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 2f66_1_E DATA FIRST_RESID 15 DATA SEQUENCE SQLFHDEVPL FDNSITSKDK EVIETLSEIY SIVITLDHVE KAYLKDSIDD DATA SEQUENCE TQYTNTVDKL LKQFKVYLNS QNKEEINKHF QSIEAFADTY NITASNAITR DATA SEQUENCE LERGIPITAE H 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.672 174.600 0.120 0.000 1.055 15 S CA 0.000 58.291 58.200 0.152 0.000 1.107 15 S CB 0.000 63.255 63.200 0.092 0.000 0.593 16 Q N 1.240 121.062 119.800 0.037 0.000 2.402 16 Q HA 0.452 4.792 4.340 -0.000 0.000 0.206 16 Q C 1.731 177.698 176.000 -0.055 0.000 0.919 16 Q CA 0.573 56.358 55.803 -0.030 0.000 0.923 16 Q CB -0.022 28.671 28.738 -0.076 0.000 1.048 16 Q HN 0.559 nan 8.270 nan 0.000 0.515 17 L N -0.520 120.636 121.223 -0.112 0.000 2.034 17 L HA -0.006 4.334 4.340 -0.000 0.000 0.203 17 L C 0.606 177.283 176.870 -0.323 0.000 1.074 17 L CA 0.893 55.545 54.840 -0.314 0.000 0.748 17 L CB -0.138 41.568 42.059 -0.587 0.000 0.905 17 L HN 0.143 nan 8.230 nan 0.000 0.439 18 F N -0.243 119.738 119.950 0.051 0.000 2.640 18 F HA 0.086 4.613 4.527 0.000 0.000 0.354 18 F C 1.414 177.264 175.800 0.084 0.000 1.213 18 F CA -0.274 57.754 58.000 0.047 0.000 1.314 18 F CB -0.435 38.578 39.000 0.021 0.000 1.679 18 F HN 0.074 nan 8.300 nan 0.000 0.622 19 H N 0.217 119.330 119.070 0.072 0.000 2.268 19 H HA 0.080 4.636 4.556 0.000 0.000 0.313 19 H C 0.433 175.790 175.328 0.049 0.000 1.056 19 H CA 1.106 57.183 56.048 0.048 0.000 1.369 19 H CB 0.267 30.034 29.762 0.009 0.000 1.422 19 H HN 0.135 nan 8.280 nan 0.000 0.520 20 D N 1.440 121.797 120.400 -0.071 0.000 2.225 20 D HA 0.083 4.722 4.640 -0.000 0.000 0.249 20 D C -0.109 176.171 176.300 -0.033 0.000 1.052 20 D CA -0.242 53.676 54.000 -0.136 0.000 0.909 20 D CB 1.089 41.846 40.800 -0.072 0.000 1.186 20 D HN 0.442 nan 8.370 nan 0.000 0.431 21 E N 0.187 120.360 120.200 -0.046 0.000 2.459 21 E HA 0.090 4.440 4.350 -0.000 0.000 0.264 21 E C -0.602 175.995 176.600 -0.005 0.000 1.055 21 E CA 0.215 56.603 56.400 -0.019 0.000 0.957 21 E CB 0.876 30.558 29.700 -0.030 0.000 0.952 21 E HN 0.100 nan 8.360 nan 0.000 0.448 22 V N 4.188 124.101 119.914 -0.001 0.000 2.656 22 V HA 0.316 4.436 4.120 -0.000 0.000 0.307 22 V C -1.787 174.290 176.094 -0.027 0.000 1.051 22 V CA -1.391 60.908 62.300 -0.003 0.000 0.893 22 V CB 1.536 33.368 31.823 0.015 0.000 0.999 22 V HN 0.717 nan 8.190 nan 0.000 0.426 23 P HA 0.278 nan 4.420 nan 0.000 0.276 23 P C 0.548 177.784 177.300 -0.106 0.000 1.244 23 P CA -0.476 62.596 63.100 -0.047 0.000 0.801 23 P CB 1.628 33.323 31.700 -0.009 0.000 1.006 24 L N 1.321 122.429 121.223 -0.193 0.000 2.027 24 L HA 0.080 4.420 4.340 -0.000 0.000 0.206 24 L C 0.665 177.198 176.870 -0.563 0.000 1.074 24 L CA 1.606 56.177 54.840 -0.449 0.000 0.745 24 L CB -0.700 40.982 42.059 -0.628 0.000 0.898 24 L HN 0.339 nan 8.230 nan 0.000 0.433 25 F N 0.537 120.479 119.950 -0.015 0.000 2.564 25 F HA 0.263 4.790 4.527 -0.000 0.000 0.361 25 F C 0.319 176.114 175.800 -0.009 0.000 1.161 25 F CA -1.468 56.523 58.000 -0.014 0.000 1.198 25 F CB 0.144 39.134 39.000 -0.016 0.000 1.424 25 F HN 0.146 nan 8.300 nan 0.000 0.517 26 D N -0.348 120.134 120.400 0.135 0.000 2.249 26 D HA -0.046 4.593 4.640 -0.000 0.000 0.269 26 D C 0.960 177.310 176.300 0.084 0.000 1.220 26 D CA -0.107 53.944 54.000 0.085 0.000 1.016 26 D CB 0.297 41.126 40.800 0.049 0.000 1.133 26 D HN 0.420 nan 8.370 nan 0.000 0.533 27 N N -1.959 116.773 118.700 0.052 0.000 2.398 27 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 27 N C 1.070 176.601 175.510 0.035 0.000 1.122 27 N CA 0.405 53.478 53.050 0.039 0.000 0.866 27 N CB 0.312 38.815 38.487 0.026 0.000 0.970 27 N HN 0.227 nan 8.380 nan 0.000 0.462 28 S N -0.252 115.474 115.700 0.044 0.000 2.496 28 S HA 0.130 4.599 4.470 -0.000 0.000 0.224 28 S C 0.589 175.216 174.600 0.044 0.000 0.996 28 S CA -0.520 57.703 58.200 0.038 0.000 0.927 28 S CB -0.249 62.973 63.200 0.037 0.000 0.774 28 S HN 