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 1nb5_1_K DATA FIRST_RESID 6 DATA SEQUENCE MIPGGLSEAK PATPEIQEIV DKVKPQLEEK TNETYXXGKL EAVQYKTQVV DATA SEQUENCE AGTNYYIKVR AGDXXXXXXX XXXXXXXXXX XXXXXXNKYM HLKVFKLPGN DATA SEQUENCE EDLVLTGYQD KNKDDELTGF 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.279 176.300 -0.034 0.000 1.140 6 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 6 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 7 I N 4.566 125.114 120.570 -0.036 0.000 2.713 7 I HA 0.460 4.630 4.170 0.000 0.000 0.300 7 I C -1.922 174.178 176.117 -0.028 0.000 1.009 7 I CA -1.943 59.340 61.300 -0.029 0.000 1.305 7 I CB 1.435 39.417 38.000 -0.029 0.000 1.430 7 I HN 0.496 nan 8.210 nan 0.000 0.546 8 P HA 0.219 nan 4.420 nan 0.000 0.281 8 P C 0.335 177.624 177.300 -0.018 0.000 1.286 8 P CA 0.320 63.410 63.100 -0.018 0.000 0.772 8 P CB 0.795 32.487 31.700 -0.012 0.000 0.862 9 G N 2.340 111.129 108.800 -0.019 0.000 2.176 9 G HA2 -0.129 3.831 3.960 0.000 0.000 0.232 9 G HA3 -0.129 3.831 3.960 0.000 0.000 0.232 9 G C 0.558 175.440 174.900 -0.030 0.000 0.986 9 G CA -0.269 44.821 45.100 -0.016 0.000 0.643 9 G HN 0.856 nan 8.290 nan 0.000 0.522 10 G N -0.609 108.164 108.800 -0.045 0.000 2.535 10 G HA2 0.656 4.616 3.960 0.000 0.000 0.303 10 G HA3 0.656 4.616 3.960 0.000 0.000 0.303 10 G C 0.318 175.155 174.900 -0.105 0.000 1.237 10 G CA -0.880 44.178 45.100 -0.069 0.000 0.986 10 G HN 0.527 nan 8.290 nan 0.000 0.494 11 L N 0.831 121.958 121.223 -0.159 0.000 2.417 11 L HA 0.257 4.597 4.340 0.000 0.000 0.268 11 L C 1.434 178.206 176.870 -0.164 0.000 1.158 11 L CA -0.480 54.221 54.840 -0.230 0.000 0.819 11 L CB 1.247 43.081 42.059 -0.375 0.000 1.112 11 L HN 0.735 nan 8.230 nan 0.000 0.458 12 S N 1.343 116.948 115.700 -0.158 0.000 2.625 12 S HA 0.092 4.562 4.470 0.000 0.000 0.262 12 S C -0.125 174.393 174.600 -0.137 0.000 1.223 12 S CA -0.605 57.519 58.200 -0.127 0.000 0.993 12 S CB 0.865 63.995 63.200 -0.117 0.000 1.051 12 S HN 0.634 nan 8.310 nan 0.000 0.562 13 E N 0.234 120.358 120.200 -0.126 0.000 2.289 13 E HA 0.508 4.858 4.350 0.000 0.000 0.278 13 E C 0.144 176.637 176.600 -0.177 0.000 1.032 13 E CA -0.420 55.904 56.400 -0.126 0.000 0.854 13 E CB 0.776 30.416 29.700 -0.100 0.000 1.046 13 E HN 0.837 nan 8.360 nan 0.000 0.409 14 A N 4.402 127.120 122.820 -0.170 0.000 2.547 14 A HA 0.265 4.585 4.320 0.000 0.000 0.233 14 A C -0.685 176.742 177.584 -0.261 0.000 1.067 14 A CA 0.224 52.131 52.037 -0.216 0.000 0.763 14 A CB 0.180 19.096 19.000 -0.140 0.000 1.007 14 A HN 0.618 nan 8.150 nan 0.000 0.506 15 K N 1.127 121.295 120.400 -0.388 0.000 2.562 15 K HA 0.548 4.868 4.320 0.000 0.000 0.267 15 K C -3.218 173.244 176.600 -0.230 0.000 0.938 15 K CA -1.594 54.492 56.287 -0.335 0.000 0.840 15 K CB 0.843 33.079 32.500 -0.439 0.000 1.390 15 K HN 0.253 nan 8.250 nan 0.000 0.428 16 P HA 0.027 nan 4.420 nan 0.000 0.267 16 P C -0.847 176.603 177.300 0.250 0.000 1.200 16 P CA -0.043 63.104 63.100 0.078 0.000 0.772 16 P CB 0.522 32.261 31.700 0.065 0.000 0.855 17 A N 2.264 125.244 122.820 0.266 0.000 2.409 17 A HA 0.459 4.779 4.320 0.000 0.000 0.262 