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 3dab_1_C DATA FIRST_RESID 23 DATA SEQUENCE QINQVRPKLP LLKILHAAGA QGEMFTVKEV MHYLGQYIMV KQLYDQQEQH DATA SEQUENCE MVYCGGDLLG ELLGRQSFSV KDPSPLYDML RKNLVXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXI 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 23 Q HA 0.000 nan 4.340 nan 0.000 0.214 23 Q C 0.000 176.020 176.000 0.033 0.000 1.003 23 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 23 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 24 I N 0.675 121.266 120.570 0.036 0.000 2.454 24 I HA -0.226 3.942 4.170 -0.004 0.000 0.254 24 I C 1.255 177.404 176.117 0.053 0.000 1.156 24 I CA 0.976 62.304 61.300 0.047 0.000 1.433 24 I CB 0.152 38.179 38.000 0.046 0.000 1.082 24 I HN 0.408 nan 8.210 nan 0.000 0.432 25 N N 0.778 119.504 118.700 0.043 0.000 2.336 25 N HA 0.045 4.783 4.740 -0.004 0.000 0.189 25 N C -0.077 175.457 175.510 0.040 0.000 1.113 25 N CA 0.467 53.543 53.050 0.043 0.000 0.858 25 N CB 0.477 38.983 38.487 0.031 0.000 0.970 25 N HN 0.474 nan 8.380 nan 0.000 0.471 26 Q N 0.846 120.669 119.800 0.038 0.000 3.412 26 Q HA 0.215 4.553 4.340 -0.004 0.000 0.219 26 Q C -1.242 174.779 176.000 0.035 0.000 0.913 26 Q CA -0.304 55.514 55.803 0.025 0.000 0.722 26 Q CB 1.889 30.631 28.738 0.007 0.000 1.385 26 Q HN -0.008 nan 8.270 nan 0.000 0.461 27 V N -1.126 118.826 119.914 0.064 0.000 2.581 27 V HA 0.665 4.783 4.120 -0.004 0.000 0.303 27 V C -0.453 175.694 176.094 0.088 0.000 1.041 27 V CA -1.047 61.297 62.300 0.074 0.000 0.907 27 V CB 2.118 33.995 31.823 0.090 0.000 0.994 27 V HN 0.598 nan 8.190 nan 0.000 0.442 28 R N 4.123 124.659 120.500 0.060 0.000 2.287 28 R HA 0.505 4.843 4.340 -0.004 0.000 0.316 28 R C -2.741 173.596 176.300 0.062 0.000 1.050 28 R CA -1.872 54.260 56.100 0.055 0.000 0.983 28 R CB 1.262 31.572 30.300 0.016 0.000 1.140 28 R HN 0.612 nan 8.270 nan 0.000 0.528 29 P HA -0.012 nan 4.420 nan 0.000 0.268 29 P C -0.673 176.628 177.300 0.002 0.000 1.205 29 P CA -0.001 63.119 63.100 0.033 0.000 0.771 29 P CB 0.637 32.342 31.700 0.008 0.000 0.858 30 K N 1.857 122.244 120.400 -0.021 0.000 2.230 30 K HA 0.056 4.374 4.320 -0.004 0.000 0.253 30 K C 1.389 177.965 176.600 -0.041 0.000 1.008 30 K CA -0.319 55.953 56.287 -0.025 0.000 0.910 30 K CB 0.165 32.648 32.500 -0.029 0.000 0.994 30 K HN 0.417 nan 8.250 nan 0.000 0.495 31 L N 3.147 124.352 121.223 -0.030 0.000 1.990 31 L HA -0.175 4.163 4.340 -0.004 0.000 0.213 31 L C -0.733 176.106 176.870 -0.052 0.000 1.072 31 L CA 1.651 56.474 54.840 -0.029 0.000 0.755 31 L CB -0.748 41.304 42.059 -0.011 0.000 0.889 31 L HN 0.622 nan 8.230 nan 0.000 0.432 32 P HA -0.221 nan 4.420 nan 0.000 0.215 32 P C 1.816 179.045 177.300 -0.118 0.000 1.153 32 P CA 1.376 64.436 63.100 -0.068 0.000 0.853 32 P CB -0.176 31.491 31.700 -0.056 0.000 0.788 33 L N -0.761 120.383 121.223 -0.131 0.000 2.083 33 L HA -0.095 4.242 4.340 -0.004 0.000 0.209 33 L C 2.370 179.098 176.870 -0.237 0.000 1.083 33 L CA 1.503 56.232 54.840 -0.185 0.000 0.752 33 L CB -1.696 40.269 42.059 -0.157 0.000 0.899 33 L HN -0.162 nan 8.230 nan 0.000 0.433 34 L N -0.403 120.693 121.223 -0.212 0.000 2.056 34 L HA -0.191 4.147 4.340 -0.004 0.000 0.207 34 L C 2.445 179.055 176.870 -0.434 0.000 1.078 34 L CA 1.762 56.403 54.840 -0.332 0.000 0.749 34 L CB -0.687 41.238 42.059 -0.223 0.000 0.901 34 L HN 0.267 nan 8.230 nan 0.000 0.433 35 K N -0.494 119.785 120.400 -0.202 0.000 2.032 35 K HA -0.192 4.125 4.320 -0.004 0.000 0.209 35 K C 2.095 178.636 176.600 -0.098 0.000 1.048 35 K CA 1.974 58.220 56.287 -0.069 0.000 0.927 35 K CB -0.416 32.073 32.500 -0.018 0.000 0.712 35 K HN 0.312 nan 8.250 nan 0.000 0.441 36 I N 1.349 121.780 120.570 -0.233 0.000 2.118 36 I HA -0.337 3.830 4.170 -0.004 0.000 0.241 36 I C 2.309 178.245 176.117 -0.302 0.000 1.070 36 I CA 1.458 62.484 61.300 -0.456 0.000 1.327 36 I CB -0.366 37.201 38.000 -0.721 0.000 1.034 36 I HN 0.154 nan 8.210 nan 0.000 0.405 37 L N -0.520 120.510 121.223 -0.321 0.000 2.046 37 L HA -0.257 4.081 4.340 -0.004 0.000 0.208 37 L C 2.747 179.489 176.870 -0.214 0.000 1.077 37 L CA 1.252 55.902 54.840 -0.316 0.000 0.747 37 L CB -1.097 40.636 42.059 -0.543 0.000 0.896 37 L HN 0.353 nan 8.230 nan 0.000 0.432 38 H N 0.052 119.030 119.070 -0.154 0.000 2.353 38 H HA -0.086 4.468 4.556 -0.004 0.000 0.300 38 H C 2.301 177.617 175.328 -0.021 0.000 1.090 38 H CA 1.328 57.321 56.048 -0.091 0.000 1.327 38 H CB -0.347 29.393 29.762 -0.036 0.000 1.383 38 H HN 0.325 nan 8.280 nan 0.000 0.508 39 A N 0.740 123.664 122.820 0.172 0.000 2.019 39 A HA -0.024 4.293 4.320 -0.004 0.000 0.219 39 A C 2.428 180.132 177.584 0.200 0.000 1.164 39 A CA 1.447 53.600 52.037 0.194 0.000 0.644 39 A CB -0.577 18.594 19.000 0.284 0.000 0.805 39 A HN 0.415 nan 8.150 nan 0.000 0.449 40 A N -1.967 120.986 122.820 0.222 0.000 2.251 40 A HA 0.432 4.749 4.320 -0.004 0.000 0.209 40 A C 1.618 179.354 177.584 0.253 0.000 1.187 40 A CA 1.123 53.308 52.037 0.245 0.000 0.823 40 A CB -0.765 18.423 19.000 0.314 0.000 0.846 40 A HN 1.815 nan 8.150 nan 0.000 0.486 41 G