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 1k9m_1_Y 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 0.000 176.725 176.600 0.208 0.000 1.382 7 E CA 0.000 56.548 56.400 0.248 0.000 0.976 7 E CB 0.000 29.799 29.700 0.165 0.000 0.812 8 R N 0.514 121.157 120.500 0.238 0.000 2.829 8 R HA 0.496 4.836 4.340 0.000 0.000 0.284 8 R C -1.991 174.414 176.300 0.176 0.000 1.006 8 R CA -0.876 55.324 56.100 0.166 0.000 0.844 8 R CB 0.693 31.061 30.300 0.112 0.000 1.309 8 R HN 0.184 nan 8.270 nan 0.000 0.494 9 V N 1.618 121.600 119.914 0.112 0.000 2.398 9 V HA 0.580 4.700 4.120 0.000 0.000 0.286 9 V C -0.552 175.594 176.094 0.086 0.000 1.026 9 V CA -0.534 61.821 62.300 0.092 0.000 0.868 9 V CB 1.600 33.455 31.823 0.053 0.000 0.982 9 V HN 0.505 nan 8.190 nan 0.000 0.443 10 V N 3.365 123.336 119.914 0.096 0.000 2.823 10 V HA 0.492 4.612 4.120 0.000 0.000 0.312 10 V C -0.010 176.088 176.094 0.007 0.000 1.072 10 V CA -0.566 61.776 62.300 0.070 0.000 0.937 10 V CB 2.659 34.580 31.823 0.164 0.000 1.013 10 V HN 0.851 nan 8.190 nan 0.000 0.430 11 T N 5.747 120.281 114.554 -0.033 0.000 2.753 11 T HA 0.511 4.861 4.350 0.000 0.000 0.297 11 T C -0.257 174.342 174.700 -0.169 0.000 0.981 11 T CA -0.199 61.858 62.100 -0.071 0.000 0.956 11 T CB 0.160 69.000 68.868 -0.046 0.000 0.936 11 T HN 0.315 nan 8.240 nan 0.000 0.463 12 I N 6.624 127.057 120.570 -0.229 0.000 2.315 12 I HA 0.331 4.501 4.170 0.000 0.000 0.291 12 I C -2.136 173.854 176.117 -0.212 0.000 1.006 12 I CA -3.652 57.407 61.300 -0.403 0.000 1.265 12 I CB 0.606 38.385 38.000 -0.370 0.000 1.387 12 I HN 0.292 nan 8.210 nan 0.000 0.475 13 P HA 0.331 nan 4.420 nan 0.000 0.285 13 P C -0.328 176.940 177.300 -0.053 0.000 1.259 13 P CA -0.368 62.690 63.100 -0.070 0.000 0.794 13 P CB 1.713 33.400 31.700 -0.021 0.000 0.940 14 L N 3.275 124.473 121.223 -0.042 0.000 3.218 14 L HA 0.317 4.657 4.340 0.000 0.000 0.279 14 L C 2.062 178.915 176.870 -0.028 0.000 1.287 14 L CA -0.328 54.491 54.840 -0.035 0.000 1.024 14 L CB -0.148 41.883 42.059 -0.048 0.000 1.409 14 L HN 0.330 nan 8.230 nan 0.000 0.580 15 R N -1.659 118.831 120.500 -0.017 0.000 2.189 15 R HA -0.047 4.293 4.340 0.000 0.000 0.218 15 R C 0.604 176.897 176.300 -0.011 0.000 1.074 15 R CA 1.011 57.103 56.100 -0.013 0.000 0.991 15 R CB -0.159 30.138 30.300 -0.005 0.000 0.883 15 R HN 0.142 nan 8.270 nan 0.000 0.457 16 D N 1.317 121.715 120.400 -0.004 0.000 2.363 16 D HA 0.047 4.687 4.640 0.000 0.000 0.220 16 D C 1.533 177.824 176.300 -0.014 0.000 0.994 16 D CA 0.990 54.989 54.000 -0.003 0.000 0.890 16 D CB 0.324 41.130 40.800 0.011 0.000 0.906 16 D HN 0.442 nan 8.370 nan 0.000 0.530 17 A N 0.521 123.325 122.820 -0.026 0.000 2.168 17 A HA -0.093 4.227 4.320 0.000 0.000 0.215 17 A C 2.020 179.576 177.584 -0.046 0.000 1.152 