17 A C 0.716 178.398 177.584 0.164 0.000 1.113 17 A CA 0.115 52.335 52.037 0.304 0.000 0.790 17 A CB -0.437 18.689 19.000 0.211 0.000 1.046 17 A HN 0.593 nan 8.150 nan 0.000 0.496 18 T N 0.232 114.848 114.554 0.102 0.000 2.897 18 T HA 0.521 4.871 4.350 0.000 0.000 0.278 18 T C -2.028 172.674 174.700 0.004 0.000 0.981 18 T CA -1.617 60.512 62.100 0.049 0.000 0.973 18 T CB 0.988 69.873 68.868 0.027 0.000 1.092 18 T HN 0.255 nan 8.240 nan 0.000 0.543 19 P HA -0.026 nan 4.420 nan 0.000 0.220 19 P C 1.368 178.646 177.300 -0.038 0.000 1.148 19 P CA 0.727 63.821 63.100 -0.011 0.000 0.803 19 P CB 0.097 31.794 31.700 -0.005 0.000 0.782 20 E N -0.245 119.924 120.200 -0.051 0.000 2.150 20 E HA -0.143 4.207 4.350 0.000 0.000 0.193 20 E C 1.678 178.199 176.600 -0.132 0.000 0.985 20 E CA 0.935 57.286 56.400 -0.081 0.000 0.814 20 E CB -0.175 29.486 29.700 -0.066 0.000 0.752 20 E HN 0.101 nan 8.360 nan 0.000 0.466 21 I N 1.030 121.513 120.570 -0.144 0.000 2.353 21 I HA -0.191 3.979 4.170 0.000 0.000 0.248 21 I C 2.500 178.556 176.117 -0.101 0.000 1.119 21 I CA 0.872 62.069 61.300 -0.173 0.000 1.417 21 I CB -1.179 36.704 38.000 -0.195 0.000 1.078 21 I HN 0.194 nan 8.210 nan 0.000 0.421 22 Q N 1.606 121.371 119.800 -0.059 0.000 2.084 22 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 22 Q C 2.142 178.107 176.000 -0.058 0.000 0.978 22 Q CA 1.853 57.634 55.803 -0.037 0.000 0.844 22 Q CB -0.378 28.350 28.738 -0.017 0.000 0.898 22 Q HN 0.500 nan 8.270 nan 0.000 0.426 23 E N 0.110 120.265 120.200 -0.074 0.000 2.033 23 E HA -0.216 4.134 4.350 0.000 0.000 0.199 23 E C 2.014 178.547 176.600 -0.112 0.000 1.011 23 E CA 1.828 58.178 56.400 -0.083 0.000 0.815 23 E CB -0.419 29.228 29.700 -0.088 0.000 0.755 23 E HN 0.548 nan 8.360 nan 0.000 0.451 24 I N 0.999 121.469 120.570 -0.167 0.000 2.194 24 I HA -0.300 3.870 4.170 0.000 0.000 0.246 24 I C 2.682 178.712 176.117 -0.145 0.000 1.093 24 I CA 0.990 62.160 61.300 -0.216 0.000 1.355 24 I CB -0.428 37.344 38.000 -0.380 0.000 1.046 24 I HN 0.049 nan 8.210 nan 0.000 0.413 25 V N 1.085 120.935 119.914 -0.107 0.000 2.233 25 V HA -0.310 3.810 4.120 0.000 0.000 0.247 25 V C 2.190 178.243 176.094 -0.069 0.000 1.050 25 V CA 2.242 64.499 62.300 -0.072 0.000 1.010 25 V CB -0.710 31.087 31.823 -0.044 0.000 0.637 25 V HN 0.414 nan 8.190 nan 0.000 0.444 26 D N 0.094 120.459 120.400 -0.060 0.000 2.116 26 D HA -0.190 4.450 4.640 0.000 0.000 0.193 26 D C 2.186 178.456 176.300 -0.050 0.000 0.998 26 D CA 1.388 55.359 54.000 -0.048 0.000 0.836 26 D CB -0.334 40.443 40.800 -0.039 0.000 0.951 26 D HN 0.451 nan 8.370 nan 0.000 0.449 27 K N 0.273 120.636 120.400 -0.061 0.000 2.103 27 K HA -0.072 4.248 4.320 0.000 0.000 0.207 27 K C 1.927 178.495 176.600 -0.053 0.000 1.048 27 K CA 0.521 56.773 56.287 -0.058 0.000 0.930 27 K CB -0.091 32.364 32.500 -0.075 0.000 0.716 27 K HN 0.036 nan 8.250 nan 0.000 0.444 28 V N 1.351 121.227 119.914 -0.062 0.000 3.649 28 V HA -0.046 4.074 4.120 0.000 0.000 0.275 28 V C 1.940 177.999 176.094 -0.059 0.000 1.281 28 V CA 0.570 62.837 62.300 -0.054 0.000 1.143 28 V CB -0.226 31.563 31.823 -0.057 0.000 0.892 28 