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 2i52_1_E DATA FIRST_RESID 0 DATA SEQUENCE SLYDPAEKYF NCTDIQRAFF EAGIKLGAIF HQYTGIPVNS ENASMAEEFI DATA SEQUENCE ERSTMIQPFV ENVRISINNV XXXXXXYSYS SLNEKMLHAE VLINYNGKKV DATA SEQUENCE LGVLNYDEGL DYPVMYAKEV L 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 0.000 174.695 174.600 0.159 0.000 1.055 0 S CA 0.000 58.294 58.200 0.156 0.000 1.107 0 S CB 0.000 63.315 63.200 0.191 0.000 0.593 1 L N 0.234 121.542 121.223 0.141 0.000 2.141 1 L HA -0.003 4.337 4.340 0.000 0.000 0.209 1 L C 2.342 179.309 176.870 0.161 0.000 1.094 1 L CA 1.714 56.629 54.840 0.125 0.000 0.763 1 L CB -0.572 41.544 42.059 0.097 0.000 0.908 1 L HN 0.847 nan 8.230 nan 0.000 0.437 2 Y N 0.518 120.870 120.300 0.087 0.000 2.200 2 Y HA -0.190 4.360 4.550 -0.000 0.000 0.290 2 Y C 0.912 176.957 175.900 0.242 0.000 1.137 2 Y CA 1.405 59.578 58.100 0.123 0.000 1.163 2 Y CB 0.293 38.811 38.460 0.097 0.000 0.988 2 Y HN 0.086 nan 8.280 nan 0.000 0.518 3 D N -0.475 120.069 120.400 0.241 0.000 2.400 3 D HA 0.255 4.895 4.640 0.000 0.000 0.272 3 D C -2.332 174.124 176.300 0.260 0.000 1.220 3 D CA -2.574 51.596 54.000 0.284 0.000 0.897 3 D CB 1.210 42.271 40.800 0.434 0.000 1.134 3 D HN -0.004 nan 8.370 nan 0.000 0.507 4 P HA -0.026 nan 4.420 nan 0.000 0.223 4 P C 0.694 178.153 177.300 0.264 0.000 1.144 4 P CA 0.712 63.925 63.100 0.188 0.000 0.783 4 P CB 0.349 32.127 31.700 0.130 0.000 0.771 5 A N -0.159 122.863 122.820 0.337 0.000 2.345 5 A HA 0.014 4.334 4.320 0.000 0.000 0.225 5 A C 1.962 179.915 177.584 0.615 0.000 1.243 5 A CA 0.012 52.352 52.037 0.504 0.000 0.875 5 A CB -0.894 18.362 19.000 0.425 0.000 0.929 5 A HN 0.288 nan 8.150 nan 0.000 0.502 6 E N 1.384 121.845 120.200 0.436 0.000 2.160 6 E HA -0.311 4.039 4.350 0.000 0.000 0.195 6 E C 1.425 178.254 176.600 0.381 0.000 0.991 6 E CA 1.719 58.361 56.400 0.403 0.000 0.810 6 E CB -0.481 29.395 29.700 0.293 0.000 0.742 6 E HN 0.584 nan 8.360 nan 0.000 0.466 7 K N -0.172 120.379 120.400 0.250 0.000 2.504 7 K HA -0.082 4.239 4.320 0.000 0.000 0.195 7 K C 1.132 177.736 176.600 0.006 0.000 1.036 7 K CA 0.991 57.332 56.287 0.091 0.000 0.984 7 K CB -0.446 32.043 32.500 -0.018 0.000 0.788 7 K HN 0.221 nan 8.250 nan 0.000 0.488 8 Y N 0.052 120.385 120.300 0.055 0.000 2.561 8 Y HA 0.174 4.724 4.550 -0.000 0.000 0.291 8 Y C -0.001 175.673 175.900 -0.376 0.000 1.141 8 Y CA 0.014 57.990 58.100 -0.206 0.000 1.303 8 Y CB 0.066 38.292 38.460 -0.391 0.000 1.015 8 Y HN -0.094 nan 8.280 nan 0.000 0.547 9 F N 0.152 120.158 119.950 0.094 0.000 2.538 9 F HA 0.294 4.821 4.527 0.000 0.000 0.325 9 F C 0.496 176.296 175.800 -0.001 0.000 1.066 9 F CA -1.129 56.874 58.000 0.006 0.000 0.946 9 F CB 1.200 40.177 39.000 -0.038 0.000 1.199 9 F HN -0.125 nan 8.300 nan 0.000 0.473 10 N N -0.507 118.292 118.700 0.166 0.000 2.184 10 N HA 0.115 4.855 4.740 0.000 0.000 0.234 10 N C -0.437 175.122 175.510 0.081 0.000 1.282 10 N CA -0.415 52.695 53.050 0.099 0.000 0.877 10 N CB -0.628 37.887 38.487 0.047 0.000 1.184 10 N HN 0.514 nan 8.380 nan 0.000 0.510 11 C N 0.324 119.685 119.300 0.102 0.000 2.480 11 C HA 0.805 5.265 4.460 0.000 0.000 0.358 11 C C 1.284 176.298 174.990 0.040 0.000 1.309 11 C CA -0.640 58.411 59.018 0.055 0.000 2.465 11 C CB 0.227 27.995 27.740 0.046 0.000 2.379 11 C HN 0.479 nan 8.230 nan 0.000 0.642 12 T N -0.855 113.720 114.554 0.035 0.000 2.813 12 T HA 0.187 4.537 4.350 0.000 0.000 0.297 12 T C 0.587 175.315 174.700 0.047 0.000 1.036 12 T CA 0.149 62.277 62.100 0.046 0.000 1.044 12 T CB 0.459 69.357 68.868 0.049 0.000 0.993 12 T HN 0.721 nan 8.240 nan 0.000 0.535 13 D N 0.121 120.574 120.400 0.088 0.000 2.178 13 D HA -0.056 4.584 4.640 0.000 0.000 0.201 13 D C 1.723 178.095 176.300 0.121 0.000 0.980 13 D CA 0.642 54.736 54.000 0.156 0.000 0.842 13 D CB -0.272 40.637 40.800 0.182 0.000 0.948 13 D HN 0.537 nan 8.370 nan 0.000 0.472 14 I N 0.716 