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 1ykh_1_B DATA FIRST_RESID 2 DATA SEQUENCE TDRMTQLQIC LDQMTEQFCA TLNYIDKNHG FEXXXXXXXX XXXXXXXVVP DATA SEQUENCE PEEFSNTIDE LSTDIILKTR QINKLIDSLP GVDVSAEEQL RKIDMLQKKL DATA SEQUENCE VEVEDEKIEA IKKKEKLMRH VDSMIEDFV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 3 D N 0.631 121.030 120.400 -0.003 0.000 2.120 3 D HA 0.018 4.659 4.640 0.003 0.000 0.202 3 D C 2.019 178.317 176.300 -0.003 0.000 0.972 3 D CA 0.947 54.946 54.000 -0.002 0.000 0.837 3 D CB 0.283 41.082 40.800 -0.002 0.000 0.989 3 D HN 0.369 nan 8.370 nan 0.000 0.469 4 R N 0.045 120.544 120.500 -0.002 0.000 2.103 4 R HA -0.176 4.166 4.340 0.003 0.000 0.242 4 R C 2.211 178.509 176.300 -0.003 0.000 1.142 4 R CA 1.332 57.431 56.100 -0.002 0.000 0.960 4 R CB -0.255 30.044 30.300 -0.002 0.000 0.858 4 R HN 0.147 nan 8.270 nan 0.000 0.439 5 M N 0.166 119.764 119.600 -0.003 0.000 2.229 5 M HA -0.091 4.390 4.480 0.003 0.000 0.264 5 M C 1.604 177.901 176.300 -0.004 0.000 1.063 5 M CA 1.803 57.100 55.300 -0.004 0.000 1.114 5 M CB -0.101 32.496 32.600 -0.004 0.000 1.387 5 M HN -0.059 nan 8.290 nan 0.000 0.420 6 T N 0.036 114.588 114.554 -0.004 0.000 2.851 6 T HA -0.072 4.279 4.350 0.003 0.000 0.262 6 T C 1.699 176.397 174.700 -0.003 0.000 1.043 6 T CA 1.437 63.535 62.100 -0.003 0.000 1.140 6 T CB -0.122 68.744 68.868 -0.003 0.000 0.872 6 T HN 0.516 nan 8.240 nan 0.000 0.446 7 Q N 0.392 120.191 119.800 -0.003 0.000 2.170 7 Q HA 0.001 4.342 4.340 0.003 0.000 0.203 7 Q C 2.205 178.204 176.000 -0.002 0.000 0.976 7 Q CA 0.848 56.650 55.803 -0.002 0.000 0.858 7 Q CB -0.269 28.468 28.738 -0.002 0.000 0.907 7 Q HN 0.299 nan 8.270 nan 0.000 0.433 8 L N 0.371 121.592 121.223 -0.003 0.000 2.109 8 L HA -0.157 4.184 4.340 0.003 0.000 0.207 8 L C 2.143 179.010 176.870 -0.005 0.000 1.086 8 L CA 1.716 56.554 54.840 -0.003 0.000 0.760 8 L CB -0.313 41.743 42.059 -0.005 0.000 0.910 8 L HN 0.116 nan 8.230 nan 0.000 0.437 9 Q N -0.170 119.627 119.800 -0.005 0.000 2.046 9 Q HA -0.118 4.224 4.340 0.003 0.000 0.200 9 Q C 2.376 178.373 176.000 -0.004 0.000 0.975 9 Q CA 2.133 57.932 55.803 -0.006 0.000 0.836 9 Q CB -0.269 28.466 28.738 -0.006 0.000 0.896 9 Q HN 0.602 nan 8.270 nan 0.000 0.428 10 I N -0.235 120.334 120.570 -0.002 0.000 2.286 10 I HA -0.319 3.853 4.170 0.003 0.000 0.248 10 I C 2.607 178.725 176.117 0.002 0.000 1.115 10 I CA 0.520 61.820 61.300 -0.001 0.000 1.392 10 I CB -0.240 37.760 38.000 -0.001 0.000 1.065 10 I HN 0.245 nan 8.210 nan 0.000 0.418 11 C N 0.467 119.769 119.300 0.002 0.000 2.473 11 C HA -0.159 4.303 4.460 0.003 0.000 0.279 11 C C 2.786 177.781 174.990 0.009 0.000 1.250 11 C CA 0.875 59.897 59.018 0.006 0.000 1.713 11 C CB -0.843 26.900 27.740 0.005 0.000 2.066 11 C HN 0.500 nan 8.230 nan 0.000 0.474 12 L N 1.168 122.392 121.223 0.002 0.000 2.081 12 L HA -0.156 4.186 4.340 0.003 0.000 0.212 12 L C 1.893 178.763 176.870 -0.000 0.000 1.080 12 L CA 2.332 57.169 54.840 -0.004 0.000 0.754 12 L CB -0.942 41.107 42.059 -0.017 0.000 0.893 12 L HN 0.327 nan 8.230 nan 0.000 0.433 13 D N -0.805 119.596 120.400 0.001 0.000 2.092 13 D HA -0.222 4.419 4.640 0.003 0.000 0.193 13 D C 2.239 178.549 176.300 0.016 0.000 0.994 13 D CA 1.599 55.601 54.000 0.004 0.000 0.828 13 D CB -0.122 40.679 40.800 0.002 0.000 0.963 13 D HN 0.524 nan 8.370 nan 0.000 0.450 14 Q N -0.528 119.283 119.800 0.018 0.000 2.170 14 Q HA -0.122 4.220 4.340 0.003 0.000 0.203 14 Q C 2.163 178.193 176.000 0.050 0.000 0.976 14 Q CA 0.873 56.691 55.803 0.025 0.000 0.858 14 Q CB -0.113 28.635 28.738 0.016 0.000 0.907 14 Q HN 0.348 nan 8.270 nan 0.000 0.433 15 M N 0.164 119.804 119.600 0.067 0.000 2.156 15 M HA -0.144 4.338 4.480 0.003 0.000 0.264 15 M C 1.725 178.145 176.300 0.199 0.000 1.067 15 M CA 1.380 56.765 55.300 0.141 0.000 1.131 15 M CB 0.064 32.746 32.600 0.137 0.000 1.368 15 M HN 0.140 