.800 -0.023 0.000 2.179 59 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 59 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 59 G C 0.000 174.873 174.900 -0.045 0.000 0.977 59 G CA 0.051 45.130 45.100 -0.035 0.000 0.641 59 G HN 0.871 nan 8.290 nan 0.000 0.533 60 V N 0.399 120.293 119.914 -0.034 0.000 2.417 60 V HA 0.717 4.837 4.120 0.000 0.000 0.291 60 V C 0.231 176.303 176.094 -0.037 0.000 1.024 60 V CA -1.134 61.146 62.300 -0.034 0.000 0.861 60 V CB 1.196 33.014 31.823 -0.008 0.000 0.985 60 V HN 0.235 nan 8.190 nan 0.000 0.436 61 K N 5.179 125.519 120.400 -0.101 0.000 2.339 61 K HA 0.482 4.802 4.320 0.000 0.000 0.286 61 K C -0.829 175.782 176.600 0.019 0.000 1.050 61 K CA -0.294 55.924 56.287 -0.114 0.000 0.956 61 K CB 1.558 33.797 32.500 -0.435 0.000 0.990 61 K HN 0.623 nan 8.250 nan 0.000 0.475 62 V N 4.261 124.247 119.914 0.120 0.000 2.384 62 V HA 0.188 4.308 4.120 0.000 0.000 0.287 62 V C -0.173 176.075 176.094 0.257 0.000 1.020 62 V CA -0.926 61.476 62.300 0.170 0.000 0.850 62 V CB 1.707 33.624 31.823 0.156 0.000 0.987 62 V HN 0.435 nan 8.190 nan 0.000 0.436 63 V N 6.006 126.062 119.914 0.237 0.000 2.394 63 V HA 0.505 4.625 4.120 0.000 0.000 0.282 63 V C -0.224 175.995 176.094 0.208 0.000 1.031 63 V CA -0.421 62.023 62.300 0.240 0.000 0.881 63 V CB 1.797 33.765 31.823 0.242 0.000 0.982 63 V HN 0.611 nan 8.190 nan 0.000 0.451 64 V N 3.981 124.025 119.914 0.218 0.000 2.482 64 V HA 0.312 4.432 4.120 0.000 0.000 0.295 64 V C -0.047 176.137 176.094 0.150 0.000 1.026 64 V CA -0.781 61.640 62.300 0.203 0.000 0.856 64 V CB 1.737 33.724 31.823 0.273 0.000 1.001 64 V HN 0.915 nan 8.190 nan 0.000 0.424 65 D N 3.526 123.997 120.400 0.118 0.000 2.525 65 D HA -0.014 4.626 4.640 0.000 0.000 0.235 65 D C 1.415 177.773 176.300 0.096 0.000 1.137 65 D CA 1.111 55.165 54.000 0.090 0.000 0.868 65 D CB 2.000 42.847 40.800 0.080 0.000 1.180 65 D HN 0.692 nan 8.370 nan 0.000 0.465 66 G N 3.767 112.608 108.800 0.069 0.000 2.448 66 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 66 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 66 G C 1.409 176.339 174.900 0.050 0.000 1.127 66 G CA 0.436 45.572 45.100 0.059 0.000 0.766 66 G HN 0.539 nan 8.290 nan 0.000 0.552 67 K N 0.493 120.927 120.400 0.056 0.000 2.426 67 K HA 0.118 4.438 4.320 0.000 0.000 0.193 67 K C 1.999 178.650 176.600 0.086 0.000 1.028 67 K CA 0.406 56.723 56.287 0.049 0.000 1.047 67 K CB 0.343 32.880 32.500 0.062 0.000 0.821 67 K HN 0.209 nan 8.250 nan 0.000 0.513 68 S N 0.566 116.347 115.700 0.134 0.000 2.548 68 S HA 0.086 4.556 4.470 0.000 0.000 0.215 68 S C 1.526 176.209 174.600 0.138 0.000 0.976 68 S CA 0.112 58.462 58.200 0.249 0.000 0.908 68 S CB 0.125 63.478 63.200 0.255 0.000 0.781 68 S HN 