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_L 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 0.000 176.277 176.300 -0.038 0.000 1.140 6 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 6 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 7 I N 0.231 120.777 120.570 -0.039 0.000 2.842 7 I HA 0.360 4.530 4.170 0.000 0.000 0.296 7 I C -2.597 173.501 176.117 -0.031 0.000 1.538 7 I CA -1.469 59.812 61.300 -0.031 0.000 0.994 7 I CB 2.444 40.426 38.000 -0.031 0.000 1.372 7 I HN 0.442 nan 8.210 nan 0.000 0.478 8 P HA 0.274 nan 4.420 nan 0.000 0.276 8 P C 0.516 177.803 177.300 -0.021 0.000 1.264 8 P CA 0.606 63.693 63.100 -0.021 0.000 0.769 8 P CB 0.554 32.246 31.700 -0.015 0.000 0.840 9 G N 2.316 111.102 108.800 -0.023 0.000 2.176 9 G HA2 -0.120 3.840 3.960 0.000 0.000 0.232 9 G HA3 -0.120 3.840 3.960 0.000 0.000 0.232 9 G C 0.534 175.412 174.900 -0.036 0.000 0.986 9 G CA -0.320 44.768 45.100 -0.020 0.000 0.643 9 G HN 0.862 nan 8.290 nan 0.000 0.522 10 G N -0.595 108.173 108.800 -0.053 0.000 2.522 10 G HA2 0.699 4.659 3.960 0.000 0.000 0.304 10 G HA3 0.699 4.659 3.960 0.000 0.000 0.304 10 G C 0.452 175.280 174.900 -0.121 0.000 1.210 10 G CA -0.860 44.192 45.100 -0.079 0.000 0.960 10 G HN 0.617 nan 8.290 nan 0.000 0.497 11 L N 0.481 121.596 121.223 -0.180 0.000 2.453 11 L HA 0.353 4.693 4.340 0.000 0.000 0.261 11 L C 1.290 178.053 176.870 -0.177 0.000 1.179 11 L CA -0.662 54.026 54.840 -0.254 0.000 0.813 11 L CB 1.008 42.829 42.059 -0.396 0.000 1.110 11 L HN 0.690 nan 8.230 nan 0.000 0.466 12 S N -0.043 115.553 115.700 -0.173 0.000 2.652 12 S HA 0.166 4.636 4.470 0.000 0.000 0.267 12 S C -0.217 174.296 174.600 -0.145 0.000 1.201 12 S CA -0.703 57.414 58.200 -0.138 0.000 0.996 12 S CB 1.137 64.259 63.200 -0.131 0.000 1.054 12 S HN 0.649 nan 8.310 nan 0.000 0.561 13 E N 0.166 120.287 120.200 -0.131 0.000 2.338 13 E HA 0.492 4.842 4.350 0.000 0.000 0.272 13 E C 0.204 176.696 176.600 -0.179 0.000 1.029 13 E CA -0.488 55.836 56.400 -0.127 0.000 0.872 13 E CB 0.735 30.373 29.700 -0.103 0.000 1.015 13 E HN 0.821 nan 8.360 nan 0.000 0.417 14 A N 4.129 126.848 122.820 -0.168 0.000 2.448 14 A HA 0.300 4.620 4.320 0.000 0.000 0.239 14 A C -0.588 176.832 177.584 -0.272 0.000 1.080 14 A CA 0.117 52.025 52.037 -0.215 0.000 0.779 14 A CB 0.321 19.244 19.000 -0.128 0.000 1.026 14 A HN 0.640 nan 8.150 nan 0.000 0.499 15 K N 0.551 120.709 120.400 -0.403 0.000 2.536 15 K HA 0.587 4.907 4.320 0.000 0.000 0.269 15 K C -3.087 173.404 176.600 -0.183 0.000 0.965 15 K CA -1.520 54.553 56.287 -0.356 0.000 0.860 15 K CB 1.129 33.284 32.500 -0.575 0.000 1.423 15 K HN 0.310 nan 8.250 nan 0.000 0.438 16 P HA 0.146 nan 4.420 nan 0.000 0.273 16 P C -0.985 176.449 177.300 0.223 0.000 1.250 16 P CA -0.373 62.774 63.100 0.078 0.000 0.793 16 P CB 0.595 32.332 31.700 0.061 0.000 1.011 17 A N 0.760 123.716 122.820 0.226 0.000 2.351 17 A HA 0.508 4.828 4.320 0.000 0.000 0.257 17 A C 0.235 177.920 177.584 0.168 0.000 1.087 17 A CA 0.340 52.529 52.037 0.253 0.000 0.798 17 A CB -0.204 18.890 19.000 0.156 0.000 1.033 17 A HN 0.493 nan 8.150 nan 