nan 8.290 nan 0.000 0.416 16 T N 0.802 115.407 114.554 0.085 0.000 2.699 16 T HA -0.191 4.161 4.350 0.003 0.000 0.268 16 T C 1.437 176.202 174.700 0.109 0.000 1.036 16 T CA 1.877 64.010 62.100 0.055 0.000 1.147 16 T CB -0.442 68.425 68.868 -0.001 0.000 0.862 16 T HN 0.561 nan 8.240 nan 0.000 0.446 17 E N 1.088 121.336 120.200 0.080 0.000 2.072 17 E HA -0.126 4.226 4.350 0.003 0.000 0.191 17 E C 2.497 179.140 176.600 0.072 0.000 0.985 17 E CA 0.797 57.234 56.400 0.062 0.000 0.801 17 E CB -0.193 29.527 29.700 0.033 0.000 0.750 17 E HN 0.561 nan 8.360 nan 0.000 0.452 18 Q N -0.076 119.772 119.800 0.081 0.000 2.124 18 Q HA -0.148 4.194 4.340 0.003 0.000 0.202 18 Q C 1.935 177.943 176.000 0.013 0.000 0.977 18 Q CA 1.135 56.952 55.803 0.023 0.000 0.850 18 Q CB -0.116 28.619 28.738 -0.005 0.000 0.901 18 Q HN 0.224 nan 8.270 nan 0.000 0.429 19 F N -0.411 119.524 119.950 -0.026 0.000 2.171 19 F HA -0.260 4.268 4.527 0.002 0.000 0.300 19 F C 2.418 178.209 175.800 -0.016 0.000 1.090 19 F CA 0.789 58.774 58.000 -0.024 0.000 1.293 19 F CB -0.325 38.662 39.000 -0.021 0.000 1.013 19 F HN 0.167 nan 8.300 nan 0.000 0.486 20 C N -0.610 118.791 119.300 0.169 0.000 2.453 20 C HA -0.087 4.375 4.460 0.003 0.000 0.277 20 C C 3.118 178.143 174.990 0.057 0.000 1.262 20 C CA 1.010 60.086 59.018 0.097 0.000 1.718 20 C CB -1.507 26.277 27.740 0.072 0.000 2.031 20 C HN 0.507 nan 8.230 nan 0.000 0.480 21 A N -0.296 122.543 122.820 0.030 0.000 1.972 21 A HA -0.180 4.141 4.320 0.003 0.000 0.219 21 A C 2.175 179.763 177.584 0.006 0.000 1.169 21 A CA 2.542 54.582 52.037 0.005 0.000 0.635 21 A CB -0.923 18.055 19.000 -0.038 0.000 0.810 21 A HN 0.575 nan 8.150 nan 0.000 0.446 22 T N 0.110 114.644 114.554 -0.034 0.000 2.698 22 T HA -0.007 4.344 4.350 0.003 0.000 0.260 22 T C 1.848 176.564 174.700 0.026 0.000 1.044 22 T CA 1.236 63.307 62.100 -0.048 0.000 1.149 22 T CB -0.380 68.375 68.868 -0.189 0.000 0.864 22 T HN 0.356 nan 8.240 nan 0.000 0.419 23 L N 1.517 122.754 121.223 0.022 0.000 2.021 23 L HA -0.208 4.134 4.340 0.003 0.000 0.215 23 L C 2.449 179.358 176.870 0.064 0.000 1.074 23 L CA 1.321 56.188 54.840 0.045 0.000 0.760 23 L CB -0.674 41.426 42.059 0.068 0.000 0.889 23 L HN 0.291 nan 8.230 nan 0.000 0.433 24 N N -1.169 117.576 118.700 0.074 0.000 2.331 24 N HA -0.190 4.551 4.740 0.003 0.000 0.180 24 N C 1.691 177.265 175.510 0.105 0.000 1.019 24 N CA 0.958 54.055 53.050 0.078 0.000 0.881 24 N CB -0.228 38.300 38.487 0.068 0.000 0.972 24 N HN 0.366 nan 8.380 nan 0.000 0.435 25 Y N 1.712 122.002 120.300 -0.017 0.000 2.184 25 Y HA 0.037 4.589 4.550 0.003 0.000 0.290 25 Y C 2.054 177.968 175.900 0.024 0.000 1.129 25 Y CA 0.975 59.054 58.100 -0.034 0.000 1.144 25 Y CB -0.344 38.048 38.460 -0.112 0.000 0.995 25 Y HN -0.122 nan 8.280 nan 0.000 0.513 26 I N 0.331 120.933 120.570 0.054 0.000 2.070 26 I HA -0.353 3.818 4.170 0.003 0.000 0.224 26 I C 2.495 178.698 176.117 0.143 0.000 1.049 26 I CA 1.786 63.169 61.300 0.138 0.000 1.334 26 I CB -0.840 37.240 38.000 0.134 0.000 1.095 26 I HN 0.291 nan 8.210 nan 0.000 0.391 27 D N 1.572 122.039 120.400 0.111 0.000 2.653 27 D HA -0.331 4.310 4.640 0.003 0.000 0.199 27 D C 1.975 178.315 176.300 0.067 0.000 1.042 27 D CA 2.598 56.652 54.000 0.089 0.000 0.876 27 D CB -0.188 40.650 40.800 0.063 0.000 1.010 27 D HN 0.321 nan 8.370 nan 0.000 0.473 28 K N 0.324 120.746 120.400 0.037 0.000 1.991 28 K HA -0.124 4.198 4.320 0.003 0.000 0.212 28 K C 2.187 178.782 176.600 -0.008 0.000 1.049 28 K CA 0.944 57.240 56.287 0.016 0.000 0.932 28 K CB -0.280 32.228 32.500 0.013 0.000 0.717 28 K HN 0.287 nan 8.250 nan 0.000 0.441 29 N N 0.601 119.255 118.700 -0.077 0.000 2.058 29 N HA -0.080 4.662 4.740 0.003 0.000 0.180 29 N C 0.493 175.983 175.510 -0.034 0.000 1.097 29 N CA 0.968 53.932 53.050 -0.143 0.000 0.921 29 N CB -0.561 37.713 38.487 -0.354 0.000 1.033 29 N