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 2g0i_1_B DATA FIRST_RESID 0 DATA SEQUENCE SXIQATFIRR KGILESVELT GHAGSGEYGF DIVCAAVSTL SXNLVNALEV DATA SEQUENCE LADCTVSLQX DEFDGGYXKI DLSYITNKSD EKVQLLFEAF LLGITNLAEN DATA SEQUENCE SPEFVTAKIX TQ 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.314 174.600 -0.477 0.000 1.055 0 S CA 0.000 57.870 58.200 -0.550 0.000 1.107 0 S CB 0.000 62.515 63.200 -1.141 0.000 0.593 3 Q N 4.502 124.403 119.800 0.169 0.000 2.333 3 Q HA 0.828 5.168 4.340 -0.000 0.000 0.268 3 Q C -0.722 175.329 176.000 0.084 0.000 1.007 3 Q CA -0.645 55.231 55.803 0.122 0.000 0.810 3 Q CB 2.740 31.545 28.738 0.111 0.000 1.264 3 Q HN 0.686 nan 8.270 nan 0.000 0.452 4 A N 2.090 124.950 122.820 0.067 0.000 2.330 4 A HA 0.773 5.093 4.320 -0.000 0.000 0.327 4 A C -0.603 176.982 177.584 0.003 0.000 1.155 4 A CA -0.530 51.496 52.037 -0.019 0.000 0.803 4 A CB 1.215 20.217 19.000 0.003 0.000 1.208 4 A HN 0.570 nan 8.150 nan 0.000 0.477 5 T N 2.698 117.185 114.554 -0.112 0.000 2.864 5 T HA 0.509 4.859 4.350 -0.000 0.000 0.299 5 T C -0.930 173.709 174.700 -0.101 0.000 1.011 5 T CA 0.085 62.182 62.100 -0.005 0.000 0.975 5 T CB -0.056 68.828 68.868 0.026 0.000 0.962 5 T HN 0.371 nan 8.240 nan 0.000 0.448 6 F N 2.577 122.552 119.950 0.042 0.000 2.404 6 F HA 0.601 5.129 4.527 0.001 0.000 0.339 6 F C 0.482 176.273 175.800 -0.014 0.000 1.105 6 F CA -1.110 56.904 58.000 0.023 0.000 1.087 6 F CB 1.033 40.020 39.000 -0.022 0.000 1.143 6 F HN 0.325 nan 8.300 nan 0.000 0.491 7 I N 3.564 124.212 120.570 0.130 0.000 2.362 7 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 7 I C -0.290 175.822 176.117 -0.008 0.000 0.994 7 I CA -0.677 60.656 61.300 0.056 0.000 1.158 7 I CB 1.759 39.785 38.000 0.043 0.000 1.315 7 I HN 0.544 nan 8.210 nan 0.000 0.451 8 R N 6.591 127.076 120.500 -0.025 0.000 2.393 8 R HA 0.606 4.946 4.340 -0.000 0.000 0.310 8 R C -0.983 175.292 176.300 -0.042 0.000 0.968 8 R CA -0.666 55.395 56.100 -0.065 0.000 0.867 8 R CB 1.156 31.412 30.300 -0.074 0.000 1.124 8 R HN 0.615 nan 8.270 nan 0.000 0.450 9 R N 3.666 124.138 120.500 -0.046 0.000 2.502 9 R HA 0.220 4.560 4.340 -0.000 0.000 0.300 9 R C -0.592 175.687 176.300 -0.035 0.000 0.984 9 R CA -0.963 55.116 56.100 -0.035 0.000 0.882 9 R CB 1.696 31.975 30.300 -0.036 0.000 1.180 9 R HN 0.606 nan 8.270 nan 0.000 0.444 10 K N 1.162 121.544 120.400 -0.030 0.000 3.035 10 K HA -0.252 4.068 4.320 -0.000 0.000 0.262 10 K C 0.729 177.312 176.600 -0.029 0.000 1.024 10 K CA 1.160 57.431 56.287 -0.026 0.000 0.748 10 K CB -1.631 30.855 32.500 -0.024 0.000 1.247 10 K HN 1.245 nan 8.250 nan 0.000 0.482 11 G N -0.164 108.614 108.800 -0.036 0.000 2.241 11 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.244 11 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.244 11 G C 0.256 175.126 174.900 -0.051 0.000 0.998 11 G CA 0.243 45.319 45.100 -0.040 0.000 0.621 11 G HN 0.667 nan 8.290 nan 0.000 0.519 12 I N -0.541 119.998 120.570 -0.052 0.000 2.460 12 I HA 0.758 4.928 4.170 -0.000 0.000 0.298 12 I C 0.525 176.572 176.117 -0.116 0.000 0.989 12 I CA -1.447 59.815 61.300 -0.063 0.000 1.173 12 I CB 1.319 39.303 38.000 -0.028 0.000 1.338 12 I HN -0.018 nan 8.210 nan 0.000 0.456 13 L N 5.698 126.795 121.223 -0.211 0.000 2.462 13 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 13 L C 1.031 177.718 176.870 -0.306 0.000 1.166 13 L CA 0.442 55.011 54.840 -0.452 0.000 0.880 13 L CB 0.401 41.837 42.059 -1.038 0.000 1.142 13 