121.355 120.570 0.115 0.000 2.439 14 I HA -0.190 3.980 4.170 0.000 0.000 0.251 14 I C 2.005 178.273 176.117 0.251 0.000 1.139 14 I CA 1.214 62.613 61.300 0.165 0.000 1.438 14 I CB -0.068 38.044 38.000 0.188 0.000 1.085 14 I HN -0.090 nan 8.210 nan 0.000 0.427 15 Q N -0.304 119.595 119.800 0.165 0.000 2.084 15 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 15 Q C 2.319 178.393 176.000 0.123 0.000 0.978 15 Q CA 1.590 57.486 55.803 0.155 0.000 0.844 15 Q CB -0.258 28.519 28.738 0.064 0.000 0.898 15 Q HN 0.284 nan 8.270 nan 0.000 0.426 16 R N 1.031 121.503 120.500 -0.046 0.000 2.081 16 R HA -0.120 4.220 4.340 0.000 0.000 0.235 16 R C 1.952 178.165 176.300 -0.145 0.000 1.131 16 R CA 1.768 57.709 56.100 -0.265 0.000 0.960 16 R CB -0.814 28.991 30.300 -0.825 0.000 0.856 16 R HN 0.253 nan 8.270 nan 0.000 0.436 17 A N -0.571 122.204 122.820 -0.075 0.000 1.908 17 A HA -0.117 4.204 4.320 0.000 0.000 0.218 17 A C 2.158 179.709 177.584 -0.055 0.000 1.181 17 A CA 1.508 53.510 52.037 -0.060 0.000 0.627 17 A CB -0.819 18.146 19.000 -0.059 0.000 0.818 17 A HN 0.393 nan 8.150 nan 0.000 0.445 18 F N -1.508 118.462 119.950 0.035 0.000 2.134 18 F HA -0.098 4.429 4.527 0.000 0.000 0.299 18 F C 2.001 177.854 175.800 0.087 0.000 1.097 18 F CA 1.638 59.671 58.000 0.056 0.000 1.264 18 F CB -0.546 38.493 39.000 0.065 0.000 1.001 18 F HN 0.369 nan 8.300 nan 0.000 0.479 19 F N 1.307 121.339 119.950 0.136 0.000 2.102 19 F HA -0.173 4.354 4.527 0.000 0.000 0.298 19 F C 2.344 178.175 175.800 0.051 0.000 1.105 19 F CA 1.613 59.664 58.000 0.085 0.000 1.239 19 F CB -0.493 38.548 39.000 0.067 0.000 0.991 19 F HN -0.133 nan 8.300 nan 0.000 0.474 20 E N 0.596 120.744 120.200 -0.086 0.000 2.106 20 E HA -0.152 4.198 4.350 0.000 0.000 0.192 20 E C 2.423 178.951 176.600 -0.119 0.000 0.984 20 E CA 1.094 57.403 56.400 -0.153 0.000 0.806 20 E CB -0.829 28.869 29.700 -0.004 0.000 0.750 20 E HN 0.497 nan 8.360 nan 0.000 0.458 21 A N 1.240 124.013 122.820 -0.078 0.000 1.902 21 A HA -0.072 4.248 4.320 0.000 0.000 0.217 21 A C 2.495 180.038 177.584 -0.068 0.000 1.181 21 A CA 1.854 53.844 52.037 -0.078 0.000 0.623 21 A CB -1.068 17.867 19.000 -0.109 0.000 0.818 21 A HN 0.332 nan 8.150 nan 0.000 0.443 22 G N 0.217 108.985 108.800 -0.053 0.000 2.446 22 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 22 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 22 G C 1.533 176.370 174.900 -0.105 0.000 1.168 22 G CA 1.169 46.240 45.100 -0.049 0.000 0.771 22 G HN 0.481 nan 8.290 nan 0.000 0.551 23 I N 0.223 120.658 120.570 -0.225 0.000 2.163 23 I HA -0.189 3.981 4.170 0.000 0.000 0.243 23 I C 2.825 178.885 176.117 -0.094 0.000 1.085 23 I CA 1.409 62.584 61.300 -0.209 0.000 1.347 23 I CB -0.153 37.660 38.000 -0.313 0.000 1.044 23 I HN 0.043 nan 8.210 nan 0.000 0.408 24 K N 0.835 121.187 120.400 -0.080 0.000 2.057 24 K HA -0.070 4.250 4.320 0.000 0.000 0.207 24 K C 1.960 178.560 176.600 -0.000 0.000 1.049 24 K CA 1.275 57.541 56.287 -0.035 0.000 0.931 24 K CB -0.438 32.038 32.500 -0.040 0.000 0.714 24 K HN 0.242 nan 8.250 nan 0.000 0.440 25 L N -0.725 120.491 121.223 -0.012 0.000 2.027 25 L HA -0.086 4.254 4.340 0.000 0.000 0.206 25 L C 2.387 179.308 176.870 0.085 0.000 1.074 25 L CA 1.528 56.377 54.840 0.016 0.000 0.745 25 L CB -1.004 41.040 42.059 -0.025 0.000 0.898 25 L HN 0.350 nan 8.230 nan 0.000 0.433 26 G N -0.167 108.679 108.800 0.077 0.000 2.446 26 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 26 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 26 G C 1.780 176.819 174.900 0.233 0.000 1.168 26 G CA 0.945 46.147 45.100 0.170 0.000 0.771 26 G HN 0.467 nan 8.290 nan 0.000 0.551 27 A N 0.697 123.584 122.820 0.111 0.000 1.877 27 A HA 0.017 4.337 4.320 0.000 0.000 0.216 27 A C 2.437 180.084 177.584 0.106 0.000 1.186 27 A CA 1.440 53.526 52.037 0.081 0.000 0.620 27 A CB -0.403 18.610 19.000 0.023 0.000 0.822 27 A HN 0.380 