HN 0.182 nan 8.380 nan 0.000 0.437 30 H N -0.365 118.658 119.070 -0.079 0.000 2.646 30 H HA 0.180 4.737 4.556 0.002 0.000 0.325 30 H C 0.881 176.194 175.328 -0.026 0.000 1.075 30 H CA -0.436 55.484 56.048 -0.214 0.000 1.421 30 H CB 0.194 29.553 29.762 -0.671 0.000 1.461 30 H HN 0.485 nan 8.280 nan 0.000 0.525 31 G N 2.210 111.078 108.800 0.114 0.000 3.135 31 G HA2 -0.100 3.862 3.960 0.003 0.000 0.208 31 G HA3 -0.100 3.862 3.960 0.003 0.000 0.208 31 G C 0.172 175.221 174.900 0.249 0.000 1.212 31 G CA -0.101 45.084 45.100 0.142 0.000 0.928 31 G HN 0.716 nan 8.290 nan 0.000 0.500 32 F N -0.478 119.501 119.950 0.049 0.000 2.999 32 F HA -0.245 4.284 4.527 0.002 0.000 0.291 32 F C 0.438 176.217 175.800 -0.036 0.000 0.824 32 F CA 0.572 58.607 58.000 0.058 0.000 1.255 32 F CB -1.829 37.247 39.000 0.127 0.000 1.333 32 F HN 0.584 nan 8.300 nan 0.000 0.502 50 V N 4.110 124.029 119.914 0.007 0.000 2.649 50 V HA 0.330 4.452 4.120 0.003 0.000 0.292 50 V C -1.626 174.533 176.094 0.108 0.000 1.055 50 V CA -1.275 61.055 62.300 0.050 0.000 1.023 50 V CB 0.633 32.495 31.823 0.065 0.000 0.992 50 V HN 0.318 nan 8.190 nan 0.000 0.480 51 P HA 0.089 nan 4.420 nan 0.000 0.270 51 P C -2.060 175.357 177.300 0.195 0.000 1.221 51 P CA -1.012 62.166 63.100 0.131 0.000 0.788 51 P CB 0.023 31.776 31.700 0.089 0.000 0.904 52 P HA -0.166 nan 4.420 nan 0.000 0.213 52 P C 1.349 178.749 177.300 0.167 0.000 1.170 52 P CA 1.500 64.685 63.100 0.142 0.000 0.889 52 P CB 0.051 31.770 31.700 0.032 0.000 0.782 53 E N -0.308 119.960 120.200 0.113 0.000 2.401 53 E HA -0.159 4.193 4.350 0.003 0.000 0.199 53 E C 1.948 178.624 176.600 0.127 0.000 1.023 53 E CA 0.928 57.391 56.400 0.105 0.000 0.859 53 E CB -0.495 29.245 29.700 0.066 0.000 0.780 53 E HN 0.155 nan 8.360 nan 0.000 0.523 54 E N -0.725 119.570 120.200 0.158 0.000 2.045 54 E HA -0.067 4.284 4.350 0.003 0.000 0.190 54 E C 1.762 178.499 176.600 0.229 0.000 0.968 54 E CA 0.493 56.988 56.400 0.158 0.000 0.813 54 E CB -0.650 29.136 29.700 0.143 0.000 0.780 54 E HN 0.398 nan 8.360 nan 0.000 0.455 55 F N 2.297 122.316 119.950 0.115 0.000 2.236 55 F HA -0.271 4.257 4.527 0.002 0.000 0.302 55 F C 2.381 178.292 175.800 0.185 0.000 1.073 55 F CA 1.776 59.864 58.000 0.148 0.000 1.336 55 F CB 0.055 39.066 39.000 0.018 0.000 1.040 55 F HN 0.027 nan 8.300 nan 0.000 0.507 56 S N -0.035 115.887 115.700 0.370 0.000 2.377 56 S HA -0.158 4.314 4.470 0.003 0.000 0.223 56 S C 1.844 176.506 174.600 0.104 0.000 1.030 56 S CA 0.844 59.193 58.200 0.248 0.000 0.970 56 S CB -0.754 62.569 63.200 0.205 0.000 0.830 56 S HN 0.460 nan 8.310 nan 0.000 0.473 57 N N 2.470 121.218 118.700 0.079 0.000 2.006 57 N HA -0.136 4.605 4.740 0.003 0.000 0.196 57 N C 2.293 177.782 175.510 -0.034 0.000 1.057 57 N CA 2.508 55.571 53.050 0.023 0.000 0.853 57 N CB -1.510 36.989 38.487 0.020 0.000 1.051 57 N HN 0.799 nan 8.380 nan 0.000 0.423 58 T N 1.193 115.704 114.554 -0.072 0.000 2.624 58 T HA -0.146 4.206 4.350 0.003 0.000 0.268 58 T C 2.052 176.622 174.700 -0.218 0.000 1.041 58 T CA 1.063 63.042 62.100 -0.202 0.000 1.159 58 T CB -0.602 68.034 68.868 -0.386 0.000 0.863 58 T HN 0.040 nan 8.240 nan 0.000 0.434 59 I N 2.650 123.111 120.570 -0.183 0.000 2.236 59 I HA -0.205 3.966 4.170 0.003 0.000 0.249 59 I C 1.989 178.047 176.117 -0.099 0.000 1.102 59 I CA 1.811 63.016 61.300 -0.158 0.000 1.365 59 I CB -1.293 36.629 38.000 -0.131 0.000 1.051 59 I HN 0.332 nan 8.210 nan 0.000 0.420 60 D N -0.204 120.161 120.400 -0.060 0.000 2.137 60 D HA -0.154 4.488 4.640 0.003 0.000 0.202 60 D C 2.184 178.442 176.300 -0.070 0.000 0.970 60 D CA 0.801 54.776 54.000 -0.042 0.000 0.837 60 D CB -0.089 40.706 40.800 -0.009 0.000 0.981 60 D HN 0.357 nan 8.370 nan 0.000 0.475 61 E N -0.007 120.141 120.200 -0.087 0.000 2.204 61 E HA -0.083 4.269 4.350 0.003 0.000 0.194 61 E C 1.788 178.314 176.600 -0.122 0.000 