0.000 0.488 18 T N 0.514 115.135 114.554 0.111 0.000 2.893 18 T HA 0.565 4.915 4.350 0.000 0.000 0.291 18 T C -2.297 172.402 174.700 -0.002 0.000 1.028 18 T CA -1.749 60.386 62.100 0.059 0.000 0.995 18 T CB 1.550 70.456 68.868 0.064 0.000 1.051 18 T HN 0.257 nan 8.240 nan 0.000 0.470 19 P HA -0.058 nan 4.420 nan 0.000 0.222 19 P C 1.116 178.383 177.300 -0.056 0.000 1.142 19 P CA 0.705 63.791 63.100 -0.024 0.000 0.788 19 P CB 0.229 31.921 31.700 -0.013 0.000 0.767 20 E N -0.277 119.882 120.200 -0.067 0.000 2.047 20 E HA -0.150 4.200 4.350 0.000 0.000 0.191 20 E C 1.786 178.273 176.600 -0.188 0.000 0.987 20 E CA 1.053 57.388 56.400 -0.107 0.000 0.799 20 E CB -0.224 29.429 29.700 -0.078 0.000 0.752 20 E HN 0.052 nan 8.360 nan 0.000 0.449 21 I N 1.373 121.816 120.570 -0.213 0.000 2.179 21 I HA -0.254 3.916 4.170 0.000 0.000 0.242 21 I C 2.688 178.699 176.117 -0.178 0.000 1.088 21 I CA 1.293 62.422 61.300 -0.285 0.000 1.357 21 I CB -1.383 36.441 38.000 -0.293 0.000 1.051 21 I HN 0.246 nan 8.210 nan 0.000 0.409 22 Q N 1.245 120.984 119.800 -0.101 0.000 2.112 22 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 22 Q C 2.209 178.156 176.000 -0.088 0.000 0.987 22 Q CA 2.122 57.885 55.803 -0.067 0.000 0.858 22 Q CB -0.339 28.377 28.738 -0.036 0.000 0.905 22 Q HN 0.459 nan 8.270 nan 0.000 0.420 23 E N -0.158 119.980 120.200 -0.103 0.000 2.070 23 E HA -0.229 4.121 4.350 0.000 0.000 0.197 23 E C 1.920 178.440 176.600 -0.134 0.000 1.004 23 E CA 1.757 58.094 56.400 -0.105 0.000 0.805 23 E CB -0.259 29.376 29.700 -0.108 0.000 0.744 23 E HN 0.590 nan 8.360 nan 0.000 0.451 24 I N 0.350 120.800 120.570 -0.201 0.000 2.226 24 I HA -0.250 3.920 4.170 0.000 0.000 0.245 24 I C 2.588 178.614 176.117 -0.152 0.000 1.100 24 I CA 0.616 61.774 61.300 -0.238 0.000 1.374 24 I CB -0.286 37.459 38.000 -0.424 0.000 1.057 24 I HN 0.031 nan 8.210 nan 0.000 0.413 25 V N 0.939 120.779 119.914 -0.122 0.000 2.295 25 V HA -0.289 3.831 4.120 0.000 0.000 0.246 25 V C 2.141 178.195 176.094 -0.066 0.000 1.049 25 V CA 2.079 64.332 62.300 -0.078 0.000 1.024 25 V CB -0.542 31.247 31.823 -0.056 0.000 0.648 25 V HN 0.398 nan 8.190 nan 0.000 0.447 26 D N 0.118 120.481 120.400 -0.062 0.000 2.088 26 D HA -0.201 4.439 4.640 0.000 0.000 0.191 26 D C 2.189 178.464 176.300 -0.041 0.000 0.992 26 D CA 1.566 55.539 54.000 -0.045 0.000 0.831 26 D CB -0.359 40.417 40.800 -0.041 0.000 0.973 26 D HN 0.403 nan 8.370 nan 0.000 0.447 27 K N 0.175 120.544 120.400 -0.052 0.000 2.127 27 K HA -0.126 4.194 4.320 0.000 0.000 0.208 27 K C 1.900 178.480 176.600 -0.034 0.000 1.047 27 K CA 0.715 56.975 56.287 -0.045 0.000 0.927 27 K CB -0.220 32.243 32.500 -0.062 0.000 0.716 27 K HN 0.013 nan 8.250 nan 0.000 0.450 28 V N 1.126 121.016 119.914 -0.040 0.000 3.649 28 V HA -0.051 4.069 4.120 0.000 0.000 0.275 28 V C 1.936 178.023 176.094 -0.012 0.000 1.281 28 V CA 0.516 62.804 62.300 -0.020 0.000 1.143 28 V CB -0.208 31.603 31.823 -0.020 0.000 0.892 28 V HN 0.230 nan 8.190 nan 0.000 0.441 29 K N 1.354 121.742 120.400 -0.020 0.000 2.020 29 K HA -0.165 4.155 4.320 0.000 0.000 0.212 29 K C -0.378 