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 1ocr_1_S DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N -2.037 113.663 115.700 -0.000 0.000 2.921 2 S HA 0.908 5.378 4.470 -0.000 0.000 0.315 2 S C 0.730 175.330 174.600 -0.000 0.000 1.087 2 S CA 0.671 58.871 58.200 -0.000 0.000 0.877 2 S CB 1.449 64.649 63.200 -0.000 0.000 1.340 2 S HN 2.515 nan 8.310 nan 0.000 0.622 3 G N -0.966 107.834 108.800 -0.000 0.000 4.081 3 G HA2 0.425 4.385 3.960 -0.000 0.000 0.192 3 G HA3 0.425 4.385 3.960 -0.000 0.000 0.192 3 G C 0.945 175.844 174.900 -0.000 0.000 0.917 3 G CA 0.658 45.758 45.100 -0.000 0.000 0.915 3 G HN 1.975 nan 8.290 nan 0.000 0.330 4 G N -0.746 108.053 108.800 -0.000 0.000 2.681 4 G HA2 0.415 4.375 3.960 -0.000 0.000 0.220 4 G HA3 0.415 4.375 3.960 -0.000 0.000 0.220 4 G C 1.337 176.237 174.900 -0.001 0.000 1.353 4 G CA 1.370 46.470 45.100 -0.000 0.000 0.872 4 G HN 2.332 nan 8.290 nan 0.000 0.557 5 G N -3.133 105.666 108.800 -0.001 0.000 2.284 5 G HA2 0.268 4.228 3.960 -0.000 0.000 0.201 5 G HA3 0.268 4.228 3.960 -0.000 0.000 0.201 5 G C 1.114 176.013 174.900 -0.001 0.000 0.998 5 G CA 1.338 46.438 45.100 -0.001 0.000 0.651 5 G HN 2.509 nan 8.290 nan 0.000 0.489 6 V N 1.248 121.161 119.914 -0.001 0.000 2.407 6 V HA 0.802 4.922 4.120 -0.000 0.000 0.278 6 V C -1.134 174.959 176.094 -0.002 0.000 1.037 6 V CA -1.627 60.672 62.300 -0.002 0.000 0.900 6 V CB 1.076 32.898 31.823 -0.002 0.000 0.983 6 V HN 0.273 nan 8.190 nan 0.000 0.459 7 P HA 0.273 nan 4.420 nan 0.000 0.270 7 P C -0.023 177.275 177.300 -0.002 0.000 1.223 7 P CA 0.141 63.240 63.100 -0.002 0.000 0.785 7 P CB 0.653 32.351 31.700 -0.003 0.000 0.923 8 T N -2.787 111.766 114.554 -0.002 0.000 2.948 8 T HA 0.246 4.596 4.350 -0.000 0.000 0.285 8 T C 0.813 175.511 174.700 -0.003 0.000 1.019 8 T CA -0.608 61.491 62.100 -0.002 0.000 1.013 8 T CB 1.087 69.954 68.868 -0.001 0.000 1.117 8 T HN 0.177 nan 8.240 nan 0.000 0.533 9 D N 0.049 120.447 120.400 -0.003 0.000 2.097 9 D HA -0.101 4.539 4.640 -0.000 0.000 0.195 9 D C 1.912 178.210 176.300 -0.003 0.000 0.989 9 D CA 0.890 54.887 54.000 -0.004 0.000 0.827 9 D CB -0.135 40.662 40.800 -0.004 0.000 0.966 9 D HN 0.647 nan 8.370 nan 0.000 0.456 10 E N 0.904 121.103 120.200 -0.002 0.000 2.187 10 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 10 E C 1.704 178.303 176.600 -0.001 0.000 1.004 10 E CA 1.110 57.510 56.400 -0.000 0.000 0.813 10 E CB 0.101 29.802 29.700 0.001 0.000 0.736 10 E HN 0.656 nan 8.360 nan 0.000 0.468 11 E N -1.248 118.951 120.200 -0.001 0.000 2.389 11 E HA 0.004 4.354 4.350 -0.000 0.000 0.199 11 E C 1.872 178.471 176.600 -0.003 0.000 0.978 11 E CA 0.097 56.496 56.400 -0.001 0.000 0.912 11 E CB 0.036 29.735 29.700 -0.001 0.000 0.907 11 E HN 0.061 nan 8.360 nan 0.000 0.494 12 Q N 0.642 120.439 119.800 -0.004 0.000 2.280 12 Q HA 0.309 4.649 4.340 -0.000 0.000 0.244 12 Q C 0.105 176.101 176.000 -0.007 0.000 0.847 12 Q CA 0.076 55.876 55.803 -0.005 0.000 0.945 12 Q CB 0.943 29.678 28.738 -0.005 0.000 1.115 12 Q HN 0.248 nan 8.270 nan 0.000 0.513 13 A N 0.655 123.470 122.820 -0.009 0.000 2.511 13 A HA 0.309 4.629 4.320 -0.000 0.000 0.242 13 A C 0.160 177.735 177.584 -0.014 0.000 1.069 13 A CA 0.599 52.628 52.037 -0.013 0.000 0.763 13 A CB 0.573 19.565 19.000 -0.013 0.000 1.001 13 A HN 0.237 nan 8.150 nan 0.000 