L HN 0.792 nan 8.230 nan 0.000 0.473 14 E N 1.092 121.194 120.200 -0.163 0.000 2.332 14 E HA 0.087 4.436 4.350 -0.000 0.000 0.202 14 E C 0.034 176.767 176.600 0.221 0.000 0.877 14 E CA 0.306 56.739 56.400 0.054 0.000 0.979 14 E CB 1.042 30.749 29.700 0.011 0.000 0.969 14 E HN 0.718 nan 8.360 nan 0.000 0.495 15 S N -0.268 115.546 115.700 0.190 0.000 2.570 15 S HA 0.566 5.036 4.470 -0.000 0.000 0.270 15 S C -1.162 173.608 174.600 0.283 0.000 1.149 15 S CA -0.857 57.518 58.200 0.292 0.000 0.837 15 S CB 2.524 65.810 63.200 0.144 0.000 1.124 15 S HN -0.030 nan 8.310 nan 0.000 0.465 16 V N 0.762 120.793 119.914 0.195 0.000 2.808 16 V HA 0.741 4.861 4.120 -0.000 0.000 0.308 16 V C -1.436 174.558 176.094 -0.167 0.000 1.099 16 V CA -0.339 61.898 62.300 -0.106 0.000 0.920 16 V CB 1.681 33.382 31.823 -0.204 0.000 1.014 16 V HN 1.130 nan 8.190 nan 0.000 0.425 17 E N 5.352 125.422 120.200 -0.216 0.000 2.199 17 E HA 0.674 5.024 4.350 -0.000 0.000 0.265 17 E C -2.004 174.465 176.600 -0.218 0.000 0.882 17 E CA -0.685 55.587 56.400 -0.214 0.000 0.759 17 E CB 1.855 31.509 29.700 -0.077 0.000 1.148 17 E HN 0.664 nan 8.360 nan 0.000 0.412 18 L N 2.930 123.987 121.223 -0.277 0.000 2.362 18 L HA 0.558 4.898 4.340 -0.000 0.000 0.271 18 L C -0.185 176.709 176.870 0.039 0.000 1.002 18 L CA -0.526 54.224 54.840 -0.149 0.000 0.818 18 L CB 2.217 44.111 42.059 -0.275 0.000 1.298 18 L HN 0.647 nan 8.230 nan 0.000 0.420 19 T N -2.070 112.612 114.554 0.213 0.000 2.906 19 T HA 0.702 5.052 4.350 -0.000 0.000 0.295 19 T C 0.555 175.441 174.700 0.310 0.000 1.061 19 T CA -0.118 62.167 62.100 0.307 0.000 1.000 19 T CB 1.901 70.912 68.868 0.238 0.000 1.103 19 T HN 1.047 nan 8.240 nan 0.000 0.486 20 G N 1.572 110.471 108.800 0.165 0.000 2.217 20 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.246 20 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.246 20 G C 0.809 175.818 174.900 0.183 0.000 0.990 20 G CA 0.586 45.794 45.100 0.181 0.000 0.627 20 G HN 1.283 nan 8.290 nan 0.000 0.522 21 H N 0.094 119.233 119.070 0.116 0.000 2.555 21 H HA 0.518 5.074 4.556 0.000 0.000 0.269 21 H C 2.302 177.621 175.328 -0.015 0.000 0.988 21 H CA 1.137 57.187 56.048 0.002 0.000 1.178 21 H CB -0.632 29.121 29.762 -0.015 0.000 1.373 21 H HN 0.697 nan 8.280 nan 0.000 0.588 22 A N 1.165 123.778 122.820 -0.345 0.000 2.216 22 A HA 0.320 4.640 4.320 -0.000 0.000 0.214 22 A C 1.448 179.010 177.584 -0.036 0.000 1.160 22 A CA 0.834 52.768 52.037 -0.173 0.000 0.725 22 A CB -0.784 18.108 19.000 -0.179 0.000 0.784 22 A HN 0.874 nan 8.150 nan 0.000 0.472 23 G N -2.056 106.775 108.800 0.051 0.000 2.662 23 G HA2 0.123 4.083 3.960 -0.000 0.000 0.686 23 G HA3 0.123 4.083 3.960 -0.000 0.000 0.686 23 G C 0.314 175.389 174.900 0.291 0.000 1.271 23 G CA 0.249 45.446 45.100 0.161 0.000 0.816 23 G HN 1.459 nan 8.290 nan 0.000 0.608 24 S N -1.482 114.421 115.700 0.338 0.000 2.679 24 S HA 0.520 4.990 4.470 -0.000 0.000 0.258 24 S C 1.911 176.562 174.600 0.086 0.000 1.068 24 S CA 1.255 59.535 58.200 0.134 0.000 1.115 24 S CB 1.033 64.186 63.200 -0.078 0.000 1.078 24 S HN 2.954 nan 8.310 nan 0.000 0.603 25 G N 0.853 109.721 108.800 0.113 0.000 2.144 25 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 25 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 25 G C -0.456 174.497 174.900 0.087 0.000 0.988 25 G CA -0.092 45.053 45.100 0.076 0.000 0.659 25 G HN 0.571 nan 8.290 nan 0.000 0.522 26 E N -0.689 119.579 120.200 0.115 0.000 2.151 26 E