N -2.163 106.709 108.800 0.120 0.000 2.163 41 G HA2 0.150 4.108 3.960 -0.004 0.000 0.213 41 G HA3 0.150 4.108 3.960 -0.004 0.000 0.213 41 G C 0.368 175.204 174.900 -0.107 0.000 0.991 41 G CA 0.079 45.238 45.100 0.099 0.000 0.653 41 G HN 1.496 nan 8.290 nan 0.000 0.518 42 A N -0.129 122.389 122.820 -0.503 0.000 2.425 42 A HA 0.665 4.983 4.320 -0.004 0.000 0.249 42 A C 0.420 178.003 177.584 -0.001 0.000 1.084 42 A CA 0.425 51.994 52.037 -0.780 0.000 0.781 42 A CB 0.332 18.673 19.000 -1.098 0.000 1.019 42 A HN 0.534 nan 8.150 nan 0.000 0.490 43 Q N 0.780 120.667 119.800 0.144 0.000 2.325 43 Q HA 0.569 4.907 4.340 -0.004 0.000 0.270 43 Q C 0.229 176.353 176.000 0.206 0.000 1.020 43 Q CA 0.040 55.938 55.803 0.157 0.000 0.785 43 Q CB 2.024 30.810 28.738 0.081 0.000 1.259 43 Q HN 1.709 nan 8.270 nan 0.000 0.452 44 G N 1.663 110.565 108.800 0.171 0.000 2.526 44 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.250 44 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.250 44 G C -0.294 174.609 174.900 0.005 0.000 1.289 44 G CA -0.502 44.596 45.100 -0.004 0.000 0.947 44 G HN 0.654 nan 8.290 nan 0.000 0.517 45 E N -1.074 118.969 120.200 -0.262 0.000 2.641 45 E HA 0.447 4.795 4.350 -0.004 0.000 0.224 45 E C 1.148 177.519 176.600 -0.381 0.000 0.951 45 E CA 0.733 57.030 56.400 -0.172 0.000 1.102 45 E CB 1.024 30.707 29.700 -0.029 0.000 1.091 45 E HN 1.203 nan 8.360 nan 0.000 0.507 46 M N 1.011 120.140 119.600 -0.785 0.000 2.259 46 M HA 0.690 5.168 4.480 -0.004 0.000 0.304 46 M C -1.527 174.264 176.300 -0.849 0.000 1.019 46 M CA -0.471 54.502 55.300 -0.546 0.000 0.922 46 M CB 0.221 32.660 32.600 -0.268 0.000 1.600 46 M HN 0.039 nan 8.290 nan 0.000 0.433 47 F N 0.434 120.396 119.950 0.020 0.000 2.650 47 F HA 0.812 5.337 4.527 -0.003 0.000 0.320 47 F C 1.097 176.920 175.800 0.038 0.000 1.091 47 F CA -0.570 57.455 58.000 0.042 0.000 0.962 47 F CB 1.866 40.901 39.000 0.059 0.000 1.363 47 F HN 0.850 nan 8.300 nan 0.000 0.482 48 T N -1.939 112.764 114.554 0.248 0.000 2.754 48 T HA 0.301 4.649 4.350 -0.004 0.000 0.286 48 T C 0.837 175.634 174.700 0.161 0.000 0.997 48 T CA -0.614 61.579 62.100 0.156 0.000 0.982 48 T CB 1.056 69.992 68.868 0.113 0.000 1.027 48 T HN 0.344 nan 8.240 nan 0.000 0.529 49 V N 0.764 120.742 119.914 0.107 0.000 2.453 49 V HA -0.105 4.013 4.120 -0.004 0.000 0.247 49 V C 3.051 179.190 176.094 0.075 0.000 1.048 49 V CA 1.943 64.292 62.300 0.083 0.000 1.049 49 V CB -0.963 30.904 31.823 0.075 0.000 0.672 49 V HN 1.008 nan 8.190 nan 0.000 0.457 50 K N 0.080 120.525 