0.498 14 T N 0.865 115.408 114.554 -0.018 0.000 2.724 14 T HA 0.675 5.025 4.350 -0.000 0.000 0.274 14 T C 0.965 175.647 174.700 -0.030 0.000 0.984 14 T CA 1.048 63.137 62.100 -0.019 0.000 1.024 14 T CB 0.555 69.414 68.868 -0.015 0.000 1.320 14 T HN 2.484 nan 8.240 nan 0.000 0.555 15 G N 0.949 109.732 108.800 -0.029 0.000 2.582 15 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.300 15 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.300 15 G C 0.865 175.721 174.900 -0.073 0.000 1.300 15 G CA 0.593 45.668 45.100 -0.043 0.000 0.959 15 G HN 0.989 nan 8.290 nan 0.000 0.548 16 L N 0.889 122.044 121.223 -0.113 0.000 2.127 16 L HA 0.032 4.372 4.340 -0.000 0.000 0.211 16 L C 2.658 179.417 176.870 -0.186 0.000 1.089 16 L CA 2.995 57.707 54.840 -0.214 0.000 0.757 16 L CB -0.741 41.158 42.059 -0.266 0.000 0.899 16 L HN 0.817 nan 8.230 nan 0.000 0.434 17 E N -0.447 119.685 120.200 -0.113 0.000 2.058 17 E HA -0.325 4.025 4.350 -0.000 0.000 0.194 17 E C 2.412 178.976 176.600 -0.061 0.000 0.997 17 E CA 1.502 57.854 56.400 -0.080 0.000 0.801 17 E CB -0.166 29.503 29.700 -0.052 0.000 0.746 17 E HN 0.523 nan 8.360 nan 0.000 0.450 18 R N 0.587 121.058 120.500 -0.049 0.000 2.081 18 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 18 R C 2.211 178.499 176.300 -0.021 0.000 1.131 18 R CA 1.745 57.829 56.100 -0.027 0.000 0.960 18 R CB -0.130 30.159 30.300 -0.019 0.000 0.856 18 R HN 0.202 nan 8.270 nan 0.000 0.436 19 E N 0.075 120.251 120.200 -0.041 0.000 2.058 19 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 19 E C 1.994 178.608 176.600 0.022 0.000 0.997 19 E CA 1.879 58.275 56.400 -0.006 0.000 0.801 19 E CB -0.048 29.632 29.700 -0.034 0.000 0.746 19 E HN 0.397 nan 8.360 nan 0.000 0.450 20 V N -0.567 119.321 119.914 -0.043 0.000 2.667 20 V HA -0.189 3.931 4.120 -0.000 0.000 0.252 20 V C 2.185 178.298 176.094 0.032 0.000 1.065 20 V CA 1.640 63.958 62.300 0.030 0.000 1.083 20 V CB -0.329 31.490 31.823 -0.006 0.000 0.692 20 V HN 0.234 nan 8.190 nan 0.000 0.468 21 M N -0.138 119.465 119.600 0.006 0.000 2.067 21 M HA -0.094 4.386 4.480 -0.000 0.000 0.260 21 M C 2.106 178.418 176.300 0.019 0.000 1.069 21 M CA 2.310 57.615 55.300 0.009 0.000 1.117 21 M CB -0.189 32.411 32.600 -0.001 0.000 1.334 21 M HN 0.415 nan 8.290 nan 0.000 0.407 22 L N 0.166 121.402 121.223 0.022 0.000 2.005 22 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 22 L C 2.826 179.716 176.870 0.034 0.000 1.072 22 L CA 1.232 56.087 54.840 0.025 0.000 0.744 22 L CB -1.089 40.985 42.059 0.025 0.000 0.895 22 L HN 0.421 nan 8.230 nan 0.000 0.433 23 A N 0.164 123.016 122.820 0.053 0.000 1.948 23 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 23 A C 2.497 180.108 177.584 0.045 0.000 1.177 23 A CA 1.944 54.016 52.037 0.059 0.000 0.636 23 A CB -0.776 18.287 19.000 0.106 0.000 0.815 23 A HN 0.445 nan 8.150 nan 0.000 0.449 24 A N -0.463 122.385 122.820 0.046 0.000 1.972 24 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 24 A C 2.225 179.823 177.584 0.024 0.000 1.169 24 A CA 1.472 53.530 52.037 0.035 0.000 0.635 24 A CB -0.433 18.587 19.000 0.033 0.000 0.810 24 A HN 0.584 nan 8.150 nan 0.000 0.446 25 R N -0.257 120.255 120.500 0.020 0.000 2.092 25 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 25 R C 1.501 177.808 176.300 0.012 0.000 1.119 25 R CA 1.519 