176.237 176.600 0.024 0.000 1.050 29 K CA 2.308 58.589 56.287 -0.010 0.000 0.929 29 K CB -1.081 31.418 32.500 -0.002 0.000 0.714 29 K HN 0.389 nan 8.250 nan 0.000 0.443 30 P HA -0.217 nan 4.420 nan 0.000 0.216 30 P C 1.002 178.320 177.300 0.030 0.000 1.153 30 P CA 1.574 64.689 63.100 0.025 0.000 0.858 30 P CB -0.031 31.677 31.700 0.014 0.000 0.789 31 Q N -0.926 118.890 119.800 0.028 0.000 2.170 31 Q HA -0.156 4.184 4.340 0.000 0.000 0.203 31 Q C 2.025 178.056 176.000 0.050 0.000 0.976 31 Q CA 1.150 56.977 55.803 0.040 0.000 0.858 31 Q CB -0.666 28.098 28.738 0.043 0.000 0.907 31 Q HN 0.194 nan 8.270 nan 0.000 0.433 32 L N 0.308 121.550 121.223 0.032 0.000 2.023 32 L HA -0.147 4.193 4.340 0.000 0.000 0.205 32 L C 1.970 178.860 176.870 0.034 0.000 1.073 32 L CA 1.394 56.232 54.840 -0.003 0.000 0.745 32 L CB -0.306 41.708 42.059 -0.077 0.000 0.900 32 L HN 0.334 nan 8.230 nan 0.000 0.435 33 E N -0.043 120.207 120.200 0.084 0.000 2.273 33 E HA -0.282 4.068 4.350 0.000 0.000 0.198 33 E C 1.649 178.264 176.600 0.025 0.000 1.002 33 E CA 1.260 57.702 56.400 0.070 0.000 0.828 33 E CB -0.111 29.625 29.700 0.059 0.000 0.747 33 E HN 0.684 nan 8.360 nan 0.000 0.491 34 E N 0.343 120.563 120.200 0.034 0.000 2.318 34 E HA -0.025 4.325 4.350 0.000 0.000 0.193 34 E C 1.693 178.319 176.600 0.044 0.000 0.998 34 E CA 0.405 56.824 56.400 0.031 0.000 0.859 34 E CB 0.230 29.951 29.700 0.034 0.000 0.812 34 E HN 0.178 nan 8.360 nan 0.000 0.492 35 K N -0.312 120.125 120.400 0.063 0.000 2.262 35 K HA 0.086 4.407 4.320 0.000 0.000 0.200 35 K C 2.066 178.719 176.600 0.089 0.000 1.058 35 K CA 0.681 57.029 56.287 0.103 0.000 0.974 35 K CB 0.183 32.803 32.500 0.199 0.000 0.910 35 K HN -0.130 nan 8.250 nan 0.000 0.484 36 T N 0.467 115.038 114.554 0.029 0.000 3.014 36 T HA -0.069 4.282 4.350 0.000 0.000 0.263 36 T C 0.750 175.435 174.700 -0.024 0.000 1.078 36 T CA 1.115 63.213 62.100 -0.004 0.000 1.135 36 T CB -0.150 68.660 68.868 -0.096 0.000 0.895 36 T HN 0.320 nan 8.240 nan 0.000 0.480 37 N N 0.151 118.829 118.700 -0.037 0.000 2.951 37 N HA -0.164 4.576 4.740 0.000 0.000 0.213 37 N C -0.267 175.161 175.510 -0.136 0.000 0.877 37 N CA 1.426 54.439 53.050 -0.062 0.000 1.042 37 N CB -1.199 37.265 38.487 -0.038 0.000 1.005 37 N HN 0.527 nan 8.380 nan 0.000 0.604 38 E N -0.259 119.802 120.200 -0.231 0.000 2.409 38 E HA 0.181 4.531 4.350 0.000 0.000 0.257 38 E C -0.362 175.913 176.600 -0.542 0.000 1.150 38 E CA 0.872 57.014 56.400 -0.430 0.000 0.942 38 E CB 0.361 29.663 29.700 -0.664 0.000 0.979 38 E HN 0.266 nan 8.360 nan 0.000 0.447 39 T N 2.502 116.749 114.554 -0.511 0.000 3.154 39 T HA 0.267 4.617 4.350 0.000 0.000 0.381 39 T C -0.751 173.749 174.700 -0.332 0.000 1.368 39 T CA -0.455 61.438 62.100 -0.345 0.000 1.155 39 T CB -0.301 68.465 68.868 -0.170 0.000 1.120 39 T HN 0.228 nan 8.240 nan 0.000 0.570 44 K N 1.995 122.411 120.400 0.026 0.000 2.765 44 K HA 0.471 4.792 4.320 0.000 0.000 0.246 44 K C -0.270 176.320 176.600 -0.017 0.000 1.254 44 K CA -0.403 55.884 56.287 0.000 0.000 1.219 44 K CB -0.476 32.019 32.500 -0.008 0.000 1.747 44 K HN 0.195 nan 