17 A CA 0.474 52.484 52.037 -0.044 0.000 0.716 17 A CB -0.239 18.723 19.000 -0.063 0.000 0.794 17 A HN 0.096 nan 8.150 nan 0.000 0.465 18 R N -0.468 120.011 120.500 -0.034 0.000 2.235 18 R HA 0.041 4.381 4.340 0.000 0.000 0.213 18 R C 2.170 178.456 176.300 -0.022 0.000 1.059 18 R CA 0.801 56.883 56.100 -0.030 0.000 0.997 18 R CB -0.281 30.006 30.300 -0.022 0.000 0.884 18 R HN 0.482 nan 8.270 nan 0.000 0.462 19 A N 1.136 123.944 122.820 -0.019 0.000 2.015 19 A HA -0.114 4.206 4.320 0.000 0.000 0.219 19 A C 0.963 178.537 177.584 -0.017 0.000 1.163 19 A CA 0.564 52.593 52.037 -0.013 0.000 0.646 19 A CB -0.054 18.940 19.000 -0.009 0.000 0.806 19 A HN 0.193 nan 8.150 nan 0.000 0.448 20 E N 0.919 121.101 120.200 -0.030 0.000 2.313 20 E HA 0.335 4.685 4.350 0.000 0.000 0.272 20 E C -2.510 174.064 176.600 -0.045 0.000 1.038 20 E CA -2.667 53.707 56.400 -0.043 0.000 0.863 20 E CB 0.611 30.272 29.700 -0.066 0.000 1.060 20 E HN 0.137 nan 8.360 nan 0.000 0.402 21 P HA -0.068 nan 4.420 nan 0.000 0.262 21 P C -0.157 177.122 177.300 -0.035 0.000 1.182 21 P CA 0.056 63.159 63.100 0.006 0.000 0.761 21 P CB 0.612 32.356 31.700 0.075 0.000 0.795 22 N N 2.405 121.123 118.700 0.030 0.000 2.133 22 N HA -0.215 4.525 4.740 0.000 0.000 0.193 22 N C 1.569 177.078 175.510 -0.001 0.000 1.012 22 N CA 1.535 54.591 53.050 0.009 0.000 0.871 22 N CB -0.888 37.618 38.487 0.032 0.000 1.011 22 N HN 0.672 nan 8.380 nan 0.000 0.435 23 H N -0.326 118.716 119.070 -0.047 0.000 2.563 23 H HA 0.168 4.724 4.556 0.000 0.000 0.272 23 H C -0.039 175.247 175.328 -0.069 0.000 1.005 23 H CA 0.554 56.572 56.048 -0.049 0.000 1.171 23 H CB -0.106 29.642 29.762 -0.024 0.000 1.351 23 H HN 0.175 nan 8.280 nan 0.000 0.602 24 K N 0.780 120.905 120.400 -0.459 0.000 2.826 24 K HA 0.266 4.586 4.320 0.000 0.000 0.206 24 K C 1.215 177.644 176.600 -0.286 0.000 1.116 24 K CA -0.295 55.747 56.287 -0.408 0.000 1.045 24 K CB 0.991 33.198 32.500 -0.489 0.000 0.758 24 K HN 0.052 nan 8.250 nan 0.000 0.465 25 R N 0.852 121.194 120.500 -0.264 0.000 2.062 25 R HA -0.057 4.283 4.340 0.000 0.000 0.231 25 R C 2.284 178.403 176.300 -0.302 0.000 1.136 25 R CA 1.554 57.517 56.100 -0.230 0.000 0.948 25 R CB -0.369 29.816 30.300 -0.193 0.000 0.845 25 R HN 0.230 nan 8.270 nan 0.000 0.430 26 A N 2.176 124.691 122.820 -0.508 0.000 1.881 26 A HA -0.313 4.007 4.320 0.000 0.000 0.219 26 A C 1.595 178.920 177.584 -0.431 0.000 1.215 26 A CA 2.471 54.030 52.037 -0.796 0.000 0.648 26 A CB -0.858 17.005 19.000 -1.896 0.000 0.832 26 A HN 0.303 nan 8.150 nan 0.000 0.455 27 D N -0.706 119.532 120.400 -0.270 0.000 2.092 27 D HA -0.159 4.481 4.640 0.000 0.000 0.193 27 D C 1.892 178.180 176.300 -0.021 0.000 0.994 27 D CA 1.802 55.805 54.000 0.005 0.000 0.828 27 D CB -0.321 40.495 40.800 0.028 0.000 