57.627 56.100 0.014 0.000 0.970 25 R CB -0.225 30.082 30.300 0.013 0.000 0.864 25 R HN 0.455 nan 8.270 nan 0.000 0.440 26 K N -0.373 120.034 120.400 0.013 0.000 2.525 26 K HA 0.080 4.400 4.320 -0.000 0.000 0.192 26 K C 0.824 177.429 176.600 0.007 0.000 1.029 26 K CA 0.535 56.827 56.287 0.008 0.000 1.029 26 K CB 0.513 33.017 32.500 0.007 0.000 0.814 26 K HN 0.377 nan 8.250 nan 0.000 0.503 27 G N 1.406 110.212 108.800 0.010 0.000 2.148 27 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.254 27 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.254 27 G C -0.187 174.718 174.900 0.009 0.000 0.981 27 G CA 0.068 45.174 45.100 0.010 0.000 0.670 27 G HN 0.376 nan 8.290 nan 0.000 0.528 28 Q N -0.561 119.244 119.800 0.009 0.000 2.193 28 Q HA 0.588 4.928 4.340 -0.000 0.000 0.246 28 Q C -0.624 175.387 176.000 0.018 0.000 0.959 28 Q CA -0.442 55.361 55.803 0.000 0.000 0.904 28 Q CB 1.246 29.974 28.738 -0.017 0.000 1.238 28 Q HN 0.141 nan 8.270 nan 0.000 0.469 29 D N 0.254 120.659 120.400 0.009 0.000 2.849 29 D HA 0.181 4.821 4.640 -0.000 0.000 0.314 29 D C -1.932 174.385 176.300 0.028 0.000 1.210 29 D CA -1.514 52.511 54.000 0.043 0.000 0.756 29 D CB 0.734 41.561 40.800 0.045 0.000 1.222 29 D HN 0.239 nan 8.370 nan 0.000 0.521 30 P HA -0.118 nan 4.420 nan 0.000 0.225 30 P C 0.332 177.431 177.300 -0.335 0.000 1.148 30 P CA 0.696 63.680 63.100 -0.193 0.000 0.779 30 P CB 0.055 31.534 31.700 -0.369 0.000 0.780 31 Y N -0.036 120.336 120.300 0.120 0.000 2.708 31 Y HA 0.245 4.795 4.550 -0.000 0.000 0.287 31 Y C 0.731 176.657 175.900 0.044 0.000 1.145 31 Y CA -0.678 57.467 58.100 0.074 0.000 1.249 31 Y CB -0.895 37.594 38.460 0.047 0.000 1.152 31 Y HN -0.091 nan 8.280 nan 0.000 0.532 32 N N 1.049 119.808 118.700 0.099 0.000 2.707 32 N HA -0.260 4.480 4.740 -0.000 0.000 0.253 32 N C 0.745 176.296 175.510 0.068 0.000 0.998 32 N CA 0.889 53.977 53.050 0.063 0.000 0.751 32 N CB -0.970 37.528 38.487 0.020 0.000 0.920 32 N HN 0.537 nan 8.380 nan 0.000 0.539 33 I N -0.973 119.648 120.570 0.084 0.000 2.852 33 I HA -0.044 4.126 4.170 -0.000 0.000 0.264 33 I C 0.698 176.842 176.117 0.045 0.000 1.179 33 I CA 0.577 61.916 61.300 0.066 0.000 1.480 33 I CB 0.190 38.235 38.000 0.076 0.000 1.111 33 I HN 0.051 nan 8.210 nan 0.000 0.441 34 L N 0.436 121.685 121.223 0.044 0.000 2.334 34 L HA 0.523 4.863 4.340 -0.000 0.000 0.270 34 L C 0.287 177.174 176.870 0.028 0.000 1.018 34 L CA -0.718 54.142 54.840 0.033 0.000 0.811 34 L CB 1.159 43.237 42.059 0.032 0.000 1.271 34 L HN -0.089 nan 8.230 nan 0.000 0.443 35 A N 2.714 125.548 122.820 0.023 0.000 2.331 35 A HA 0.696 5.016 4.320 -0.000 0.000 0.283 35 A C -2.269 175.328 177.584 0.021 0.000 1.142 35 A CA -1.032 51.017 52.037 0.020 0.000 0.812 35 A CB -0.501 18.508 19.000 0.015 0.000 1.074 35 A HN 0.567 nan 8.150 nan 0.000 0.497 36 P HA 0.240 nan 4.420 nan 0.000 0.276 36 P C -0.657 176.660 177.300 0.028 0.000 1.230 36 P CA -0.250 62.867 63.100 0.030 0.000 0.776 36 P CB 0.586 32.309 31.700 0.039 0.000 0.888 37 K N 1.798 122.212 120.400 0.024 0.000 2.249 37 K HA 0.545 4.865 4.320 -0.000 0.000 0.280 37 K C 0.201 176.813 176.600 0.022 0.000 1.033 37 K CA -0.406 55.892 56.287 0.019 0.000 0.946 37 K CB 1.038 33.546 32.500 0.013 0.000 1.005 37 K HN 0.482 nan 8.250 nan 0.000 0.469 38 A N 2.163 124.993 122.820 0.018 0.000 2.322 