8.250 nan 0.000 0.372 45 L N 2.942 124.152 121.223 -0.022 0.000 2.462 45 L HA 0.110 4.450 4.340 0.000 0.000 0.283 45 L C 0.583 177.431 176.870 -0.037 0.000 1.166 45 L CA 0.166 54.973 54.840 -0.055 0.000 0.964 45 L CB 0.050 42.058 42.059 -0.084 0.000 1.294 45 L HN 0.333 nan 8.230 nan 0.000 0.449 46 E N 3.501 123.682 120.200 -0.032 0.000 1.941 46 E HA 0.237 4.587 4.350 0.000 0.000 0.275 46 E C -0.139 176.472 176.600 0.018 0.000 1.113 46 E CA -0.515 55.881 56.400 -0.007 0.000 0.878 46 E CB 1.043 30.739 29.700 -0.007 0.000 1.070 46 E HN 0.593 nan 8.360 nan 0.000 0.399 47 A N 3.949 126.781 122.820 0.020 0.000 2.548 47 A HA 0.220 4.540 4.320 0.000 0.000 0.247 47 A C 0.705 178.341 177.584 0.086 0.000 1.067 47 A CA -0.018 52.048 52.037 0.048 0.000 0.757 47 A CB 0.157 19.167 19.000 0.018 0.000 0.996 47 A HN 0.500 nan 8.150 nan 0.000 0.504 48 V N 0.780 120.774 119.914 0.133 0.000 6.972 48 V HA 0.401 4.521 4.120 0.000 0.000 0.271 48 V C 0.700 176.911 176.094 0.196 0.000 1.690 48 V CA -0.302 62.090 62.300 0.155 0.000 0.593 48 V CB -0.964 30.961 31.823 0.170 0.000 1.625 48 V HN 0.881 nan 8.190 nan 0.000 0.356 49 Q N 0.963 120.867 119.800 0.172 0.000 2.333 49 Q HA 0.187 4.527 4.340 0.000 0.000 0.299 49 Q C -1.185 174.947 176.000 0.220 0.000 1.067 49 Q CA 0.369 56.257 55.803 0.142 0.000 0.943 49 Q CB 0.300 29.089 28.738 0.084 0.000 1.233 49 Q HN 0.809 nan 8.270 nan 0.000 0.401 50 Y N 0.493 120.831 120.300 0.064 0.000 2.597 50 Y HA 0.681 5.231 4.550 0.000 0.000 0.340 50 Y C -1.838 174.086 175.900 0.040 0.000 1.097 50 Y CA -1.194 56.954 58.100 0.081 0.000 1.037 50 Y CB 1.529 40.071 38.460 0.136 0.000 1.305 50 Y HN 0.484 nan 8.280 nan 0.000 0.463 51 K N 1.544 122.024 120.400 0.133 0.000 2.469 51 K HA 0.614 4.934 4.320 0.000 0.000 0.254 51 K C -1.341 175.322 176.600 0.105 0.000 0.939 51 K CA -1.053 55.198 56.287 -0.061 0.000 0.812 51 K CB 2.646 35.059 32.500 -0.145 0.000 1.301 51 K HN 0.822 nan 8.250 nan 0.000 0.433 52 T N 1.255 115.799 114.554 -0.018 0.000 2.952 52 T HA 0.337 4.687 4.350 0.000 0.000 0.286 52 T C -1.226 173.402 174.700 -0.121 0.000 1.024 52 T CA -0.615 61.444 62.100 -0.069 0.000 1.029 52 T CB 1.456 70.262 68.868 -0.103 0.000 1.094 52 T HN 0.455 nan 8.240 nan 0.000 0.515 53 Q N 1.224 120.972 119.800 -0.087 0.000 2.345 53 Q HA 0.580 4.920 4.340 0.000 0.000 0.275 53 Q C -2.006 173.978 176.000 -0.028 0.000 1.063 53 Q CA -0.629 55.140 55.803 -0.057 0.000 0.819 53 Q CB 2.158 30.895 28.738 -0.002 0.000 1.356 53 Q HN 0.431 nan 8.270 nan 0.000 0.418 54 V N 4.346 124.246 119.914 -0.023 0.000 2.370 54 V HA 0.485 4.606 4.120 0.000 0.000 0.283 54 V C 0.302 176.412 176.094 0.027 0.000 1.023 54 V CA -0.243 62.052 62.300 -0.007 0.000 0.857 54 V CB 1.058 32.869 31.823 -0.021 0.000 0.985 54 V HN 0.650 nan 8.190 nan 0.000 0.443 55 V N 2.529 122.480 119.914 0.062 0.000 3.426 55 V HA 0.837 4.957 4.120 0.000 0.000 0.305 55 V C 0.687 176.840 176.094 0.098 0.000 1.350 55 V CA -0.520 61.832 62.300 0.088 0.000 1.013 55 V CB 1.372 33.281 31.823 0.143 0.000 1.191 55 V HN 0.759 nan 8.190 nan 0.000 0.479 56 A N 0.052 122.947 122.820 0.125 0.000 3.051 