0.467 nan 8.310 nan 0.000 0.524 29 I N 2.061 122.667 120.570 0.061 0.000 2.353 29 I HA 0.295 4.465 4.170 -0.000 0.000 0.293 29 I C 0.327 176.454 176.117 0.016 0.000 0.992 29 I CA -0.364 60.971 61.300 0.059 0.000 1.268 29 I CB 1.593 39.667 38.000 0.123 0.000 1.387 29 I HN 0.069 nan 8.210 nan 0.000 0.478 30 T N 3.806 118.363 114.554 0.005 0.000 2.860 30 T HA 0.014 4.364 4.350 -0.000 0.000 0.299 30 T C 1.281 175.952 174.700 -0.048 0.000 1.045 30 T CA 0.424 62.516 62.100 -0.015 0.000 1.071 30 T CB 1.524 70.389 68.868 -0.006 0.000 0.985 30 T HN 0.833 nan 8.240 nan 0.000 0.537 31 S N 1.632 117.300 115.700 -0.052 0.000 2.380 31 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 31 S C 1.970 176.519 174.600 -0.085 0.000 1.043 31 S CA 2.232 60.386 58.200 -0.078 0.000 1.038 31 S CB -0.463 62.704 63.200 -0.055 0.000 0.872 31 S HN 0.772 nan 8.310 nan 0.000 0.456 32 K N 0.246 120.614 120.400 -0.052 0.000 2.025 32 K HA -0.124 4.195 4.320 -0.000 0.000 0.207 32 K C 1.689 178.262 176.600 -0.045 0.000 1.049 32 K CA 1.719 57.982 56.287 -0.041 0.000 0.933 32 K CB -0.324 32.167 32.500 -0.016 0.000 0.714 32 K HN 0.293 nan 8.250 nan 0.000 0.438 33 D N 0.994 121.376 120.400 -0.031 0.000 2.126 33 D HA -0.230 4.410 4.640 -0.000 0.000 0.190 33 D C 1.771 178.029 176.300 -0.070 0.000 1.001 33 D CA 1.306 55.296 54.000 -0.017 0.000 0.841 33 D CB -0.157 40.651 40.800 0.013 0.000 0.949 33 D HN 0.273 nan 8.370 nan 0.000 0.446 34 K N 0.776 121.079 120.400 -0.161 0.000 2.113 34 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 34 K C 1.935 178.370 176.600 -0.275 0.000 1.047 34 K CA 1.362 57.419 56.287 -0.383 0.000 0.928 34 K CB 0.041 32.153 32.500 -0.646 0.000 0.716 34 K HN 0.163 nan 8.250 nan 0.000 0.446 35 E N -0.117 119.977 120.200 -0.176 0.000 2.077 35 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 35 E C 2.000 178.549 176.600 -0.085 0.000 0.989 35 E CA 1.272 57.601 56.400 -0.118 0.000 0.800 35 E CB 0.080 29.732 29.700 -0.080 0.000 0.746 35 E HN 0.105 nan 8.360 nan 0.000 0.452 36 V N 1.153 121.027 119.914 -0.068 0.000 2.295 36 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 36 V C 2.160 178.199 176.094 -0.090 0.000 1.049 36 V CA 1.468 63.733 62.300 -0.059 0.000 1.024 36 V CB -0.320 31.485 31.823 -0.029 0.000 0.648 36 V HN 0.210 nan 8.190 nan 0.000 0.447 37 I N 0.138 120.664 120.570 -0.073 0.000 2.286 37 I HA -0.221 3.948 4.170 -0.000 0.000 0.248 37 I C 2.396 178.502 176.117 -0.018 0.000 1.115 37 I CA 1.471 62.751 61.300 -0.034 0.000 1.392 37 I CB -0.632 37.436 38.000 0.113 0.000 1.065 37 I HN 0.394 nan 8.210 nan 0.000 0.418 38 E N -0.337 119.848 120.200 -0.026 0.000 2.077 38 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 38 E C 2.092 178.626 176.600 -0.109 0.000 0.989 38 E CA 1.838 58.216 56.400 -0.036 0.000 0.800 38 E CB -0.312 29.357 29.700 -0.051 0.000 0.746 38 E HN 0.468 nan 8.360 nan 0.000 0.452 39 T N 1.545 116.018 114.554 -0.134 0.000 2.833 39 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 39 T C 1.920 176.455 174.700 -0.275 0.000 1.054 39 T CA 0.709 62.667 62.100 -0.237 0.000 1.135 39 T CB -0.100 68.681 68.868 -0.145 0.000 0.869 39 T HN 0.083 nan 8.240 nan 0.000 0.466 40 L N 1.534 122.666 121.223 -0.151 0.000 2.093 40 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 40 L C 2.965 179.811 176.870 -0.040 0.000 1.085 40 L CA 1.331 56.118 54.840 -0.088 0.000 0.755 40 L CB -0.675 41.343 42.059 -0.068 0.000 0.904 40 L HN 0.398 nan 8.230 nan 0.000 0.435 41 S N -0.809 114.858 115.700 -0.055 0.000 2.382 41 S HA -0.172 4.297 4.470 -0.000 0.000 0.228 41 S C 1.777 176.382 174.600 0.008 0.000 1.027 41 S CA 0.878 59.082 58.200 0.005 0.000 0.991 41 S CB -0.250 62.944 63.200 -0.009 0.000 0.823 41 S HN 0.369 nan 8.310 nan 0.000 0.469 42 E N 1.614 121.710 120.200 -0.173 0.000 2.047 42 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 42 E C 2.177 178.645 176.600 -0.221 0.000 0.987 42 E CA 1.128 57.342 56.400 -0.311 