0.963 27 D HN 0.438 nan 8.370 nan 0.000 0.450 28 K N 0.791 121.146 120.400 -0.076 0.000 2.097 28 K HA -0.017 4.303 4.320 0.000 0.000 0.206 28 K C 1.821 178.397 176.600 -0.040 0.000 1.049 28 K CA 1.334 57.590 56.287 -0.051 0.000 0.933 28 K CB -0.588 31.871 32.500 -0.068 0.000 0.717 28 K HN 0.093 nan 8.250 nan 0.000 0.442 29 A N 0.297 123.074 122.820 -0.073 0.000 1.851 29 A HA -0.198 4.122 4.320 0.000 0.000 0.216 29 A C 2.166 179.744 177.584 -0.010 0.000 1.195 29 A CA 2.120 54.123 52.037 -0.057 0.000 0.622 29 A CB -0.661 18.277 19.000 -0.103 0.000 0.831 29 A HN 0.374 nan 8.150 nan 0.000 0.444 30 M N -0.228 119.383 119.600 0.017 0.000 2.260 30 M HA -0.105 4.375 4.480 0.000 0.000 0.261 30 M C 1.719 178.051 176.300 0.054 0.000 1.066 30 M CA 1.355 56.699 55.300 0.072 0.000 1.082 30 M CB -0.655 32.040 32.600 0.158 0.000 1.388 30 M HN 0.480 nan 8.290 nan 0.000 0.419 31 I N -1.783 118.809 120.570 0.038 0.000 2.480 31 I HA -0.227 3.943 4.170 0.000 0.000 0.251 31 I C 1.921 178.061 176.117 0.039 0.000 1.124 31 I CA 0.582 61.902 61.300 0.035 0.000 1.444 31 I CB -0.299 37.715 38.000 0.024 0.000 1.098 31 I HN 0.211 nan 8.210 nan 0.000 0.428 32 L N 0.585 121.828 121.223 0.034 0.000 2.056 32 L HA -0.198 4.142 4.340 0.000 0.000 0.207 32 L C 2.528 179.446 176.870 0.081 0.000 1.078 32 L CA 1.462 56.333 54.840 0.052 0.000 0.749 32 L CB -0.403 41.674 42.059 0.030 0.000 0.901 32 L HN 0.200 nan 8.230 nan 0.000 0.433 33 I N -0.311 120.291 120.570 0.052 0.000 2.163 33 I HA -0.349 3.821 4.170 0.000 0.000 0.243 33 I C 2.865 179.037 176.117 0.091 0.000 1.085 33 I CA 1.427 62.761 61.300 0.056 0.000 1.347 33 I CB -0.375 37.642 38.000 0.028 0.000 1.044 33 I HN 0.265 nan 8.210 nan 0.000 0.408 34 R N 1.259 121.797 120.500 0.064 0.000 2.096 34 R HA -0.182 4.158 4.340 0.000 0.000 0.235 34 R C 1.999 178.342 176.300 0.071 0.000 1.127 34 R CA 1.627 57.758 56.100 0.051 0.000 0.968 34 R CB -0.115 30.203 30.300 0.030 0.000 0.861 34 R HN 0.443 nan 8.270 nan 0.000 0.440 35 E N -0.877 119.374 120.200 0.085 0.000 2.208 35 E HA -0.194 4.156 4.350 0.000 0.000 0.193 35 E C 1.823 178.493 176.600 0.118 0.000 0.988 35 E CA 0.616 57.062 56.400 0.077 0.000 0.828 35 E CB -0.179 29.558 29.700 0.063 0.000 0.763 35 E HN 0.497 nan 8.360 nan 0.000 0.478 36 H N 1.385 120.512 119.070 0.095 0.000 2.307 36 H HA -0.005 4.551 4.556 0.000 0.000 0.303 36 H C 2.198 177.688 175.328 0.269 0.000 1.073 36 H CA 1.060 57.226 56.048 0.196 0.000 1.338 36 H CB 0.050 29.925 29.762 0.188 0.000 1.389 36 H HN 0.113 nan 8.280 nan 0.000 0.503 37 L N 0.390 121.821 121.223 0.346 0.000 2.079 37 L HA -0.171 4.169 4.340 0.000 0.000 0.210 37 L C 3.069 180.077 176.870 0.230 0.000 1.081 37 L CA 1.073 56.086 54.840 0.287 0.000 0.752 37 L CB -0.576 41.501 42.059 0.029 0.000 0.896 37 L HN 0.270 