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 1yi2_1_X DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.712 176.600 0.186 0.000 1.382 7 E CA 0.000 56.545 56.400 0.241 0.000 0.976 7 E CB 0.000 29.803 29.700 0.171 0.000 0.812 8 R N 0.703 121.338 120.500 0.226 0.000 2.829 8 R HA 0.444 4.784 4.340 0.000 0.000 0.283 8 R C -2.026 174.379 176.300 0.176 0.000 1.013 8 R CA -0.846 55.347 56.100 0.156 0.000 0.848 8 R CB 0.654 31.010 30.300 0.093 0.000 1.291 8 R HN 0.192 nan 8.270 nan 0.000 0.496 9 V N 1.779 121.759 119.914 0.111 0.000 2.427 9 V HA 0.589 4.709 4.120 0.000 0.000 0.286 9 V C -0.442 175.704 176.094 0.087 0.000 1.034 9 V CA -0.470 61.884 62.300 0.090 0.000 0.893 9 V CB 1.523 33.377 31.823 0.051 0.000 0.982 9 V HN 0.508 nan 8.190 nan 0.000 0.452 10 V N 3.213 123.181 119.914 0.089 0.000 2.876 10 V HA 0.485 4.605 4.120 0.000 0.000 0.312 10 V C -0.084 176.006 176.094 -0.005 0.000 1.085 10 V CA -0.597 61.744 62.300 0.067 0.000 0.945 10 V CB 2.708 34.633 31.823 0.171 0.000 1.017 10 V HN 0.849 nan 8.190 nan 0.000 0.428 11 T N 5.512 120.041 114.554 -0.040 0.000 2.753 11 T HA 0.518 4.868 4.350 0.000 0.000 0.297 11 T C -0.245 174.345 174.700 -0.183 0.000 0.981 11 T CA -0.191 61.861 62.100 -0.080 0.000 0.956 11 T CB 0.213 69.053 68.868 -0.046 0.000 0.936 11 T HN 0.315 nan 8.240 nan 0.000 0.463 12 I N 6.813 127.234 120.570 -0.247 0.000 2.325 12 I HA 0.300 4.470 4.170 0.000 0.000 0.291 12 I C -2.111 173.892 176.117 -0.189 0.000 1.019 12 I CA -3.399 57.665 61.300 -0.392 0.000 1.302 12 I CB 0.752 38.527 38.000 -0.374 0.000 1.401 12 I HN 0.294 nan 8.210 nan 0.000 0.485 13 P HA 0.289 nan 4.420 nan 0.000 0.287 13 P C -0.228 177.049 177.300 -0.038 0.000 1.281 13 P CA -0.316 62.755 63.100 -0.049 0.000 0.781 13 P CB 1.532 33.232 31.700 -0.001 0.000 0.903 14 L N 3.817 125.017 121.223 -0.039 0.000 3.110 14 L HA 0.293 4.633 4.340 0.000 0.000 0.266 14 L C 2.142 178.995 176.870 -0.029 0.000 1.257 14 L CA -0.296 54.522 54.840 -0.036 0.000 1.038 14 L CB -0.287 41.741 42.059 -0.051 0.000 1.395 14 L HN 0.324 nan 8.230 nan 0.000 0.566 15 R N -1.589 118.901 120.500 -0.017 0.000 2.189 15 R HA -0.063 4.277 4.340 0.000 0.000 0.218 15 R C 0.544 176.837 176.300 -0.012 0.000 1.074 15 R CA 0.980 57.072 56.100 -0.014 0.000 0.991 15 R CB -0.237 30.060 30.300 -0.006 0.000 0.883 15 R HN 0.136 nan 8.270 nan 0.000 0.457 16 D N 1.184 121.581 120.400 -0.005 0.000 2.363 16 D HA 0.060 4.700 4.640 0.000 0.000 0.226 16 D C 1.297 177.587 176.300 -0.016 0.000 1.020 16 D CA 0.857 54.854 54.000 -0.004 0.000 0.892 16 D CB 0.511 41.317 40.800 0.010 0.000 0.900 16 D HN 0.458 nan 8.370 nan 0.000 0.531 17 A N 0.204 123.006 122.820 -0.029 0.000 2.169 17 A HA -0.018 4.302 4.320 0.000 0.000 0.212 17 A C 1.975 179.531 177.584 -0.048 0.000 1.153 17 A CA 