0.000 0.799 42 E CB -0.524 28.642 29.700 -0.890 0.000 0.752 42 E HN 0.612 nan 8.360 nan 0.000 0.449 43 I N 0.519 120.938 120.570 -0.252 0.000 2.127 43 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 43 I C 2.568 178.773 176.117 0.147 0.000 1.075 43 I CA 1.417 62.707 61.300 -0.018 0.000 1.334 43 I CB -0.457 37.480 38.000 -0.104 0.000 1.040 43 I HN 0.079 nan 8.210 nan 0.000 0.405 44 Y N 1.299 121.620 120.300 0.036 0.000 2.114 44 Y HA -0.368 4.182 4.550 -0.000 0.000 0.282 44 Y C 2.909 178.835 175.900 0.042 0.000 1.165 44 Y CA 1.943 60.084 58.100 0.067 0.000 1.148 44 Y CB -0.554 37.927 38.460 0.034 0.000 0.972 44 Y HN 0.145 nan 8.280 nan 0.000 0.504 45 S N -0.046 115.660 115.700 0.010 0.000 2.370 45 S HA -0.225 4.245 4.470 -0.000 0.000 0.226 45 S C 2.039 176.579 174.600 -0.100 0.000 1.033 45 S CA 1.890 60.046 58.200 -0.072 0.000 1.011 45 S CB -0.706 62.508 63.200 0.023 0.000 0.852 45 S HN 0.558 nan 8.310 nan 0.000 0.457 46 I N 0.858 121.426 120.570 -0.005 0.000 2.252 46 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 46 I C 2.348 178.423 176.117 -0.070 0.000 1.102 46 I CA 0.888 62.199 61.300 0.018 0.000 1.385 46 I CB -0.323 37.778 38.000 0.169 0.000 1.064 46 I HN 0.197 nan 8.210 nan 0.000 0.414 47 V N 1.153 121.015 119.914 -0.086 0.000 2.255 47 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 47 V C 2.382 178.379 176.094 -0.161 0.000 1.051 47 V CA 1.722 63.949 62.300 -0.122 0.000 1.018 47 V CB -0.555 31.232 31.823 -0.060 0.000 0.641 47 V HN 0.294 nan 8.190 nan 0.000 0.445 48 I N 0.316 120.708 120.570 -0.296 0.000 2.163 48 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 48 I C 2.551 178.537 176.117 -0.218 0.000 1.085 48 I CA 2.256 63.381 61.300 -0.292 0.000 1.347 48 I CB -1.732 35.986 38.000 -0.471 0.000 1.044 48 I HN 0.371 nan 8.210 nan 0.000 0.408 49 T N 1.631 116.058 114.554 -0.211 0.000 2.746 49 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 49 T C 2.182 176.861 174.700 -0.035 0.000 1.039 49 T CA 0.949 62.960 62.100 -0.148 0.000 1.142 49 T CB -0.390 68.419 68.868 -0.100 0.000 0.866 49 T HN 0.221 nan 8.240 nan 0.000 0.444 50 L N 0.807 122.003 121.223 -0.045 0.000 2.013 50 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 50 L C 2.569 179.470 176.870 0.053 0.000 1.073 50 L CA 1.762 56.590 54.840 -0.020 0.000 0.753 50 L CB -0.491 41.524 42.059 -0.073 0.000 0.890 50 L HN 0.285 nan 8.230 nan 0.000 0.432 51 D N -1.084 119.355 120.400 0.064 0.000 2.084 51 D HA -0.229 4.411 4.640 -0.000 0.000 0.194 51 D C 2.048 178.448 176.300 0.167 0.000 0.990 51 D CA 1.551 55.614 54.000 0.105 0.000 0.826 51 D CB 0.074 40.927 40.800 0.090 0.000 0.971 51 D HN 0.321 nan 8.370 nan 0.000 0.453 52 H N -0.857 118.208 119.070 -0.009 0.000 2.387 52 H HA -0.009 4.547 4.556 -0.000 0.000 0.299 52 H C 2.239 177.600 175.328 0.056 0.000 1.090 52 H CA 1.001 57.057 56.048 0.013 0.000 1.332 52 H CB -0.522 29.242 29.762 0.003 0.000 1.386 52 H HN 0.061 nan 8.280 nan 0.000 0.516 53 V N 0.584 120.622 119.914 0.207 0.000 2.343 53 V HA -0.238 3.881 4.120 -0.000 0.000 0.247 53 V C 2.411 178.686 176.094 0.300 0.000 1.051 53 V CA 2.083 64.511 62.300 0.214 0.000 1.036 53 V CB -0.347 31.570 31.823 0.157 0.000 0.654 53 V HN 0.499 nan 8.190 nan 0.000 0.451 54 E N 0.222 120.599 120.200 0.295 0.000 2.051 54 E HA -0.301 4.049 4.350 -0.000 0.000 0.192 54 E C 2.332 179.000 176.600 0.113 0.000 0.991 54 E CA 1.721 58.275 56.400 0.257 0.000 0.799 54 E CB -0.096 29.719 29.700 0.191 0.000 0.748 54 E HN 0.551 nan 8.360 nan 0.000 0.449 55 K N 0.006 120.450 120.400 0.073 0.000 2.057 55 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 55 K C 2.056 178.668 176.600 0.020 0.000 1.049 55 K CA 1.098 57.392 56.287 0.011 0.000 0.931 55 K CB -0.177 32.293 32.500 -0.051 0.000 0.714 55 K HN 0.156 nan 8.250 nan 0.000 0.440 56 A N 0.536 123.397 122.820 0.068 0.000 1.883 56 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 56 A C 2.074 179.692 177.584 