0.989 61 E CA 0.445 56.789 56.400 -0.094 0.000 0.824 61 E CB 0.081 29.722 29.700 -0.098 0.000 0.756 61 E HN 0.257 nan 8.360 nan 0.000 0.477 62 L N 0.239 121.365 121.223 -0.162 0.000 2.209 62 L HA -0.057 4.284 4.340 0.003 0.000 0.207 62 L C 2.493 179.250 176.870 -0.188 0.000 1.094 62 L CA 1.094 55.820 54.840 -0.191 0.000 0.790 62 L CB -0.123 41.788 42.059 -0.246 0.000 0.932 62 L HN 0.181 nan 8.230 nan 0.000 0.447 63 S N -2.466 113.135 115.700 -0.165 0.000 2.501 63 S HA -0.050 4.421 4.470 0.003 0.000 0.220 63 S C 1.769 176.304 174.600 -0.109 0.000 0.997 63 S CA 0.679 58.781 58.200 -0.163 0.000 0.919 63 S CB -0.175 62.948 63.200 -0.128 0.000 0.778 63 S HN 0.238 nan 8.310 nan 0.000 0.523 64 T N 2.724 117.227 114.554 -0.086 0.000 2.851 64 T HA -0.034 4.318 4.350 0.003 0.000 0.262 64 T C 1.230 175.898 174.700 -0.054 0.000 1.043 64 T CA 1.419 63.484 62.100 -0.057 0.000 1.140 64 T CB -0.437 68.403 68.868 -0.047 0.000 0.872 64 T HN 0.437 nan 8.240 nan 0.000 0.446 65 D N 1.349 121.708 120.400 -0.068 0.000 2.117 65 D HA 0.011 4.653 4.640 0.003 0.000 0.198 65 D C 2.035 178.309 176.300 -0.043 0.000 0.982 65 D CA 0.710 54.678 54.000 -0.054 0.000 0.828 65 D CB -0.379 40.383 40.800 -0.064 0.000 0.967 65 D HN 0.357 nan 8.370 nan 0.000 0.464 66 I N 0.724 121.246 120.570 -0.080 0.000 2.361 66 I HA -0.209 3.963 4.170 0.003 0.000 0.251 66 I C 2.258 178.379 176.117 0.007 0.000 1.133 66 I CA 0.725 61.991 61.300 -0.057 0.000 1.413 66 I CB -0.092 37.763 38.000 -0.241 0.000 1.073 66 I HN -0.037 nan 8.210 nan 0.000 0.424 67 I N 0.179 120.740 120.570 -0.016 0.000 2.406 67 I HA -0.229 3.942 4.170 0.003 0.000 0.249 67 I C 2.313 178.437 176.117 0.012 0.000 1.122 67 I CA 1.078 62.382 61.300 0.006 0.000 1.431 67 I CB -0.118 37.878 38.000 -0.006 0.000 1.087 67 I HN 0.168 nan 8.210 nan 0.000 0.424 68 L N 0.225 121.449 121.223 0.002 0.000 2.072 68 L HA -0.133 4.209 4.340 0.003 0.000 0.205 68 L C 2.521 179.399 176.870 0.013 0.000 1.079 68 L CA 0.950 55.793 54.840 0.004 0.000 0.752 68 L CB -0.634 41.422 42.059 -0.005 0.000 0.906 68 L HN 0.110 nan 8.230 nan 0.000 0.436 69 K N -0.141 120.271 120.400 0.020 0.000 2.147 69 K HA -0.102 4.219 4.320 0.003 0.000 0.205 69 K C 2.060 178.685 176.600 0.041 0.000 1.049 69 K CA 1.430 57.736 56.287 0.032 0.000 0.936 69 K CB -0.502 32.029 32.500 0.051 0.000 0.722 69 K HN 0.294 nan 8.250 nan 0.000 0.446 70 T N 0.658 115.242 114.554 0.051 0.000 2.904 70 T HA -0.076 4.275 4.350 0.003 0.000 0.267 70 T C 1.902 176.618 174.700 0.028 0.000 1.059 70 T CA 0.906 63.035 62.100 0.048 0.000 1.137 70 T CB 0.074 68.980 68.868 0.063 0.000 0.879 70 T HN 0.307 nan 8.240 nan 0.000 0.467 71 R N 1.048 121.561 120.500 0.022 0.000 2.057 71 R HA -0.064 4.278 4.340 0.003 0.000 0.229 71 R C 2.547 178.854 176.300 0.011 0.000 1.136 71 R CA 1.532 57.640 56.100 0.014 0.000 0.952 71 R CB -0.293 30.013 30.300 0.010 0.000 0.848 71 R HN 0.383 nan 8.270 nan 0.000 0.430 72 Q N 0.617 120.423 119.800 0.011 0.000 2.096 72 Q HA -0.207 4.135 4.340 0.003 0.000 0.208 72 Q C 2.063 178.068 176.000 0.008 0.000 0.993 72 Q CA 2.372 58.180 55.803 0.008 0.000 0.862 72 Q CB -0.190 28.553 28.738 0.008 0.000 0.915 72 Q HN 0.521 nan 8.270 nan 0.000 0.416 73 I N 0.762 121.338 120.570 0.011 0.000 2.226 73 I HA -0.278 3.893 4.170 0.003 0.000 0.245 73 I C 2.181 178.300 176.117 0.004 0.000 1.100 73 I CA 0.929 62.233 61.300 0.007 0.000 1.374 73 I CB -0.467 37.538 38.000 0.008 0.000 1.057 73 I HN 0.353 nan 8.210 nan 0.000 0.413 74 N N 0.966 119.670 118.700 0.006 0.000 2.244 74 N HA -0.155 4.586 4.740 0.003 0.000 0.183 74 N C 1.759 177.270 175.510 0.002 0.000 1.016 74 N CA 1.165 54.217 53.050 0.003 0.000 0.866 74 N CB 0.003 38.493 38.487 0.005 0.000 0.980 74 N HN 0.416 nan 8.380 nan 0.000 0.430 75 K N 0.694 121.096 120.400 0.003 0.000 2.062 75 K HA 0.011 4.332 4.320 0.003 0.000 0.205 75 K C 2.183 178.783 176.600 0.001 