0.195 52.205 52.037 -0.046 0.000 0.756 17 A CB -0.097 18.863 19.000 -0.067 0.000 0.813 17 A HN 0.063 nan 8.150 nan 0.000 0.471 18 R N -0.430 120.049 120.500 -0.035 0.000 2.276 18 R HA 0.071 4.411 4.340 0.000 0.000 0.203 18 R C 2.045 178.332 176.300 -0.022 0.000 1.017 18 R CA 0.779 56.862 56.100 -0.029 0.000 1.010 18 R CB -0.204 30.083 30.300 -0.022 0.000 0.900 18 R HN 0.463 nan 8.270 nan 0.000 0.469 19 A N 1.031 123.839 122.820 -0.019 0.000 2.067 19 A HA -0.080 4.240 4.320 0.000 0.000 0.217 19 A C 0.860 178.434 177.584 -0.016 0.000 1.156 19 A CA 0.414 52.443 52.037 -0.013 0.000 0.683 19 A CB 0.019 19.013 19.000 -0.009 0.000 0.808 19 A HN 0.155 nan 8.150 nan 0.000 0.455 20 E N 1.018 121.200 120.200 -0.030 0.000 2.313 20 E HA 0.356 4.706 4.350 0.000 0.000 0.272 20 E C -2.561 174.013 176.600 -0.043 0.000 1.038 20 E CA -2.731 53.644 56.400 -0.042 0.000 0.863 20 E CB 0.675 30.336 29.700 -0.065 0.000 1.060 20 E HN 0.110 nan 8.360 nan 0.000 0.402 21 P HA -0.065 nan 4.420 nan 0.000 0.262 21 P C -0.070 177.214 177.300 -0.027 0.000 1.182 21 P CA 0.084 63.193 63.100 0.015 0.000 0.761 21 P CB 0.597 32.358 31.700 0.103 0.000 0.795 22 N N 2.661 121.381 118.700 0.034 0.000 2.069 22 N HA -0.227 4.513 4.740 0.000 0.000 0.196 22 N C 1.625 177.132 175.510 -0.004 0.000 1.024 22 N CA 1.656 54.711 53.050 0.009 0.000 0.869 22 N CB -0.977 37.528 38.487 0.031 0.000 1.035 22 N HN 0.685 nan 8.380 nan 0.000 0.434 23 H N 0.134 119.179 119.070 -0.042 0.000 2.568 23 H HA 0.088 4.644 4.556 0.000 0.000 0.281 23 H C 0.169 175.463 175.328 -0.057 0.000 1.028 23 H CA 0.771 56.794 56.048 -0.041 0.000 1.199 23 H CB -0.116 29.636 29.762 -0.017 0.000 1.352 23 H HN 0.233 nan 8.280 nan 0.000 0.605 24 K N 0.409 120.537 120.400 -0.453 0.000 2.564 24 K HA 0.246 4.566 4.320 0.000 0.000 0.201 24 K C 1.551 177.982 176.600 -0.282 0.000 1.086 24 K CA -0.341 55.707 56.287 -0.399 0.000 1.062 24 K CB 0.979 33.190 32.500 -0.482 0.000 0.849 24 K HN 0.040 nan 8.250 nan 0.000 0.529 25 R N 1.154 121.504 120.500 -0.250 0.000 2.097 25 R HA -0.169 4.171 4.340 0.000 0.000 0.236 25 R C 2.295 178.418 176.300 -0.295 0.000 1.135 25 R CA 1.873 57.840 56.100 -0.222 0.000 0.934 25 R CB -0.571 29.617 30.300 -0.186 0.000 0.846 25 R HN 0.227 nan 8.270 nan 0.000 0.431 26 A N 2.046 124.575 122.820 -0.485 0.000 1.894 26 A HA -0.328 3.992 4.320 0.000 0.000 0.220 26 A C 1.667 178.980 177.584 -0.452 0.000 1.237 26 A CA 2.530 54.109 52.037 -0.762 0.000 0.660 26 A CB -0.944 16.993 19.000 -1.772 0.000 0.835 26 A HN 0.370 nan 8.150 nan 0.000 0.461 27 D N -0.774 119.452 120.400 -0.290 0.000 2.092 27 D HA -0.156 4.484 4.640 0.000 0.000 0.193 27 D C 1.903 178.186 176.300 -0.028 0.000 0.994 27 D CA 1.776 55.773 54.000 -0.005 0.000 0.828 27 D CB -0.267 40.555 40.800 0.037 0.000 0.963 27 D HN 