0.056 0.000 1.186 56 A CA 1.712 53.789 52.037 0.068 0.000 0.624 56 A CB -1.056 18.013 19.000 0.115 0.000 0.822 56 A HN 0.603 nan 8.150 nan 0.000 0.444 57 Y N 0.458 120.731 120.300 -0.045 0.000 2.207 57 Y HA -0.160 4.390 4.550 -0.000 0.000 0.287 57 Y C 1.897 177.701 175.900 -0.159 0.000 1.156 57 Y CA 1.869 59.885 58.100 -0.141 0.000 1.182 57 Y CB -0.193 38.012 38.460 -0.426 0.000 0.979 57 Y HN 0.226 nan 8.280 nan 0.000 0.521 58 L N -0.395 120.703 121.223 -0.208 0.000 2.131 58 L HA -0.115 4.224 4.340 -0.000 0.000 0.206 58 L C 2.141 178.893 176.870 -0.198 0.000 1.087 58 L CA 0.857 55.544 54.840 -0.255 0.000 0.767 58 L CB -0.430 41.563 42.059 -0.109 0.000 0.917 58 L HN -0.012 nan 8.230 nan 0.000 0.441 59 K N -0.386 119.939 120.400 -0.125 0.000 2.504 59 K HA -0.098 4.222 4.320 -0.000 0.000 0.195 59 K C 0.101 176.635 176.600 -0.111 0.000 1.036 59 K CA 0.485 56.716 56.287 -0.094 0.000 0.984 59 K CB -0.250 32.217 32.500 -0.056 0.000 0.788 59 K HN 0.137 nan 8.250 nan 0.000 0.488 60 D N -0.777 119.525 120.400 -0.163 0.000 3.027 60 D HA -0.105 4.535 4.640 -0.000 0.000 0.219 60 D C 0.070 176.322 176.300 -0.081 0.000 1.110 60 D CA 0.625 54.525 54.000 -0.167 0.000 0.841 60 D CB -1.443 39.270 40.800 -0.144 0.000 1.096 60 D HN 0.005 nan 8.370 nan 0.000 0.435 61 S N -0.958 114.717 115.700 -0.041 0.000 2.522 61 S HA 0.166 4.636 4.470 -0.000 0.000 0.227 61 S C 1.256 175.875 174.600 0.031 0.000 0.986 61 S CA 0.701 58.902 58.200 0.002 0.000 0.929 61 S CB 0.162 63.373 63.200 0.020 0.000 0.769 61 S HN 0.659 nan 8.310 nan 0.000 0.529 62 I N -1.190 119.410 120.570 0.050 0.000 3.195 62 I HA 0.646 4.816 4.170 -0.000 0.000 0.313 62 I C -2.025 174.177 176.117 0.143 0.000 1.237 62 I CA -1.369 59.997 61.300 0.110 0.000 0.963 62 I CB 2.025 40.127 38.000 0.171 0.000 1.278 62 I HN -0.135 nan 8.210 nan 0.000 0.460 63 D N 0.114 120.627 120.400 0.188 0.000 2.374 63 D HA 0.291 4.931 4.640 -0.000 0.000 0.239 63 D C 0.299 176.809 176.300 0.351 0.000 0.991 63 D CA -0.467 53.673 54.000 0.233 0.000 0.960 63 D CB 1.316 42.187 40.800 0.119 0.000 1.284 63 D HN 0.672 nan 8.370 nan 0.000 0.512 64 D N 0.421 121.079 120.400 0.429 0.000 2.569 64 D HA -0.303 4.337 4.640 -0.000 0.000 0.191 64 D C 1.490 177.881 176.300 0.152 0.000 1.042 64 D CA 2.764 56.936 54.000 0.286 0.000 0.873 64 D CB -0.498 40.423 40.800 0.201 0.000 0.946 64 D HN 0.553 nan 8.370 nan 0.000 0.467 65 T N 1.559 116.183 114.554 0.117 0.000 2.622 65 T HA -0.209 4.141 4.350 -0.000 0.000 0.266 65 T C 2.126 176.861 174.700 0.060 0.000 1.047 65 T CA 1.635 63.776 62.100 0.067 0.000 1.159 65 T CB -0.373 68.527 68.868 0.054 0.000 0.863 65 T HN 0.309 nan 8.240 nan 0.000 0.422 66 Q N -0.367 119.488 119.800 0.091 0.000 2.045 66 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 66 Q C 2.140 178.184 176.000 0.074 0.000 0.991 66 Q CA 2.046 57.899 55.803 0.083 0.000 0.851 66 Q CB -0.517 28.290 28.738 0.114 0.000 0.911 66 Q HN 0.596 nan 8.270 nan 0.000 0.418 67 Y N 1.775 122.064 120.300 -0.018 0.000 2.014 67 Y HA -0.296 4.254 4.550 -0.000 0.000 0.270 67 Y C 2.557 178.368 175.900 -0.148 0.000 1.145 67 Y CA 2.134 60.158 58.100 -0.127 0.000 1.106 67 Y CB -0.862 37.342 38.460 -0.426 0.000 0.968 67 Y HN 0.004 nan 8.280 nan 0.000 0.484 68 T N 1.120 115.534 114.554 -0.233 0.000 2.624 68 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 68 T C 1.545 176.109 174.700 -0.227 0.000 1.041 68 T CA 1.961 63.901 62.100 -0.268 0.000 1.159 68 T CB -0.559 68.258 68.868 -0.085 0.000 0.863 68 T HN 0.396 nan 8.240 nan 0.000 0.434 69 N N 0.598 119.221 118.700 -0.129 0.000 2.018 69 N HA -0.096 4.643 4.740 -0.000 0.000 0.196 69 N C 2.137 177.572 175.510 -0.125 0.000 1.043 69 N CA 1.837 54.830 53.050 -0.095 0.000 0.856 69 N CB -1.099 37.360 38.487 -0.047 0.000 1.042 69 N HN 0.344 nan 8.380 nan 0.000 0.423 70 T N 0.692 115.165 114.554 -0.135 0.000 2.624 70 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 70 T C 2.060 176.647 