56 A HA 0.724 5.044 4.320 0.000 0.000 0.257 56 A C 0.910 178.611 177.584 0.195 0.000 1.785 56 A CA 0.873 52.984 52.037 0.123 0.000 1.420 56 A CB -1.692 17.369 19.000 0.103 0.000 1.063 56 A HN 2.408 nan 8.150 nan 0.000 0.630 57 G N -0.687 108.191 108.800 0.130 0.000 2.249 57 G HA2 0.328 4.288 3.960 0.000 0.000 0.089 57 G HA3 0.328 4.288 3.960 0.000 0.000 0.089 57 G C -0.484 174.410 174.900 -0.009 0.000 1.206 57 G CA 0.043 45.170 45.100 0.044 0.000 1.190 57 G HN 1.036 nan 8.290 nan 0.000 0.454 58 T N 0.910 115.396 114.554 -0.113 0.000 3.193 58 T HA 0.557 4.908 4.350 0.000 0.000 0.332 58 T C -1.501 173.194 174.700 -0.009 0.000 1.208 58 T CA -0.735 61.317 62.100 -0.080 0.000 1.080 58 T CB 1.754 70.547 68.868 -0.125 0.000 1.180 58 T HN 0.464 nan 8.240 nan 0.000 0.469 59 N N 2.144 120.897 118.700 0.089 0.000 2.817 59 N HA 0.306 5.046 4.740 0.000 0.000 0.234 59 N C -1.163 174.495 175.510 0.246 0.000 1.066 59 N CA -0.402 52.771 53.050 0.206 0.000 0.926 59 N CB 0.114 38.795 38.487 0.324 0.000 1.176 59 N HN 0.558 nan 8.380 nan 0.000 0.506 60 Y N 1.371 121.732 120.300 0.102 0.000 2.442 60 Y HA 0.103 4.653 4.550 0.000 0.000 0.330 60 Y C -0.110 175.898 175.900 0.180 0.000 1.129 60 Y CA 0.009 58.210 58.100 0.168 0.000 1.365 60 Y CB 0.453 38.923 38.460 0.018 0.000 1.233 60 Y HN 0.303 nan 8.280 nan 0.000 0.529 61 Y N 4.090 124.492 120.300 0.171 0.000 2.328 61 Y HA 0.575 5.125 4.550 0.000 0.000 0.336 61 Y C -0.186 175.813 175.900 0.165 0.000 0.960 61 Y CA -1.563 56.606 58.100 0.114 0.000 1.134 61 Y CB 0.842 39.311 38.460 0.016 0.000 1.166 61 Y HN 0.324 nan 8.280 nan 0.000 0.464 62 I N 2.037 122.780 120.570 0.289 0.000 2.689 62 I HA 0.496 4.666 4.170 0.000 0.000 0.299 62 I C -0.577 175.667 176.117 0.211 0.000 1.059 62 I CA -1.376 60.069 61.300 0.242 0.000 1.055 62 I CB 2.571 40.693 38.000 0.203 0.000 1.243 62 I HN 0.359 nan 8.210 nan 0.000 0.425 63 K N 3.248 123.783 120.400 0.224 0.000 2.130 63 K HA 0.724 5.044 4.320 0.000 0.000 0.268 63 K C -1.514 175.256 176.600 0.283 0.000 0.983 63 K CA -0.466 56.035 56.287 0.357 0.000 0.893 63 K CB 1.800 34.487 32.500 0.312 0.000 1.066 63 K HN 0.482 nan 8.250 nan 0.000 0.450 64 V N 4.158 124.241 119.914 0.283 0.000 2.709 64 V HA 0.365 4.485 4.120 0.000 0.000 0.308 64 V C -0.659 175.479 176.094 0.073 0.000 1.062 64 V CA -0.971 61.414 62.300 0.142 0.000 0.901 64 V CB 1.852 33.703 31.823 0.046 0.000 1.003 64 V HN 0.715 nan 8.190 nan 0.000 0.425 65 R N 3.059 123.540 120.500 -0.032 0.000 2.215 65 R HA 0.740 5.080 4.340 0.000 0.000 0.336 65 R C -0.033 176.139 176.300 -0.213 0.000 0.996 65 R CA 0.152 56.081 56.100 -0.286 0.000 0.847 65 R CB 1.191 31.359 30.300 -0.220 0.000 1.127 65 R HN 0.893 nan 8.270 nan 0.000 0.465 66 A N 3.395 126.075 122.820 -0.234 0.000 3.033 66 A HA 0.582 4.902 4.320 0.000 0.000 0.223 66 A C 1.194 178.721 177.584 -0.094 0.000 1.797 66 A CA 0.156 52.123 52.037 -0.118 0.000 0.856 66 A CB -0.912 18.055 19.000 -0.055 0.000 1.798 66 A HN 0.744 nan 8.150 nan 0.000 0.629 67 G N -0.414 108.368 108.800 -0.029 0.000 3.610 67 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 67 