38 A HA 0.417 4.737 4.320 -0.000 0.000 0.269 38 A C 0.767 178.347 177.584 -0.006 0.000 1.094 38 A CA -0.254 51.789 52.037 0.010 0.000 0.807 38 A CB 0.147 19.152 19.000 0.010 0.000 1.047 38 A HN 0.817 nan 8.150 nan 0.000 0.487 39 T N -1.578 112.962 114.554 -0.024 0.000 2.946 39 T HA 0.375 4.725 4.350 -0.000 0.000 0.295 39 T C 1.313 175.992 174.700 -0.036 0.000 1.143 39 T CA 0.378 62.461 62.100 -0.027 0.000 0.944 39 T CB -0.006 68.841 68.868 -0.034 0.000 1.800 39 T HN 1.009 nan 8.240 nan 0.000 0.590 40 S N -1.050 114.628 115.700 -0.036 0.000 2.496 40 S HA 0.318 4.788 4.470 -0.000 0.000 0.224 40 S C 1.945 176.523 174.600 -0.037 0.000 0.996 40 S CA 0.338 58.519 58.200 -0.031 0.000 0.927 40 S CB -0.942 62.242 63.200 -0.026 0.000 0.774 40 S HN 1.971 nan 8.310 nan 0.000 0.524 41 G N 2.021 110.783 108.800 -0.062 0.000 2.168 41 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.257 41 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.257 41 G C 0.282 175.228 174.900 0.077 0.000 0.997 41 G CA 0.642 45.702 45.100 -0.066 0.000 0.708 41 G HN 1.036 nan 8.290 nan 0.000 0.520 42 T N -2.957 111.591 114.554 -0.011 0.000 2.732 42 T HA 0.502 4.852 4.350 -0.000 0.000 0.287 42 T C 1.404 175.821 174.700 -0.473 0.000 0.993 42 T CA 0.489 62.529 62.100 -0.099 0.000 0.966 42 T CB 1.366 70.174 68.868 -0.101 0.000 1.047 42 T HN 0.192 nan 8.240 nan 0.000 0.527 43 K N 0.296 120.248 120.400 -0.747 0.000 2.211 43 K HA -0.093 4.227 4.320 -0.000 0.000 0.203 43 K C 2.029 178.440 176.600 -0.315 0.000 1.050 43 K CA 1.208 57.027 56.287 -0.781 0.000 0.945 43 K CB -0.000 32.208 32.500 -0.487 0.000 0.732 43 K HN 0.770 nan 8.250 nan 0.000 0.451 44 E N -0.427 119.647 120.200 -0.209 0.000 2.400 44 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 44 E C -0.087 176.463 176.600 -0.083 0.000 1.012 44 E CA 0.518 56.850 56.400 -0.113 0.000 0.875 44 E CB 0.229 29.880 29.700 -0.082 0.000 0.859 44 E HN 0.097 nan 8.360 nan 0.000 0.498 45 D N 1.865 122.208 120.400 -0.094 0.000 2.739 45 D HA 0.211 4.851 4.640 -0.000 0.000 0.335 45 D C -2.601 173.661 176.300 -0.063 0.000 1.216 45 D CA -2.334 51.630 54.000 -0.061 0.000 0.808 45 D CB 0.989 41.760 40.800 -0.048 0.000 1.121 45 D HN -0.073 nan 8.370 nan 0.000 0.499 46 P HA 0.149 nan 4.420 nan 0.000 0.276 46 P C -0.201 177.070 177.300 -0.048 0.000 1.252 46 P CA -0.518 62.559 63.100 -0.039 0.000 0.802 46 P CB 0.982 32.692 31.700 0.018 0.000 1.035 47 N N 1.383 120.011 118.700 -0.120 0.000 2.475 47 N HA 0.134 4.874 4.740 -0.000 0.000 0.267 47 N C -0.157 175.393 175.510 0.066 0.000 1.169 47 N CA -0.054 52.961 53.050 -0.058 0.000 0.947 47 N CB 0.333 38.728 38.487 -0.153 0.000 1.061 47 N HN 0.354 nan 8.380 nan 0.000 0.466 48 L N 2.748 124.014 121.223 0.071 0.000 2.268 48 L HA 0.265 4.605 4.340 -0.000 0.000 0.289 48 L C -0.085 176.848 176.870 0.105 0.000 1.064 48 L CA -0.680 54.212 54.840 0.087 0.000 0.824 48 L CB 0.844 42.937 42.059 0.056 0.000 1.202 48 L HN 0.099 nan 8.230 nan 0.000 0.433 49 V N 5.635 125.626 119.914 0.129 0.000 2.320 49 V HA 0.245 4.365 4.120 -0.000 0.000 0.265 49 V C -2.036 174.104 176.094 0.078 0.000 1.048 49 V CA -1.703 60.660 62.300 0.106 0.000 0.865 49 V CB 0.842 32.732 31.823 0.113 0.000 1.043 49 V HN 0.556 nan 8.190 nan 0.000 0.474 50 P HA 0.288 nan 4.420 nan 0.000 0.275 50 P C -0.428 176.904 177.300 0.053 0.000 