174.700 -0.187 0.000 1.041 70 T CA 1.438 63.459 62.100 -0.133 0.000 1.159 70 T CB -0.674 68.131 68.868 -0.106 0.000 0.863 70 T HN -0.004 nan 8.240 nan 0.000 0.434 71 V N 1.894 121.608 119.914 -0.334 0.000 2.469 71 V HA -0.195 3.925 4.120 -0.000 0.000 0.251 71 V C 2.433 178.404 176.094 -0.205 0.000 1.064 71 V CA 1.787 63.883 62.300 -0.340 0.000 1.066 71 V CB -0.559 30.916 31.823 -0.581 0.000 0.667 71 V HN 0.589 nan 8.190 nan 0.000 0.461 72 D N -0.065 120.229 120.400 -0.176 0.000 2.103 72 D HA -0.196 4.444 4.640 -0.000 0.000 0.199 72 D C 2.267 178.521 176.300 -0.078 0.000 0.978 72 D CA 1.338 55.272 54.000 -0.110 0.000 0.829 72 D CB 0.141 40.884 40.800 -0.095 0.000 0.981 72 D HN 0.421 nan 8.370 nan 0.000 0.464 73 K N 0.364 120.719 120.400 -0.076 0.000 2.057 73 K HA -0.119 4.200 4.320 -0.000 0.000 0.207 73 K C 2.557 179.132 176.600 -0.041 0.000 1.049 73 K CA 0.658 56.912 56.287 -0.054 0.000 0.931 73 K CB -0.053 32.418 32.500 -0.048 0.000 0.714 73 K HN 0.145 nan 8.250 nan 0.000 0.440 74 L N 0.847 122.043 121.223 -0.046 0.000 1.988 74 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 74 L C 2.485 179.369 176.870 0.025 0.000 1.071 74 L CA 1.134 55.966 54.840 -0.014 0.000 0.744 74 L CB -0.466 41.566 42.059 -0.044 0.000 0.893 74 L HN 0.212 nan 8.230 nan 0.000 0.433 75 L N -0.118 121.094 121.223 -0.017 0.000 2.127 75 L HA -0.264 4.076 4.340 -0.000 0.000 0.211 75 L C 2.708 179.633 176.870 0.092 0.000 1.089 75 L CA 1.297 56.154 54.840 0.029 0.000 0.757 75 L CB -0.463 41.572 42.059 -0.040 0.000 0.899 75 L HN 0.300 nan 8.230 nan 0.000 0.434 76 K N -0.038 120.374 120.400 0.020 0.000 2.025 76 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 76 K C 2.125 178.704 176.600 -0.036 0.000 1.049 76 K CA 1.399 57.681 56.287 -0.008 0.000 0.933 76 K CB 0.017 32.495 32.500 -0.036 0.000 0.714 76 K HN 0.354 nan 8.250 nan 0.000 0.438 77 Q N -0.360 119.410 119.800 -0.050 0.000 2.084 77 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 77 Q C 1.979 177.877 176.000 -0.170 0.000 0.978 77 Q CA 1.708 57.403 55.803 -0.181 0.000 0.844 77 Q CB -0.269 28.389 28.738 -0.133 0.000 0.898 77 Q HN 0.289 nan 8.270 nan 0.000 0.426 78 F N 2.107 122.016 119.950 -0.068 0.000 2.063 78 F HA -0.324 4.203 4.527 -0.000 0.000 0.298 78 F C 1.976 177.757 175.800 -0.032 0.000 1.109 78 F CA 1.619 59.631 58.000 0.019 0.000 1.212 78 F CB -0.022 38.970 39.000 -0.013 0.000 0.973 78 F HN -0.116 nan 8.300 nan 0.000 0.480 79 K N 0.234 120.607 120.400 -0.045 0.000 2.032 79 K HA -0.136 4.183 4.320 -0.000 0.000 0.209 79 K C 2.258 178.748 176.600 -0.185 0.000 1.048 79 K CA 1.612 57.828 56.287 -0.119 0.000 0.927 79 K CB -1.226 31.267 32.500 -0.010 0.000 0.712 79 K HN 0.281 nan 8.250 nan 0.000 0.441 80 V N 0.831 120.627 119.914 -0.197 0.000 2.324 80 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 80 V C 2.170 178.142 176.094 -0.203 0.000 1.060 80 V CA 1.703 63.871 62.300 -0.220 0.000 1.042 80 V CB -0.661 30.982 31.823 -0.300 0.000 0.650 80 V HN 0.273 nan 8.190 nan 0.000 0.450 81 Y N -0.768 119.406 120.300 -0.210 0.000 2.256 81 Y HA -0.144 4.406 4.550 -0.000 0.000 0.288 81 Y C 2.115 177.846 175.900 -0.282 0.000 1.155 81 Y CA 0.767 58.725 58.100 -0.237 0.000 1.203 81 Y CB -0.026 38.264 38.460 -0.283 0.000 0.980 81 Y HN 0.205 nan 8.280 nan 0.000 0.530 82 L N -0.060 121.031 121.223 -0.220 0.000 2.611 82 L HA 0.003 4.343 4.340 -0.000 0.000 0.229 82 L C 0.895 177.697 176.870 -0.114 0.000 1.137 82 L CA 0.306 55.009 54.840 -0.229 0.000 0.901 82 L CB -0.113 41.723 42.059 -0.371 0.000 1.098 82 L HN 0.333 nan 8.230 nan 0.000 0.456 83 N N -1.595 117.052 118.700 -0.089 0.000 2.211 83 N HA 0.026 4.766 4.740 -0.000 0.000 0.216 83 N C 1.162 176.648 175.510 -0.040 0.000 1.240 83 N CA 0.345 53.361 53.050 -0.057 0.000 0.895 83 N CB 0.825 39.276 38.487 -0.060 0.000 1.102 83 N HN 0.211 nan 8.380 nan 0.000 0.498 84 S N 1.088 116.767 115.700 -0.036 0.000 2.375 84 S HA 0.067 4.537 4.470 -0.000 