V HN 0.194 nan 8.190 nan 0.000 0.441 29 K N 1.760 122.124 120.400 -0.060 0.000 1.969 29 K HA -0.091 4.229 4.320 0.000 0.000 0.216 29 K C -0.251 176.330 176.600 -0.033 0.000 1.048 29 K CA 2.047 58.294 56.287 -0.065 0.000 0.948 29 K CB -1.119 31.356 32.500 -0.042 0.000 0.726 29 K HN 0.434 nan 8.250 nan 0.000 0.442 30 P HA -0.229 nan 4.420 nan 0.000 0.218 30 P C 0.883 178.182 177.300 -0.002 0.000 1.147 30 P CA 1.650 64.753 63.100 0.005 0.000 0.827 30 P CB -0.042 31.657 31.700 -0.001 0.000 0.778 31 Q N -1.005 118.784 119.800 -0.019 0.000 2.167 31 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 31 Q C 2.392 178.363 176.000 -0.048 0.000 0.970 31 Q CA 0.690 56.481 55.803 -0.021 0.000 0.855 31 Q CB -0.407 28.322 28.738 -0.015 0.000 0.911 31 Q HN 0.268 nan 8.270 nan 0.000 0.438 32 L N 0.594 121.763 121.223 -0.090 0.000 2.005 32 L HA -0.192 4.148 4.340 0.000 0.000 0.207 32 L C 1.770 178.609 176.870 -0.052 0.000 1.072 32 L CA 1.545 56.272 54.840 -0.190 0.000 0.744 32 L CB -0.215 41.661 42.059 -0.305 0.000 0.895 32 L HN 0.293 nan 8.230 nan 0.000 0.433 33 E N -0.500 119.756 120.200 0.093 0.000 2.331 33 E HA -0.292 4.058 4.350 0.000 0.000 0.199 33 E C 1.788 178.406 176.600 0.031 0.000 1.008 33 E CA 0.958 57.437 56.400 0.131 0.000 0.843 33 E CB 0.009 29.782 29.700 0.122 0.000 0.761 33 E HN 0.540 nan 8.360 nan 0.000 0.507 34 E N 1.166 121.371 120.200 0.008 0.000 2.112 34 E HA -0.134 4.217 4.350 0.000 0.000 0.190 34 E C 1.541 178.143 176.600 0.004 0.000 0.979 34 E CA 0.818 57.220 56.400 0.004 0.000 0.814 34 E CB 0.262 29.964 29.700 0.003 0.000 0.762 34 E HN 0.111 nan 8.360 nan 0.000 0.460 35 K N -0.712 119.682 120.400 -0.010 0.000 2.242 35 K HA 0.057 4.377 4.320 0.000 0.000 0.200 35 K C 1.841 178.453 176.600 0.019 0.000 1.050 35 K CA 1.257 57.553 56.287 0.017 0.000 0.981 35 K CB 0.463 32.991 32.500 0.046 0.000 0.795 35 K HN 0.063 nan 8.250 nan 0.000 0.477 36 T N -0.408 114.131 114.554 -0.024 0.000 3.051 36 T HA 0.084 4.434 4.350 0.000 0.000 0.255 36 T C 0.377 175.077 174.700 0.000 0.000 1.085 36 T CA 0.387 62.491 62.100 0.007 0.000 1.109 36 T CB -0.128 68.746 68.868 0.010 0.000 0.921 36 T HN 0.221 nan 8.240 nan 0.000 0.488 37 N N 0.525 119.219 118.700 -0.010 0.000 2.900 37 N HA -0.184 4.556 4.740 0.000 0.000 0.240 37 N C 0.026 175.486 175.510 -0.083 0.000 0.953 37 N CA 1.149 54.181 53.050 -0.031 0.000 0.950 37 N CB -0.959 37.516 38.487 -0.020 0.000 1.102 37 N HN 0.685 nan 8.380 nan 0.000 0.593 38 E N 0.684 120.800 120.200 -0.140 0.000 2.318 38 E HA 0.329 4.679 4.350 0.000 0.000 0.265 38 E C -0.726 175.559 176.600 -0.525 0.000 1.069 38 E CA -0.266 55.946 56.400 -0.313 0.000 0.893 38 E CB 0.770 30.247 29.700 -0.371 0.000 1.076 38 E HN 0.138 nan 8.360 nan 0.000 0.414 39 T N 3.126 117.369 114.554 -0.518 0.000 2.770 39 T HA 0.344 4.694 4.350 0.000 0.000 0.283 39 T C -0.893 173.492 174.700 -0.525 0.000 0.988 39 T CA -0.505 61.337 62.100 -0.429 0.000 0.957 39 T CB 0.076 68.833 68.868 -0.186 0.000 0.930 39 T HN 0.285 nan 8.240 nan 0.000 0.443 44 K N 1.934 122.355 120.400 0.035 0.000 2.257 44 K HA 0.471 4.791 4.320 0.000 0.000 0.270 44 K C -0.388 176.221 