nan 8.150 nan 0.000 0.443 28 I N -2.041 118.624 120.570 0.157 0.000 2.179 28 I HA -0.233 3.938 4.170 0.000 0.000 0.242 28 I C 2.354 178.604 176.117 0.222 0.000 1.088 28 I CA 1.651 63.108 61.300 0.263 0.000 1.357 28 I CB -0.330 37.788 38.000 0.198 0.000 1.051 28 I HN 0.450 nan 8.210 nan 0.000 0.409 29 F N 1.164 121.132 119.950 0.029 0.000 2.095 29 F HA -0.280 4.247 4.527 0.000 0.000 0.298 29 F C 2.669 178.354 175.800 -0.192 0.000 1.104 29 F CA 1.893 59.836 58.000 -0.094 0.000 1.232 29 F CB -0.344 38.548 39.000 -0.180 0.000 0.987 29 F HN 0.138 nan 8.300 nan 0.000 0.475 30 H N -1.407 117.710 119.070 0.077 0.000 2.535 30 H HA -0.021 4.535 4.556 0.000 0.000 0.273 30 H C 1.830 177.066 175.328 -0.154 0.000 0.983 30 H CA 1.117 57.141 56.048 -0.040 0.000 1.238 30 H CB 0.072 29.871 29.762 0.062 0.000 1.412 30 H HN 0.344 nan 8.280 nan 0.000 0.562 31 Q N 0.163 119.874 119.800 -0.148 0.000 2.165 31 Q HA -0.053 4.287 4.340 0.000 0.000 0.197 31 Q C 1.040 176.737 176.000 -0.505 0.000 0.952 31 Q CA 1.197 56.748 55.803 -0.419 0.000 0.848 31 Q CB 0.148 28.444 28.738 -0.737 0.000 0.931 31 Q HN 0.352 nan 8.270 nan 0.000 0.470 32 Y N -0.176 120.082 120.300 -0.071 0.000 2.507 32 Y HA 0.228 4.778 4.550 0.000 0.000 0.263 32 Y C 0.599 176.425 175.900 -0.122 0.000 1.093 32 Y CA 0.373 58.434 58.100 -0.064 0.000 1.285 32 Y CB -0.256 38.184 38.460 -0.034 0.000 1.115 32 Y HN -0.041 nan 8.280 nan 0.000 0.533 33 T N -1.258 113.210 114.554 -0.143 0.000 2.946 33 T HA 0.357 4.707 4.350 0.000 0.000 0.311 33 T C 1.502 176.121 174.700 -0.135 0.000 1.063 33 T CA 0.615 62.577 62.100 -0.230 0.000 1.139 33 T CB 0.900 69.457 68.868 -0.517 0.000 0.994 33 T HN 0.673 nan 8.240 nan 0.000 0.547 34 G N 2.501 111.247 108.800 -0.089 0.000 2.232 34 G HA2 -0.231 3.729 3.960 0.000 0.000 0.226 34 G HA3 -0.231 3.729 3.960 0.000 0.000 0.226 34 G C 0.241 175.146 174.900 0.008 0.000 0.996 34 G CA -0.219 44.854 45.100 -0.046 0.000 0.626 34 G HN 1.390 nan 8.290 nan 0.000 0.509 35 I N 0.350 120.940 120.570 0.034 0.000 2.692 35 I HA 0.542 4.712 4.170 0.000 0.000 0.284 35 I C -2.107 174.063 176.117 0.087 0.000 1.159 35 I CA -1.996 59.345 61.300 0.068 0.000 1.423 35 I CB 0.614 38.678 38.000 0.107 0.000 1.380 35 I HN -0.079 nan 8.210 nan 0.000 0.580 36 P HA 0.183 nan 4.420 nan 0.000 0.271 36 P C -0.671 176.722 177.300 0.154 0.000 1.226 36 P CA -0.101 63.123 63.100 0.206 0.000 0.765 36 P CB 1.095 32.815 31.700 0.033 0.000 0.835 37 V N 0.766 120.805 119.914 0.208 0.000 2.841 37 V HA 0.832 4.952 4.120 0.000 0.000 0.310 37 V C -0.597 175.586 176.094 0.149 0.000 1.090 37 V CA -0.839 61.536 62.300 0.126 0.000 0.930 37 V CB 2.084 33.948 31.823 0.069 0.000 1.014 37 V HN 0.683 nan 8.190 nan 0.000 0.425 38 N N 1.621 120.384 118.700 0.105 0.000 3.418 38 N HA 0.380 5.120 4.740 0.000 0.000 0.316 38 N C 0.988 176.529 175.510 0.050 0.000 1.601 38 N CA -0.071 53.032 53.050 0.088 0.000 0.805 38 N CB 0.794 39.354 38.487 0.121 0.000 1.873 38 N HN 0.773 nan 8.380 nan 0.000 0.615 39 S N -0.950 114.774 115.700 0.041 0.000 2.419 39 S HA -0.136 4.334 4.470 0.000 0.000 0.233 39 S C 1.083 175.695 174.600 0.020 0.000 1.016 39 S CA 1.192 59.407 58.200 0.026 0.000 0.974 39 S CB -0.659 62.554 63.200 0.021 0.000 0.786 39 S HN 0.605 nan 8.310 nan 0.000 0.492 40 E N 2.321 122.534 120.200 0.021 0.000 2.077 40 E HA -0.126 4.224 4.350 0.000 0.000 0.193 40 E C 1.514 178.118 176.600 0.007 0.000 0.989 40 E CA 1.313 57.719 56.400 0.011 0.000 0.800 40 E CB -0.208 29.496 29.700 0.007 0.000 0.746 40 E HN 0.853 nan 8.360 nan 0.000 0.452 41 N N -0.334 118.373 118.700 0.011 0.000 2.177 41 N HA 0.155 4.895 4.740 0.000 0.000 0.218 41 N C 1.077 176.596 175.510 0.015 0.000 1.182 41 N CA 0.569 53.623 53.050 0.007 0.000 0.882 41 N CB 0.431 38.917 38.487 -0.003 0.000 1.052 41 N HN 0.012 nan 8.380 nan 0.000 0.519 42 A N 1.224 124.055 122.820 0.018 0.000 1.858 42 A HA -0.083 4.237 4.320 0.000 0.000 0.216 