0.169 nan 8.310 nan 0.000 0.519 69 M N 2.422 122.056 119.600 0.056 0.000 2.149 69 M HA -0.183 4.297 4.480 0.000 0.000 0.261 69 M C 2.414 178.674 176.300 -0.066 0.000 1.064 69 M CA 1.474 56.801 55.300 0.045 0.000 1.102 69 M CB -1.359 31.288 32.600 0.079 0.000 1.369 69 M HN 0.584 nan 8.290 nan 0.000 0.408 70 Q N -0.600 119.053 119.800 -0.244 0.000 2.226 70 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 70 Q C 1.571 177.310 176.000 -0.435 0.000 0.975 70 Q CA 1.745 57.316 55.803 -0.387 0.000 0.866 70 Q CB -0.684 27.724 28.738 -0.549 0.000 0.915 70 Q HN 0.482 nan 8.270 nan 0.000 0.440 71 F N -0.124 119.834 119.950 0.013 0.000 2.615 71 F HA 0.194 4.721 4.527 -0.000 0.000 0.297 71 F C 1.600 177.419 175.800 0.031 0.000 1.124 71 F CA 0.335 58.335 58.000 0.000 0.000 1.451 71 F CB 0.295 39.272 39.000 -0.038 0.000 1.103 71 F HN -0.008 nan 8.300 nan 0.000 0.569 72 L N -1.630 119.689 121.223 0.160 0.000 2.766 72 L HA 0.176 4.516 4.340 0.000 0.000 0.241 72 L C 0.040 176.953 176.870 0.071 0.000 1.080 72 L CA -0.178 54.758 54.840 0.161 0.000 0.909 72 L CB 0.156 42.321 42.059 0.177 0.000 1.277 72 L HN -0.206 nan 8.230 nan 0.000 0.510 73 D N 0.634 121.048 120.400 0.024 0.000 2.488 73 D HA 0.254 4.894 4.640 0.000 0.000 0.238 73 D C 1.276 177.558 176.300 -0.029 0.000 1.138 73 D CA 1.677 55.660 54.000 -0.029 0.000 0.873 73 D CB 0.963 41.757 40.800 -0.011 0.000 1.183 73 D HN 0.314 nan 8.370 nan 0.000 0.458 74 G N 2.411 111.166 108.800 -0.075 0.000 2.184 74 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 74 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 74 G C 0.669 175.547 174.900 -0.037 0.000 0.975 74 G CA 0.572 45.640 45.100 -0.054 0.000 0.642 74 G HN 0.676 nan 8.290 nan 0.000 0.536 75 T N 0.613 115.152 114.554 -0.026 0.000 2.916 75 T HA 0.405 4.755 4.350 0.000 0.000 0.303 75 T C 0.342 175.031 174.700 -0.019 0.000 1.025 75 T CA 0.767 62.876 62.100 0.016 0.000 1.142 75 T CB 1.350 70.267 68.868 0.081 0.000 0.947 75 T HN 0.550 nan 8.240 nan 0.000 0.544 76 Q N 2.931 122.727 119.800 -0.006 0.000 2.307 76 Q HA 0.520 4.860 4.340 0.000 0.000 0.262 76 Q C -1.017 174.960 176.000 -0.039 0.000 0.961 76 Q CA -0.911 54.878 55.803 -0.024 0.000 0.882 76 Q CB 0.838 29.564 28.738 -0.021 0.000 1.264 76 Q HN 0.531 nan 8.270 nan 0.000 0.446 77 L N 3.976 125.163 121.223 -0.061 0.000 2.331 77 L HA 0.458 4.798 4.340 0.000 0.000 0.278 77 L C -0.952 175.882 176.870 -0.060 0.000 1.106 77 L CA 0.658 55.416 54.840 -0.137 0.000 0.824 77 L CB 1.047 43.028 42.059 -0.129 0.000 1.142 77 L HN 0.727 nan 8.230 nan 0.000 0.443 78 D N 3.248 123.605 120.400 -0.072 0.000 2.559 78 D HA 0.467 5.107 4.640 0.000 0.000 0.250 78 D C -1.843 174.490 176.300 0.056 0.000 1.135 78 D CA -0.176 53.819 54.000 -0.008 0.000 