176.600 0.015 0.000 1.098 44 K CA -0.333 55.967 56.287 0.021 0.000 0.943 44 K CB -0.053 32.455 32.500 0.013 0.000 1.316 44 K HN 0.319 nan 8.250 nan 0.000 0.447 45 L N 3.407 124.635 121.223 0.008 0.000 2.410 45 L HA 0.127 4.467 4.340 0.000 0.000 0.273 45 L C 0.689 177.561 176.870 0.003 0.000 1.144 45 L CA 0.200 55.033 54.840 -0.013 0.000 0.863 45 L CB 0.405 42.430 42.059 -0.057 0.000 1.140 45 L HN 0.531 nan 8.230 nan 0.000 0.463 46 E N 3.325 123.537 120.200 0.019 0.000 2.081 46 E HA 0.373 4.723 4.350 0.000 0.000 0.276 46 E C -0.404 176.240 176.600 0.074 0.000 0.950 46 E CA -0.879 55.547 56.400 0.044 0.000 0.776 46 E CB 1.341 31.072 29.700 0.052 0.000 1.094 46 E HN 0.679 nan 8.360 nan 0.000 0.402 47 A N 4.921 127.779 122.820 0.063 0.000 2.618 47 A HA 0.077 4.397 4.320 0.000 0.000 0.293 47 A C 0.809 178.462 177.584 0.115 0.000 1.413 47 A CA -0.113 51.974 52.037 0.084 0.000 1.074 47 A CB -0.062 18.968 19.000 0.050 0.000 1.087 47 A HN 0.609 nan 8.150 nan 0.000 0.553 48 V N 2.157 122.159 119.914 0.147 0.000 2.374 48 V HA 0.026 4.146 4.120 0.000 0.000 0.241 48 V C 1.074 177.256 176.094 0.147 0.000 1.034 48 V CA 2.037 64.426 62.300 0.149 0.000 1.037 48 V CB -0.223 31.713 31.823 0.187 0.000 0.682 48 V HN 0.946 nan 8.190 nan 0.000 0.463 49 Q N -0.843 119.056 119.800 0.166 0.000 2.418 49 Q HA 0.452 4.792 4.340 0.000 0.000 0.282 49 Q C -1.764 174.368 176.000 0.220 0.000 1.044 49 Q CA -0.741 55.151 55.803 0.149 0.000 0.813 49 Q CB 2.533 31.305 28.738 0.057 0.000 1.428 49 Q HN 0.394 nan 8.270 nan 0.000 0.402 50 Y N -0.200 120.134 120.300 0.057 0.000 2.818 50 Y HA 0.753 5.303 4.550 0.000 0.000 0.322 50 Y C -1.531 174.395 175.900 0.044 0.000 1.323 50 Y CA -0.867 57.280 58.100 0.079 0.000 1.090 50 Y CB 1.458 39.997 38.460 0.132 0.000 1.328 50 Y HN 0.637 nan 8.280 nan 0.000 0.482 51 K N -0.322 120.097 120.400 0.032 0.000 2.234 51 K HA 0.761 5.081 4.320 0.000 0.000 0.263 51 K C -1.659 175.025 176.600 0.140 0.000 1.006 51 K CA -0.729 55.496 56.287 -0.102 0.000 0.854 51 K CB 2.166 34.604 32.500 -0.104 0.000 1.497 51 K HN 0.971 nan 8.250 nan 0.000 0.417 52 T N -0.736 113.815 114.554 -0.005 0.000 3.087 52 T HA 0.274 4.624 4.350 0.000 0.000 0.351 52 T C -1.323 173.339 174.700 -0.064 0.000 1.520 52 T CA -0.890 61.193 62.100 -0.028 0.000 1.111 52 T CB 2.075 70.873 68.868 -0.116 0.000 1.353 52 T HN 0.512 nan 8.240 nan 0.000 0.481 53 Q N 0.969 120.766 119.800 -0.005 0.000 2.387 53 Q HA 0.770 5.111 4.340 0.000 0.000 0.273 53 Q C -1.754 174.256 176.000 0.016 0.000 1.089 53 Q CA -0.942 54.861 55.803 -0.001 0.000 0.824 53 Q CB 2.213 30.996 28.738 0.075 0.000 1.367 53 Q HN 0.652 nan 8.270 nan 0.000 0.443 54 V N 3.996 123.916 119.914 0.010 0.000 2.448 54 V HA 0.599 4.720 4.120 0.000 0.000 0.295 54 V C -0.082 176.040 176.094 0.047 0.000 1.025 54 V CA -0.318 61.996 62.300 0.023 0.000 0.859 54 V CB 1.193 33.016 31.823 -0.001 0.000 0.988 54 V HN 0.719 nan 8.190 nan 0.000 0.431 55 V N 1.947 121.912 119.914 0.084 0.000 3.089 55 V HA 0.845 4.965 4.120 0.000 0.000 0.312 55 V C 0.451 176.612 176.094 0.111 0.000 1.433 55 V CA -0.618 61.736 62.300 0.090 0.000 1.025 55 V CB 1.436 33.326 