0.449 nan 8.370 nan 0.000 0.450 28 K N 0.829 121.181 120.400 -0.080 0.000 2.097 28 K HA 0.004 4.324 4.320 0.000 0.000 0.206 28 K C 1.809 178.382 176.600 -0.046 0.000 1.049 28 K CA 1.336 57.590 56.287 -0.055 0.000 0.933 28 K CB -0.596 31.862 32.500 -0.069 0.000 0.717 28 K HN 0.093 nan 8.250 nan 0.000 0.442 29 A N 0.336 123.108 122.820 -0.080 0.000 1.858 29 A HA -0.177 4.143 4.320 0.000 0.000 0.216 29 A C 2.167 179.737 177.584 -0.023 0.000 1.190 29 A CA 2.058 54.056 52.037 -0.065 0.000 0.617 29 A CB -0.650 18.284 19.000 -0.110 0.000 0.827 29 A HN 0.394 nan 8.150 nan 0.000 0.443 30 M N -0.259 119.340 119.600 -0.001 0.000 2.337 30 M HA -0.090 4.390 4.480 0.000 0.000 0.261 30 M C 1.593 177.920 176.300 0.044 0.000 1.067 30 M CA 1.329 56.664 55.300 0.058 0.000 1.074 30 M CB -0.632 32.059 32.600 0.151 0.000 1.395 30 M HN 0.479 nan 8.290 nan 0.000 0.431 31 I N -1.959 118.629 120.570 0.029 0.000 2.585 31 I HA -0.200 3.970 4.170 0.000 0.000 0.254 31 I C 1.903 178.039 176.117 0.032 0.000 1.129 31 I CA 0.470 61.787 61.300 0.028 0.000 1.455 31 I CB -0.298 37.715 38.000 0.020 0.000 1.111 31 I HN 0.183 nan 8.210 nan 0.000 0.433 32 L N 0.726 121.964 121.223 0.026 0.000 2.079 32 L HA -0.236 4.104 4.340 0.000 0.000 0.210 32 L C 2.538 179.452 176.870 0.073 0.000 1.081 32 L CA 1.585 56.451 54.840 0.044 0.000 0.752 32 L CB -0.436 41.637 42.059 0.024 0.000 0.896 32 L HN 0.236 nan 8.230 nan 0.000 0.433 33 I N -0.461 120.134 120.570 0.042 0.000 2.127 33 I HA -0.342 3.828 4.170 0.000 0.000 0.241 33 I C 2.871 179.035 176.117 0.079 0.000 1.075 33 I CA 1.378 62.702 61.300 0.040 0.000 1.334 33 I CB -0.366 37.638 38.000 0.008 0.000 1.040 33 I HN 0.267 nan 8.210 nan 0.000 0.405 34 R N 1.234 121.765 120.500 0.052 0.000 2.096 34 R HA -0.195 4.145 4.340 0.000 0.000 0.235 34 R C 2.042 178.379 176.300 0.061 0.000 1.127 34 R CA 1.708 57.831 56.100 0.039 0.000 0.968 34 R CB -0.128 30.185 30.300 0.021 0.000 0.861 34 R HN 0.446 nan 8.270 nan 0.000 0.440 35 E N -0.762 119.484 120.200 0.076 0.000 2.106 35 E HA -0.220 4.130 4.350 0.000 0.000 0.192 35 E C 1.964 178.631 176.600 0.112 0.000 0.984 35 E CA 0.858 57.300 56.400 0.071 0.000 0.806 35 E CB -0.298 29.438 29.700 0.059 0.000 0.750 35 E HN 0.493 nan 8.360 nan 0.000 0.458 36 H N 1.530 120.652 119.070 0.086 0.000 2.299 36 H HA -0.057 4.499 4.556 0.000 0.000 0.302 36 H C 2.186 177.670 175.328 0.261 0.000 1.078 36 H CA 1.256 57.419 56.048 0.191 0.000 1.323 36 H CB -0.065 29.800 29.762 0.172 0.000 1.381 36 H HN 0.112 nan 8.280 nan 0.000 0.498 37 L N 0.344 121.763 121.223 0.328 0.000 2.046 37 L HA -0.155 4.185 4.340 0.000 0.000 0.208 37 L C 3.125 180.103 176.870 0.180 0.000 1.077 37 L CA 1.056 56.028 54.840 0.221 0.000 0.747 37 L CB -0.602 41.431 42.059 -0.044 0.000 0.896 37 L HN 0.272 nan 8.230 nan 