42 A C 2.316 179.908 177.584 0.014 0.000 1.190 42 A CA 1.909 53.957 52.037 0.019 0.000 0.617 42 A CB -0.948 18.063 19.000 0.018 0.000 0.827 42 A HN 0.346 nan 8.150 nan 0.000 0.443 43 S N -0.647 115.060 115.700 0.011 0.000 2.368 43 S HA -0.178 4.292 4.470 0.000 0.000 0.225 43 S C 2.034 176.643 174.600 0.015 0.000 1.030 43 S CA 1.554 59.760 58.200 0.010 0.000 0.999 43 S CB -0.374 62.831 63.200 0.008 0.000 0.844 43 S HN 0.550 nan 8.310 nan 0.000 0.459 44 M N 1.973 121.583 119.600 0.017 0.000 2.108 44 M HA -0.116 4.364 4.480 0.000 0.000 0.261 44 M C 2.207 178.537 176.300 0.050 0.000 1.066 44 M CA 1.920 57.235 55.300 0.025 0.000 1.107 44 M CB -1.139 31.465 32.600 0.007 0.000 1.356 44 M HN 0.341 nan 8.290 nan 0.000 0.406 45 A N 0.196 123.039 122.820 0.039 0.000 1.877 45 A HA -0.199 4.121 4.320 0.000 0.000 0.216 45 A C 1.871 179.466 177.584 0.017 0.000 1.186 45 A CA 1.912 53.981 52.037 0.053 0.000 0.620 45 A CB -0.805 18.216 19.000 0.035 0.000 0.822 45 A HN 0.682 nan 8.150 nan 0.000 0.443 46 E N -0.172 120.025 120.200 -0.005 0.000 2.070 46 E HA -0.245 4.105 4.350 0.000 0.000 0.197 46 E C 2.009 178.582 176.600 -0.045 0.000 1.004 46 E CA 1.592 57.972 56.400 -0.035 0.000 0.805 46 E CB -0.255 29.437 29.700 -0.013 0.000 0.744 46 E HN 0.743 nan 8.360 nan 0.000 0.451 47 E N -0.022 120.177 120.200 -0.001 0.000 2.110 47 E HA -0.182 4.168 4.350 0.000 0.000 0.193 47 E C 1.854 178.462 176.600 0.014 0.000 0.988 47 E CA 0.793 57.197 56.400 0.006 0.000 0.804 47 E CB -0.153 29.566 29.700 0.032 0.000 0.745 47 E HN 0.180 nan 8.360 nan 0.000 0.458 48 F N 1.353 121.250 119.950 -0.088 0.000 2.146 48 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 48 F C 1.922 177.625 175.800 -0.162 0.000 1.096 48 F CA 1.146 59.090 58.000 -0.093 0.000 1.275 48 F CB -0.139 38.819 39.000 -0.070 0.000 1.008 48 F HN -0.101 nan 8.300 nan 0.000 0.480 49 I N 0.248 120.551 120.570 -0.444 0.000 2.226 49 I HA -0.288 3.883 4.170 0.000 0.000 0.245 49 I C 2.235 178.093 176.117 -0.432 0.000 1.100 49 I CA 1.648 62.532 61.300 -0.693 0.000 1.374 49 I CB -0.621 36.934 38.000 -0.743 0.000 1.057 49 I HN 0.194 nan 8.210 nan 0.000 0.413 50 E N 0.694 120.735 120.200 -0.266 0.000 2.031 50 E HA -0.211 4.139 4.350 0.000 0.000 0.193 50 E C 2.390 178.884 176.600 -0.176 0.000 0.994 50 E CA 1.121 57.419 56.400 -0.170 0.000 0.800 50 E CB -0.107 29.534 29.700 -0.099 0.000 0.752 50 E HN 0.410 nan 8.360 nan 0.000 0.447 51 R N 0.356 120.740 120.500 -0.194 0.000 2.092 51 R HA -0.028 4.312 4.340 0.000 0.000 0.231 51 R C 2.486 178.656 176.300 -0.216 0.000 1.119 51 R CA 1.212 57.218 56.100 -0.156 0.000 0.970 51 R CB -0.141 30.110 30.300 -0.082 0.000 0.864 51 R HN 0.052 nan 8.270 nan 0.000 0.440 52 S N 0.069 115.527 115.700 -0.403 0.000 2.406 52 S HA -0.064 4.406 4.470 0.000 0.000 0.228 52 S C 1.879 176.364 174.600 -0.192 0.000 1.020 52 S CA 1.435 59.417 58.200 -0.364 0.000 0.965 52 S CB -0.052 62.763 63.200 -0.641 0.000 0.798 52 S HN 0.356 nan 8.310 nan 0.000 0.488 53 T N 2.441 116.886 114.554 -0.181 0.000 2.857 53 T HA 0.082 4.432 4.350 0.000 0.000 0.266 53 T C 1.742 176.388 174.700 -0.090 0.000 1.048 53 T CA 0.802 62.841 62.100 -0.101 0.000 1.139 53 T CB -0.205 68.610 68.868 -0.089 0.000 0.874 53 T HN 0.206 nan 8.240 nan 0.000 0.455 54 M N 1.569 121.110 119.600 -0.098 0.000 2.358 54 M HA 0.060 4.540 4.480 0.000 0.000 0.264 54 M C 2.224 178.482 176.300 -0.070 0.000 1.064 54 M CA 1.035 56.291 55.300 -0.073 0.000 1.093 54 M CB -1.020 31.541 32.600 -0.064 0.000 1.401 54 M HN 0.453 nan 8.290 nan 0.000 0.440 55 I N -1.984 118.538 120.570 -0.079 0.000 3.291 55 I HA -0.055 4.115 4.170 0.000 0.000 0.279 55 I C 0.556 176.617 176.117 -0.093 0.000 1.294 55 I CA 0.068 61.325 61.300 -0.073 0.000 1.428 55 I CB -0.211 37.754 38.000 -0.058 0.000 1.070 55 I HN 0.153 nan 8.210 nan 0.000 0.478 56 Q N 2.171 121.910 119.800 -0.101 0.000 2.317 56 Q HA 0.385 4.725 4.340 0.000 0.000 0.229 