31.823 0.111 0.000 1.077 55 V HN 0.862 nan 8.190 nan 0.000 0.478 56 A N 0.194 123.086 122.820 0.119 0.000 3.046 56 A HA 0.750 5.071 4.320 0.000 0.000 0.259 56 A C 0.884 178.616 177.584 0.248 0.000 1.843 56 A CA 0.916 53.032 52.037 0.133 0.000 1.451 56 A CB -1.676 17.383 19.000 0.099 0.000 1.025 56 A HN 2.515 nan 8.150 nan 0.000 0.625 57 G N -0.668 108.262 108.800 0.216 0.000 2.292 57 G HA2 0.386 4.346 3.960 0.000 0.000 0.194 57 G HA3 0.386 4.346 3.960 0.000 0.000 0.194 57 G C -0.637 174.339 174.900 0.127 0.000 1.329 57 G CA -0.009 45.187 45.100 0.159 0.000 1.100 57 G HN 1.006 nan 8.290 nan 0.000 0.470 58 T N 0.953 115.538 114.554 0.052 0.000 3.172 58 T HA 0.583 4.933 4.350 0.000 0.000 0.320 58 T C -1.464 173.399 174.700 0.272 0.000 1.085 58 T CA -0.842 61.319 62.100 0.101 0.000 1.052 58 T CB 1.710 70.569 68.868 -0.016 0.000 1.107 58 T HN 0.535 nan 8.240 nan 0.000 0.458 59 N N 2.098 120.975 118.700 0.295 0.000 2.457 59 N HA 0.363 5.103 4.740 0.000 0.000 0.250 59 N C -1.249 174.463 175.510 0.338 0.000 0.982 59 N CA -0.415 52.841 53.050 0.343 0.000 0.941 59 N CB 0.665 39.358 38.487 0.342 0.000 1.120 59 N HN 0.592 nan 8.380 nan 0.000 0.505 60 Y N 1.527 121.896 120.300 0.115 0.000 2.320 60 Y HA 0.287 4.837 4.550 0.000 0.000 0.334 60 Y C -0.312 175.671 175.900 0.138 0.000 1.055 60 Y CA -0.808 57.398 58.100 0.176 0.000 1.143 60 Y CB 0.955 39.452 38.460 0.062 0.000 1.193 60 Y HN 0.371 nan 8.280 nan 0.000 0.477 61 Y N 4.143 124.559 120.300 0.194 0.000 2.369 61 Y HA 0.494 5.044 4.550 0.000 0.000 0.337 61 Y C -0.227 175.776 175.900 0.172 0.000 0.961 61 Y CA -1.063 57.106 58.100 0.116 0.000 1.186 61 Y CB 0.586 39.059 38.460 0.022 0.000 1.139 61 Y HN 0.378 nan 8.280 nan 0.000 0.494 62 I N 2.928 123.664 120.570 0.276 0.000 2.693 62 I HA 0.453 4.623 4.170 0.000 0.000 0.303 62 I C -0.497 175.735 176.117 0.191 0.000 1.025 62 I CA -1.294 60.148 61.300 0.238 0.000 1.086 62 I CB 2.257 40.374 38.000 0.195 0.000 1.268 62 I HN 0.343 nan 8.210 nan 0.000 0.440 63 K N 5.155 125.668 120.400 0.188 0.000 2.449 63 K HA 0.565 4.885 4.320 0.000 0.000 0.257 63 K C -1.286 175.462 176.600 0.247 0.000 0.989 63 K CA -0.546 55.889 56.287 0.247 0.000 0.916 63 K CB 1.180 33.793 32.500 0.189 0.000 1.136 63 K HN 0.528 nan 8.250 nan 0.000 0.439 64 V N 1.235 121.294 119.914 0.241 0.000 2.483 64 V HA 0.562 4.682 4.120 0.000 0.000 0.295 64 V C -0.261 175.924 176.094 0.152 0.000 1.035 64 V CA -1.030 61.365 62.300 0.159 0.000 0.896 64 V CB 1.460 33.323 31.823 0.066 0.000 0.986 64 V HN 0.745 nan 8.190 nan 0.000 0.447 65 R N 2.791 123.343 120.500 0.088 0.000 2.204 65 R HA 0.617 4.957 4.340 0.000 0.000 0.341 65 R C 0.862 177.101 176.300 -0.102 0.000 1.035 65 R CA 0.420 56.457 56.100 -0.104 0.000 0.887 65 R CB 1.398 31.662 30.300 -0.060 0.000 1.114 65 R HN 1.041 nan 8.270 nan 0.000 0.473 66 A N 3.811 126.555 122.820 -0.127 0.000 1.822 66 A HA 0.097 4.417 4.320 0.000 0.000 0.214 66 A C 1.115 178.674 177.584 -0.043 0.000 1.245 66 A CA 1.615 53.628 52.037 -0.040 0.000 0.608 66 A CB -0.544 18.469 19.000 0.022 0.000 0.896 66 A HN 0.770 nan 8.150 nan 0.000 0.457 67 G N -1.810 106.948 108.800 -0.071 