0.000 1.051 75 K CA 0.563 56.851 56.287 0.002 0.000 0.941 75 K CB -0.075 32.427 32.500 0.002 0.000 0.719 75 K HN 0.101 nan 8.250 nan 0.000 0.440 76 L N 1.039 122.262 121.223 0.001 0.000 1.989 76 L HA -0.226 4.116 4.340 0.003 0.000 0.211 76 L C 2.400 179.269 176.870 -0.002 0.000 1.071 76 L CA 1.326 56.166 54.840 -0.001 0.000 0.749 76 L CB -0.504 41.554 42.059 -0.001 0.000 0.890 76 L HN 0.193 nan 8.230 nan 0.000 0.431 77 I N -0.067 120.502 120.570 -0.002 0.000 2.194 77 I HA -0.348 3.824 4.170 0.003 0.000 0.246 77 I C 2.110 178.226 176.117 -0.003 0.000 1.093 77 I CA 1.353 62.651 61.300 -0.003 0.000 1.355 77 I CB -0.519 37.478 38.000 -0.004 0.000 1.046 77 I HN 0.349 nan 8.210 nan 0.000 0.413 78 D N 0.432 120.831 120.400 -0.002 0.000 2.117 78 D HA -0.144 4.498 4.640 0.003 0.000 0.197 78 D C 2.276 178.575 176.300 -0.001 0.000 0.987 78 D CA 1.818 55.818 54.000 -0.001 0.000 0.829 78 D CB -0.214 40.586 40.800 -0.000 0.000 0.961 78 D HN 0.356 nan 8.370 nan 0.000 0.460 79 S N -0.116 115.583 115.700 -0.001 0.000 2.607 79 S HA 0.013 4.485 4.470 0.003 0.000 0.224 79 S C 0.999 175.598 174.600 -0.002 0.000 0.969 79 S CA -0.267 57.932 58.200 -0.001 0.000 0.927 79 S CB -0.497 62.702 63.200 -0.001 0.000 0.772 79 S HN 0.121 nan 8.310 nan 0.000 0.533 80 L N 3.480 124.702 121.223 -0.002 0.000 2.499 80 L HA 0.228 4.569 4.340 0.003 0.000 0.273 80 L C -1.893 174.975 176.870 -0.003 0.000 1.195 80 L CA -1.520 53.318 54.840 -0.003 0.000 0.882 80 L CB 0.033 42.090 42.059 -0.004 0.000 1.133 80 L HN 0.182 nan 8.230 nan 0.000 0.483 81 P HA 0.032 nan 4.420 nan 0.000 0.271 81 P C 0.612 177.911 177.300 -0.003 0.000 1.216 81 P CA 0.237 63.335 63.100 -0.002 0.000 0.776 81 P CB 1.045 32.743 31.700 -0.002 0.000 0.881 82 G N 2.017 110.815 108.800 -0.002 0.000 2.203 82 G HA2 -0.312 3.649 3.960 0.003 0.000 0.263 82 G HA3 -0.312 3.649 3.960 0.003 0.000 0.263 82 G C 0.817 175.715 174.900 -0.003 0.000 1.012 82 G CA 0.154 45.252 45.100 -0.002 0.000 0.749 82 G HN 0.487 nan 8.290 nan 0.000 0.512 83 V N -0.059 119.854 119.914 -0.003 0.000 2.392 83 V HA -0.081 4.040 4.120 0.003 0.000 0.249 83 V C 1.888 177.980 176.094 -0.003 0.000 1.059 83 V CA 2.719 65.017 62.300 -0.003 0.000 1.051 83 V CB -0.077 31.744 31.823 -0.003 0.000 0.658 83 V HN 0.466 nan 8.190 nan 0.000 0.455 84 D N -0.291 120.108 120.400 -0.003 0.000 2.358 84 D HA 0.195 4.836 4.640 0.003 0.000 0.224 84 D C 0.026 176.324 176.300 -0.002 0.000 1.123 84 D CA 0.243 54.241 54.000 -0.002 0.000 0.833 84 D CB 0.635 41.434 40.800 -0.002 0.000 0.946 84 D HN 0.345 nan 8.370 nan 0.000 0.505 85 V N 0.862 120.775 119.914 -0.003 0.000 2.581 85 V HA 0.301 4.423 4.120 0.003 0.000 0.303 85 V C 0.835 176.927 176.094 -0.003 0.000 1.041 85 V CA -0.887 61.412 62.300 -0.002 0.000 0.907 85 V CB 2.006 33.827 31.823 -0.002 0.000 0.994 85 V HN 0.112 nan 8.190 nan 0.000 0.442 86 S N 3.469 119.167 115.700 -0.003 0.000 2.598 86 S HA 0.598 5.070 4.470 0.003 0.000 0.267 86 S C 1.177 175.775 174.600 -0.003 0.000 1.189 86 S CA 0.228 58.426 58.200 -0.003 0.000 1.010 86 S CB 1.229 64.428 63.200 -0.002 0.000 1.084 86 S HN 1.041 nan 8.310 nan 0.000 0.541 87 A N 0.159 122.977 122.820 -0.003 0.000 1.887 87 A HA 0.119 4.440 4.320 0.003 0.000 0.212 87 A C 2.081 179.664 177.584 -0.002 0.000 1.198 87 A CA 0.811 52.847 52.037 -0.003 0.000 0.628 87 A CB -1.220 17.779 19.000 -0.003 0.000 0.847 87 A HN 0.896 nan 8.150 nan 0.000 0.449 88 E N 0.294 120.492 120.200 -0.002 0.000 2.108 88 E HA -0.285 4.066 4.350 0.003 0.000 0.203 88 E C 1.915 178.514 176.600 -0.002 0.000 1.022 88 E CA 1.809 58.208 56.400 -0.002 0.000 0.823 88 E CB -0.288 29.411 29.700 -0.002 0.000 0.744 88 E HN 0.741 nan 8.360 nan 0.000 0.456 89 E N 0.737 120.936 120.200 -0.002 0.000 2.028 89 E HA -0.192 4.159 4.350 0.003 0.000 0.191 89 E C 2.275 178.874 176.600 -0.002 0.000 0.988 89 E CA 0.809 57.208 56.400 -0.002 0.000 0.799 