1.227 50 P CA 0.180 63.335 63.100 0.091 0.000 0.781 50 P CB 0.983 32.772 31.700 0.148 0.000 0.906 51 S N 2.287 118.007 115.700 0.035 0.000 2.541 51 S HA 0.421 4.891 4.470 -0.000 0.000 0.271 51 S C 0.115 174.658 174.600 -0.096 0.000 1.133 51 S CA -0.676 57.489 58.200 -0.059 0.000 0.876 51 S CB 0.734 63.905 63.200 -0.049 0.000 1.105 51 S HN 0.399 nan 8.310 nan 0.000 0.470 52 I N 3.005 123.463 120.570 -0.186 0.000 3.812 52 I HA 0.199 4.369 4.170 -0.000 0.000 0.320 52 I C -0.005 175.898 176.117 -0.357 0.000 1.276 52 I CA 0.677 61.857 61.300 -0.199 0.000 1.164 52 I CB -0.204 37.688 38.000 -0.179 0.000 1.009 52 I HN 0.685 nan 8.210 nan 0.000 0.431 53 T N -0.539 113.805 114.554 -0.350 0.000 2.565 53 T HA 0.184 4.534 4.350 -0.000 0.000 0.266 53 T C 0.608 175.160 174.700 -0.246 0.000 0.905 53 T CA -0.572 61.333 62.100 -0.325 0.000 1.122 53 T CB 0.584 69.386 68.868 -0.111 0.000 1.437 53 T HN 0.145 nan 8.240 nan 0.000 0.506 54 N N 1.253 119.923 118.700 -0.050 0.000 2.238 54 N HA 0.118 4.858 4.740 -0.000 0.000 0.222 54 N C -0.482 175.063 175.510 0.058 0.000 1.133 54 N CA -0.379 52.703 53.050 0.052 0.000 0.854 54 N CB 0.265 38.827 38.487 0.125 0.000 1.041 54 N HN 0.751 nan 8.380 nan 0.000 0.510 55 K N -0.857 119.554 120.400 0.019 0.000 2.589 55 K HA 0.423 4.743 4.320 -0.000 0.000 0.265 55 K C -1.520 175.184 176.600 0.173 0.000 0.935 55 K CA -0.861 55.436 56.287 0.017 0.000 0.850 55 K CB 1.951 34.342 32.500 -0.182 0.000 1.372 55 K HN -0.154 nan 8.250 nan 0.000 0.420 56 R N 2.531 123.139 120.500 0.180 0.000 2.698 56 R HA 0.462 4.802 4.340 -0.000 0.000 0.275 56 R C -0.934 175.305 176.300 -0.103 0.000 1.001 56 R CA -0.836 55.308 56.100 0.073 0.000 0.896 56 R CB 1.713 31.992 30.300 -0.036 0.000 1.218 56 R HN 0.761 nan 8.270 nan 0.000 0.462 57 I N 3.008 123.301 120.570 -0.462 0.000 2.529 57 I HA 0.148 4.318 4.170 -0.000 0.000 0.284 57 I C 0.006 175.843 176.117 -0.465 0.000 1.082 57 I CA -0.314 60.570 61.300 -0.693 0.000 1.406 57 I CB 1.380 38.817 38.000 -0.939 0.000 1.405 57 I HN 0.128 nan 8.210 nan 0.000 0.548 58 V N 5.023 124.538 119.914 -0.665 0.000 2.628 58 V HA 0.640 4.760 4.120 -0.000 0.000 0.306 58 V C 0.367 175.999 176.094 -0.770 0.000 1.045 58 V CA -0.545 61.267 62.300 -0.814 0.000 0.905 58 V CB 1.791 32.806 31.823 -1.347 0.000 0.997 58 V HN 0.887 nan 8.190 nan 0.000 0.436 59 G N 1.796 110.223 108.800 -0.621 0.000 2.487 59 G HA2 0.485 4.445 3.960 -0.000 0.000 0.314 59 G HA3 0.485 4.445 3.960 -0.000 0.000 0.314 59 G C -0.931 173.553 174.900 -0.693 0.000 1.267 59 G CA -0.345 44.147 45.100 -1.014 0.000 0.937 59 G HN 0.811 nan 8.290 nan 0.000 0.481 60 C N 4.773 123.754 119.300 -0.531 0.000 2.264 60 C HA 0.561 5.021 4.460 -0.000 0.000 0.324 60 C C 0.472 175.333 174.990 -0.215 0.000 1.267 60 C CA -0.870 58.018 59.018 -0.216 0.000 1.618 60 C CB -1.087 26.685 27.740 0.053 0.000 2.278 60 C HN 0.602 nan 8.230 nan 0.000 0.499 61 I N 7.733 128.207 120.570 -0.160 0.000 2.243 61 I HA 0.114 4.284 4.170 -0.000 0.000 0.297 61 I C 1.477 177.561 176.117 -0.054 0.000 1.161 61 I CA -0.236 60.987 61.300 -0.127 0.000 1.298 61 I CB 0.226 38.165 38.000 -0.102 0.000 1.475 61 I HN 0.807 nan 8.210 nan 0.000 0.561 62 C N 3.424 122.698 119.300 -0.044 0.000 2.385 62 C HA -0.174 4.286 4.460 -0.000 0.000 0.275 62 C C 1.148 176.132 174.990 -0.010 0.000 1.199 62 C CA 0.992 