0.000 3.226 67 G HA2 0.387 4.348 3.960 0.000 0.000 0.175 67 G HA3 0.387 4.348 3.960 0.000 0.000 0.175 67 G C -0.746 174.104 174.900 -0.083 0.000 1.509 67 G CA 0.410 45.476 45.100 -0.056 0.000 1.046 67 G HN 0.324 nan 8.290 nan 0.000 0.768 93 K N 0.938 121.124 120.400 -0.356 0.000 2.227 93 K HA 0.367 4.687 4.320 0.000 0.000 0.280 93 K C -1.179 175.128 176.600 -0.489 0.000 1.041 93 K CA -0.215 55.911 56.287 -0.267 0.000 0.905 93 K CB 0.876 33.313 32.500 -0.105 0.000 1.068 93 K HN 0.043 nan 8.250 nan 0.000 0.470 94 Y N 2.272 122.589 120.300 0.028 0.000 2.350 94 Y HA 0.406 4.956 4.550 0.000 0.000 0.338 94 Y C 0.019 175.926 175.900 0.012 0.000 0.961 94 Y CA -0.743 57.379 58.100 0.037 0.000 1.100 94 Y CB 1.787 40.271 38.460 0.039 0.000 1.179 94 Y HN 0.472 nan 8.280 nan 0.000 0.454 95 M N 2.503 122.224 119.600 0.202 0.000 2.644 95 M HA 0.504 4.984 4.480 0.000 0.000 0.304 95 M C -1.557 174.935 176.300 0.320 0.000 1.215 95 M CA -0.397 54.987 55.300 0.140 0.000 0.871 95 M CB 1.966 34.610 32.600 0.074 0.000 1.740 95 M HN 0.739 nan 8.290 nan 0.000 0.464 96 H N 3.444 122.576 119.070 0.104 0.000 2.718 96 H HA 0.380 4.936 4.556 0.000 0.000 0.295 96 H C -1.365 174.133 175.328 0.284 0.000 1.051 96 H CA -1.041 55.108 56.048 0.169 0.000 1.260 96 H CB 0.822 30.619 29.762 0.058 0.000 1.403 96 H HN 0.267 nan 8.280 nan 0.000 0.488 97 L N 2.854 124.304 121.223 0.378 0.000 2.357 97 L HA 0.233 4.573 4.340 0.000 0.000 0.273 97 L C 0.449 177.468 176.870 0.249 0.000 1.080 97 L CA -0.280 54.745 54.840 0.308 0.000 0.803 97 L CB 1.028 43.177 42.059 0.149 0.000 1.174 97 L HN 0.530 nan 8.230 nan 0.000 0.443 98 K N 2.059 122.529 120.400 0.117 0.000 2.562 98 K HA 0.481 4.801 4.320 0.000 0.000 0.206 98 K C -1.274 175.252 176.600 -0.124 0.000 1.033 98 K CA -0.335 55.782 56.287 -0.284 0.000 1.029 98 K CB 0.532 32.603 32.500 -0.716 0.000 1.393 98 K HN 0.384 nan 8.250 nan 0.000 0.539 99 V N 3.752 123.646 119.914 -0.033 0.000 2.775 99 V HA 0.303 4.423 4.120 0.000 0.000 0.299 99 V C -0.008 176.164 176.094 0.130 0.000 1.062 99 V CA -0.534 61.777 62.300 0.018 0.000 1.063 99 V CB 0.549 32.330 31.823 -0.069 0.000 0.994 99 V HN 0.549 nan 8.190 nan 0.000 0.483 100 F N 3.645 123.581 119.950 -0.024 0.000 2.492 100 F HA 0.698 5.225 4.527 0.000 0.000 0.327 100 F C -0.020 175.798 175.800 0.031 0.000 1.079 100 F CA -0.578 57.436 58.000 0.024 0.000 0.967 100 F CB 1.407 40.409 39.000 0.003 0.000 1.169 100 F HN 0.470 nan 8.300 nan 0.000 0.472 101 K N 4.496 124.268 120.400 -1.046 0.000 2.409 101 K HA 0.601 4.921 4.320 0.000 0.000 0.252 101 K C -1.810 174.054 176.600 -1.226 0.000 1.036 101 K CA -0.825 54.989 56.287 -0.787 0.000 0.871 101 K CB 1.990 34.367 32.500 -0.206 0.000 1.374 101 K HN 0.740 nan 8.250 nan 0.000 0.459 102 L N 2.237 123.438 121.223 -0.037 0.000 2.322 102 L HA 0.340 4.680 4.340 0.000 0.000 0.279 102 L C -1.788 175.073 176.870 -0.015 0.000 1.036 102 L CA -2.108 52.726 54.840 -0.010 0.000 0.807 102 L CB 1.556 43.633 42.059 0.030 0.000 1.226 102 L HN 0.584 nan 8.230 nan 0.000 0.433 103 P HA -0.139 nan 4.420 nan 0.000 0.220 103 P C 1.300 178.598 177.300 -0.004 0.000 1.144 103 P CA 