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 67 G C 0.251 175.124 174.900 -0.045 0.000 0.980 67 G CA 1.521 46.607 45.100 -0.024 0.000 0.774 67 G HN 0.810 nan 8.290 nan 0.000 1.250 93 K N 1.972 122.219 120.400 -0.255 0.000 2.378 93 K HA 0.464 4.784 4.320 0.000 0.000 0.252 93 K C -1.653 174.756 176.600 -0.317 0.000 0.931 93 K CA -0.455 55.737 56.287 -0.158 0.000 0.794 93 K CB 1.661 34.120 32.500 -0.069 0.000 1.181 93 K HN 0.193 nan 8.250 nan 0.000 0.425 94 Y N 3.137 123.427 120.300 -0.017 0.000 2.402 94 Y HA 0.365 4.915 4.550 0.000 0.000 0.325 94 Y C -0.327 175.530 175.900 -0.071 0.000 1.009 94 Y CA -0.534 57.545 58.100 -0.034 0.000 1.278 94 Y CB 1.554 39.987 38.460 -0.044 0.000 1.105 94 Y HN 0.471 nan 8.280 nan 0.000 0.476 95 M N 2.168 121.829 119.600 0.102 0.000 2.528 95 M HA 0.441 4.921 4.480 0.000 0.000 0.318 95 M C -0.935 175.500 176.300 0.225 0.000 1.195 95 M CA -0.211 55.130 55.300 0.068 0.000 1.000 95 M CB 1.255 33.841 32.600 -0.023 0.000 1.615 95 M HN 0.592 nan 8.290 nan 0.000 0.469 96 H N 2.477 121.603 119.070 0.094 0.000 2.792 96 H HA 0.377 4.933 4.556 0.000 0.000 0.298 96 H C -1.484 173.985 175.328 0.236 0.000 1.042 96 H CA -0.940 55.200 56.048 0.154 0.000 1.300 96 H CB 0.945 30.763 29.762 0.093 0.000 1.431 96 H HN 0.267 nan 8.280 nan 0.000 0.496 97 L N 3.615 125.047 121.223 0.348 0.000 2.289 97 L HA 0.229 4.570 4.340 0.000 0.000 0.285 97 L C 0.252 177.280 176.870 0.264 0.000 1.049 97 L CA -0.089 54.930 54.840 0.299 0.000 0.804 97 L CB 1.208 43.362 42.059 0.158 0.000 1.195 97 L HN 0.470 nan 8.230 nan 0.000 0.428 98 K N 3.376 123.898 120.400 0.203 0.000 2.419 98 K HA 0.466 4.786 4.320 0.000 0.000 0.244 98 K C -1.402 175.142 176.600 -0.094 0.000 1.045 98 K CA -0.415 55.736 56.287 -0.227 0.000 1.004 98 K CB 0.746 32.809 32.500 -0.728 0.000 1.376 98 K HN 0.386 nan 8.250 nan 0.000 0.460 99 V N 5.670 125.575 119.914 -0.016 0.000 2.432 99 V HA 0.288 4.408 4.120 0.000 0.000 0.275 99 V C -0.082 176.077 176.094 0.108 0.000 1.043 99 V CA -0.782 61.544 62.300 0.044 0.000 0.925 99 V CB 0.513 32.332 31.823 -0.007 0.000 0.985 99 V HN 0.561 nan 8.190 nan 0.000 0.466 100 F N 5.711 125.657 119.950 -0.005 0.000 2.377 100 F HA 0.647 5.174 4.527 0.000 0.000 0.328 100 F C 0.155 175.988 175.800 0.056 0.000 1.094 100 F CA -0.055 57.959 58.000 0.023 0.000 1.093 100 F CB 0.939 39.935 39.000 -0.008 0.000 1.214 100 F HN 0.408 nan 8.300 nan 0.000 0.518 101 K N 3.763 123.265 120.400 -1.497 0.000 2.126 101 K HA 0.581 4.901 4.320 0.000 0.000 0.245 101 K C -1.760 174.013 176.600 -1.378 0.000 1.068 101 K CA -0.780 54.889 56.287 -1.030 0.000 0.877 101 K CB 1.826 34.139 32.500 -0.312 0.000 1.406 101 K HN 0.740 nan 8.250 nan 0.000 0.490 102 L N 1.624 122.851 121.223 0.006 0.000 2.334 102 L HA 0.344 4.684 4.340 0.000 0.000 0.273 102 L C -1.754 175.120 176.870 0.007 0.000 1.013 102 L CA -1.973 52.871 54.840 0.007 0.000 0.816 102 L CB 1.716 43.796 42.059 0.035 0.000 1.278 102 L HN 0.479 nan 8.230 nan 0.000 0.431 103 P HA -0.151 nan 4.420 nan 0.000 0.218 103 P C 1.288 178.594 177.300 0.009 0.000 1.146 103 P CA 0.936 64.037 63.100 0.001 0.000 0.813 