56 Q C -2.274 173.602 176.000 -0.207 0.000 0.984 56 Q CA -2.062 53.663 55.803 -0.131 0.000 0.911 56 Q CB -0.024 28.657 28.738 -0.096 0.000 1.217 56 Q HN 0.106 nan 8.270 nan 0.000 0.501 57 P HA -0.021 nan 4.420 nan 0.000 0.268 57 P C -0.961 175.982 177.300 -0.594 0.000 1.204 57 P CA 0.166 62.815 63.100 -0.752 0.000 0.768 57 P CB 0.127 31.181 31.700 -1.077 0.000 0.842 58 F N -0.490 119.430 119.950 -0.050 0.000 2.840 58 F HA -0.189 4.338 4.527 0.000 0.000 0.310 58 F C 0.162 175.967 175.800 0.008 0.000 0.688 58 F CA -0.065 57.940 58.000 0.008 0.000 1.286 58 F CB -2.595 36.439 39.000 0.058 0.000 1.612 58 F HN 0.030 nan 8.300 nan 0.000 0.335 59 V N 1.385 121.339 119.914 0.066 0.000 2.408 59 V HA 0.152 4.272 4.120 0.000 0.000 0.267 59 V C 1.273 177.385 176.094 0.030 0.000 1.047 59 V CA 0.438 62.757 62.300 0.032 0.000 0.937 59 V CB 1.556 33.368 31.823 -0.020 0.000 0.999 59 V HN 0.393 nan 8.190 nan 0.000 0.472 60 E N 4.356 124.576 120.200 0.034 0.000 2.201 60 E HA 0.090 4.440 4.350 0.000 0.000 0.193 60 E C 0.710 177.313 176.600 0.005 0.000 0.957 60 E CA 0.219 56.636 56.400 0.027 0.000 0.858 60 E CB 0.424 30.144 29.700 0.033 0.000 0.816 60 E HN 0.769 nan 8.360 nan 0.000 0.475 61 N N -0.536 118.161 118.700 -0.006 0.000 2.405 61 N HA 0.257 4.997 4.740 0.000 0.000 0.274 61 N C -1.953 173.541 175.510 -0.026 0.000 1.170 61 N CA -0.402 52.639 53.050 -0.015 0.000 0.848 61 N CB 2.425 40.906 38.487 -0.010 0.000 1.629 61 N HN -0.135 nan 8.380 nan 0.000 0.481 62 V N 2.373 122.268 119.914 -0.032 0.000 2.733 62 V HA 0.565 4.685 4.120 0.000 0.000 0.306 62 V C -0.752 175.323 176.094 -0.031 0.000 1.084 62 V CA -0.688 61.587 62.300 -0.041 0.000 0.905 62 V CB 2.002 33.788 31.823 -0.062 0.000 1.010 62 V HN 0.593 nan 8.190 nan 0.000 0.424 63 R N 4.659 125.148 120.500 -0.019 0.000 2.476 63 R HA 0.683 5.023 4.340 0.000 0.000 0.305 63 R C -1.476 174.835 176.300 0.019 0.000 0.965 63 R CA -0.733 55.370 56.100 0.005 0.000 0.867 63 R CB 2.214 32.533 30.300 0.031 0.000 1.176 63 R HN 0.460 nan 8.270 nan 0.000 0.447 64 I N 1.678 122.252 120.570 0.006 0.000 2.404 64 I HA 0.332 4.502 4.170 0.000 0.000 0.293 64 I C -0.026 176.120 176.117 0.049 0.000 0.992 64 I CA -0.471 60.838 61.300 0.015 0.000 1.149 64 I CB 1.937 39.903 38.000 -0.057 0.000 1.315 64 I HN 0.508 nan 8.210 nan 0.000 0.446 65 S N 6.721 122.485 115.700 0.106 0.000 2.561 65 S HA 0.627 5.097 4.470 0.000 0.000 0.303 65 S C -0.286 174.359 174.600 0.076 0.000 1.110 65 S CA -0.447 57.799 58.200 0.078 0.000 1.034 65 S CB 1.618 64.849 63.200 0.052 0.000 1.010 65 S HN 0.348 nan 8.310 nan 0.000 0.482 66 I N 3.910 124.502 120.570 0.038 0.000 2.328 66 I HA 0.309 4.479 4.170 0.000 0.000 0.287 66 I C -0.220 175.910 176.117 0.021 0.000 1.012 66 I CA -0.432 60.887 61.300 0.032 0.000 1.195 66 I CB 0.972 38.983 38.000 0.019 0.000 1.350 66 I HN 0.551 nan 8.210 nan 0.000 0.464 67 N N 5.470 124.185 118.700 0.024 0.000 2.472 67 N HA 0.370 5.110 4.740 0.000 0.000 0.289 67 N C -0.341 175.170 175.510 0.002 0.000 1.156 67 N CA -0.746 52.311 53.050 0.012 0.000 0.940 67 N CB 0.567 39.064 38.487 0.018 0.000 1.200 67 N HN 0.456 nan 8.380 nan 0.000 0.511 68 N N -0.812 117.887 118.700 -0.001 0.000 2.738 68 N HA -0.142 4.598 4.740 0.000 0.000 0.249 68 N C -0.391 175.113 175.510 -0.010 0.000 1.047 68 N CA 0.554 53.600 53.050 -0.008 0.000 0.707 68 N CB -1.840 36.636 38.487 -0.017 0.000 0.937 68 N HN 0.375 nan 8.380 nan 0.000 0.545 77 S N 0.496 116.351 115.700 0.258 0.000 2.573 77 S HA 0.423 4.893 4.470 0.000 0.000 0.244 77 S C -0.647 174.111 174.600 0.264 0.000 0.984 77 S CA -0.165 58.145 58.200 0.184 0.000 1.001 77 S CB -0.650 62.623 63.200 0.122 0.000 0.788 77 S HN 0.649 nan 8.310 nan 0.000 0.456 78 Y N -1.278 119.070 120.300 0.080 0.000 2.689 78 Y HA 0.775 5.325 4.550 0.000 0.000 0.333 78 Y C -1.016 174.900 175.900 0.026 0.000 1.208 78 Y CA -0.835 57.290 58.100 0.041 0.000 1.055 78 Y CB 0.630 