60.004 59.018 -0.010 0.000 1.782 62 C CB -1.228 26.505 27.740 -0.012 0.000 2.068 62 C HN 0.643 nan 8.230 nan 0.000 0.471 63 E N -1.443 118.746 120.200 -0.019 0.000 2.314 63 E HA 0.166 4.516 4.350 -0.000 0.000 0.272 63 E C 0.220 176.810 176.600 -0.017 0.000 0.884 63 E CA -0.437 55.955 56.400 -0.014 0.000 0.753 63 E CB 1.354 31.047 29.700 -0.011 0.000 1.213 63 E HN 0.191 nan 8.360 nan 0.000 0.432 64 E N 1.387 121.580 120.200 -0.012 0.000 2.246 64 E HA -0.301 4.049 4.350 -0.000 0.000 0.232 64 E C 0.076 176.669 176.600 -0.013 0.000 1.087 64 E CA 1.825 58.218 56.400 -0.011 0.000 0.964 64 E CB 0.099 29.795 29.700 -0.007 0.000 0.827 64 E HN 0.415 nan 8.360 nan 0.000 0.476 65 D N 0.518 120.911 120.400 -0.011 0.000 2.722 65 D HA 0.107 4.747 4.640 -0.000 0.000 0.239 65 D C -0.697 175.596 176.300 -0.012 0.000 1.249 65 D CA -0.085 53.909 54.000 -0.010 0.000 0.830 65 D CB -0.205 40.591 40.800 -0.006 0.000 1.025 65 D HN 0.045 nan 8.370 nan 0.000 0.486 66 N N -0.282 118.407 118.700 -0.019 0.000 2.529 66 N HA 0.113 4.853 4.740 -0.000 0.000 0.278 66 N C 1.066 176.563 175.510 -0.021 0.000 1.146 66 N CA -0.036 53.001 53.050 -0.022 0.000 0.980 66 N CB 1.345 39.812 38.487 -0.035 0.000 1.124 66 N HN -0.189 nan 8.380 nan 0.000 0.458 67 S N -0.692 115.000 115.700 -0.013 0.000 2.486 67 S HA 0.060 4.530 4.470 -0.000 0.000 0.220 67 S C 0.429 175.029 174.600 -0.000 0.000 1.011 67 S CA 0.320 58.519 58.200 -0.002 0.000 0.921 67 S CB 0.256 63.459 63.200 0.006 0.000 0.785 67 S HN 0.501 nan 8.310 nan 0.000 0.517 68 T N 2.912 117.457 114.554 -0.014 0.000 2.767 68 T HA 0.523 4.873 4.350 -0.000 0.000 0.284 68 T C -0.315 174.328 174.700 -0.095 0.000 0.973 68 T CA -0.356 61.734 62.100 -0.017 0.000 0.996 68 T CB 1.716 70.581 68.868 -0.004 0.000 0.927 68 T HN -0.091 nan 8.240 nan 0.000 0.456 69 V N 4.766 124.581 119.914 -0.164 0.000 2.481 69 V HA 0.364 4.484 4.120 -0.000 0.000 0.286 69 V C 0.164 175.893 176.094 -0.608 0.000 1.042 69 V CA -0.958 61.055 62.300 -0.477 0.000 0.928 69 V CB 1.289 32.651 31.823 -0.767 0.000 0.986 69 V HN 0.719 nan 8.190 nan 0.000 0.462 70 I N 3.763 124.022 120.570 -0.518 0.000 2.312 70 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 70 I C -0.427 175.469 176.117 -0.370 0.000 1.031 70 I CA -0.325 60.809 61.300 -0.276 0.000 1.293 70 I CB 0.706 38.673 38.000 -0.055 0.000 1.403 70 I HN 0.667 nan 8.210 nan 0.000 0.484 71 W N 8.440 129.753 121.300 0.021 0.000 2.469 71 W HA 0.600 5.260 4.660 -0.000 0.000 0.320 71 W C -0.265 176.274 176.519 0.033 0.000 1.086 71 W CA -0.586 56.695 57.345 -0.108 0.000 1.211 71 W CB 1.270 30.633 29.460 -0.161 0.000 1.298 71 W HN 0.364 nan 8.180 nan 0.000 0.525 72 F N -0.325 119.651 119.950 0.043 0.000 2.725 72 F HA 0.509 5.036 4.527 -0.000 0.000 0.309 72 F C -1.513 174.258 175.800 -0.048 0.000 1.132 72 F CA -2.504 55.504 58.000 0.012 0.000 0.957 72 F CB 0.574 39.595 39.000 0.036 0.000 1.286 72 F HN 0.272 nan 8.300 nan 0.000 0.440 73 W N 3.980 125.361 121.300 0.136 0.000 2.345 73 W HA 0.559 5.219 4.660 -0.000 0.000 0.308 73 W C -0.480 176.031 176.519 -0.014 0.000 1.273 73 W CA -0.549 56.756 57.345 -0.066 0.000 1.243 73 W CB 1.299 30.679 29.460 -0.134 0.000 1.260 73 W HN 0.502 nan 8.180 nan 0.000 0.509 74 L N 5.657 126.958 121.223 0.131 0.000 2.275 74 L HA 0.351 4.691 4.340 -0.000 0.000 0.288 74 L C 0.055 176.937 