0.000 0.432 38 A N 0.110 122.983 122.820 0.088 0.000 1.933 38 A HA -0.246 4.074 4.320 0.000 0.000 0.218 38 A C 2.429 180.036 177.584 0.039 0.000 1.175 38 A CA 2.030 54.099 52.037 0.052 0.000 0.628 38 A CB -0.386 18.625 19.000 0.018 0.000 0.814 38 A HN 0.396 nan 8.150 nan 0.000 0.444 39 K N -1.420 118.968 120.400 -0.020 0.000 2.044 39 K HA -0.123 4.197 4.320 0.000 0.000 0.204 39 K C 1.697 178.172 176.600 -0.208 0.000 1.049 39 K CA 1.127 57.316 56.287 -0.163 0.000 0.945 39 K CB -0.314 31.997 32.500 -0.314 0.000 0.724 39 K HN 0.582 nan 8.250 nan 0.000 0.440 40 H N -1.220 117.839 119.070 -0.019 0.000 2.555 40 H HA -0.014 4.542 4.556 0.000 0.000 0.269 40 H C 0.453 175.750 175.328 -0.052 0.000 0.988 40 H CA 0.797 56.821 56.048 -0.041 0.000 1.178 40 H CB 0.290 30.004 29.762 -0.080 0.000 1.373 40 H HN 0.203 nan 8.280 nan 0.000 0.588 41 F N -0.090 119.880 119.950 0.033 0.000 2.688 41 F HA 0.170 4.697 4.527 0.000 0.000 0.310 41 F C 0.793 176.587 175.800 -0.011 0.000 1.098 41 F CA -0.297 57.715 58.000 0.021 0.000 1.228 41 F CB 0.522 39.536 39.000 0.022 0.000 1.042 41 F HN -0.263 nan 8.300 nan 0.000 0.557 42 S N 0.826 116.583 115.700 0.095 0.000 3.524 42 S HA -0.105 4.365 4.470 0.000 0.000 0.377 42 S C -0.191 174.436 174.600 0.046 0.000 0.949 42 S CA 0.357 58.579 58.200 0.035 0.000 1.264 42 S CB -1.643 61.561 63.200 0.007 0.000 0.918 42 S HN 0.103 nan 8.310 nan 0.000 0.517 43 V N -0.065 119.879 119.914 0.050 0.000 3.181 43 V HA 0.490 4.610 4.120 0.000 0.000 0.308 43 V C -0.240 175.857 176.094 0.005 0.000 1.214 43 V CA -1.247 61.067 62.300 0.022 0.000 1.053 43 V CB 2.130 33.963 31.823 0.017 0.000 1.069 43 V HN 0.288 nan 8.190 nan 0.000 0.441 44 D N 0.505 120.900 120.400 -0.009 0.000 2.302 44 D HA 0.305 4.945 4.640 0.000 0.000 0.248 44 D C 1.084 177.375 176.300 -0.015 0.000 1.094 44 D CA -0.216 53.777 54.000 -0.011 0.000 0.897 44 D CB 1.163 41.955 40.800 -0.013 0.000 1.200 44 D HN 0.617 nan 8.370 nan 0.000 0.429 45 E N 0.854 121.048 120.200 -0.010 0.000 2.267 45 E HA -0.206 4.144 4.350 0.000 0.000 0.197 45 E C 0.439 177.029 176.600 -0.016 0.000 0.998 45 E CA 1.072 57.466 56.400 -0.009 0.000 0.830 45 E CB -0.029 29.670 29.700 -0.002 0.000 0.751 45 E HN 0.500 nan 8.360 nan 0.000 0.491 46 D N 0.951 121.341 120.400 -0.017 0.000 2.224 46 D HA -0.069 4.571 4.640 0.000 0.000 0.205 46 D C 1.586 177.869 176.300 -0.029 0.000 0.965 46 D CA 1.108 55.097 54.000 -0.018 0.000 0.852 46 D CB 0.045 40.836 40.800 -0.015 0.000 0.947 46 D HN 0.204 nan 8.370 nan 0.000 0.494 47 A N 0.317 123.114 122.820 -0.038 0.000 2.275 47 A HA 0.200 4.520 4.320 0.000 0.000 0.212 47 A C 0.635 178.169 177.584 -0.084 0.000 1.201 47 A CA -0.140 51.861 52.037 -0.059 0.000 0.843 47 A CB 0.266 19.229 19.000 -0.062 0.000 0.873 47 A HN 0.063 nan 8.150 nan 0.000 