HA 0.538 4.888 4.350 -0.000 0.000 0.275 26 E C 0.700 177.367 176.600 0.112 0.000 0.936 26 E CA -1.126 55.348 56.400 0.124 0.000 0.777 26 E CB 1.214 30.985 29.700 0.118 0.000 1.108 26 E HN 0.238 nan 8.360 nan 0.000 0.401 27 Y N 3.728 124.045 120.300 0.027 0.000 2.014 27 Y HA -0.296 4.253 4.550 -0.000 0.000 0.272 27 Y C 2.101 177.968 175.900 -0.055 0.000 1.164 27 Y CA 2.582 60.680 58.100 -0.003 0.000 1.114 27 Y CB -0.540 37.927 38.460 0.012 0.000 0.961 27 Y HN 0.722 nan 8.280 nan 0.000 0.489 28 G N -0.729 108.075 108.800 0.007 0.000 2.469 28 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.219 28 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.219 28 G C 1.647 176.146 174.900 -0.668 0.000 1.150 28 G CA 1.077 46.078 45.100 -0.165 0.000 0.763 28 G HN 0.553 nan 8.290 nan 0.000 0.561 29 F N 1.800 121.177 119.950 -0.956 0.000 2.206 29 F HA 0.044 4.571 4.527 0.000 0.000 0.298 29 F C 2.026 177.500 175.800 -0.543 0.000 1.090 29 F CA 1.524 58.859 58.000 -1.108 0.000 1.323 29 F CB 0.017 38.630 39.000 -0.645 0.000 1.028 29 F HN 0.073 nan 8.300 nan 0.000 0.492 30 D N 0.447 120.606 120.400 -0.403 0.000 2.224 30 D HA -0.121 4.519 4.640 -0.000 0.000 0.205 30 D C 2.449 178.489 176.300 -0.433 0.000 0.965 30 D CA 0.818 54.582 54.000 -0.393 0.000 0.852 30 D CB -0.131 40.553 40.800 -0.193 0.000 0.947 30 D HN 0.246 nan 8.370 nan 0.000 0.494 31 I N 0.604 120.873 120.570 -0.502 0.000 2.252 31 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 31 I C 2.430 178.350 176.117 -0.329 0.000 1.102 31 I CA 0.641 61.696 61.300 -0.409 0.000 1.385 31 I CB -0.957 36.778 38.000 -0.442 0.000 1.064 31 I HN -0.077 nan 8.210 nan 0.000 0.414 32 V N 0.369 120.038 119.914 -0.408 0.000 2.343 32 V HA -0.303 3.816 4.120 -0.000 0.000 0.247 32 V C 2.772 178.655 176.094 -0.351 0.000 1.051 32 V CA 1.568 63.672 62.300 -0.326 0.000 1.036 32 V CB -0.707 30.932 31.823 -0.306 0.000 0.654 32 V HN 0.462 nan 8.190 nan 0.000 0.451 33 C N 0.182 119.153 119.300 -0.548 0.000 2.429 33 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 33 C C 3.101 177.963 174.990 -0.214 0.000 1.262 33 C CA 0.821 59.583 59.018 -0.427 0.000 1.733 33 C CB -1.339 26.091 27.740 -0.517 0.000 2.010 33 C HN 0.640 nan 8.230 nan 0.000 0.483 34 A N 0.579 123.272 122.820 -0.212 0.000 1.877 34 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 34 A C 2.383 179.914 177.584 -0.088 0.000 1.186 34 A CA 2.228 54.188 52.037 -0.129 0.000 0.620 34 A CB -1.001 17.918 19.000 -0.136 0.000 0.822 34 A HN 0.585 nan 8.150 nan 0.000 0.443 35 A N -0.518 122.243 122.820 -0.099 0.000 1.883 35 A HA -0.069 4.250 4.320 -0.000 0.000 0.217 35 A C 2.260 179.834 177.584 -0.017 0.000 1.186 35 A CA 2.053 54.058 52.037 -0.053 0.000 0.624 35 A CB -1.102 17.863 19.000 -0.058 0.000 0.822 35 A HN 0.451 nan 8.150 nan 0.000 0.444 36 V N -0.084 119.812 119.914 -0.031 0.000 2.295 36 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 36 V C 2.794 178.919 176.094 0.052 0.000 1.049 36 V CA 2.390 64.704 62.300 0.024 0.000 1.024 36 V CB -0.929 30.898 31.823 0.005 0.000 0.648 36 V HN 0.569 nan 8.190 nan 0.000 0.447 37 S N -0.260 115.447 115.700 0.011 0.000 2.382 37 S HA -0.203 4.267 4.470 -0.000 0.000 0.228 37 S C 2.073 176.674 174.600 0.001 0.000 1.027 37 S CA 1.892 60.096 58.200 0.007 0.000 0.991 37 S CB -0.470 62.738 63.200 0.012 0.000 0.823 37 S HN 0.699 nan 8.310 nan 0.000 0.469 38 T N 2.999 117.555 114.554 0.004 0.000 2.684 38 T HA -0.020 4.330 4.350 -0.000 0.000 0.267 38 T C 