176.870 0.019 0.000 1.046 74 L CA -0.447 54.494 54.840 0.169 0.000 0.805 74 L CB 0.439 42.560 42.059 0.103 0.000 1.193 74 L HN 0.436 nan 8.230 nan 0.000 0.426 75 H N 3.593 122.786 119.070 0.204 0.000 2.567 75 H HA 0.208 4.764 4.556 -0.000 0.000 0.345 75 H C -0.692 174.707 175.328 0.119 0.000 1.169 75 H CA -0.843 55.289 56.048 0.139 0.000 1.227 75 H CB 1.980 31.803 29.762 0.102 0.000 1.607 75 H HN 0.452 nan 8.280 nan 0.000 0.534 76 K N 0.965 121.509 120.400 0.240 0.000 2.447 76 K HA 0.279 4.599 4.320 -0.000 0.000 0.281 76 K C 0.211 176.902 176.600 0.153 0.000 1.031 76 K CA 0.617 57.005 56.287 0.167 0.000 1.019 76 K CB 0.039 32.629 32.500 0.151 0.000 0.918 76 K HN 0.905 nan 8.250 nan 0.000 0.476 77 G N 2.955 111.832 108.800 0.128 0.000 2.366 77 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.190 77 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.190 77 G C -1.241 173.721 174.900 0.104 0.000 1.299 77 G CA -0.791 44.371 45.100 0.103 0.000 1.056 77 G HN 0.549 nan 8.290 nan 0.000 0.468 78 E N 0.306 120.565 120.200 0.097 0.000 2.342 78 E HA 0.529 4.879 4.350 -0.000 0.000 0.257 78 E C 0.694 177.374 176.600 0.133 0.000 1.150 78 E CA 0.085 56.544 56.400 0.098 0.000 0.926 78 E CB 1.461 31.207 29.700 0.078 0.000 1.074 78 E HN 0.872 nan 8.360 nan 0.000 0.449 79 A N 2.049 124.954 122.820 0.141 0.000 2.520 79 A HA 0.019 4.339 4.320 -0.000 0.000 0.245 79 A C 0.009 177.719 177.584 0.210 0.000 1.072 79 A CA 0.386 52.540 52.037 0.196 0.000 0.761 79 A CB 0.121 19.248 19.000 0.211 0.000 1.004 79 A HN 0.471 nan 8.150 nan 0.000 0.499 80 Q N 1.033 120.968 119.800 0.224 0.000 2.241 80 Q HA 0.564 4.904 4.340 -0.000 0.000 0.262 80 Q C -0.432 175.621 176.000 0.088 0.000 1.014 80 Q CA -0.813 55.082 55.803 0.153 0.000 0.885 80 Q CB 1.721 30.580 28.738 0.201 0.000 1.311 80 Q HN 0.765 nan 8.270 nan 0.000 0.461 81 R N 0.030 120.467 120.500 -0.105 0.000 2.778 81 R HA 0.400 4.740 4.340 -0.000 0.000 0.277 81 R C -0.628 175.478 176.300 -0.324 0.000 0.977 81 R CA -0.756 55.205 56.100 -0.232 0.000 0.950 81 R CB 1.556 31.648 30.300 -0.346 0.000 1.165 81 R HN 0.706 nan 8.270 nan 0.000 0.474 82 C N 3.326 122.524 119.300 -0.170 0.000 2.648 82 C HA 0.143 4.603 4.460 -0.000 0.000 0.419 82 C C -1.037 173.778 174.990 -0.292 0.000 1.352 82 C CA -1.359 57.492 59.018 -0.279 0.000 1.816 82 C CB -0.138 27.678 27.740 0.127 0.000 2.598 82 C HN 0.596 nan 8.230 nan 0.000 0.598 83 P HA -0.091 nan 4.420 nan 0.000 0.223 83 P C 1.467 178.703 177.300 -0.106 0.000 1.144 83 P CA 1.475 64.454 63.100 -0.201 0.000 0.783 83 P CB 0.171 31.774 31.700 -0.161 0.000 0.771 84 S N -1.496 114.157 115.700 -0.079 0.000 2.510 84 S HA -0.034 4.436 4.470 -0.000 0.000 0.230 84 S C 1.760 176.338 174.600 -0.036 0.000 1.066 84 S CA 0.882 59.056 58.200 -0.042 0.000 0.941 84 S CB -0.700 62.486 63.200 -0.023 0.000 0.829 84 S HN 0.330 nan 8.310 nan 0.000 0.530 85 C N -0.254 119.028 119.300 -0.030 0.000 3.228 85 C HA 0.740 5.200 4.460 -0.000 0.000 0.290 85 C C 1.907 176.870 174.990 -0.046 0.000 1.301 85 C CA 0.126 59.130 59.018 -0.023 0.000 1.703 85 C CB -0.435 27.306 27.740 0.001 0.000 2.141 85 C HN 0.823 nan 8.230 nan 0.000 0.656 86 G N 1.194 109.942 108.800 -0.087 0.000 2.184 86 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.264 86 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.264 86 G C 