0.492 48 V N 1.381 121.252 119.914 -0.071 0.000 2.432 48 V HA 0.295 4.415 4.120 0.000 0.000 0.271 48 V C 0.389 176.438 176.094 -0.075 0.000 1.046 48 V CA -0.424 61.822 62.300 -0.091 0.000 0.945 48 V CB 0.769 32.547 31.823 -0.074 0.000 0.992 48 V HN 0.569 nan 8.190 nan 0.000 0.471 49 R N 5.925 126.371 120.500 -0.090 0.000 2.295 49 R HA 0.613 4.953 4.340 0.000 0.000 0.324 49 R C -1.344 174.922 176.300 -0.057 0.000 0.968 49 R CA -0.602 55.462 56.100 -0.061 0.000 0.837 49 R CB 0.889 31.157 30.300 -0.053 0.000 1.133 49 R HN 0.706 nan 8.270 nan 0.000 0.450 50 L N 4.196 125.397 121.223 -0.036 0.000 2.262 50 L HA 0.290 4.630 4.340 0.000 0.000 0.288 50 L C -0.152 176.709 176.870 -0.016 0.000 1.035 50 L CA -0.947 53.877 54.840 -0.027 0.000 0.820 50 L CB 1.371 43.423 42.059 -0.011 0.000 1.204 50 L HN 0.742 nan 8.230 nan 0.000 0.424 51 D N 5.149 125.541 120.400 -0.014 0.000 2.455 51 D HA 0.046 4.686 4.640 0.000 0.000 0.241 51 D C -1.546 174.753 176.300 -0.003 0.000 1.138 51 D CA -1.003 52.993 54.000 -0.007 0.000 0.877 51 D CB 1.254 42.053 40.800 -0.002 0.000 1.187 51 D HN 0.248 nan 8.370 nan 0.000 0.451 52 P HA -0.239 nan 4.420 nan 0.000 0.219 52 P C 1.109 178.411 177.300 0.003 0.000 1.145 52 P CA 1.439 64.533 63.100 -0.010 0.000 0.813 52 P CB -0.042 31.645 31.700 -0.021 0.000 0.771 53 S N -0.981 114.723 115.700 0.006 0.000 2.370 53 S HA -0.194 4.276 4.470 0.000 0.000 0.226 53 S C 1.909 176.524 174.600 0.026 0.000 1.033 53 S CA 1.270 59.478 58.200 0.014 0.000 1.011 53 S CB -1.620 61.586 63.200 0.010 0.000 0.852 53 S HN 0.113 nan 8.310 nan 0.000 0.457 54 I N 2.565 123.149 120.570 0.024 0.000 2.226 54 I HA -0.187 3.983 4.170 0.000 0.000 0.245 54 I C 2.831 178.992 176.117 0.074 0.000 1.100 54 I CA 1.629 62.950 61.300 0.034 0.000 1.374 54 I CB -0.711 37.301 38.000 0.020 0.000 1.057 54 I HN 0.365 nan 8.210 nan 0.000 0.413 55 N N 1.295 120.043 118.700 0.080 0.000 2.043 55 N HA -0.241 4.499 4.740 0.000 0.000 0.193 55 N C 1.744 177.382 175.510 0.213 0.000 1.037 55 N CA 1.819 54.957 53.050 0.146 0.000 0.851 55 N CB -0.093 38.416 38.487 0.036 0.000 1.027 55 N HN 0.310 nan 8.380 nan 0.000 0.422 56 E N -0.493 119.769 120.200 0.104 0.000 2.153 56 E HA -0.120 4.230 4.350 0.000 0.000 0.194 56 E C 1.908 178.589 176.600 0.136 0.000 0.988 56 E CA 0.897 57.364 56.400 0.112 0.000 0.811 56 E CB -0.185 29.543 29.700 0.047 0.000 0.746 56 E HN 0.522 nan 8.360 nan 0.000 0.466 57 A N 1.583 124.463 122.820 0.100 0.000 1.858 57 A HA -0.129 4.191 4.320 0.000 0.000 0.216 57 A C 2.417 180.046 177.584 0.075 0.000 1.190 57 A CA 1.733 53.811 52.037 0.069 0.000 0.617 57 A CB -0.727 18.297 19.000 0.040 0.000 0.827 57 A HN 0.300 nan 8.150 nan 0.000 0.443 58 A N -2.131 120.747 122.820 0.097 0.000 2.019 58 A HA -0.100 4.220 4.320 0.000 0.000 0.219 58 A C 