0.955 78 D CB 2.321 43.086 40.800 -0.057 0.000 1.442 78 D HN 0.391 nan 8.370 nan 0.000 0.471 79 F N 0.870 120.704 119.950 -0.194 0.000 2.615 79 F HA 0.412 4.940 4.527 0.001 0.000 0.312 79 F C -1.744 173.906 175.800 -0.250 0.000 1.119 79 F CA -0.520 57.267 58.000 -0.354 0.000 0.979 79 F CB 1.437 40.080 39.000 -0.595 0.000 1.266 79 F HN 0.040 nan 8.300 nan 0.000 0.444 80 V N 6.596 125.983 119.914 -0.877 0.000 2.378 80 V HA 0.392 4.512 4.120 0.000 0.000 0.288 80 V C 0.665 176.274 176.094 -0.809 0.000 1.016 80 V CA 0.130 62.093 62.300 -0.562 0.000 0.840 80 V CB 0.845 32.423 31.823 -0.408 0.000 0.994 80 V HN 0.960 nan 8.190 nan 0.000 0.431 81 K N 3.703 123.907 120.400 -0.328 0.000 2.155 81 K HA 0.077 4.397 4.320 0.000 0.000 0.203 81 K C 0.764 177.289 176.600 -0.125 0.000 1.052 81 K CA 1.250 57.478 56.287 -0.099 0.000 0.948 81 K CB 0.154 32.711 32.500 0.094 0.000 0.728 81 K HN 0.694 nan 8.250 nan 0.000 0.448 82 E N -3.226 116.888 120.200 -0.143 0.000 2.392 82 E HA 0.569 4.919 4.350 0.000 0.000 0.269 82 E C 0.040 176.580 176.600 -0.099 0.000 0.924 82 E CA 0.383 56.729 56.400 -0.091 0.000 0.784 82 E CB 2.076 31.745 29.700 -0.052 0.000 1.292 82 E HN 0.669 nan 8.360 nan 0.000 0.447 83 G N 0.713 109.472 108.800 -0.068 0.000 2.796 83 G HA2 -0.218 3.742 3.960 0.000 0.000 0.571 83 G HA3 -0.218 3.742 3.960 0.000 0.000 0.571 83 G C -0.044 174.816 174.900 -0.066 0.000 1.370 83 G CA -0.401 44.662 45.100 -0.061 0.000 0.856 83 G HN 0.400 nan 8.290 nan 0.000 0.538 84 L N 0.642 121.834 121.223 -0.051 0.000 2.275 84 L HA 0.061 4.401 4.340 0.000 0.000 0.215 84 L C 2.322 179.159 176.870 -0.054 0.000 1.119 84 L CA 1.621 56.435 54.840 -0.043 0.000 0.790 84 L CB -0.926 41.116 42.059 -0.029 0.000 0.919 84 L HN 0.615 nan 8.230 nan 0.000 0.443 85 N N 0.105 118.761 118.700 -0.073 0.000 2.313 85 N HA -0.036 4.704 4.740 0.000 0.000 0.207 85 N C 0.398 175.811 175.510 -0.161 0.000 1.141 85 N CA -0.042 52.953 53.050 -0.092 0.000 0.830 85 N CB 0.029 38.465 38.487 -0.084 0.000 1.008 85 N HN 0.439 nan 8.380 nan 0.000 0.481 86 E N 0.750 120.842 120.200 -0.179 0.000 2.708 86 E HA 0.169 4.519 4.350 0.000 0.000 0.260 86 E C 0.461 176.866 176.600 -0.325 0.000 0.937 86 E CA 0.349 56.570 56.400 -0.297 0.000 0.953 86 E CB 0.245 29.823 29.700 -0.203 0.000 0.915 86 E HN 0.415 nan 8.360 nan 0.000 0.487 87 G N 2.678 111.108 108.800 -0.616 0.000 2.359 87 G HA2 0.018 3.978 3.960 0.000 0.000 0.293 87 G HA3 0.018 3.978 3.960 0.000 0.000 0.293 87 G C -1.238 173.329 174.900 -0.554 0.000 1.300 87 G CA -1.034 43.798 45.100 -0.447 0.000 0.888 87 G HN 0.393 nan 8.290 nan 0.000 0.541 88 F N 1.196 121.142 119.950 -0.008 0.000 2.459 88 F HA 0.558 5.085 4.527 0.000 0.000 0.346 88 F C 1.036 176.702 175.800 -0.225 0.000 1.128 88 F