1.759 176.478 174.700 0.031 0.000 1.036 38 T CA 1.098 63.201 62.100 0.005 0.000 1.148 38 T CB -0.473 68.395 68.868 0.001 0.000 0.863 38 T HN 0.250 nan 8.240 nan 0.000 0.436 39 L N 0.539 121.820 121.223 0.097 0.000 2.056 39 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 39 L C 1.876 178.835 176.870 0.149 0.000 1.078 39 L CA 0.418 55.387 54.840 0.214 0.000 0.749 39 L CB -0.568 41.702 42.059 0.352 0.000 0.901 39 L HN 0.147 nan 8.230 nan 0.000 0.433 43 L N 2.859 123.955 121.223 -0.212 0.000 1.989 43 L HA -0.007 4.332 4.340 -0.000 0.000 0.211 43 L C 2.120 178.818 176.870 -0.287 0.000 1.071 43 L CA 1.884 56.541 54.840 -0.305 0.000 0.749 43 L CB -0.722 40.960 42.059 -0.629 0.000 0.890 43 L HN 0.092 nan 8.230 nan 0.000 0.431 44 V N 0.499 120.234 119.914 -0.298 0.000 2.287 44 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 44 V C 2.435 178.438 176.094 -0.151 0.000 1.053 44 V CA 2.127 64.291 62.300 -0.228 0.000 1.027 44 V CB -0.993 30.708 31.823 -0.204 0.000 0.646 44 V HN 0.540 nan 8.190 nan 0.000 0.447 45 N N 0.423 119.049 118.700 -0.124 0.000 2.142 45 N HA -0.074 4.666 4.740 -0.000 0.000 0.186 45 N C 1.892 177.359 175.510 -0.072 0.000 1.023 45 N CA 1.661 54.660 53.050 -0.084 0.000 0.852 45 N CB -0.609 37.837 38.487 -0.068 0.000 0.998 45 N HN 0.480 nan 8.380 nan 0.000 0.424 46 A N 1.419 124.194 122.820 -0.076 0.000 1.902 46 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 46 A C 2.403 179.952 177.584 -0.058 0.000 1.181 46 A CA 0.892 52.895 52.037 -0.056 0.000 0.623 46 A CB -0.816 18.157 19.000 -0.045 0.000 0.818 46 A HN 0.200 nan 8.150 nan 0.000 0.443 47 L N -0.735 120.436 121.223 -0.087 0.000 1.990 47 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 47 L C 3.233 180.069 176.870 -0.056 0.000 1.072 47 L CA 2.130 56.923 54.840 -0.078 0.000 0.755 47 L CB -0.908 41.078 42.059 -0.122 0.000 0.889 47 L HN 0.636 nan 8.230 nan 0.000 0.432 48 E N -0.330 119.833 120.200 -0.062 0.000 2.017 48 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 48 E C 2.129 178.709 176.600 -0.033 0.000 0.997 48 E CA 1.988 58.361 56.400 -0.045 0.000 0.804 48 E CB -1.126 28.544 29.700 -0.050 0.000 0.757 48 E HN 0.284 nan 8.360 nan 0.000 0.448 49 V N 0.052 119.946 119.914 -0.034 0.000 2.379 49 V HA -0.078 4.042 4.120 -0.000 0.000 0.245 49 V C 2.520 178.603 176.094 -0.018 0.000 1.044 49 V CA 1.776 64.061 62.300 -0.024 0.000 1.036 49 V CB -0.171 31.638 31.823 -0.025 0.000 0.664 49 V HN 0.512 nan 8.190 nan 0.000 0.453 50 L N -1.014 120.197 121.223 -0.019 0.000 2.575 50 L HA 0.376 4.716 4.340 -0.000 0.000 0.228 50 L C 1.906 178.771 176.870 -0.008 0.000 1.075 50 L CA 0.811 55.644 54.840 -0.012 0.000 0.867 50 L CB -0.062 41.991 42.059 -0.010 0.000 1.097 50 L HN 0.238 nan 8.230 nan 0.000 0.485 51 A N -1.384 121.429 122.820 -0.011 0.000 2.469 51 A HA 0.141 4.461 4.320 -0.000 0.000 0.245 51 A C 0.483 178.065 177.584 -0.003 0.000 1.221 51 A CA 0.141 52.176 52.037 -0.004 0.000 0.946 51 A CB 0.136 19.135 19.000 -0.002 0.000 1.049 51 A HN 0.319 nan 8.150 nan 0.000 0.529 52 D N -1.497 118.898 120.400 -0.008 0.000 2.699 52 D HA -0.188 4.452 4.640 -0.000 0.000 0.239 52 D C -0.543 175.754 176.300 -0.005 0.000 1.136 52 D CA 1.014 55.010 54.000 -0.006 0.000 0.668 52 D CB -1.848 38.951 40.800 -0.001 0.000 1.060 52 D HN 0.476 nan 8.370 nan 0.000 0.429 53 C N 1.790 121.083 119.300 -0.012 0.000 2.478 53 C HA 0.611 5.071 4.460 -0.000 0.000 0.334 53 C C 0.017 174.991 174.990 -0.026 0.000 1.106 53 C CA -0.299 