0.000 0.231 84 S C 0.585 175.180 174.600 -0.008 0.000 1.319 84 S CA -0.139 58.050 58.200 -0.020 0.000 0.983 84 S CB -0.181 63.020 63.200 0.003 0.000 0.889 84 S HN -0.022 nan 8.310 nan 0.000 0.489 85 Q N 1.940 121.740 119.800 -0.000 0.000 2.330 85 Q HA 0.226 4.565 4.340 -0.000 0.000 0.279 85 Q C 0.069 176.070 176.000 0.000 0.000 1.024 85 Q CA 0.314 56.116 55.803 -0.002 0.000 0.900 85 Q CB -0.397 28.339 28.738 -0.003 0.000 1.221 85 Q HN 0.736 nan 8.270 nan 0.000 0.396 86 N N 0.942 119.643 118.700 0.001 0.000 2.741 86 N HA -0.235 4.504 4.740 -0.000 0.000 0.250 86 N C 0.816 176.334 175.510 0.013 0.000 1.115 86 N CA 1.233 54.288 53.050 0.008 0.000 0.724 86 N CB -0.876 37.616 38.487 0.009 0.000 1.090 86 N HN 0.805 nan 8.380 nan 0.000 0.558 87 K N 0.705 121.108 120.400 0.004 0.000 2.173 87 K HA -0.243 4.076 4.320 -0.000 0.000 0.207 87 K C 1.259 177.870 176.600 0.018 0.000 1.046 87 K CA 2.123 58.411 56.287 0.001 0.000 0.929 87 K CB -0.127 32.367 32.500 -0.008 0.000 0.720 87 K HN 0.276 nan 8.250 nan 0.000 0.453 88 E N 1.504 121.716 120.200 0.020 0.000 2.017 88 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 88 E C 2.120 178.745 176.600 0.041 0.000 0.997 88 E CA 1.437 57.853 56.400 0.026 0.000 0.804 88 E CB -0.259 29.452 29.700 0.018 0.000 0.757 88 E HN 0.341 nan 8.360 nan 0.000 0.448 89 E N 0.508 120.740 120.200 0.053 0.000 2.077 89 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 89 E C 2.305 179.005 176.600 0.167 0.000 0.989 89 E CA 0.733 57.190 56.400 0.095 0.000 0.800 89 E CB -0.250 29.518 29.700 0.113 0.000 0.746 89 E HN 0.329 nan 8.360 nan 0.000 0.452 90 I N 1.670 122.313 120.570 0.122 0.000 2.163 90 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 90 I C 2.291 178.508 176.117 0.166 0.000 1.085 90 I CA 0.983 62.356 61.300 0.123 0.000 1.347 90 I CB -0.297 37.716 38.000 0.022 0.000 1.044 90 I HN 0.099 nan 8.210 nan 0.000 0.408 91 N N 0.662 119.434 118.700 0.119 0.000 2.188 91 N HA -0.212 4.528 4.740 -0.000 0.000 0.184 91 N C 1.865 177.469 175.510 0.157 0.000 1.018 91 N CA 1.096 54.241 53.050 0.157 0.000 0.858 91 N CB -0.008 38.539 38.487 0.100 0.000 0.989 91 N HN 0.219 nan 8.380 nan 0.000 0.426 92 K N 0.863 121.315 120.400 0.086 0.000 2.032 92 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 92 K C 2.012 178.610 176.600 -0.003 0.000 1.048 92 K CA 1.433 57.724 56.287 0.006 0.000 0.927 92 K CB -0.265 32.192 32.500 -0.072 0.000 0.712 92 K HN 0.276 nan 8.250 nan 0.000 0.441 93 H N -1.200 117.926 119.070 0.094 0.000 2.299 93 H HA -0.116 4.440 4.556 -0.000 0.000 0.302 93 H C 2.016 177.435 175.328 0.152 0.000 1.078 93 H CA 1.821 57.927 56.048 0.098 0.000 1.323 93 H CB -0.450 29.366 29.762 0.090 0.000 1.381 93 H HN 0.230 nan 8.280 nan 0.000 0.498 94 F N 2.145 122.199 119.950 0.172 0.000 2.126 94 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 94 F C 2.578 178.455 175.800 0.129 0.000 1.096 94 F CA 1.411 59.495 58.000 0.141 0.000 1.255 94 F CB -0.333 38.737 39.000 0.117 0.000 0.997 94 F HN 0.111 nan 8.300 nan 0.000 0.479 95 Q N -0.268 119.596 119.800 0.105 0.000 2.045 95 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 95 Q C 2.529 178.517 176.000 -0.020 0.000 0.991 95 Q CA 2.717 58.522 55.803 0.004 0.000 0.851 95 Q CB -0.480 28.294 28.738 0.060 0.000 0.911 95 Q HN 0.545 nan 8.270 nan 0.000 0.418 96 S N 0.105 115.825 115.700 0.033 0.000 2.399 96 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 96 S C 1.915 176.577 174.600 0.104 0.000 1.022 96 S CA 0.871 59.124 58.200 0.089 0.000 0.983 96 S CB -0.449 62.785 63.200 0.057 0.000 0.803 96 S HN 0.307 nan 8.310 nan 0.000 0.480 97 I N 1.688 122.266 120.570 0.012 0.000 2.226 97 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 97 I C 2.842 178.937 176.117 -0.036 0.000 1.100 97 I CA 1.412 62.711 61.300 -0.001 0.000 1.374 97 I CB -0.275 37.737 38.000 0.019 0.000 1.057 97 I HN 0.298 nan 8.210 nan 0.000 0.413 98 E N 0.789 120.852 120.200 -0.229 0.000 