39.109 38.460 0.032 0.000 1.304 78 Y HN 0.189 nan 8.280 nan 0.000 0.455 79 S N 0.315 115.844 115.700 -0.284 0.000 2.651 79 S HA 0.685 5.155 4.470 0.000 0.000 0.279 79 S C -1.413 173.097 174.600 -0.149 0.000 1.148 79 S CA -0.979 56.967 58.200 -0.424 0.000 0.837 79 S CB 1.442 64.506 63.200 -0.227 0.000 1.138 79 S HN 0.799 nan 8.310 nan 0.000 0.478 80 S N 1.243 116.851 115.700 -0.153 0.000 2.548 80 S HA 0.335 4.805 4.470 0.000 0.000 0.277 80 S C -0.081 174.490 174.600 -0.047 0.000 1.315 80 S CA -0.557 57.624 58.200 -0.032 0.000 1.050 80 S CB 0.224 63.393 63.200 -0.052 0.000 0.918 80 S HN 0.697 nan 8.310 nan 0.000 0.497 81 L N 4.964 126.176 121.223 -0.019 0.000 2.562 81 L HA 0.165 4.505 4.340 0.000 0.000 0.271 81 L C 0.134 176.949 176.870 -0.092 0.000 1.167 81 L CA 0.243 55.060 54.840 -0.038 0.000 0.917 81 L CB -0.770 41.284 42.059 -0.008 0.000 1.187 81 L HN 0.764 nan 8.230 nan 0.000 0.482 82 N N 1.930 120.568 118.700 -0.102 0.000 2.525 82 N HA 0.256 4.996 4.740 0.000 0.000 0.288 82 N C 0.461 175.893 175.510 -0.131 0.000 1.242 82 N CA -0.118 52.851 53.050 -0.135 0.000 0.905 82 N CB 0.306 38.717 38.487 -0.127 0.000 1.258 82 N HN 0.601 nan 8.380 nan 0.000 0.551 83 E N -0.281 119.853 120.200 -0.110 0.000 2.204 83 E HA -0.202 4.148 4.350 0.000 0.000 0.195 83 E C 0.667 177.230 176.600 -0.063 0.000 0.990 83 E CA 1.019 57.454 56.400 0.059 0.000 0.821 83 E CB -0.232 29.624 29.700 0.260 0.000 0.750 83 E HN 0.584 nan 8.360 nan 0.000 0.477 84 K N -0.052 120.136 120.400 -0.354 0.000 2.296 84 K HA 0.074 4.394 4.320 0.000 0.000 0.200 84 K C 1.968 178.482 176.600 -0.143 0.000 1.048 84 K CA 1.009 56.968 56.287 -0.546 0.000 0.966 84 K CB 0.044 32.165 32.500 -0.632 0.000 0.754 84 K HN 0.248 nan 8.250 nan 0.000 0.466 85 M N 0.319 119.871 119.600 -0.079 0.000 2.466 85 M HA 0.040 4.520 4.480 0.000 0.000 0.265 85 M C 0.340 176.667 176.300 0.045 0.000 1.122 85 M CA 0.176 55.467 55.300 -0.016 0.000 1.157 85 M CB 0.248 32.827 32.600 -0.034 0.000 1.352 85 M HN 0.002 nan 8.290 nan 0.000 0.464 86 L N 1.107 122.367 121.223 0.061 0.000 2.281 86 L HA 0.268 4.608 4.340 0.000 0.000 0.285 86 L C -0.704 176.263 176.870 0.163 0.000 1.074 86 L CA 0.024 54.919 54.840 0.091 0.000 0.817 86 L CB 0.135 42.225 42.059 0.053 0.000 1.168 86 L HN 0.082 nan 8.230 nan 0.000 0.434 87 H N 4.334 123.437 119.070 0.055 0.000 2.529 87 H HA 0.830 5.386 4.556 -0.000 0.000 0.348 87 H C -1.220 174.124 175.328 0.027 0.000 1.079 87 H CA -0.194 55.888 56.048 0.057 0.000 1.198 87 H CB 1.545 31.339 29.762 0.054 0.000 1.521 87 H HN 0.850 nan 8.280 nan 0.000 0.514 88 A N 4.328 126.932 122.820 -0.359 0.000 2.414 88 A HA 0.521 4.841 4.320 0.000 0.000 0.306 88 A C -1.178 176.228 177.584 -0.298 0.000 1.054 88 A CA -0.834 51.080 52.037 -0.204 0.000 0.724 88 A CB 1.501 20.439 19.000 -0.102 0.000 1.267 88 A HN 0.835 nan 8.150 nan 0.000 0.418 89 E N 1.077 121.197 120.200 -0.133 0.000 2.244 89 E HA 0.505 4.855 4.350 0.000 0.000 0.260 89 E C -1.549 175.000 176.600 -0.084 0.000 0.884 89 E CA -0.644 55.686 56.400 -0.116 0.000 0.777 89 E CB 2.359 32.044 29.700 -0.025 0.000 1.197 89 E HN 0.321 nan 8.360 nan 0.000 0.416 90 V N 3.857 123.710 119.914 -0.102 0.000 2.407 90 V HA 0.242 4.362 4.120 0.000 0.000 0.291 90 V C -0.681 175.368 176.094 -0.074 0.000 1.018 90 V CA -0.828 61.427 62.300 -0.076 0.000 0.842 90 V CB 1.523 33.303 31.823 -0.072 0.000 0.996 90 V HN 0.529 nan 8.190 nan 0.000 0.426 91 L N 6.893 128.085 121.223 -0.050 0.000 2.260 91 L HA 0.542 4.882 4.340 0.000 0.000 0.289 91 L C -0.389 176.469 176.870 -0.021 0.000 1.057 91 L CA 0.277 55.091 54.840 -0.043 0.000 0.811 91 L CB 0.556 42.599 42.059 -0.027 0.000 1.184 91 L HN 0.392 nan 8.230 nan 0.000 0.429 92 I N 4.983 125.535 120.570 -0.030 0.000 2.385 92 I HA 0.338 4.508 4.170 0.000 0.000 0.294 92 I C -0.085 176.053 176.117 0.035 0.000 0.988 92 I CA -0.296 61.015 61.300 0.018 0.000 1.265 92 I CB 1.331 39.323 38.000 -0.013 0.000 1.388 92 I HN 0.628 nan 8.210 nan 0.000 0.480 93 N N 6.333 125.099 118.700 0.111 0.000 2.540 93 N HA 0.153 4.893 4.740 0.000 0.000 0.275 93 N C -1.807 173.818 175.510 0.192 0.000 1.053 93 N CA -0.376 52.740 53.050 0.111 0.000 0.876 93 N CB 1.046 39.588 38.487 0.091 0.000 1.284 93 N HN 0.428 nan 8.380 nan 0.000 0.518 94 Y N 4.110 124.396 120.300 -0.024 0.000 2.356 94 Y HA 0.305 4.855 4.550 0.000 0.000 0.334 94 Y C 0.106 175.985 175.900 -0.035 0.000 0.958 94 Y CA -0.311 57.722 58.100 -0.112 0.000 1.196 94 Y CB 0.494 38.719 38.460 -0.391 0.000 1.137 94 Y HN 0.541 nan 8.280 nan 0.000 0.485 95 N N 4.238 122.677 118.700 -0.436 0.000 2.727 95 N HA -0.205 4.535 4.740 0.000 0.000 0.249 95 N C 0.932 176.346 175.510 -0.160 0.000 1.048 95 N CA 1.627 54.453 53.050 -0.374 0.000 0.714 95 N CB -1.235 37.008 38.487 -0.407 0.000 0.959 95 N HN 1.263 nan 8.380 nan 0.000 0.544 96 G N -2.023 106.716 108.800 -0.102 0.000 2.205 96 G HA2 -0.364 3.596 3.960 0.000 0.000 0.261 96 G HA3 -0.364 3.596 3.960 0.000 0.000 0.261 96 G C -0.031 174.859 174.900 -0.018 0.000 0.980 96 G CA 0.766 45.834 45.100 -0.053 0.000 0.632 96 G HN 0.352 nan 8.290 nan 0.000 0.533 97 K N 1.094 121.494 120.400 0.001 0.000 2.258 97 K HA 0.510 4.830 4.320 0.000 0.000 0.284 97 K C 0.189 176.791 176.600 0.003 0.000 1.051 97 K CA -0.072 56.226 56.287 0.018 0.000 0.923 97 K CB 1.379 33.911 32.500 0.052 0.000 1.046 97 K HN 0.381 nan 8.250 nan 0.000 0.474 98 K N 1.534 121.919 120.400 -0.025 0.000 2.292 98 K HA 0.495 4.815 4.320 0.000 0.000 0.257 98 K C -0.827 175.697 176.600 -0.126 0.000 0.940 98 K CA -0.789 55.468 56.287 -0.051 0.000 0.811 98 K CB 2.007 34.490 32.500 -0.028 0.000 1.120 98 K HN 0.139 nan 8.250 nan 0.000 0.428 99 V N 3.894 123.697 119.914 -0.185 0.000 2.577 99 V HA 0.278 4.398 4.120 0.000 0.000 0.303 99 V C -1.144 174.821 176.094 -0.216 0.000 1.042 99 V CA -0.945 61.159 62.300 -0.326 0.000 0.872 99 V CB 1.781 33.208 31.823 -0.660 0.000 0.998 99 V HN 0.570 nan 8.190 nan 0.000 0.423 100 L N 4.876 125.994 121.223 -0.176 0.000 2.255 100 L HA 0.785 5.125 4.340 0.000 0.000 0.289 100 L C 0.649 177.410 176.870 -0.181 0.000 1.046 100 L CA 0.449 55.208 54.840 -0.136 0.000 0.816 100 L CB 0.793 42.803 42.059 -0.082 0.000 1.197 100 L HN 0.733 nan 8.230 nan 0.000 0.427 101 G N 4.719 113.407 108.800 -0.187 0.000 2.338 101 G HA2 0.561 4.521 3.960 0.000 0.000 0.298 101 G HA3 0.561 4.521 3.960 0.000 0.000 0.298 101 G C -1.257 173.460 174.900 -0.305 0.000 1.140 101 G CA -0.360 44.607 45.100 -0.221 0.000 0.860 101 G HN 0.473 nan 8.290 nan 0.000 0.470 102 V N 3.136 122.741 119.914 -0.514 0.000 2.588 102 V HA 0.427 4.547 4.120 0.000 0.000 0.304 102 V C -0.585 175.230 176.094 -0.466 0.000 1.042 102 V CA -0.856 61.086 62.300 -0.596 0.000 0.877 102 V CB 1.682 32.977 31.823 -0.880 0.000 0.996 102 V HN 0.722 nan 8.190 nan 0.000 0.425 103 L N 4.643 125.660 121.223 -0.342 0.000 2.287 103 L HA 0.757 5.097 4.340 0.000 0.000 0.287 103 L C -0.643 176.117 176.870 -0.182 0.000 1.022 103 L CA 0.282 55.014 54.840 -0.180 0.000 0.814 103 L CB 1.138 43.144 42.059 -0.088 0.000 1.217 103 L HN 0.772 nan 8.230 nan 0.000 0.420 104 N N 3.157 121.885 118.700 0.047 0.000 2.455 104 N HA 0.231 4.971 4.740 0.000 0.000 0.285 104 N C -1.856 173.785 175.510 0.219 0.000 1.080 104 N CA -0.478 52.701 53.050 0.216 0.000 0.932 104 N CB 0.955 39.649 38.487 0.346 0.000 1.610 104 N HN 0.501 nan 8.380 nan 0.000 0.493 105 Y N 2.394 122.774 120.300 0.133 0.000 2.569 105 Y HA 0.138 4.688 4.550 0.000 0.000 0.332 105 Y C -0.053 175.910 175.900 0.105 0.000 1.120 105 Y CA 0.369 58.526 58.100 0.095 0.000 1.416 105 Y CB 0.456 38.965 38.460 0.082 0.000 1.210 105 Y HN 0.433 nan 8.280 nan 0.000 0.528 106 D N 6.199 126.388 120.400 -0.351 0.000 2.396 106 D HA 0.044 4.684 4.640 0.000 0.000 0.225 106 D C 0.423 176.536 176.300 -0.312 0.000 1.121 106 D CA -0.040 53.837 54.000 -0.205 0.000 0.853 106 D