1.738 179.295 177.584 -0.045 0.000 1.164 58 A CA 1.298 53.346 52.037 0.018 0.000 0.644 58 A CB -0.711 18.294 19.000 0.009 0.000 0.805 58 A HN 0.740 nan 8.150 nan 0.000 0.449 59 W N -0.827 120.465 121.300 -0.012 0.000 3.290 59 W HA 0.427 5.087 4.660 -0.000 0.000 0.287 59 W C 2.263 178.778 176.519 -0.007 0.000 1.288 59 W CA -0.046 57.293 57.345 -0.010 0.000 1.725 59 W CB -0.156 29.299 29.460 -0.009 0.000 1.103 59 W HN 0.370 nan 8.180 nan 0.000 0.670 60 A N 1.281 124.199 122.820 0.162 0.000 1.929 60 A HA -0.267 4.053 4.320 0.000 0.000 0.221 60 A C 1.835 179.461 177.584 0.070 0.000 1.211 60 A CA 1.807 53.902 52.037 0.097 0.000 0.657 60 A CB -0.564 18.470 19.000 0.057 0.000 0.827 60 A HN 0.365 nan 8.150 nan 0.000 0.462 61 R N -0.965 119.557 120.500 0.037 0.000 2.586 61 R HA 0.413 4.753 4.340 0.000 0.000 0.306 61 R C 0.632 176.942 176.300 0.018 0.000 1.079 61 R CA 0.352 56.465 56.100 0.021 0.000 1.083 61 R CB -0.179 30.119 30.300 -0.003 0.000 1.306 61 R HN 0.808 nan 8.270 nan 0.000 0.567 62 G N 0.971 109.804 108.800 0.056 0.000 2.655 62 G HA2 -0.267 3.693 3.960 0.000 0.000 0.680 62 G HA3 -0.267 3.693 3.960 0.000 0.000 0.680 62 G C -0.159 174.702 174.900 -0.065 0.000 1.302 62 G CA -0.424 44.713 45.100 0.062 0.000 0.872 62 G HN 0.316 nan 8.290 nan 0.000 0.540 63 R N -0.111 120.338 120.500 -0.086 0.000 2.236 63 R HA 0.317 4.657 4.340 0.000 0.000 0.208 63 R C 2.402 178.520 176.300 -0.302 0.000 1.036 63 R CA 1.944 57.825 56.100 -0.366 0.000 1.001 63 R CB -0.298 29.905 30.300 -0.161 0.000 0.896 63 R HN 0.975 nan 8.270 nan 0.000 0.464 64 A N -0.344 122.385 122.820 -0.151 0.000 2.288 64 A HA 0.188 4.508 4.320 0.000 0.000 0.216 64 A C 0.045 177.568 177.584 -0.102 0.000 1.199 64 A CA -0.231 51.739 52.037 -0.111 0.000 0.891 64 A CB 0.427 19.408 19.000 -0.032 0.000 0.923 64 A HN 0.167 nan 8.150 nan 0.000 0.500 65 N N 1.437 120.075 118.700 -0.104 0.000 3.114 65 N HA 0.150 4.890 4.740 0.000 0.000 0.289 65 N C -0.977 174.475 175.510 -0.097 0.000 1.519 65 N CA 0.154 53.157 53.050 -0.078 0.000 1.026 65 N CB 0.885 39.345 38.487 -0.044 0.000 1.306 65 N HN 0.065 nan 8.380 nan 0.000 0.495 66 T N 2.558 117.038 114.554 -0.125 0.000 2.889 66 T HA 0.287 4.637 4.350 0.000 0.000 0.291 66 T C -1.916 172.735 174.700 -0.081 0.000 0.995 66 T CA -0.897 61.127 62.100 -0.127 0.000 1.092 66 T CB 1.257 70.023 68.868 -0.171 0.000 0.954 66 T HN 0.253 nan 8.240 nan 0.000 0.506 67 P HA 0.130 nan 4.420 nan 0.000 0.271 67 P C 0.691 177.963 177.300 -0.047 0.000 1.218 67 P CA -0.318 62.755 63.100 -0.045 0.000 0.780 67 P CB 0.767 32.447 31.700 -0.035 0.000 0.901 68 S N 1.302 116.979 115.700 -0.038 0.000 2.474 68 S HA -0.026 4.444 4.470 0.000 0.000 0.235 68 S C 0.676 175.253 174.600 -0.038 0.000 0.997 68 S CA 0.698 58.877 58.200 -0.036 0.000 0.949 68 S CB -0.283 62.900 63.200 -0.027 0.000 0.766 68 S HN 0.489 nan 8.310 nan 0.000 0.517 69 K N -0.296 120.080 120.400 -0.040 0.000 2.469 69 K HA 0.747 5.067 4.320 0.000 0.000 0.268 69 K C -1.609 174.961 176.600 -0.049 0.000 1.027 69 K CA -0.860 55.398 56.287 -0.048 0.000 0.893 69 K CB 2.250 34.726 32.500 -0.039 0.000 1.460 69 K HN 0.157 nan 8.250 nan 0.000 0.449 70 I N 0.891 121.425 120.570 -0.061 0.000 2.731 70 I HA 0.209 4.379 4.170 0.000 0.000 0.286 70 I C -1.592 174.491 176.117 -0.057 0.000 1.421 70 I CA -0.455 60.814 61.300 -0.051 0.000 1.071 70 I CB 1.473 39.444 38.000 -0.048 0.000 1.375 70 I HN 0.497 nan 8.210 nan 0.000 0.425 71 R N 5.435 125.914 120.500 -0.035 0.000 2.298 71 R HA 0.634 4.974 4.340 0.000 0.000 0.310 71 R C -1.072 175.218 176.300 -0.018 0.000 1.068 71 R CA -0.320 55.765 56.100 -0.025 0.000 0.957 71 R CB 1.761 32.054 30.300 -0.011 0.000 1.003 71 R HN 0.369 nan 8.270 nan 0.000 0.454 72 V N 3.714 123.619 119.914 -0.013 0.000 2.841 72 V HA 0.383 4.503 4.120 0.000 0.000 0.310 72 V C -0.922 175.184 176.094 0.021 0.000 1.090 72 V CA -0.932 61.364 62.300 -0.006 0.000 0.930 72 V CB 2.099 33.906 31.823 -0.026 0.000 1.014 72 V HN 0.706 nan 8.190 nan 0.000 0.425 73 R N 4.505 125.016 120.500 0.019 0.000 2.229 73 R HA 0.809 5.149 4.340 0.000 0.000 0.332 73 R C -0.590 175.722 176.300 0.019 0.000 0.989 73 R CA -0.005 56.121 56.100 0.043 0.000 0.842 73 R CB 1.236 31.560 30.300 0.040 0.000 1.119 73 R HN 0.863 nan 8.270 nan 0.000 0.456 74 A N 3.003 125.843 122.820 0.033 0.000 2.380 74 A HA 0.867 5.187 4.320 0.000 0.000 0.315 74 A C -1.311 176.308 177.584 0.058 0.000 1.101 74 A CA -0.629 51.348 52.037 -0.101 0.000 0.771 74 A CB 1.896 20.579 19.000 -0.529 0.000 1.287 74 A HN 0.813 nan 8.150 nan 0.000 0.436 75 A N 0.783 123.621 122.820 0.030 0.000 2.413 75 A HA 0.850 5.170 4.320 0.000 0.000 0.307 75 A C -0.322 177.345 177.584 0.139 0.000 1.087 75 A CA -0.675 51.487 52.037 0.209 0.000 0.750 75 A CB 1.249 20.426 19.000 0.294 0.000 1.296 75 A HN 1.031 nan 8.150 nan 0.000 0.423 76 R N 0.774 121.440 120.500 0.278 0.000 2.599 76 R HA 0.794 5.135 4.340 0.000 0.000 0.295 76 R C -1.175 175.256 176.300 0.219 0.000 0.963 76 R CA -0.380 55.801 56.100 0.134 0.000 0.883 76 R CB 1.011 31.491 30.300 0.299 0.000 1.171 76 R HN 1.289 nan 8.270 nan 0.000 0.450 77 F N -0.295 119.696 119.950 0.069 0.000 3.593 77 F HA 0.432 4.959 4.527 0.000 0.000 0.323 77 F C -1.200 174.619 175.800 0.033 0.000 1.006 77 F CA -0.732 57.296 58.000 0.047 0.000 0.812 77 F CB 0.221 39.244 39.000 0.039 0.000 1.650 77 F HN 0.838 nan 8.300 nan 0.000 0.449 78 E N -0.186 120.291 120.200 0.462 0.000 8.579 78 E HA -0.148 4.202 4.350 0.000 0.000 0.541 78 E C -0.058 176.619 176.600 0.129 0.000 1.412 78 E CA 0.825 57.399 56.400 0.290 0.000 2.608 78 E CB -0.341 29.509 