58.712 59.018 -0.012 0.000 1.363 53 C CB 0.513 28.247 27.740 -0.010 0.000 1.941 53 C HN 0.398 nan 8.230 nan 0.000 0.436 54 T N 5.761 120.304 114.554 -0.018 0.000 2.743 54 T HA 0.438 4.788 4.350 -0.000 0.000 0.293 54 T C 0.398 175.084 174.700 -0.023 0.000 0.945 54 T CA -0.166 61.918 62.100 -0.026 0.000 1.030 54 T CB 0.820 69.677 68.868 -0.020 0.000 0.912 54 T HN 0.978 nan 8.240 nan 0.000 0.483 55 V N 1.871 121.758 119.914 -0.045 0.000 3.036 55 V HA 0.710 4.829 4.120 -0.000 0.000 0.308 55 V C 0.501 176.578 176.094 -0.028 0.000 1.070 55 V CA -0.902 61.371 62.300 -0.043 0.000 1.056 55 V CB 1.628 33.390 31.823 -0.101 0.000 1.084 55 V HN 0.758 nan 8.190 nan 0.000 0.471 56 S N 2.671 118.368 115.700 -0.005 0.000 2.513 56 S HA 0.655 5.125 4.470 -0.000 0.000 0.276 56 S C -0.798 173.789 174.600 -0.021 0.000 1.254 56 S CA -0.507 57.692 58.200 -0.000 0.000 1.053 56 S CB 0.445 63.665 63.200 0.033 0.000 0.958 56 S HN 1.214 nan 8.310 nan 0.000 0.491 57 L N 4.394 125.601 121.223 -0.026 0.000 2.476 57 L HA 0.646 4.986 4.340 -0.000 0.000 0.269 57 L C -0.761 176.103 176.870 -0.011 0.000 0.965 57 L CA -0.177 54.636 54.840 -0.046 0.000 0.845 57 L CB 1.995 44.010 42.059 -0.073 0.000 1.259 57 L HN 0.778 nan 8.230 nan 0.000 0.403 61 E N -0.585 119.641 120.200 0.045 0.000 2.498 61 E HA 0.215 4.565 4.350 -0.000 0.000 0.203 61 E C 0.407 177.008 176.600 0.001 0.000 1.013 61 E CA -0.069 56.335 56.400 0.007 0.000 0.927 61 E CB 0.230 29.932 29.700 0.003 0.000 1.012 61 E HN 0.488 nan 8.360 nan 0.000 0.482 62 F N 2.245 122.205 119.950 0.017 0.000 2.496 62 F HA 0.078 4.605 4.527 -0.000 0.000 0.344 62 F C 0.971 176.777 175.800 0.010 0.000 1.155 62 F CA -0.377 57.629 58.000 0.010 0.000 1.302 62 F CB -0.318 nan 39.000 nan 0.000 1.159 62 F HN 0.059 nan 8.300 nan 0.000 0.595 63 D N 0.970 121.373 120.400 0.004 0.000 2.813 63 D HA -0.080 4.560 4.640 -0.000 0.000 0.218 63 D C 1.241 177.548 176.300 0.011 0.000 1.240 63 D CA 1.549 55.553 54.000 0.006 0.000 0.644 63 D CB -1.509 39.294 40.800 0.006 0.000 0.966 63 D HN 2.212 nan 8.370 nan 0.000 0.398 64 G N -1.095 107.703 108.800 -0.002 0.000 2.234 64 G HA2 0.118 4.078 3.960 -0.000 0.000 0.235 64 G HA3 0.118 4.078 3.960 -0.000 0.000 0.235 64 G C 0.664 175.503 174.900 -0.103 0.000 0.997 64 G CA 0.559 45.654 45.100 -0.010 0.000 0.623 64 G HN 1.744 nan 8.290 nan 0.000 0.514 65 G N -1.377 107.370 108.800 -0.089 0.000 2.784 65 G HA2 0.404 4.363 3.960 -0.000 0.000 0.686 65 G HA3 0.404 4.363 3.960 -0.000 0.000 0.686 65 G C -0.752 174.175 174.900 0.044 0.000 1.156 65 G CA 0.155 45.136 45.100 -0.199 0.000 0.757 65 G HN 1.873 nan 8.290 nan 0.000 0.642 69 I N 3.043 123.519 120.570 -0.157 0.000 2.321 69 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 69 I C -0.622 175.480 176.117 -0.025 0.000 0.998 69 I CA -0.402 60.812 61.300 -0.144 0.000 1.227 69 I CB 1.428 39.251 38.000 -0.296 0.000 1.368 69 I HN 0.471 nan 8.210 nan 0.000 0.466 70 D N 6.757 127.167 120.400 0.016 0.000 2.620 70 D HA 0.349 4.989 4.640 -0.000 0.000 0.252 70 D C -0.039 176.331 176.300 0.116 0.000 1.207 70 D CA -0.351 53.710 54.000 0.100 0.000 0.884 70 D CB 1.751 42.623 40.800 0.119 0.000 1.262 70 D HN 0.405 nan 8.370 nan 0.000 0.552 71 L N 2.238 123.553 121.223 0.152 0.000 2.640 71 L HA 0.102 4.442 4.340 -0.000 0.000 0.230 71 L C 1.969 178.899 176.870 0.100 0.000 1.123 71 L CA -0.083 54.837 54.840 0.134 0.000 0.900 71 L CB 0.144 42.310 42.059 0.180 0.000 1.146 71 L HN 0.246 nan 8.230 nan 0.000 0.484 72 S