2.107 98 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 98 E C 2.332 178.911 176.600 -0.035 0.000 0.982 98 E CA 1.266 57.540 56.400 -0.210 0.000 0.809 98 E CB -0.264 29.211 29.700 -0.375 0.000 0.756 98 E HN 0.465 nan 8.360 nan 0.000 0.459 99 A N 0.264 123.094 122.820 0.018 0.000 2.024 99 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 99 A C 1.839 179.452 177.584 0.048 0.000 1.164 99 A CA 1.049 53.108 52.037 0.037 0.000 0.643 99 A CB -0.596 18.444 19.000 0.066 0.000 0.806 99 A HN 0.148 nan 8.150 nan 0.000 0.451 100 F N -0.113 119.833 119.950 -0.006 0.000 2.664 100 F HA 0.369 4.896 4.527 -0.001 0.000 0.296 100 F C 1.642 177.474 175.800 0.054 0.000 1.125 100 F CA 0.004 58.022 58.000 0.029 0.000 1.444 100 F CB -0.116 38.902 39.000 0.030 0.000 1.114 100 F HN 0.176 nan 8.300 nan 0.000 0.576 101 A N 0.697 123.634 122.820 0.195 0.000 2.567 101 A HA -0.118 4.202 4.320 -0.000 0.000 0.240 101 A C 0.566 178.255 177.584 0.176 0.000 1.053 101 A CA -0.045 52.084 52.037 0.152 0.000 0.755 101 A CB -0.308 18.738 19.000 0.078 0.000 0.978 101 A HN 0.235 nan 8.150 nan 0.000 0.507 102 D N 3.145 123.684 120.400 0.232 0.000 2.489 102 D HA 0.011 4.651 4.640 -0.000 0.000 0.237 102 D C -0.078 176.458 176.300 0.394 0.000 1.212 102 D CA 0.295 54.533 54.000 0.397 0.000 1.058 102 D CB -0.114 40.846 40.800 0.266 0.000 1.098 102 D HN 0.394 nan 8.370 nan 0.000 0.509 103 T N 4.382 119.000 114.554 0.107 0.000 4.508 103 T HA 0.056 4.406 4.350 -0.000 0.000 0.232 103 T C -0.578 173.865 174.700 -0.429 0.000 1.027 103 T CA 0.051 62.056 62.100 -0.157 0.000 0.999 103 T CB -0.670 68.051 68.868 -0.244 0.000 1.402 103 T HN 0.226 nan 8.240 nan 0.000 1.003 104 Y N 0.426 120.744 120.300 0.029 0.000 2.524 104 Y HA 0.429 4.979 4.550 -0.000 0.000 0.344 104 Y C 1.090 177.011 175.900 0.036 0.000 1.012 104 Y CA -1.902 56.214 58.100 0.026 0.000 1.068 104 Y CB 1.147 39.621 38.460 0.024 0.000 1.249 104 Y HN 0.191 nan 8.280 nan 0.000 0.468 105 N N 0.254 119.043 118.700 0.149 0.000 3.002 105 N HA -0.190 4.550 4.740 -0.000 0.000 0.229 105 N C -1.034 174.510 175.510 0.057 0.000 0.927 105 N CA 0.764 53.875 53.050 0.101 0.000 0.980 105 N CB -0.998 37.563 38.487 0.123 0.000 1.077 105 N HN 0.551 nan 8.380 nan 0.000 0.572 106 I N 2.140 122.726 120.570 0.026 0.000 2.439 106 I HA 0.114 4.284 4.170 -0.000 0.000 0.283 106 I C 0.825 176.928 176.117 -0.023 0.000 1.023 106 I CA -0.447 60.853 61.300 0.000 0.000 1.100 106 I CB 1.688 39.681 38.000 -0.011 0.000 1.238 106 I HN 0.004 nan 8.210 nan 0.000 0.445 107 T N 2.277 116.825 114.554 -0.011 0.000 2.855 107 T HA 0.163 4.513 4.350 -0.000 0.000 0.314 107 T C 1.347 176.031 174.700 -0.028 0.000 1.077 107 T CA 0.011 62.101 62.100 -0.017 0.000 1.095 107 T CB 1.490 70.355 68.868 -0.005 0.000 0.987 107 T HN 0.652 nan 8.240 nan 0.000 0.546 108 A N 1.763 124.564 122.820 -0.031 0.000 2.070 108 A HA 0.002 4.322 4.320 -0.000 0.000 0.220 108 A C 2.557 180.129 177.584 -0.019 0.000 1.159 108 A CA 1.578 53.595 52.037 -0.033 0.000 0.656 108 A CB -1.161 17.821 19.000 -0.030 0.000 0.800 108 A HN 0.840 nan 8.150 nan 0.000 0.453 109 S N 0.696 116.389 115.700 -0.012 0.000 2.345 109 S HA -0.126 4.344 4.470 -0.000 0.000 0.219 109 S C 1.870 176.468 174.600 -0.004 0.000 1.031 109 S CA 1.185 59.382 58.200 -0.006 0.000 0.984 109 S CB -0.397 62.802 63.200 -0.002 0.000 0.874 109 S HN 0.689 nan 8.310 nan 0.000 0.451 110 N N 2.010 120.708 118.700 -0.003 0.000 2.188 110 N HA 0.008 4.748 4.740 -0.000 0.000 0.184 110 N C 1.909 177.417 175.510 -0.003 0.000 1.018 110 N CA 1.158 54.208 53.050 0.000 0.000 0.858 110 N CB -0.584 37.905 38.487 0.003 0.000 0.989 110 N HN 0.395 nan 8.380 nan 0.000 0.426 111 A N 1.452 124.265 122.820 -0.012 0.000 1.892 111 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 111 A C 2.255 179.835 177.584 -0.007 0.000 1.188 111 A CA 1.252 53.280 52.037 -0.016 0.000 0.631 111 A CB -0.703 18.277 19.000 -0.033 0.000 0.822 111 A HN 0.228 nan 