103 P CB 0.179 31.879 31.700 0.000 0.000 0.778 104 G N -1.458 107.352 108.800 0.015 0.000 2.653 104 G HA2 -0.171 3.789 3.960 0.000 0.000 0.212 104 G HA3 -0.171 3.789 3.960 0.000 0.000 0.212 104 G C 0.426 175.340 174.900 0.024 0.000 1.138 104 G CA 0.183 45.294 45.100 0.019 0.000 0.782 104 G HN 0.389 nan 8.290 nan 0.000 0.535 105 N N -0.891 117.828 118.700 0.032 0.000 4.961 105 N HA -0.092 4.648 4.740 0.000 0.000 0.125 105 N C -1.851 173.677 175.510 0.030 0.000 1.212 105 N CA -0.179 52.883 53.050 0.020 0.000 1.491 105 N CB -0.449 38.045 38.487 0.013 0.000 1.596 105 N HN 0.353 nan 8.380 nan 0.000 0.895 106 E N 1.954 122.178 120.200 0.040 0.000 2.256 106 E HA 0.239 4.589 4.350 0.000 0.000 0.268 106 E C -1.139 175.483 176.600 0.037 0.000 0.877 106 E CA -0.545 55.889 56.400 0.056 0.000 0.757 106 E CB 1.550 31.315 29.700 0.110 0.000 1.183 106 E HN 0.267 nan 8.360 nan 0.000 0.418 107 D N 2.353 122.769 120.400 0.027 0.000 2.390 107 D HA 0.031 4.671 4.640 0.000 0.000 0.236 107 D C -0.107 176.200 176.300 0.012 0.000 1.189 107 D CA 0.091 54.095 54.000 0.006 0.000 0.887 107 D CB 0.651 41.454 40.800 0.004 0.000 1.198 107 D HN 0.308 nan 8.370 nan 0.000 0.444 108 L N 2.139 123.345 121.223 -0.028 0.000 2.660 108 L HA -0.033 4.307 4.340 0.000 0.000 0.272 108 L C 0.013 176.898 176.870 0.024 0.000 1.194 108 L CA 0.426 55.242 54.840 -0.039 0.000 0.945 108 L CB -0.351 41.654 42.059 -0.091 0.000 1.212 108 L HN 0.042 nan 8.230 nan 0.000 0.490 109 V N 2.561 122.532 119.914 0.096 0.000 2.483 109 V HA 0.459 4.579 4.120 0.000 0.000 0.295 109 V C -0.082 176.084 176.094 0.120 0.000 1.035 109 V CA -1.134 61.239 62.300 0.121 0.000 0.896 109 V CB 1.707 33.629 31.823 0.165 0.000 0.986 109 V HN 0.465 nan 8.190 nan 0.000 0.447 110 L N 4.678 125.958 121.223 0.094 0.000 2.361 110 L HA 0.440 4.780 4.340 0.000 0.000 0.278 110 L C 1.241 178.176 176.870 0.108 0.000 1.113 110 L CA 1.017 55.920 54.840 0.105 0.000 0.849 110 L CB 1.256 43.387 42.059 0.121 0.000 1.155 110 L HN 0.970 nan 8.230 nan 0.000 0.452 111 T N 0.717 115.323 114.554 0.086 0.000 3.023 111 T HA 0.578 4.928 4.350 0.000 0.000 0.253 111 T C 0.573 175.298 174.700 0.041 0.000 1.038 111 T CA 0.164 62.288 62.100 0.040 0.000 0.962 111 T CB 0.250 69.111 68.868 -0.011 0.000 1.018 111 T HN 0.754 nan 8.240 nan 0.000 0.521 112 G N 0.888 109.762 108.800 0.123 0.000 2.616 112 G HA2 0.523 4.483 3.960 0.000 0.000 0.294 112 G HA3 0.523 4.483 3.960 0.000 0.000 0.294 112 G C -2.157 172.964 174.900 0.368 0.000 1.489 112 G CA -1.043 44.195 45.100 0.230 0.000 0.836 112 G HN 0.438 nan 8.290 nan 0.000 0.527 113 Y N -1.289 119.142 120.300 0.219 0.000 2.519 113 Y HA 0.811 5.361 4.550 0.000 0.000 0.336 113 Y C -0.563 175.249 175.900 -0.148 0.000 1.089 113 Y CA -1.316 56.818 58.100 0.057 0.000 1.025 113 Y CB 0.945 39.439 38.460 0.057 0.000 1.318 113 Y HN 0.661 nan 8.280 nan 0.000 0.452 114 Q N 0.401 120.155 119.800 -0.076 0.000 2.814 114 Q HA 0.305 4.645 4.340 0.000 0.000 0.283 114 Q C -1.253 174.768 176.000 0.035 0.000 1.071 114 Q CA -1.397 54.317 55.803 -0.149 0.000 0.849 114 Q CB 1.505 30.023 28.738 -0.366 0.000 1.437 