29.700 0.251 0.000 0.975 78 E HN 0.941 nan 8.360 nan 0.000 0.263 79 E N 0.969 121.226 120.200 0.094 0.000 2.516 79 E HA -0.057 4.293 4.350 0.000 0.000 0.199 79 E C 1.279 177.901 176.600 0.035 0.000 1.069 79 E CA 1.715 58.149 56.400 0.057 0.000 0.876 79 E CB 0.092 29.820 29.700 0.047 0.000 0.843 79 E HN 0.481 nan 8.360 nan 0.000 0.530 80 E N 0.438 120.654 120.200 0.026 0.000 2.467 80 E HA 0.187 4.537 4.350 0.000 0.000 0.213 80 E C -0.038 176.560 176.600 -0.004 0.000 0.823 80 E CA 0.480 56.884 56.400 0.007 0.000 1.233 80 E CB 0.527 30.226 29.700 -0.001 0.000 1.233 80 E HN 0.195 nan 8.360 nan 0.000 0.585 81 G N 2.290 111.081 108.800 -0.016 0.000 3.439 81 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 81 G HA3 -0.130 3.830 3.960 0.000 0.000 0.686 81 G C -0.645 174.201 174.900 -0.089 0.000 1.075 81 G CA 0.103 45.182 45.100 -0.035 0.000 0.926 81 G HN 0.364 nan 8.290 nan 0.000 0.485 82 E N 0.671 120.758 120.200 -0.189 0.000 2.456 82 E HA 0.880 5.230 4.350 0.000 0.000 0.278 82 E C -0.320 176.075 176.600 -0.343 0.000 1.034 82 E CA -0.941 55.312 56.400 -0.245 0.000 0.846 82 E CB 1.610 31.140 29.700 -0.283 0.000 1.460 82 E HN 1.994 nan 8.360 nan 0.000 0.463 83 A N 1.044 123.677 122.820 -0.312 0.000 2.427 83 A HA 0.647 4.967 4.320 0.000 0.000 0.298 83 A C -1.221 176.199 177.584 -0.273 0.000 1.036 83 A CA -0.709 51.130 52.037 -0.331 0.000 0.701 83 A CB 0.932 19.715 19.000 -0.361 0.000 1.250 83 A HN 0.538 nan 8.150 nan 0.000 0.412 84 I N 2.587 123.028 120.570 -0.216 0.000 2.404 84 I HA 0.594 4.764 4.170 0.000 0.000 0.293 84 I C -0.718 175.341 176.117 -0.097 0.000 0.992 84 I CA -0.874 60.364 61.300 -0.104 0.000 1.149 84 I CB 1.917 39.922 38.000 0.009 0.000 1.315 84 I HN 0.407 nan 8.210 nan 0.000 0.446 85 V N 4.929 124.791 119.914 -0.087 0.000 3.078 85 V HA 0.612 4.732 4.120 0.000 0.000 0.311 85 V C -0.649 175.423 176.094 -0.035 0.000 1.138 85 V CA -0.663 61.589 62.300 -0.080 0.000 1.007 85 V CB 2.244 33.991 31.823 -0.126 0.000 1.045 85 V HN 0.936 nan 8.190 nan 0.000 0.432 86 E N 1.446 121.633 120.200 -0.021 0.000 2.454 86 E HA 0.825 5.175 4.350 0.000 0.000 0.279 86 E C -0.417 176.182 176.600 -0.001 0.000 1.029 86 E CA -0.863 55.534 56.400 -0.006 0.000 0.831 86 E CB 1.831 31.533 29.700 0.004 0.000 1.405 86 E HN 0.894 nan 8.360 nan 0.000 0.463 87 A N 0.494 123.316 122.820 0.004 0.000 2.275 87 A HA 0.369 4.689 4.320 0.000 0.000 0.276 87 A C -0.096 177.493 177.584 0.007 0.000 1.232 87 A CA 0.202 52.242 52.037 0.005 0.000 0.814 87 A CB 0.002 19.007 19.000 0.009 0.000 1.145 87 A HN 0.641 nan 8.150 nan 0.000 0.508 88 E N 0.000 120.204 120.200 0.007 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.406 56.400 0.010 0.000 0.976 88 E CB 0.000 29.706 29.700 0.011 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440