8.150 nan 0.000 0.447 112 I N -0.245 120.321 120.570 -0.006 0.000 2.315 112 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 112 I C 2.343 178.464 176.117 0.006 0.000 1.117 112 I CA 2.293 63.593 61.300 0.000 0.000 1.404 112 I CB -0.584 37.415 38.000 -0.001 0.000 1.071 112 I HN 0.327 nan 8.210 nan 0.000 0.419 113 T N 1.283 115.841 114.554 0.005 0.000 2.708 113 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 113 T C 2.007 176.713 174.700 0.011 0.000 1.037 113 T CA 1.500 63.605 62.100 0.008 0.000 1.146 113 T CB -0.251 68.622 68.868 0.008 0.000 0.865 113 T HN 0.372 nan 8.240 nan 0.000 0.435 114 R N 0.919 121.425 120.500 0.010 0.000 2.066 114 R HA 0.096 4.436 4.340 -0.000 0.000 0.232 114 R C 2.570 178.885 176.300 0.025 0.000 1.131 114 R CA 0.922 57.029 56.100 0.012 0.000 0.955 114 R CB -0.945 29.359 30.300 0.007 0.000 0.851 114 R HN 0.341 nan 8.270 nan 0.000 0.432 115 L N 1.216 122.454 121.223 0.025 0.000 2.081 115 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 115 L C 2.295 179.191 176.870 0.043 0.000 1.080 115 L CA 1.602 56.464 54.840 0.038 0.000 0.754 115 L CB -0.333 41.741 42.059 0.025 0.000 0.893 115 L HN 0.289 nan 8.230 nan 0.000 0.433 116 E N -0.696 119.523 120.200 0.031 0.000 2.076 116 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 116 E C 1.896 178.516 176.600 0.034 0.000 0.979 116 E CA 0.391 56.809 56.400 0.030 0.000 0.807 116 E CB 0.079 29.791 29.700 0.020 0.000 0.761 116 E HN 0.272 nan 8.360 nan 0.000 0.454 117 R N 0.179 120.696 120.500 0.029 0.000 2.346 117 R HA 0.038 4.378 4.340 -0.000 0.000 0.199 117 R C 0.954 177.279 176.300 0.042 0.000 1.015 117 R CA 0.705 56.820 56.100 0.026 0.000 1.058 117 R CB -0.488 29.819 30.300 0.013 0.000 0.921 117 R HN 0.326 nan 8.270 nan 0.000 0.475 118 G N 1.678 110.518 108.800 0.066 0.000 2.198 118 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 118 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 118 G C 0.089 175.053 174.900 0.106 0.000 1.025 118 G CA 0.121 45.290 45.100 0.115 0.000 0.769 118 G HN 0.346 nan 8.290 nan 0.000 0.507 119 I N 2.357 122.952 120.570 0.040 0.000 2.325 119 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 119 I C -1.212 174.891 176.117 -0.022 0.000 1.019 119 I CA -2.281 58.993 61.300 -0.042 0.000 1.302 119 I CB 1.236 39.211 38.000 -0.042 0.000 1.401 119 I HN -0.028 nan 8.210 nan 0.000 0.485 120 P HA 0.188 nan 4.420 nan 0.000 0.272 120 P C -0.248 177.060 177.300 0.014 0.000 1.223 120 P CA -0.190 62.939 63.100 0.048 0.000 0.784 120 P CB 0.913 32.587 31.700 -0.044 0.000 0.923 121 I N 1.663 122.267 120.570 0.057 0.000 2.710 121 I HA 0.061 4.231 4.170 -0.000 0.000 0.286 121 I C 1.084 177.219 176.117 0.030 0.000 1.181 121 I CA 0.642 61.959 61.300 0.029 0.000 1.430 121 I CB 0.000 38.015 38.000 0.024 0.000 1.367 121 I HN 0.412 nan 8.210 nan 0.000 0.577 122 T N 2.097 116.660 114.554 0.014 0.000 2.863 122 T HA 0.586 4.936 4.350 -0.000 0.000 0.285 122 T C 0.082 174.787 174.700 0.008 0.000 1.009 122 T CA -1.002 61.099 62.100 0.003 0.000 0.989 122 T CB 1.926 70.785 68.868 -0.014 0.000 1.004 122 T HN 0.634 nan 8.240 nan 0.000 0.455 123 A N 1.570 124.379 122.820 -0.019 0.000 3.004 123 A HA 0.197 4.516 4.320 -0.000 0.000 0.252 123 A C 0.913 178.407 177.584 -0.151 0.000 1.802 123 A CA -0.399 51.602 52.037 -0.059 0.000 1.424 123 A CB -1.096 17.828 19.000 -0.127 0.000 1.005 123 A HN 0.889 nan 8.150 nan 0.000 0.631 124 E N 0.956 121.135 120.200 -0.034 0.000 2.506 124 E HA -0.017 4.333 4.350 -0.000 0.000 0.210 124 E C -0.114 176.523 176.600 0.062 0.000 1.325 124 E CA -0.176 56.215 56.400 -0.015 0.000 1.273 124 E CB -0.723 28.989 29.700 0.020 0.000 1.276 124 E HN 0.839 nan 8.360 nan 0.000 0.442 125 H N 0.000 119.090 119.070 0.034 0.000 2.539 125 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 125 H CA 0.000 56.066 56.048 0.030 0.000 1.023 125 H CB 0.000 29.770 29.762 0.014 0.000 1.292 125 H HN 0.000 nan 8.280 nan 0.000 0.496