CA 0.903 58.868 58.000 -0.058 0.000 1.268 88 F CB 1.420 40.380 39.000 -0.067 0.000 1.161 88 F HN 0.689 nan 8.300 nan 0.000 0.583 89 K N 1.091 121.366 120.400 -0.209 0.000 2.536 89 K HA 0.722 5.042 4.320 0.000 0.000 0.269 89 K C -2.032 174.324 176.600 -0.408 0.000 0.965 89 K CA -0.805 55.360 56.287 -0.204 0.000 0.860 89 K CB 1.546 34.009 32.500 -0.062 0.000 1.423 89 K HN 0.380 nan 8.250 nan 0.000 0.438 90 F N 0.450 120.281 119.950 -0.198 0.000 2.495 90 F HA 0.435 4.962 4.527 -0.001 0.000 0.327 90 F C -0.412 175.283 175.800 -0.176 0.000 1.103 90 F CA -0.975 56.840 58.000 -0.309 0.000 0.949 90 F CB 2.830 41.327 39.000 -0.837 0.000 1.142 90 F HN 0.410 nan 8.300 nan 0.000 0.457 91 T N 2.375 116.961 114.554 0.053 0.000 2.893 91 T HA 0.210 4.560 4.350 0.000 0.000 0.324 91 T C -0.810 173.927 174.700 0.062 0.000 1.082 91 T CA -0.702 61.426 62.100 0.047 0.000 0.983 91 T CB 0.216 69.093 68.868 0.015 0.000 1.005 91 T HN 0.622 nan 8.240 nan 0.000 0.475 92 N N 4.315 123.070 118.700 0.093 0.000 2.524 92 N HA 0.280 5.020 4.740 0.000 0.000 0.261 92 N C -1.732 173.831 175.510 0.088 0.000 0.998 92 N CA -2.429 50.690 53.050 0.116 0.000 0.915 92 N CB 1.785 40.401 38.487 0.216 0.000 1.187 92 N HN 0.175 nan 8.380 nan 0.000 0.507 93 P HA -0.084 nan 4.420 nan 0.000 0.225 93 P C 0.218 177.546 177.300 0.046 0.000 1.148 93 P CA 0.941 64.068 63.100 0.044 0.000 0.779 93 P CB 0.299 32.016 31.700 0.027 0.000 0.780 94 N N -0.344 118.391 118.700 0.060 0.000 2.457 94 N HA 0.014 4.754 4.740 0.000 0.000 0.180 94 N C 0.375 175.924 175.510 0.065 0.000 1.050 94 N CA 0.519 53.604 53.050 0.059 0.000 0.906 94 N CB 0.360 38.891 38.487 0.074 0.000 0.968 94 N HN 0.116 nan 8.380 nan 0.000 0.445 95 V N 1.986 121.945 119.914 0.075 0.000 2.555 95 V HA 0.229 4.349 4.120 0.000 0.000 0.302 95 V C -0.029 176.100 176.094 0.058 0.000 1.038 95 V CA -0.872 61.471 62.300 0.072 0.000 0.887 95 V CB 2.304 34.190 31.823 0.105 0.000 0.991 95 V HN -0.104 nan 8.190 nan 0.000 0.434 96 K N 2.308 122.734 120.400 0.044 0.000 2.118 96 K HA 0.388 4.708 4.320 0.000 0.000 0.267 96 K C -0.412 176.210 176.600 0.038 0.000 0.991 96 K CA -0.598 55.711 56.287 0.036 0.000 0.916 96 K CB 0.926 33.442 32.500 0.026 0.000 1.041 96 K HN 0.578 nan 8.250 nan 0.000 0.455 97 D N 2.564 122.985 120.400 0.034 0.000 2.343 97 D HA 0.340 4.980 4.640 0.000 0.000 0.255 97 D C 0.526 176.841 176.300 0.024 0.000 1.187 97 D CA 0.753 54.772 54.000 0.032 0.000 0.875 97 D CB 0.789 41.605 40.800 0.028 0.000 1.136 97 D HN 0.642 nan 8.370 nan 0.000 0.469 98 E N 0.000 120.214 120.200 0.024 0.000 2.725 98 E HA 0.000 4.350 4.350 0.000 0.000 0.291 98 E CA 0.000 56.411 56.400 0.018 0.000 0.976 98 E CB 0.000 29.708 29.700 0.013 0.000 0.812 98 E HN 0.000 nan 8.360 nan 0.000 0.440