nan 8.230 nan 0.000 0.433 38 A N 0.092 122.978 122.820 0.109 0.000 1.933 38 A HA -0.239 4.081 4.320 0.000 0.000 0.218 38 A C 2.435 180.042 177.584 0.038 0.000 1.175 38 A CA 1.991 54.063 52.037 0.058 0.000 0.628 38 A CB -0.369 18.643 19.000 0.021 0.000 0.814 38 A HN 0.396 nan 8.150 nan 0.000 0.444 39 K N -1.460 118.924 120.400 -0.027 0.000 2.044 39 K HA -0.121 4.199 4.320 0.000 0.000 0.204 39 K C 1.738 178.198 176.600 -0.233 0.000 1.049 39 K CA 1.090 57.270 56.287 -0.179 0.000 0.945 39 K CB -0.327 31.967 32.500 -0.343 0.000 0.724 39 K HN 0.576 nan 8.250 nan 0.000 0.440 40 H N -1.128 117.916 119.070 -0.043 0.000 2.546 40 H HA -0.025 4.531 4.556 0.000 0.000 0.277 40 H C 0.468 175.703 175.328 -0.155 0.000 1.004 40 H CA 0.844 56.829 56.048 -0.106 0.000 1.231 40 H CB 0.242 29.913 29.762 -0.153 0.000 1.382 40 H HN 0.196 nan 8.280 nan 0.000 0.580 41 F N 0.165 120.136 119.950 0.036 0.000 2.698 41 F HA 0.180 4.707 4.527 0.000 0.000 0.304 41 F C 0.737 176.528 175.800 -0.014 0.000 1.108 41 F CA -0.303 57.709 58.000 0.020 0.000 1.263 41 F CB 0.422 39.435 39.000 0.020 0.000 1.013 41 F HN -0.274 nan 8.300 nan 0.000 0.532 42 S N 1.033 116.786 115.700 0.088 0.000 3.292 42 S HA -0.108 4.362 4.470 0.000 0.000 0.360 42 S C -0.193 174.433 174.600 0.043 0.000 0.930 42 S CA 0.213 58.432 58.200 0.032 0.000 1.317 42 S CB -1.285 61.918 63.200 0.005 0.000 0.920 42 S HN 0.132 nan 8.310 nan 0.000 0.540 43 V N 0.794 120.732 119.914 0.041 0.000 3.159 43 V HA 0.424 4.544 4.120 0.000 0.000 0.308 43 V C -0.277 175.817 176.094 -0.001 0.000 1.190 43 V CA -1.207 61.102 62.300 0.015 0.000 1.037 43 V CB 2.304 34.133 31.823 0.010 0.000 1.060 43 V HN 0.373 nan 8.190 nan 0.000 0.437 44 D N 0.865 121.257 120.400 -0.013 0.000 2.345 44 D HA 0.265 4.905 4.640 0.000 0.000 0.247 44 D C 1.137 177.426 176.300 -0.017 0.000 1.108 44 D CA -0.086 53.906 54.000 -0.015 0.000 0.894 44 D CB 1.102 41.892 40.800 -0.016 0.000 1.203 44 D HN 0.612 nan 8.370 nan 0.000 0.430 45 E N 1.106 121.300 120.200 -0.011 0.000 2.331 45 E HA -0.177 4.173 4.350 0.000 0.000 0.199 45 E C 0.506 177.096 176.600 -0.016 0.000 1.008 45 E CA 0.701 57.095 56.400 -0.009 0.000 0.843 45 E CB 0.141 29.840 29.700 -0.001 0.000 0.761 45 E HN 0.476 nan 8.360 nan 0.000 0.507 46 D N 0.843 121.232 120.400 -0.018 0.000 2.224 46 D HA -0.058 4.582 4.640 0.000 0.000 0.205 46 D C 1.741 178.022 176.300 -0.032 0.000 0.965 46 D CA 0.937 54.924 54.000 -0.020 0.000 0.852 46 D CB 0.117 40.907 40.800 -0.017 0.000 0.947 46 D HN 0.188 nan 8.370 nan 0.000 0.494 47 A N 0.741 123.535 122.820 -0.042 0.000 2.218 47 A HA 0.113 4.433 4.320 0.000 0.000 0.209 47 A C 1.077 178.607 177.584 -0.091 0.000 1.168 47 A CA 0.002 51.999 52.037 -0.067 0.000 0.804 47 A CB 0.229 19.185 19.000 -0.073 0.000 0.834 47 A HN -0.001 nan 8.150 