N 0.013 115.758 115.700 0.076 0.000 2.392 72 S HA -0.223 4.247 4.470 -0.000 0.000 0.232 72 S C 1.441 175.889 174.600 -0.252 0.000 1.041 72 S CA 1.812 59.947 58.200 -0.108 0.000 1.026 72 S CB -0.303 62.788 63.200 -0.181 0.000 0.845 72 S HN 0.479 nan 8.310 nan 0.000 0.465 73 Y N 0.252 120.572 120.300 0.034 0.000 2.457 73 Y HA 0.322 4.872 4.550 -0.000 0.000 0.263 73 Y C 0.267 176.180 175.900 0.022 0.000 1.164 73 Y CA -0.515 57.600 58.100 0.025 0.000 1.274 73 Y CB 0.267 38.739 38.460 0.021 0.000 1.097 73 Y HN 0.125 nan 8.280 nan 0.000 0.523 74 I N 1.147 121.791 120.570 0.124 0.000 2.371 74 I HA 0.038 4.208 4.170 -0.000 0.000 0.290 74 I C 1.454 177.605 176.117 0.057 0.000 1.028 74 I CA -0.044 61.308 61.300 0.086 0.000 1.345 74 I CB 0.981 39.022 38.000 0.069 0.000 1.407 74 I HN 0.202 nan 8.210 nan 0.000 0.501 75 T N 1.940 116.523 114.554 0.048 0.000 2.915 75 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 75 T C 1.058 175.775 174.700 0.028 0.000 1.071 75 T CA 0.830 62.950 62.100 0.034 0.000 1.132 75 T CB -0.331 68.556 68.868 0.032 0.000 0.878 75 T HN 0.651 nan 8.240 nan 0.000 0.479 76 N N 2.161 120.879 118.700 0.030 0.000 2.327 76 N HA 0.035 4.774 4.740 -0.000 0.000 0.231 76 N C 1.187 176.720 175.510 0.038 0.000 1.130 76 N CA -0.264 52.803 53.050 0.029 0.000 0.845 76 N CB -0.086 38.415 38.487 0.023 0.000 1.073 76 N HN 0.627 nan 8.380 nan 0.000 0.496 77 K N 0.089 120.516 120.400 0.045 0.000 2.160 77 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 77 K C 1.271 177.909 176.600 0.064 0.000 1.047 77 K CA 1.821 58.147 56.287 0.066 0.000 0.930 77 K CB -0.384 32.154 32.500 0.064 0.000 0.720 77 K HN 0.244 nan 8.250 nan 0.000 0.450 78 S N 0.169 115.893 115.700 0.040 0.000 2.593 78 S HA 0.014 4.484 4.470 -0.000 0.000 0.217 78 S C -0.114 174.506 174.600 0.033 0.000 0.966 78 S CA -0.373 57.846 58.200 0.031 0.000 0.914 78 S CB -0.198 63.012 63.200 0.016 0.000 0.776 78 S HN 0.162 nan 8.310 nan 0.000 0.523 79 D N 2.565 122.987 120.400 0.038 0.000 2.449 79 D HA 0.095 4.735 4.640 -0.000 0.000 0.236 79 D C 1.094 177.416 176.300 0.037 0.000 1.149 79 D CA 0.128 54.148 54.000 0.032 0.000 0.878 79 D CB 0.488 41.306 40.800 0.031 0.000 1.198 79 D HN 0.364 nan 8.370 nan 0.000 0.446 80 E N 1.525 121.743 120.200 0.028 0.000 2.058 80 E HA -0.235 4.114 4.350 -0.000 0.000 0.194 80 E C 1.194 177.816 176.600 0.037 0.000 0.997 80 E CA 1.228 57.645 56.400 0.029 0.000 0.801 80 E CB 0.224 29.936 29.700 0.020 0.000 0.746 80 E HN 0.321 nan 8.360 nan 0.000 0.450 81 K N -0.103 120.316 120.400 0.032 0.000 2.097 81 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 81 K C 2.159 178.787 176.600 0.046 0.000 1.050 81 K CA 1.073 57.379 56.287 0.033 0.000 0.938 81 K CB 0.033 32.546 32.500 0.021 0.000 0.718 81 K HN 0.031 nan 8.250 nan 0.000 0.442 82 V N 1.721 121.667 119.914 0.053 0.000 2.261 82 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 82 V C 2.368 178.546 176.094 0.140 0.000 1.047 82 V CA 1.685 64.030 62.300 0.075 0.000 1.015 82 V CB -0.375 31.494 31.823 0.076 0.000 0.642 82 V HN 0.341 nan 8.190 nan 0.000 0.446 83 Q N -0.886 118.992 119.800 0.130 0.000 2.167 83 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 83 Q C 2.177 178.263 176.000 0.143 0.000 0.970 83 Q CA 1.223 57.117 55.803 0.152 0.000 0.855 83 Q CB -0.515 28.270 28.738 0.079 0.000 0.911 83 Q HN 0.556 nan 8.270 nan 0.000 0.438 84 L N 0.457 121.739 121.223 0.099 0.000 2.017 84 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 