89 E CB -0.105 29.594 29.700 -0.002 0.000 0.755 89 E HN 0.288 nan 8.360 nan 0.000 0.447 90 Q N 0.552 120.351 119.800 -0.002 0.000 2.096 90 Q HA -0.211 4.130 4.340 0.003 0.000 0.208 90 Q C 2.391 178.390 176.000 -0.002 0.000 0.993 90 Q CA 1.279 57.080 55.803 -0.002 0.000 0.862 90 Q CB -0.247 28.489 28.738 -0.002 0.000 0.915 90 Q HN 0.341 nan 8.270 nan 0.000 0.416 91 L N 0.079 121.301 121.223 -0.002 0.000 2.083 91 L HA -0.201 4.140 4.340 0.003 0.000 0.209 91 L C 2.529 179.398 176.870 -0.002 0.000 1.083 91 L CA 1.172 56.011 54.840 -0.002 0.000 0.752 91 L CB -0.375 41.683 42.059 -0.002 0.000 0.899 91 L HN 0.233 nan 8.230 nan 0.000 0.433 92 R N 0.160 120.659 120.500 -0.002 0.000 2.066 92 R HA -0.185 4.157 4.340 0.003 0.000 0.232 92 R C 2.299 178.598 176.300 -0.001 0.000 1.131 92 R CA 1.250 57.349 56.100 -0.001 0.000 0.955 92 R CB -0.286 30.013 30.300 -0.001 0.000 0.851 92 R HN 0.220 nan 8.270 nan 0.000 0.432 93 K N 1.011 121.411 120.400 -0.001 0.000 2.211 93 K HA -0.117 4.205 4.320 0.003 0.000 0.204 93 K C 1.925 178.524 176.600 -0.001 0.000 1.047 93 K CA 1.140 57.426 56.287 -0.001 0.000 0.935 93 K CB 0.008 32.507 32.500 -0.002 0.000 0.728 93 K HN 0.143 nan 8.250 nan 0.000 0.452 94 I N 0.524 121.093 120.570 -0.001 0.000 2.406 94 I HA -0.207 3.964 4.170 0.003 0.000 0.249 94 I C 1.544 177.660 176.117 -0.001 0.000 1.122 94 I CA 1.023 62.322 61.300 -0.001 0.000 1.431 94 I CB -0.166 37.834 38.000 -0.002 0.000 1.087 94 I HN 0.122 nan 8.210 nan 0.000 0.424 95 D N 0.515 120.915 120.400 -0.001 0.000 2.144 95 D HA -0.179 4.463 4.640 0.003 0.000 0.200 95 D C 2.130 178.429 176.300 -0.001 0.000 0.978 95 D CA 0.950 54.950 54.000 -0.001 0.000 0.833 95 D CB -0.088 40.711 40.800 -0.001 0.000 0.961 95 D HN 0.143 nan 8.370 nan 0.000 0.470 96 M N -0.009 119.591 119.600 -0.001 0.000 2.159 96 M HA -0.117 4.364 4.480 0.003 0.000 0.263 96 M C 1.701 178.001 176.300 -0.001 0.000 1.063 96 M CA 1.209 56.509 55.300 -0.001 0.000 1.110 96 M CB -0.208 32.391 32.600 -0.001 0.000 1.374 96 M HN 0.067 nan 8.290 nan 0.000 0.411 97 L N -0.128 121.095 121.223 -0.001 0.000 2.109 97 L HA -0.214 4.128 4.340 0.003 0.000 0.207 97 L C 2.531 179.400 176.870 -0.001 0.000 1.086 97 L CA 1.092 55.931 54.840 -0.001 0.000 0.760 97 L CB -0.530 41.528 42.059 -0.001 0.000 0.910 97 L HN 0.408 nan 8.230 nan 0.000 0.437 98 Q N -0.046 119.753 119.800 -0.001 0.000 2.079 98 Q HA -0.210 4.132 4.340 0.003 0.000 0.200 98 Q C 2.190 178.189 176.000 -0.001 0.000 0.974 98 Q CA 1.331 57.133 55.803 -0.001 0.000 0.840 98 Q CB -0.014 28.724 28.738 -0.001 0.000 0.898 98 Q HN 0.453 nan 8.270 nan 0.000 0.430 99 K N 0.887 121.287 120.400 -0.001 0.000 2.026 99 K HA -0.125 4.197 4.320 0.003 0.000 0.208 99 K C 2.015 178.615 176.600 -0.001 0.000 1.048 99 K CA 1.025 57.312 56.287 -0.001 0.000 0.929 99 K CB -0.042 32.457 32.500 -0.001 0.000 0.713 99 K HN 0.060 nan 8.250 nan 0.000 0.439 100 K N 0.876 121.276 120.400 -0.001 0.000 2.209 100 K HA -0.091 4.230 4.320 0.003 0.000 0.204 100 K C 2.114 178.714 176.600 -0.001 0.000 1.048 100 K CA 0.775 57.062 56.287 -0.001 0.000 0.940 100 K CB -0.066 32.434 32.500 -0.001 0.000 0.729 100 K HN 0.149 nan 8.250 nan 0.000 0.451 101 L N 0.307 121.529 121.223 -0.001 0.000 2.027 101 L HA -0.181 4.160 4.340 0.003 0.000 0.206 101 L C 2.311 179.181 176.870 -0.001 0.000 1.074 101 L CA 0.826 55.666 54.840 -0.001 0.000 0.745 101 L CB -0.296 41.763 42.059 -0.001 0.000 0.898 101 L HN -0.043 nan 8.230 nan 0.000 0.433 102 V N 0.152 120.065 119.914 -0.000 0.000 2.324 102 V HA -0.327 3.795 4.120 0.003 0.000 0.250 102 V C 2.374 178.467 176.094 -0.000 0.000 1.060 102 V CA 2.026 64.326 62.300 -0.000 0.000 1.042 102 V CB -0.436 31.387 31.823 -0.000 0.000 0.650 102 V HN 0.508 nan 8.190 nan 0.000 0.450 103 E N -0.338 119.862 120.200 -0.000 0.000 2.015 103 E HA -0.174 4.178 4.350 0.003 0.000 0.191 103 E C 2.185 178.785 176.600 -0.000 0.000 0.991 103 E CA 1.517 57.917 56.400 -0.000 0.000 0.802 103 E CB -0.361 29.339 29.700 -0.000 0.000 0.759 103 E HN 0.445 nan 8.360 nan 0.000 0.447 104 V N 1.641 121.554 119.914 -0.001 0.000 2.688 104 V HA -0.240 3.881 4.120 0.003 0.000 0.256 104 V C 1.990 178.084 176.094 -0.000 0.000 1.084 104 V CA 1.732 64.031 62.300 -0.001 0.000 1.103 104 V CB -0.497 31.325 31.823 -0.001 0.000 0.688 104 V HN 0.244 nan 8.190 nan 0.000 0.480 105 E N -0.471 119.729 120.200 -0.000 0.000 2.230 105 E HA -0.167 4.185 4.350 0.003 0.000 0.192 105 E C 1.879 178.479 176.600 0.000 0.000 0.987 105 E CA 0.843 57.243 56.400 -0.000 0.000 0.841 105 E CB 0.052 29.752 29.700 -0.000 0.000 0.783 105 E HN 0.709 nan 8.360 nan 0.000 0.481 106 D N 0.674 121.074 120.400 0.000 0.000 2.144 106 D HA -0.148 4.494 4.640 0.003 0.000 0.200 106 D C 1.712 178.012 176.300 0.000 0.000 0.978 106 D CA 0.974 54.975 54.000 0.000 0.000 0.833 106 D CB 0.249 41.049 40.800 0.000 0.000 0.961 106 D HN 0.085 nan 8.370 nan 0.000 0.470 107 E N 0.084 120.284 120.200 0.000 0.000 2.072 107 E HA -0.195 4.157 4.350 0.003 0.000 0.191 107 E C 1.971 178.571 176.600 0.000 0.000 0.985 107 E CA 0.658 57.058 56.400 0.000 0.000 0.801 107 E CB -0.008 29.692 29.700 -0.000 0.000 0.750 107 E HN 0.220 nan 8.360 nan 0.000 0.452 108 K N 0.752 121.152 120.400 0.000 0.000 2.097 108 K HA -0.181 4.141 4.320 0.003 0.000 0.206 108 K C 2.181 178.782 176.600 0.001 0.000 1.049 108 K CA 0.814 57.101 56.287 0.000 0.000 0.933 108 K CB -0.079 32.421 32.500 -0.000 0.000 0.717 108 K HN 0.021 nan 8.250 nan 0.000 0.442 109 I N 1.972 122.543 120.570 0.001 0.000 2.252 109 I HA -0.226 3.946 4.170 0.003 0.000 0.245 109 I C 1.915 178.033 176.117 0.002 0.000 1.102 109 I CA 1.557 62.858 61.300 0.002 0.000 1.385 109 I CB -0.136 37.865 38.000 0.002 0.000 1.064 109 I HN 0.182 nan 8.210 nan 0.000 0.414 110 E N 0.811 121.012 120.200 0.002 0.000 2.051 110 E HA -0.222 4.130 4.350 0.003 0.000 0.192 110 E C 2.282 178.884 176.600 0.002 0.000 0.991 110 E CA 1.494 57.895 56.400 0.002 0.000 0.799 110 E CB -0.711 28.990 29.700 0.002 0.000 0.748 110 E HN 0.589 nan 8.360 nan 0.000 0.449 111 A N 1.304 124.124 122.820 0.001 0.000 1.908 111 A HA -0.171 4.150 4.320 0.003 0.000 0.218 111 A C 2.333 179.917 177.584 0.001 0.000 1.181 111 A CA 1.307 53.344 52.037 0.000 0.000 0.627 111 A CB -0.668 18.332 19.000 -0.000 0.000 0.818 111 A HN 0.175 nan 8.150 nan 0.000 0.445 112 I N -1.100 119.472 120.570 0.002 0.000 2.286 112 I HA -0.224 3.947 4.170 0.003 0.000 0.245 112 I C 2.496 178.616 176.117 0.005 0.000 1.104 112 I CA 1.401 62.703 61.300 0.003 0.000 1.397 112 I CB -0.337 37.665 38.000 0.002 0.000 1.072 112 I HN 0.296 nan 8.210 nan 0.000 0.417 113 K N 1.326 121.729 120.400 0.005 0.000 2.000 113 K HA -0.258 4.064 4.320 0.003 0.000 0.218 113 K C 2.130 178.736 176.600 0.009 0.000 1.053 113 K CA 1.978 58.269 56.287 0.007 0.000 0.946 113 K CB -0.095 32.409 32.500 0.007 0.000 0.723 113 K HN 0.214 nan 8.250 nan 0.000 0.446 114 K N 0.648 121.053 120.400 0.008 0.000 2.032 114 K HA -0.218 4.103 4.320 0.003 0.000 0.209 114 K C 2.215 178.820 176.600 0.008 0.000 1.048 114 K CA 1.505 57.797 56.287 0.009 0.000 0.927 114 K CB -0.163 32.339 32.500 0.004 0.000 0.712 114 K HN 0.126 nan 8.250 nan 0.000 0.441 115 K N 1.232 121.635 120.400 0.005 0.000 2.009 115 K HA -0.206 4.116 4.320 0.003 0.000 0.210 115 K C 2.001 178.607 176.600 0.010 0.000 1.049 115 K CA 1.534 57.824 56.287 0.004 0.000 0.929 115 K CB 0.082 32.583 32.500 0.002 0.000 0.714 115 K HN 0.057 nan 8.250 nan 0.000 0.440 116 E N 0.819 121.026 120.200 0.011 0.000 2.085 116 E HA -0.225 4.126 4.350 0.003 0.000 0.194 116 E C 1.950 178.564 176.600 0.024 0.000 0.994 116 E CA 1.181 57.590 56.400 0.015 0.000 0.801 116 E CB -0.103 29.604 29.700 0.011 0.000 0.743 116 E HN 0.340 nan 8.360 nan 0.000 0.453 117 K N 0.521 120.937 120.400 0.027 0.000 