nan 0.000 0.482 48 V N 1.349 121.219 119.914 -0.074 0.000 2.455 48 V HA 0.284 4.404 4.120 0.000 0.000 0.273 48 V C 0.412 176.463 176.094 -0.073 0.000 1.045 48 V CA -0.293 61.953 62.300 -0.090 0.000 0.976 48 V CB 0.632 32.416 31.823 -0.065 0.000 0.993 48 V HN 0.589 nan 8.190 nan 0.000 0.475 49 R N 5.908 126.355 120.500 -0.089 0.000 2.387 49 R HA 0.646 4.986 4.340 0.000 0.000 0.314 49 R C -1.425 174.843 176.300 -0.053 0.000 0.958 49 R CA -0.581 55.483 56.100 -0.059 0.000 0.846 49 R CB 1.001 31.269 30.300 -0.054 0.000 1.147 49 R HN 0.698 nan 8.270 nan 0.000 0.447 50 L N 3.847 125.051 121.223 -0.032 0.000 2.287 50 L HA 0.322 4.662 4.340 0.000 0.000 0.287 50 L C -0.302 176.560 176.870 -0.013 0.000 1.022 50 L CA -1.056 53.770 54.840 -0.022 0.000 0.814 50 L CB 1.574 43.630 42.059 -0.004 0.000 1.217 50 L HN 0.751 nan 8.230 nan 0.000 0.420 51 D N 5.036 125.429 120.400 -0.012 0.000 2.424 51 D HA 0.080 4.720 4.640 0.000 0.000 0.244 51 D C -1.561 174.737 176.300 -0.003 0.000 1.134 51 D CA -1.123 52.873 54.000 -0.006 0.000 0.881 51 D CB 1.357 42.156 40.800 -0.002 0.000 1.191 51 D HN 0.231 nan 8.370 nan 0.000 0.445 52 P HA -0.261 nan 4.420 nan 0.000 0.219 52 P C 1.125 178.424 177.300 -0.001 0.000 1.145 52 P CA 1.567 64.658 63.100 -0.014 0.000 0.813 52 P CB -0.019 31.666 31.700 -0.024 0.000 0.771 53 S N -0.877 114.826 115.700 0.005 0.000 2.353 53 S HA -0.213 4.257 4.470 0.000 0.000 0.222 53 S C 1.918 176.534 174.600 0.027 0.000 1.035 53 S CA 1.381 59.590 58.200 0.014 0.000 1.025 53 S CB -1.680 61.526 63.200 0.011 0.000 0.902 53 S HN 0.093 nan 8.310 nan 0.000 0.440 54 I N 2.802 123.388 120.570 0.026 0.000 2.151 54 I HA -0.253 3.917 4.170 0.000 0.000 0.243 54 I C 2.867 179.030 176.117 0.077 0.000 1.080 54 I CA 1.891 63.215 61.300 0.039 0.000 1.339 54 I CB -0.788 37.228 38.000 0.028 0.000 1.039 54 I HN 0.396 nan 8.210 nan 0.000 0.409 55 N N 1.167 119.912 118.700 0.075 0.000 2.043 55 N HA -0.243 4.497 4.740 0.000 0.000 0.193 55 N C 1.741 177.360 175.510 0.182 0.000 1.037 55 N CA 1.871 54.998 53.050 0.129 0.000 0.851 55 N CB -0.115 38.380 38.487 0.015 0.000 1.027 55 N HN 0.323 nan 8.380 nan 0.000 0.422 56 E N -0.505 119.746 120.200 0.085 0.000 2.153 56 E HA -0.134 4.216 4.350 0.000 0.000 0.194 56 E C 1.918 178.594 176.600 0.126 0.000 0.988 56 E CA 0.946 57.403 56.400 0.095 0.000 0.811 56 E CB -0.204 29.518 29.700 0.038 0.000 0.746 56 E HN 0.533 nan 8.360 nan 0.000 0.466 57 A N 1.476 124.354 122.820 0.097 0.000 1.877 57 A HA -0.106 4.214 4.320 0.000 0.000 0.216 57 A C 2.380 180.014 177.584 0.084 0.000 1.186 57 A CA 1.669 53.750 52.037 0.073 0.000 0.620 57 A CB -0.562 18.465 19.000 0.046 0.000 0.822 57 A HN 0.294 nan 8.150 nan 0.000 0.443 58 A N -2.316 120.576 122.820 0.119 0.000 2.014 58 A HA -0.018 4.302 4.320 0.000 0.000 