84 L C 2.095 179.033 176.870 0.113 0.000 1.073 84 L CA 1.477 56.367 54.840 0.083 0.000 0.745 84 L CB -0.673 41.418 42.059 0.054 0.000 0.894 84 L HN 0.127 nan 8.230 nan 0.000 0.432 85 L N -1.721 119.569 121.223 0.112 0.000 2.046 85 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 85 L C 2.505 179.501 176.870 0.210 0.000 1.077 85 L CA 1.739 56.645 54.840 0.110 0.000 0.747 85 L CB -0.643 41.439 42.059 0.039 0.000 0.896 85 L HN 0.273 nan 8.230 nan 0.000 0.432 86 F N 0.444 120.451 119.950 0.095 0.000 2.186 86 F HA -0.202 4.324 4.527 -0.001 0.000 0.299 86 F C 2.674 178.584 175.800 0.184 0.000 1.090 86 F CA 0.819 58.918 58.000 0.165 0.000 1.307 86 F CB 0.212 39.287 39.000 0.126 0.000 1.019 86 F HN 0.093 nan 8.300 nan 0.000 0.489 87 E N 0.374 120.762 120.200 0.313 0.000 2.106 87 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 87 E C 2.305 178.973 176.600 0.112 0.000 0.984 87 E CA 0.969 57.444 56.400 0.125 0.000 0.806 87 E CB -0.438 29.290 29.700 0.046 0.000 0.750 87 E HN 0.461 nan 8.360 nan 0.000 0.458 88 A N 1.136 124.046 122.820 0.150 0.000 1.902 88 A HA -0.189 4.130 4.320 -0.000 0.000 0.217 88 A C 2.027 179.711 177.584 0.167 0.000 1.181 88 A CA 1.212 53.322 52.037 0.120 0.000 0.623 88 A CB -0.760 18.309 19.000 0.115 0.000 0.818 88 A HN 0.274 nan 8.150 nan 0.000 0.443 89 F N 0.354 120.375 119.950 0.119 0.000 2.102 89 F HA -0.139 4.388 4.527 -0.001 0.000 0.298 89 F C 1.848 177.757 175.800 0.182 0.000 1.105 89 F CA 1.693 59.787 58.000 0.157 0.000 1.239 89 F CB -0.476 38.644 39.000 0.199 0.000 0.991 89 F HN 0.207 nan 8.300 nan 0.000 0.474 90 L N 0.174 121.427 121.223 0.049 0.000 2.042 90 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 90 L C 2.193 178.859 176.870 -0.341 0.000 1.076 90 L CA 1.741 56.323 54.840 -0.430 0.000 0.749 90 L CB -1.242 40.470 42.059 -0.579 0.000 0.893 90 L HN 0.328 nan 8.230 nan 0.000 0.432 91 L N -0.115 121.006 121.223 -0.171 0.000 2.017 91 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 91 L C 2.339 179.137 176.870 -0.120 0.000 1.073 91 L CA 2.154 56.919 54.840 -0.126 0.000 0.745 91 L CB -1.429 40.594 42.059 -0.059 0.000 0.894 91 L HN 0.324 nan 8.230 nan 0.000 0.432 92 G N -0.206 108.526 108.800 -0.113 0.000 2.421 92 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 92 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 92 G C 1.525 176.339 174.900 -0.143 0.000 1.171 92 G CA 0.901 45.942 45.100 -0.098 0.000 0.775 92 G HN 0.354 nan 8.290 nan 0.000 0.543 93 I N 1.523 121.933 120.570 -0.266 0.000 2.179 93 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 93 I C 2.931 178.986 176.117 -0.103 0.000 1.088 93 I CA 1.595 62.777 61.300 -0.197 0.000 1.357 93 I CB -1.615 36.258 38.000 -0.211 0.000 1.051 93 I HN 0.114 nan 8.210 nan 0.000 0.409 94 T N 1.576 116.043 114.554 -0.145 0.000 2.720 94 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 94 T C 1.716 176.377 174.700 -0.065 0.000 1.037 94 T CA 1.473 63.508 62.100 -0.108 0.000 1.144 94 T CB -0.287 68.487 68.868 -0.157 0.000 0.864 94 T HN 0.276 nan 8.240 nan 0.000 0.444 95 N N 1.122 119.782 118.700 -0.066 0.000 2.166 95 N HA 0.037 4.777 4.740 -0.000 0.000 0.186 95 N C 1.823 177.324 175.510 -0.015 0.000 1.019 95 N CA 0.748 53.776 53.050 -0.037 0.000 0.856 95 N CB -0.473 37.994 38.487 -0.034 0.000 0.993 95 N HN 0.365 nan 8.380 nan 0.000 0.426 96 L N 0.442 121.655 121.223 -0.016 0.000 2.093 96 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 96 L C 2.349 179.240 176.870 0.035 