114 Q HN 0.859 nan 8.270 nan 0.000 0.492 115 D N 1.278 121.687 120.400 0.015 0.000 3.137 115 D HA -0.201 4.439 4.640 0.000 0.000 0.196 115 D C -1.156 175.132 176.300 -0.021 0.000 1.270 115 D CA 1.094 55.105 54.000 0.019 0.000 0.716 115 D CB -0.170 40.644 40.800 0.023 0.000 0.891 115 D HN 0.179 nan 8.370 nan 0.000 0.396 116 K N 1.724 122.102 120.400 -0.038 0.000 2.340 116 K HA 0.478 4.798 4.320 0.000 0.000 0.244 116 K C -0.155 176.399 176.600 -0.076 0.000 0.973 116 K CA -1.093 55.111 56.287 -0.138 0.000 0.828 116 K CB 1.199 33.446 32.500 -0.422 0.000 1.226 116 K HN 0.127 nan 8.250 nan 0.000 0.437 117 N N 1.269 119.872 118.700 -0.161 0.000 2.508 117 N HA 0.038 4.779 4.740 0.000 0.000 0.285 117 N C 0.869 176.019 175.510 -0.601 0.000 1.144 117 N CA -0.529 52.366 53.050 -0.258 0.000 0.978 117 N CB 1.195 39.599 38.487 -0.137 0.000 1.180 117 N HN 0.507 nan 8.380 nan 0.000 0.484 118 K N 0.935 120.705 120.400 -1.051 0.000 2.144 118 K HA -0.239 4.081 4.320 0.000 0.000 0.209 118 K C -0.550 175.815 176.600 -0.391 0.000 1.047 118 K CA 1.598 57.252 56.287 -1.055 0.000 0.927 118 K CB -0.092 32.063 32.500 -0.575 0.000 0.716 118 K HN 0.627 nan 8.250 nan 0.000 0.454 119 D N 1.430 121.687 120.400 -0.238 0.000 2.561 119 D HA 0.042 4.682 4.640 0.000 0.000 0.232 119 D C -0.633 175.625 176.300 -0.070 0.000 1.198 119 D CA -0.029 53.904 54.000 -0.111 0.000 0.826 119 D CB 0.066 40.822 40.800 -0.074 0.000 0.992 119 D HN 0.240 nan 8.370 nan 0.000 0.490 120 D N 1.007 121.364 120.400 -0.072 0.000 2.264 120 D HA 0.097 4.737 4.640 0.000 0.000 0.249 120 D C -0.183 176.191 176.300 0.124 0.000 1.070 120 D CA -0.252 53.758 54.000 0.017 0.000 0.912 120 D CB 1.364 42.145 40.800 -0.033 0.000 1.193 120 D HN -0.193 nan 8.370 nan 0.000 0.427 121 E N 1.877 122.156 120.200 0.132 0.000 2.152 121 E HA 0.232 4.582 4.350 0.000 0.000 0.285 121 E C -0.709 175.970 176.600 0.131 0.000 1.043 121 E CA -0.377 56.084 56.400 0.101 0.000 0.839 121 E CB 0.513 30.246 29.700 0.054 0.000 1.069 121 E HN 0.398 nan 8.360 nan 0.000 0.399 122 L N 5.108 126.331 121.223 0.001 0.000 2.638 122 L HA 0.137 4.477 4.340 0.000 0.000 0.273 122 L C 0.117 176.976 176.870 -0.018 0.000 1.147 122 L CA 0.278 55.038 54.840 -0.134 0.000 0.941 122 L CB -0.326 41.654 42.059 -0.131 0.000 1.251 122 L HN 0.619 nan 8.230 nan 0.000 0.479 123 T N -0.320 114.300 114.554 0.111 0.000 2.876 123 T HA 0.494 4.844 4.350 0.000 0.000 0.289 123 T C 0.289 175.134 174.700 0.241 0.000 1.014 123 T CA -0.743 61.421 62.100 0.107 0.000 0.986 123 T CB 1.809 70.758 68.868 0.134 0.000 1.021 123 T HN 0.547 nan 8.240 nan 0.000 0.458 124 G N 2.986 111.790 108.800 0.007 0.000 2.363 124 G HA2 0.441 4.401 3.960 0.000 0.000 0.285 124 G HA3 0.441 4.401 3.960 0.000 0.000 0.285 124 G C -0.200 174.853 174.900 0.256 0.000 1.084 124 G CA -0.522 44.645 45.100 0.112 0.000 1.216 124 G HN 0.727 nan 8.290 nan 0.000 0.429 125 F N 0.000 120.140 119.950 0.317 0.000 2.286 125 F HA 0.000 4.527 4.527 0.000 0.000 0.279 125 F CA 0.000 58.092 58.000 0.153 0.000 1.383 125 F CB 0.000 39.071 39.000 0.119 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574