0.218 58 A C 1.596 179.190 177.584 0.017 0.000 1.163 58 A CA 1.051 53.124 52.037 0.061 0.000 0.652 58 A CB -0.613 18.426 19.000 0.066 0.000 0.808 58 A HN 0.717 nan 8.150 nan 0.000 0.449 59 W N -0.909 120.386 121.300 -0.009 0.000 3.220 59 W HA 0.480 5.140 4.660 -0.000 0.000 0.328 59 W C 2.115 178.632 176.519 -0.004 0.000 1.205 59 W CA -0.199 57.142 57.345 -0.007 0.000 1.773 59 W CB -0.136 29.321 29.460 -0.006 0.000 1.086 59 W HN 0.355 nan 8.180 nan 0.000 0.622 60 A N 1.203 124.121 122.820 0.164 0.000 1.896 60 A HA -0.245 4.075 4.320 0.000 0.000 0.220 60 A C 1.846 179.475 177.584 0.075 0.000 1.206 60 A CA 1.621 53.718 52.037 0.100 0.000 0.647 60 A CB -0.482 18.554 19.000 0.060 0.000 0.828 60 A HN 0.337 nan 8.150 nan 0.000 0.455 61 R N -0.876 119.651 120.500 0.044 0.000 2.702 61 R HA 0.406 4.746 4.340 0.000 0.000 0.314 61 R C 0.622 176.934 176.300 0.021 0.000 1.152 61 R CA 0.348 56.463 56.100 0.025 0.000 1.097 61 R CB -0.238 30.062 30.300 0.001 0.000 1.343 61 R HN 0.794 nan 8.270 nan 0.000 0.575 62 G N 0.950 109.787 108.800 0.061 0.000 2.685 62 G HA2 -0.287 3.673 3.960 0.000 0.000 0.387 62 G HA3 -0.287 3.673 3.960 0.000 0.000 0.387 62 G C -0.053 174.805 174.900 -0.071 0.000 1.324 62 G CA -0.314 44.823 45.100 0.062 0.000 0.878 62 G HN 0.348 nan 8.290 nan 0.000 0.527 63 R N -0.164 120.272 120.500 -0.107 0.000 2.193 63 R HA 0.290 4.630 4.340 0.000 0.000 0.213 63 R C 2.625 178.739 176.300 -0.310 0.000 1.055 63 R CA 2.110 57.978 56.100 -0.387 0.000 0.995 63 R CB -0.329 29.854 30.300 -0.195 0.000 0.893 63 R HN 0.974 nan 8.270 nan 0.000 0.459 64 A N -0.152 122.576 122.820 -0.152 0.000 2.197 64 A HA 0.150 4.470 4.320 0.000 0.000 0.210 64 A C 0.003 177.528 177.584 -0.099 0.000 1.180 64 A CA -0.079 51.894 52.037 -0.106 0.000 0.846 64 A CB 0.376 19.358 19.000 -0.029 0.000 0.884 64 A HN 0.191 nan 8.150 nan 0.000 0.487 65 N N 1.312 119.951 118.700 -0.101 0.000 3.044 65 N HA 0.176 4.916 4.740 0.000 0.000 0.254 65 N C -1.061 174.393 175.510 -0.094 0.000 1.253 65 N CA 0.135 53.140 53.050 -0.076 0.000 0.944 65 N CB 0.945 39.407 38.487 -0.042 0.000 1.217 65 N HN 0.023 nan 8.380 nan 0.000 0.498 66 T N 2.674 117.157 114.554 -0.118 0.000 2.882 66 T HA 0.321 4.671 4.350 0.000 0.000 0.287 66 T C -1.965 172.691 174.700 -0.074 0.000 0.992 66 T CA -0.961 61.068 62.100 -0.118 0.000 1.076 66 T CB 1.248 70.022 68.868 -0.157 0.000 0.961 66 T HN 0.267 nan 8.240 nan 0.000 0.490 67 P HA 0.126 nan 4.420 nan 0.000 0.271 67 P C 0.757 178.032 177.300 -0.042 0.000 1.218 67 P CA -0.298 62.778 63.100 -0.039 0.000 0.780 67 P CB 0.813 32.496 31.700 -0.028 0.000 0.901 68 S N 1.788 117.467 115.700 -0.035 0.000 2.442 68 S HA -0.073 4.397 4.470 0.000 0.000 0.236 68 S C 0.666 175.243 174.600 -0.037 0.000 1.007 68 S CA 0.778 58.958 58.200 -0.034 0.000 