0.000 1.085 96 L CA 0.978 55.826 54.840 0.013 0.000 0.755 96 L CB -0.441 41.622 42.059 0.007 0.000 0.904 96 L HN 0.090 nan 8.230 nan 0.000 0.435 97 A N -0.522 122.312 122.820 0.023 0.000 1.972 97 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 97 A C 2.221 179.817 177.584 0.020 0.000 1.169 97 A CA 1.375 53.432 52.037 0.033 0.000 0.635 97 A CB -0.254 18.762 19.000 0.027 0.000 0.810 97 A HN 0.313 nan 8.150 nan 0.000 0.446 98 E N 0.200 120.404 120.200 0.006 0.000 2.072 98 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 98 E C 1.665 178.270 176.600 0.008 0.000 0.982 98 E CA 1.245 57.645 56.400 0.001 0.000 0.803 98 E CB -0.477 29.218 29.700 -0.009 0.000 0.755 98 E HN 0.802 nan 8.360 nan 0.000 0.453 99 N N -0.218 118.493 118.700 0.018 0.000 2.333 99 N HA 0.003 4.743 4.740 -0.000 0.000 0.178 99 N C 0.104 175.641 175.510 0.046 0.000 1.018 99 N CA 0.352 53.419 53.050 0.028 0.000 0.882 99 N CB 0.340 38.846 38.487 0.032 0.000 0.984 99 N HN -0.152 nan 8.380 nan 0.000 0.434 100 S N 1.065 116.804 115.700 0.066 0.000 2.139 100 S HA 0.217 4.686 4.470 -0.000 0.000 0.183 100 S C -2.064 172.564 174.600 0.048 0.000 1.473 100 S CA -0.969 57.289 58.200 0.096 0.000 1.263 100 S CB 1.197 64.555 63.200 0.263 0.000 1.170 100 S HN 0.176 nan 8.310 nan 0.000 0.430 101 P HA -0.174 nan 4.420 nan 0.000 0.221 101 P C 1.468 178.729 177.300 -0.064 0.000 1.145 101 P CA 1.085 64.175 63.100 -0.017 0.000 0.795 101 P CB 0.159 31.843 31.700 -0.027 0.000 0.775 102 E N -0.561 119.519 120.200 -0.199 0.000 2.358 102 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 102 E C 0.921 177.293 176.600 -0.381 0.000 1.010 102 E CA 0.970 57.155 56.400 -0.358 0.000 0.856 102 E CB -0.701 28.666 29.700 -0.554 0.000 0.795 102 E HN 0.250 nan 8.360 nan 0.000 0.504 103 F N 0.383 120.409 119.950 0.126 0.000 2.727 103 F HA 0.266 4.792 4.527 -0.001 0.000 0.302 103 F C 0.532 176.460 175.800 0.213 0.000 1.107 103 F CA -0.313 57.826 58.000 0.231 0.000 1.277 103 F CB 0.988 40.167 39.000 0.298 0.000 1.079 103 F HN -0.254 nan 8.300 nan 0.000 0.594 104 V N -0.036 120.038 119.914 0.267 0.000 2.686 104 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 104 V C -0.459 175.708 176.094 0.122 0.000 1.065 104 V CA -0.683 61.732 62.300 0.192 0.000 0.894 104 V CB 1.851 33.762 31.823 0.148 0.000 1.004 104 V HN -0.026 nan 8.190 nan 0.000 0.424 105 T N 3.504 118.128 114.554 0.115 0.000 2.848 105 T HA 0.802 5.152 4.350 -0.000 0.000 0.285 105 T C -0.244 174.516 174.700 0.099 0.000 0.995 105 T CA -0.347 61.806 62.100 0.088 0.000 0.970 105 T CB 1.824 70.739 68.868 0.078 0.000 0.976 105 T HN 1.020 nan 8.240 nan 0.000 0.441 106 A N 3.202 126.078 122.820 0.094 0.000 2.350 106 A HA 0.790 5.110 4.320 -0.000 0.000 0.324 106 A C -0.582 177.074 177.584 0.120 0.000 1.118 106 A CA -0.880 51.240 52.037 0.138 0.000 0.783 106 A CB 1.034 20.118 19.000 0.139 0.000 1.236 106 A HN 0.727 nan 8.150 nan 0.000 0.457 107 K N 2.383 122.879 120.400 0.160 0.000 2.323 107 K HA 0.568 4.888 4.320 -0.000 0.000 0.259 107 K C -0.957 175.757 176.600 0.190 0.000 0.947 107 K CA -0.628 55.736 56.287 0.128 0.000 0.819 107 K CB 1.602 34.161 32.500 0.099 0.000 1.109 107 K HN 0.536 nan 8.250 nan 0.000 0.429 111 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 111 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 111 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 111 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 111 Q HN 0.000 nan 8.270 nan 0.000 0.481