CB 0.874 41.597 40.800 -0.129 0.000 1.043 106 D HN 0.709 nan 8.370 nan 0.000 0.500 107 E N 2.232 122.411 120.200 -0.035 0.000 2.268 107 E HA -0.079 4.271 4.350 0.000 0.000 0.195 107 E C 1.672 178.288 176.600 0.026 0.000 0.995 107 E CA 0.445 56.896 56.400 0.085 0.000 0.836 107 E CB 0.215 30.017 29.700 0.169 0.000 0.763 107 E HN 0.677 nan 8.360 nan 0.000 0.491 108 G N 1.188 109.980 108.800 -0.012 0.000 2.394 108 G HA2 -0.169 3.791 3.960 0.000 0.000 0.214 108 G HA3 -0.169 3.791 3.960 0.000 0.000 0.214 108 G C 1.617 176.501 174.900 -0.027 0.000 1.176 108 G CA 0.149 45.242 45.100 -0.012 0.000 0.786 108 G HN 0.154 nan 8.290 nan 0.000 0.533 109 L N 0.035 121.221 121.223 -0.061 0.000 2.492 109 L HA 0.142 4.482 4.340 0.000 0.000 0.223 109 L C 0.247 177.095 176.870 -0.037 0.000 1.132 109 L CA 0.106 54.912 54.840 -0.057 0.000 0.850 109 L CB -0.266 41.751 42.059 -0.071 0.000 0.966 109 L HN 0.087 nan 8.230 nan 0.000 0.454 110 D N -0.179 120.166 120.400 -0.091 0.000 2.697 110 D HA -0.265 4.375 4.640 0.000 0.000 0.238 110 D C -0.695 175.571 176.300 -0.057 0.000 1.152 110 D CA 1.026 55.004 54.000 -0.038 0.000 0.666 110 D CB -1.090 39.790 40.800 0.133 0.000 1.037 110 D HN 0.311 nan 8.370 nan 0.000 0.423 111 Y N -0.845 119.068 120.300 -0.645 0.000 2.482 111 Y HA 0.368 4.919 4.550 0.000 0.000 0.334 111 Y C -2.458 173.156 175.900 -0.476 0.000 1.091 111 Y CA -2.035 55.849 58.100 -0.361 0.000 1.027 111 Y CB 2.028 40.375 38.460 -0.189 0.000 1.306 111 Y HN -0.233 nan 8.280 nan 0.000 0.446 112 P HA 0.145 nan 4.420 nan 0.000 0.268 112 P C -0.739 176.374 177.300 -0.311 0.000 1.541 112 P CA 0.207 63.146 63.100 -0.268 0.000 1.093 112 P CB 0.392 31.956 31.700 -0.227 0.000 1.551 113 V N 5.351 125.266 119.914 0.003 0.000 2.572 113 V HA 0.120 4.240 4.120 0.000 0.000 0.291 113 V C 0.911 177.088 176.094 0.138 0.000 1.039 113 V CA 0.431 62.837 62.300 0.177 0.000 1.055 113 V CB 0.054 31.992 31.823 0.191 0.000 0.969 113 V HN 0.444 nan 8.190 nan 0.000 0.482 114 M N 6.902 126.583 119.600 0.134 0.000 2.167 114 M HA 0.541 5.022 4.480 0.000 0.000 0.333 114 M C -0.828 175.589 176.300 0.195 0.000 1.030 114 M CA -0.389 54.960 55.300 0.082 0.000 0.963 114 M CB 1.381 33.984 32.600 0.006 0.000 1.589 114 M HN 0.792 nan 8.290 nan 0.000 0.431 115 Y N 0.883 121.203 120.300 0.032 0.000 2.638 115 Y HA 1.001 5.551 4.550 0.000 0.000 0.339 115 Y C -1.396 174.549 175.900 0.075 0.000 1.084 115 Y CA -1.390 56.748 58.100 0.063 0.000 1.068 115 Y CB 1.471 39.965 38.460 0.057 0.000 1.294 115 Y HN 0.691 nan 8.280 nan 0.000 0.480 116 A N 1.593 124.555 122.820 0.236 0.000 2.574 116 A HA 0.784 5.104 4.320 0.000 0.000 0.297 116 A C -1.774 176.000 177.584 0.315 0.000 1.062 116 A CA -1.157 50.959 52.037 0.133 0.000 0.686 116 A CB 1.897 20.966 19.000 0.115 0.000 1.285 116 A HN 0.704 nan 8.150 nan 0.000 0.403 117 K N 1.106 121.579 120.400 0.122 0.000 2.468 117 K HA 0.336 4.656 4.320 0.000 0.000 0.252 117 K C -0.876 175.716 176.600 -0.012 0.000 0.932 117 K CA -0.603 55.791 56.287 0.178 0.000 0.794 117 K CB 2.808 35.416 32.500 0.181 0.000 1.241 117 K HN 0.867 nan 8.250 nan 0.000 0.428 118 E N 2.408 122.654 120.200 0.077 0.000 2.415 118 E HA 0.106 4.456 4.350 0.000 0.000 0.263 118 E C -0.526 176.082 176.600 0.013 0.000 0.995 118 E CA -0.333 56.064 56.400 -0.005 0.000 0.915 118 E CB 0.605 30.389 29.700 0.139 0.000 0.951 118 E HN 0.371 nan 8.360 nan 0.000 0.449 119 V N 1.796 121.697 119.914 -0.021 0.000 3.141 119 V HA 0.565 4.685 4.120 0.000 0.000 0.312 119 V C -0.227 175.867 176.094 -0.000 0.000 1.157 119 V CA -1.109 61.190 62.300 -0.001 0.000 1.041 119 V CB 1.361 33.178 31.823 -0.010 0.000 1.071 119 V HN 0.638 nan 8.190 nan 0.000 0.441 120 L N 0.000 121.227 121.223 0.007 0.000 2.949 120 L HA 0.000 4.340 4.340 0.000 0.000 0.249 120 L CA 0.000 54.843 54.840 0.005 0.000 0.813 120 L CB 0.000 42.065 42.059 0.009 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502