2.097 117 K HA -0.164 4.157 4.320 0.003 0.000 0.206 117 K C 2.201 178.842 176.600 0.069 0.000 1.049 117 K CA 0.826 57.138 56.287 0.041 0.000 0.933 117 K CB -0.111 32.412 32.500 0.037 0.000 0.717 117 K HN 0.003 nan 8.250 nan 0.000 0.442 118 L N 1.054 122.307 121.223 0.050 0.000 2.044 118 L HA -0.060 4.282 4.340 0.003 0.000 0.205 118 L C 2.240 179.150 176.870 0.067 0.000 1.075 118 L CA 1.598 56.467 54.840 0.049 0.000 0.747 118 L CB -0.453 41.606 42.059 -0.000 0.000 0.903 118 L HN 0.295 nan 8.230 nan 0.000 0.435 119 M N -0.977 118.648 119.600 0.042 0.000 2.108 119 M HA -0.274 4.208 4.480 0.003 0.000 0.261 119 M C 2.426 178.756 176.300 0.051 0.000 1.066 119 M CA 1.736 57.057 55.300 0.036 0.000 1.107 119 M CB -0.150 32.462 32.600 0.020 0.000 1.356 119 M HN 0.227 nan 8.290 nan 0.000 0.406 120 R N -1.037 119.496 120.500 0.054 0.000 2.083 120 R HA -0.208 4.134 4.340 0.003 0.000 0.237 120 R C 2.468 178.807 176.300 0.064 0.000 1.137 120 R CA 1.737 57.862 56.100 0.043 0.000 0.951 120 R CB -0.851 29.467 30.300 0.029 0.000 0.851 120 R HN 0.535 nan 8.270 nan 0.000 0.434 121 H N 0.628 119.698 119.070 -0.000 0.000 2.289 121 H HA -0.137 4.420 4.556 0.003 0.000 0.296 121 H C 1.963 177.290 175.328 -0.001 0.000 1.091 121 H CA 2.134 58.182 56.048 0.001 0.000 1.274 121 H CB -0.103 29.659 29.762 0.000 0.000 1.364 121 H HN -0.011 nan 8.280 nan 0.000 0.490 122 V N 1.084 121.115 119.914 0.195 0.000 2.261 122 V HA -0.232 3.890 4.120 0.003 0.000 0.246 122 V C 2.304 178.434 176.094 0.060 0.000 1.047 122 V CA 2.114 64.480 62.300 0.109 0.000 1.015 122 V CB -0.643 31.209 31.823 0.048 0.000 0.642 122 V HN 0.318 nan 8.190 nan 0.000 0.446 123 D N 0.096 120.519 120.400 0.039 0.000 2.172 123 D HA -0.198 4.444 4.640 0.003 0.000 0.196 123 D C 2.396 178.702 176.300 0.011 0.000 0.999 123 D CA 1.859 55.867 54.000 0.013 0.000 0.856 123 D CB -0.374 40.433 40.800 0.011 0.000 0.934 123 D HN 0.438 nan 8.370 nan 0.000 0.453 124 S N -0.601 115.105 115.700 0.011 0.000 2.343 124 S HA -0.179 4.292 4.470 0.003 0.000 0.219 124 S C 2.016 176.624 174.600 0.013 0.000 1.033 124 S CA 1.394 59.590 58.200 -0.007 0.000 1.014 124 S CB -0.224 62.935 63.200 -0.068 0.000 0.915 124 S HN 0.168 nan 8.310 nan 0.000 0.435 125 M N 0.708 120.327 119.600 0.030 0.000 2.106 125 M HA -0.100 4.381 4.480 0.003 0.000 0.259 125 M C 2.097 178.413 176.300 0.028 0.000 1.068 125 M CA 1.654 56.981 55.300 0.044 0.000 1.100 125 M CB -0.583 32.061 32.600 0.074 0.000 1.351 125 M HN 0.392 nan 8.290 nan 0.000 0.404 126 I N -0.323 120.247 120.570 0.000 0.000 2.202 126 I HA -0.238 3.934 4.170 0.003 0.000 0.242 126 I C 2.072 178.131 176.117 -0.096 0.000 1.091 126 I CA 1.404 62.668 61.300 -0.060 0.000 1.368 126 I CB -0.547 37.408 38.000 -0.075 0.000 1.058 126 I HN 0.330 nan 8.210 nan 0.000 0.410 127 E N 0.442 120.627 120.200 -0.024 0.000 2.265 127 E HA -0.246 4.106 4.350 0.003 0.000 0.196 127 E C 1.496 178.238 176.600 0.237 0.000 0.996 127 E CA 0.804 57.233 56.400 0.047 0.000 0.832 127 E CB -0.084 29.654 29.700 0.063 0.000 0.756 127 E HN 0.353 nan 8.360 nan 0.000 0.491 128 D N -0.280 120.218 120.400 0.163 0.000 2.378 128 D HA -0.126 4.515 4.640 0.003 0.000 0.227 128 D C -0.504 175.995 176.300 0.331 0.000 1.012 128 D CA 0.178 54.296 54.000 0.196 0.000 0.905 128 D CB 0.070 40.928 40.800 0.097 0.000 0.895 128 D HN 0.029 nan 8.370 nan 0.000 0.532 129 F N -0.992 118.961 119.950 0.004 0.000 2.905 129 F HA -0.271 4.258 4.527 0.003 0.000 0.311 129 F C -0.420 175.383 175.800 0.006 0.000 1.005 129 F CA 0.069 58.072 58.000 0.005 0.000 1.029 129 F CB -1.530 37.472 39.000 0.003 0.000 1.151 129 F HN -0.237 nan 8.300 nan 0.000 0.805 130 V N 0.000 119.961 119.914 0.078 0.000 2.409 130 V HA 0.000 4.122 4.120 0.003 0.000 0.244 130 V CA 0.000 62.334 62.300 0.057 0.000 1.235 130 V CB 0.000 31.861 31.823 0.063 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556