0.830 63.922 63.100 -0.013 0.000 0.800 103 P CB 0.209 31.903 31.700 -0.010 0.000 0.772 104 G N -1.293 107.510 108.800 0.005 0.000 2.708 104 G HA2 -0.187 3.774 3.960 0.000 0.000 0.210 104 G HA3 -0.187 3.774 3.960 0.000 0.000 0.210 104 G C 0.829 175.736 174.900 0.012 0.000 1.141 104 G CA 0.348 45.454 45.100 0.010 0.000 0.788 104 G HN 0.379 nan 8.290 nan 0.000 0.531 105 N N -1.153 117.547 118.700 0.001 0.000 3.585 105 N HA -0.089 4.651 4.740 0.000 0.000 0.135 105 N C -0.698 174.805 175.510 -0.012 0.000 0.988 105 N CA -0.173 52.870 53.050 -0.012 0.000 3.015 105 N CB -0.224 38.258 38.487 -0.008 0.000 1.178 105 N HN 0.257 nan 8.380 nan 0.000 0.799 106 E N 1.404 121.603 120.200 -0.001 0.000 2.373 106 E HA 0.121 4.471 4.350 0.000 0.000 0.267 106 E C -0.233 176.354 176.600 -0.022 0.000 1.032 106 E CA 0.071 56.479 56.400 0.013 0.000 0.889 106 E CB 0.858 30.599 29.700 0.069 0.000 0.984 106 E HN 0.211 nan 8.360 nan 0.000 0.425 107 D N 1.515 121.908 120.400 -0.011 0.000 2.380 107 D HA 0.112 4.752 4.640 0.000 0.000 0.254 107 D C -0.370 175.907 176.300 -0.039 0.000 1.288 107 D CA -0.220 53.759 54.000 -0.034 0.000 1.008 107 D CB 0.525 41.313 40.800 -0.021 0.000 1.099 107 D HN 0.343 nan 8.370 nan 0.000 0.537 108 L N 0.786 121.973 121.223 -0.060 0.000 2.410 108 L HA 0.236 4.576 4.340 0.000 0.000 0.273 108 L C -0.669 176.207 176.870 0.010 0.000 1.144 108 L CA -0.506 54.298 54.840 -0.061 0.000 0.863 108 L CB 0.686 42.679 42.059 -0.110 0.000 1.140 108 L HN 0.139 nan 8.230 nan 0.000 0.463 109 V N 5.182 125.146 119.914 0.083 0.000 2.325 109 V HA 0.147 4.267 4.120 0.000 0.000 0.280 109 V C 0.080 176.233 176.094 0.098 0.000 1.016 109 V CA -0.666 61.697 62.300 0.105 0.000 0.818 109 V CB 1.486 33.404 31.823 0.159 0.000 1.019 109 V HN 0.476 nan 8.190 nan 0.000 0.434 110 L N 5.634 126.893 121.223 0.060 0.000 2.700 110 L HA 0.105 4.446 4.340 0.000 0.000 0.272 110 L C 1.476 178.400 176.870 0.090 0.000 1.176 110 L CA 1.438 56.319 54.840 0.070 0.000 0.961 110 L CB 0.773 42.869 42.059 0.061 0.000 1.249 110 L HN 0.866 nan 8.230 nan 0.000 0.487 111 T N 0.738 115.332 114.554 0.066 0.000 3.054 111 T HA 0.588 4.938 4.350 0.000 0.000 0.255 111 T C 0.587 175.324 174.700 0.060 0.000 1.035 111 T CA 0.131 62.252 62.100 0.035 0.000 0.941 111 T CB 0.176 69.020 68.868 -0.040 0.000 1.026 111 T HN 0.770 nan 8.240 nan 0.000 0.533 112 G N 0.607 109.494 108.800 0.146 0.000 2.523 112 G HA2 0.552 4.512 3.960 0.000 0.000 0.291 112 G HA3 0.552 4.512 3.960 0.000 0.000 0.291 112 G C -2.172 172.990 174.900 0.438 0.000 1.450 112 G CA -1.006 44.242 45.100 0.246 0.000 0.790 112 G HN 0.565 nan 8.290 nan 0.000 0.496 113 Y N -1.912 118.561 120.300 0.290 0.000 2.565 113 Y HA 0.766 5.317 4.550 0.000 0.000 0.330 113 Y C -0.767 175.088 175.900 -0.074 0.000 1.150 113 Y CA -1.235 56.951 58.100 0.144 0.000 1.055 113 Y CB 0.820 39.326 38.460 0.076 0.000 1.337 113 Y HN 0.681 nan 8.280 nan 0.000 0.457 114 Q N 0.651 120.382 119.800 -0.115 0.000 2.633 114 Q HA 0.287 4.627 4.340 0.000 0.000 0.292 114 Q C -1.230 174.732 176.000 -0.063 0.000 1.089 114 Q CA -1.348 54.301 55.803 -0.256 0.000 0.811 114 Q CB 1.523 29.966 