0.135 174.894 174.900 -0.236 0.000 0.975 86 G CA 0.653 45.654 45.100 -0.164 0.000 0.642 86 G HN 0.640 nan 8.290 nan 0.000 0.536 87 T N 1.181 115.673 114.554 -0.104 0.000 2.946 87 T HA 0.346 4.696 4.350 -0.000 0.000 0.311 87 T C 0.397 174.941 174.700 -0.259 0.000 1.063 87 T CA 0.483 62.508 62.100 -0.125 0.000 1.139 87 T CB 0.277 69.104 68.868 -0.069 0.000 0.994 87 T HN 0.415 nan 8.240 nan 0.000 0.547 88 H N 1.226 120.162 119.070 -0.224 0.000 2.502 88 H HA 0.483 5.039 4.556 -0.000 0.000 0.327 88 H C -0.891 174.208 175.328 -0.382 0.000 1.099 88 H CA -0.060 55.892 56.048 -0.161 0.000 1.323 88 H CB 0.547 30.255 29.762 -0.090 0.000 1.450 88 H HN 0.544 nan 8.280 nan 0.000 0.502 89 Y N 0.790 121.213 120.300 0.204 0.000 2.457 89 Y HA 0.327 4.877 4.550 -0.000 0.000 0.343 89 Y C -0.242 175.755 175.900 0.162 0.000 0.994 89 Y CA -0.984 57.219 58.100 0.171 0.000 1.031 89 Y CB 1.969 40.549 38.460 0.199 0.000 1.246 89 Y HN 0.470 nan 8.280 nan 0.000 0.449 90 K N 2.986 123.534 120.400 0.247 0.000 2.471 90 K HA 0.556 4.876 4.320 -0.000 0.000 0.252 90 K C -1.699 174.997 176.600 0.160 0.000 0.938 90 K CA -0.792 55.606 56.287 0.185 0.000 0.796 90 K CB 1.525 34.101 32.500 0.125 0.000 1.161 90 K HN 0.654 nan 8.250 nan 0.000 0.425 91 L N 3.797 125.111 121.223 0.151 0.000 2.467 91 L HA 0.376 4.716 4.340 -0.000 0.000 0.270 91 L C -0.989 175.942 176.870 0.102 0.000 1.205 91 L CA 0.356 55.268 54.840 0.120 0.000 0.828 91 L CB 1.266 43.395 42.059 0.117 0.000 1.101 91 L HN 0.494 nan 8.230 nan 0.000 0.479 92 V N 3.519 123.486 119.914 0.088 0.000 3.120 92 V HA 0.450 4.570 4.120 -0.000 0.000 0.303 92 V C -2.457 173.687 176.094 0.082 0.000 1.238 92 V CA -1.182 61.167 62.300 0.082 0.000 1.008 92 V CB 2.391 34.257 31.823 0.071 0.000 1.064 92 V HN 0.744 nan 8.190 nan 0.000 0.434 93 P HA 0.153 nan 4.420 nan 0.000 0.276 93 P C -0.614 176.748 177.300 0.102 0.000 1.230 93 P CA 0.072 63.236 63.100 0.107 0.000 0.776 93 P CB 0.541 32.331 31.700 0.150 0.000 0.888 94 H N 2.346 121.404 119.070 -0.021 0.000 2.671 94 H HA 0.034 4.590 4.556 -0.000 0.000 0.372 94 H C 1.052 176.366 175.328 -0.023 0.000 1.227 94 H CA 0.069 56.092 56.048 -0.042 0.000 1.426 94 H CB 1.044 30.758 29.762 -0.081 0.000 1.480 94 H HN 0.317 nan 8.280 nan 0.000 0.611 95 Q N 1.239 120.764 119.800 -0.458 0.000 2.297 95 Q HA -0.071 4.269 4.340 -0.000 0.000 0.208 95 Q C 1.296 177.225 176.000 -0.118 0.000 0.981 95 Q CA 0.780 56.405 55.803 -0.296 0.000 0.876 95 Q CB 0.154 28.653 28.738 -0.398 0.000 0.921 95 Q HN 0.494 nan 8.270 nan 0.000 0.446 96 L N -0.603 120.610 121.223 -0.016 0.000 2.629 96 L HA 0.319 4.659 4.340 -0.000 0.000 0.230 96 L C 0.333 177.259 176.870 0.093 0.000 1.151 96 L CA 0.207 55.086 54.840 0.065 0.000 0.924 96 L CB -1.533 40.594 42.059 0.113 0.000 1.137 96 L HN 0.172 nan 8.230 nan 0.000 0.457 97 A N 0.269 123.153 122.820 0.107 0.000 2.511 97 A HA -0.257 4.063 4.320 -0.000 0.000 0.297 97 A C 0.366 178.108 177.584 0.263 0.000 1.476 97 A CA 1.320 53.456 52.037 0.165 0.000 0.757 97 A CB -1.958 17.102 19.000 0.099 0.000 1.072 97 A HN 0.774 nan 8.150 nan 0.000 0.413 98 H N 0.000 119.100 119.070 0.050 0.000 2.539 98 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 98 H CA 0.000 56.071 56.048 0.038 0.000 1.023 98 H CB 0.000 29.780 29.762 0.030 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496