0.965 68 S CB -0.360 62.825 63.200 -0.026 0.000 0.773 68 S HN 0.527 nan 8.310 nan 0.000 0.504 69 K N -0.404 119.973 120.400 -0.038 0.000 2.430 69 K HA 0.761 5.081 4.320 0.000 0.000 0.268 69 K C -1.555 175.018 176.600 -0.044 0.000 1.043 69 K CA -0.887 55.372 56.287 -0.047 0.000 0.899 69 K CB 2.063 34.539 32.500 -0.040 0.000 1.472 69 K HN 0.151 nan 8.250 nan 0.000 0.451 70 I N 0.794 121.333 120.570 -0.052 0.000 2.731 70 I HA 0.195 4.365 4.170 0.000 0.000 0.286 70 I C -1.578 174.514 176.117 -0.041 0.000 1.421 70 I CA -0.429 60.848 61.300 -0.039 0.000 1.071 70 I CB 1.454 39.434 38.000 -0.033 0.000 1.375 70 I HN 0.487 nan 8.210 nan 0.000 0.425 71 R N 5.262 125.748 120.500 -0.023 0.000 2.389 71 R HA 0.615 4.955 4.340 0.000 0.000 0.295 71 R C -1.105 175.192 176.300 -0.005 0.000 1.075 71 R CA -0.276 55.816 56.100 -0.014 0.000 1.005 71 R CB 1.696 31.993 30.300 -0.004 0.000 0.987 71 R HN 0.375 nan 8.270 nan 0.000 0.452 72 V N 4.049 123.966 119.914 0.004 0.000 2.686 72 V HA 0.339 4.459 4.120 0.000 0.000 0.306 72 V C -0.819 175.298 176.094 0.037 0.000 1.065 72 V CA -0.848 61.460 62.300 0.013 0.000 0.894 72 V CB 2.004 33.828 31.823 0.002 0.000 1.004 72 V HN 0.684 nan 8.190 nan 0.000 0.424 73 R N 4.423 124.940 120.500 0.028 0.000 2.255 73 R HA 0.807 5.147 4.340 0.000 0.000 0.326 73 R C -0.574 175.734 176.300 0.014 0.000 0.986 73 R CA -0.017 56.110 56.100 0.046 0.000 0.847 73 R CB 1.330 31.654 30.300 0.041 0.000 1.111 73 R HN 0.842 nan 8.270 nan 0.000 0.452 74 A N 2.994 125.827 122.820 0.022 0.000 2.386 74 A HA 0.816 5.136 4.320 0.000 0.000 0.311 74 A C -1.386 176.178 177.584 -0.034 0.000 1.068 74 A CA -0.632 51.318 52.037 -0.145 0.000 0.743 74 A CB 1.903 20.568 19.000 -0.558 0.000 1.258 74 A HN 0.803 nan 8.150 nan 0.000 0.429 75 A N 1.270 124.059 122.820 -0.052 0.000 2.380 75 A HA 0.871 5.191 4.320 0.000 0.000 0.315 75 A C -0.218 177.388 177.584 0.037 0.000 1.101 75 A CA -0.699 51.416 52.037 0.130 0.000 0.771 75 A CB 1.182 20.334 19.000 0.252 0.000 1.287 75 A HN 1.028 nan 8.150 nan 0.000 0.436 76 R N 0.894 121.509 120.500 0.193 0.000 2.534 76 R HA 0.765 5.105 4.340 0.000 0.000 0.301 76 R C -1.104 175.298 176.300 0.170 0.000 0.961 76 R CA -0.359 55.780 56.100 0.064 0.000 0.871 76 R CB 0.882 31.331 30.300 0.249 0.000 1.170 76 R HN 1.193 nan 8.270 nan 0.000 0.446 77 F N 0.034 120.013 119.950 0.048 0.000 3.870 77 F HA 0.433 4.960 4.527 0.000 0.000 0.319 77 F C -0.979 174.835 175.800 0.023 0.000 0.975 77 F CA -0.598 57.423 58.000 0.035 0.000 0.799 77 F CB 0.104 39.121 39.000 0.029 0.000 1.712 77 F HN 0.808 nan 8.300 nan 0.000 0.460 78 E N -0.172 120.333 120.200 0.507 0.000 8.959 78 E HA -0.191 4.159 4.350 0.000 0.000 0.409 78 E C 0.087 176.766 176.600 0.132 0.000 1.446 78 E CA 1.077 57.665 56.400 0.313 0.000 2.542 78 E CB -0.439 29.420 29.700 0.265 0.000 1.118 78 E HN 0.902 nan 8.360 nan 0.000 0.379 79 E N 0.611 120.867 120.200 0.093 0.000 2.435 79 E HA 0.022 4.372 4.350 0.000 0.000 0.195 79 E C 1.341 177.960 176.600 0.031 0.000 1.029 79 E CA 1.582 58.015 56.400 0.055 0.000 0.865 79 E CB 0.136 29.864 29.700 0.046 0.000 0.833 79 E HN 0.451 nan 8.360 nan 0.000 0.510 80 E N 0.285 120.496 120.200 0.019 0.000 2.572 80 E HA 0.224 4.574 4.350 0.000 0.000 0.220 80 E C -0.246 176.346 176.600 -0.013 0.000 0.945 80 E CA 0.267 56.668 56.400 0.002 0.000 1.070 80 E CB 0.557 30.255 29.700 -0.005 0.000 1.090 80 E HN 0.261 nan 8.360 nan 0.000 0.506 81 G N 2.287 111.073 108.800 -0.023 0.000 3.172 81 G HA2 -0.183 3.777 3.960 0.000 0.000 0.686 81 G HA3 -0.183 3.777 3.960 0.000 0.000 0.686 81 G C -0.594 174.243 174.900 -0.106 0.000 1.009 81 G CA 0.150 45.222 45.100 -0.047 0.000 0.787 81 G HN 0.262 nan 8.290 nan 0.000 0.559 82 E N 0.359 120.439 120.200 -0.200 0.000 2.422 82 E HA 0.790 5.140 4.350 0.000 0.000 0.280 82 E C -0.495 175.879 176.600 -0.377 0.000 1.091 82 E CA -0.875 55.366 56.400 -0.266 0.000 0.849 82 E CB 1.120 30.640 29.700 -0.301 0.000 1.353 82 E HN 2.100 nan 8.360 nan 0.000 0.449 83 A N 1.402 124.023 122.820 -0.332 0.000 2.422 83 A HA 0.708 5.028 4.320 0.000 0.000 0.302 83 A C -1.103 176.302 177.584 -0.299 0.000 1.041 83 A CA -0.734 51.083 52.037 -0.367 0.000 0.708 83 A CB 1.000 19.753 19.000 -0.413 0.000 1.257 83 A HN 0.533 nan 8.150 nan 0.000 0.414 84 I N 2.756 123.181 120.570 -0.241 0.000 2.433 84 I HA 0.534 4.704 4.170 0.000 0.000 0.292 84 I C -0.817 175.236 176.117 -0.106 0.000 1.001 84 I CA -0.770 60.460 61.300 -0.116 0.000 1.119 84 I CB 1.898 39.901 38.000 0.004 0.000 1.289 84 I HN 0.399 nan 8.210 nan 0.000 0.438 85 V N 5.399 125.258 119.914 -0.091 0.000 2.962 85 V HA 0.599 4.719 4.120 0.000 0.000 0.313 85 V C -0.558 175.516 176.094 -0.033 0.000 1.099 85 V CA -0.636 61.617 62.300 -0.079 0.000 0.971 85 V CB 2.255 34.009 31.823 -0.116 0.000 1.028 85 V HN 0.914 nan 8.190 nan 0.000 0.430 86 E N 1.674 121.863 120.200 -0.017 0.000 2.454 86 E HA 0.824 5.174 4.350 0.000 0.000 0.279 86 E C -0.417 176.185 176.600 0.004 0.000 1.029 86 E CA -0.867 55.532 56.400 -0.002 0.000 0.831 86 E CB 1.913 31.616 29.700 0.005 0.000 1.405 86 E HN 0.875 nan 8.360 nan 0.000 0.463 87 A N 0.589 123.414 122.820 0.008 0.000 2.307 87 A HA 0.321 4.641 4.320 0.000 0.000 0.271 87 A C -0.096 177.495 177.584 0.012 0.000 1.188 87 A CA 0.276 52.319 52.037 0.011 0.000 0.810 87 A CB -0.021 18.987 19.000 0.013 0.000 1.123 87 A HN 0.653 nan 8.150 nan 0.000 0.509 88 E N 0.000 120.207 120.200 0.012 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.408 56.400 0.013 0.000 0.976 88 E CB 0.000 29.709 29.700 0.015 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440