28.738 -0.491 0.000 1.472 114 Q HN 0.758 nan 8.270 nan 0.000 0.464 115 D N 2.282 122.685 120.400 0.004 0.000 6.610 115 D HA -0.172 4.468 4.640 0.000 0.000 0.176 115 D C -0.790 175.495 176.300 -0.026 0.000 1.245 115 D CA 1.485 55.488 54.000 0.006 0.000 0.811 115 D CB -0.215 40.592 40.800 0.011 0.000 1.423 115 D HN 0.201 nan 8.370 nan 0.000 0.787 116 K N 1.624 122.013 120.400 -0.019 0.000 2.316 116 K HA 0.281 4.601 4.320 0.000 0.000 0.251 116 K C 0.092 176.729 176.600 0.062 0.000 0.934 116 K CA -0.847 55.396 56.287 -0.073 0.000 0.802 116 K CB 1.702 34.009 32.500 -0.322 0.000 1.171 116 K HN 0.120 nan 8.250 nan 0.000 0.426 117 N N 1.526 120.238 118.700 0.021 0.000 2.415 117 N HA -0.036 4.705 4.740 0.000 0.000 0.248 117 N C 0.945 176.384 175.510 -0.120 0.000 1.271 117 N CA -0.287 52.782 53.050 0.031 0.000 0.913 117 N CB 0.874 39.360 38.487 -0.003 0.000 1.129 117 N HN 0.491 nan 8.380 nan 0.000 0.444 118 K N 0.700 120.887 120.400 -0.354 0.000 2.281 118 K HA -0.208 4.112 4.320 0.000 0.000 0.203 118 K C -0.228 176.148 176.600 -0.373 0.000 1.046 118 K CA 1.422 57.188 56.287 -0.869 0.000 0.938 118 K CB 0.048 32.056 32.500 -0.820 0.000 0.737 118 K HN 0.558 nan 8.250 nan 0.000 0.458 119 D N 0.963 121.257 120.400 -0.178 0.000 2.367 119 D HA -0.005 4.635 4.640 0.000 0.000 0.207 119 D C -0.175 176.109 176.300 -0.027 0.000 1.034 119 D CA 0.115 54.063 54.000 -0.088 0.000 0.861 119 D CB -0.023 40.743 40.800 -0.058 0.000 0.943 119 D HN 0.186 nan 8.370 nan 0.000 0.515 120 D N 1.721 122.122 120.400 0.001 0.000 2.515 120 D HA -0.061 4.579 4.640 0.000 0.000 0.232 120 D C 0.535 176.908 176.300 0.123 0.000 1.157 120 D CA 0.785 54.829 54.000 0.073 0.000 0.871 120 D CB 0.849 41.705 40.800 0.093 0.000 1.200 120 D HN -0.030 nan 8.370 nan 0.000 0.466 121 E N 1.094 121.360 120.200 0.109 0.000 2.259 121 E HA 0.217 4.568 4.350 0.000 0.000 0.281 121 E C -0.534 176.130 176.600 0.106 0.000 1.027 121 E CA -0.484 55.958 56.400 0.070 0.000 0.838 121 E CB 0.565 30.286 29.700 0.034 0.000 1.066 121 E HN 0.264 nan 8.360 nan 0.000 0.401 122 L N 4.364 125.582 121.223 -0.007 0.000 2.534 122 L HA 0.158 4.498 4.340 0.000 0.000 0.271 122 L C 0.564 177.460 176.870 0.044 0.000 1.178 122 L CA 0.285 55.088 54.840 -0.061 0.000 0.907 122 L CB -0.001 41.998 42.059 -0.098 0.000 1.164 122 L HN 0.666 nan 8.230 nan 0.000 0.482 123 T N -0.605 114.077 114.554 0.213 0.000 2.926 123 T HA 0.538 4.889 4.350 0.000 0.000 0.289 123 T C 0.347 175.196 174.700 0.248 0.000 1.054 123 T CA -0.589 61.614 62.100 0.172 0.000 1.015 123 T CB 1.759 70.754 68.868 0.211 0.000 1.167 123 T HN 0.547 nan 8.240 nan 0.000 0.526 124 G N 1.627 110.475 108.800 0.081 0.000 3.064 124 G HA2 0.477 4.437 3.960 0.000 0.000 0.286 124 G HA3 0.477 4.437 3.960 0.000 0.000 0.286 124 G C -0.043 175.035 174.900 0.298 0.000 0.834 124 G CA -0.864 44.295 45.100 0.098 0.000 1.856 124 G HN 0.619 nan 8.290 nan 0.000 0.559 125 F N 0.000 120.151 119.950 0.335 0.000 2.286 125 F HA 0.000 4.527 4.527 0.000 0.000 0.279 125 F CA 0.000 58.101 58.000 0.168 0.000 1.383 125 F CB 0.000 39.072 39.000 0.119 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574