120.400 0.076 0.000 2.034 50 K HA -0.294 4.023 4.320 -0.004 0.000 0.214 50 K C 2.016 178.663 176.600 0.077 0.000 1.051 50 K CA 2.453 58.779 56.287 0.065 0.000 0.931 50 K CB -0.608 31.921 32.500 0.048 0.000 0.715 50 K HN 0.761 nan 8.250 nan 0.000 0.446 51 E N -0.532 119.737 120.200 0.115 0.000 2.031 51 E HA -0.125 4.223 4.350 -0.004 0.000 0.193 51 E C 2.147 178.849 176.600 0.171 0.000 0.994 51 E CA 1.656 58.161 56.400 0.175 0.000 0.800 51 E CB -0.284 29.616 29.700 0.334 0.000 0.752 51 E HN 0.284 nan 8.360 nan 0.000 0.447 52 V N 1.297 121.255 119.914 0.073 0.000 2.282 52 V HA -0.325 3.793 4.120 -0.004 0.000 0.249 52 V C 2.321 178.405 176.094 -0.018 0.000 1.057 52 V CA 1.565 63.836 62.300 -0.048 0.000 1.032 52 V CB -0.377 31.408 31.823 -0.063 0.000 0.645 52 V HN 0.356 nan 8.190 nan 0.000 0.447 53 M N -0.725 118.875 119.600 0.001 0.000 2.099 53 M HA -0.141 4.337 4.480 -0.004 0.000 0.262 53 M C 2.205 178.504 176.300 -0.002 0.000 1.067 53 M CA 2.163 57.454 55.300 -0.014 0.000 1.124 53 M CB -1.651 30.951 32.600 0.004 0.000 1.353 53 M HN 0.584 nan 8.290 nan 0.000 0.410 54 H N 0.066 119.085 119.070 -0.085 0.000 2.265 54 H HA -0.230 4.324 4.556 -0.004 0.000 0.295 54 H C 1.765 176.986 175.328 -0.178 0.000 1.084 54 H CA 2.479 58.422 56.048 -0.175 0.000 1.261 54 H CB -0.395 29.178 29.762 -0.316 0.000 1.360 54 H HN 0.297 nan 8.280 nan 0.000 0.487 55 Y N -0.113 120.146 120.300 -0.069 0.000 2.293 55 Y HA -0.098 4.449 4.550 -0.004 0.000 0.291 55 Y C 2.688 178.527 175.900 -0.102 0.000 1.137 55 Y CA 0.946 58.976 58.100 -0.116 0.000 1.202 55 Y CB -0.362 38.043 38.460 -0.091 0.000 0.990 55 Y HN 0.230 nan 8.280 nan 0.000 0.537 56 L N -1.003 120.238 121.223 0.031 0.000 2.046 56 L HA -0.200 4.138 4.340 -0.004 0.000 0.208 56 L C 2.595 179.506 176.870 0.068 0.000 1.077 56 L CA 1.484 56.331 54.840 0.011 0.000 0.747 56 L CB -0.905 41.126 42.059 -0.048 0.000 0.896 56 L HN 0.344 nan 8.230 nan 0.000 0.432 57 G N -1.491 107.302 108.800 -0.013 0.000 2.408 57 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.217 57 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.217 57 G C 1.452 176.336 174.900 -0.027 0.000 1.150 57 G CA 0.158 45.243 45.100 -0.025 0.000 0.776 57 G HN 0.277 nan 8.290 nan 0.000 0.542 58 Q N -0.522 119.218 119.800 -0.100 0.000 2.119 58 Q HA -0.074 4.264 4.340 -0.004 0.000 0.201 58 Q C 2.118 178.171 176.000 0.088 0.000 0.972 58 Q CA 0.905 56.677 55.803 -0.051 0.000 0.847 58 Q CB -0.514 28.151 28.738 -0.122 0.000 0.903 58 Q HN 0.689 nan 8.270 nan 0.000 0.433 59 Y N 1.155 121.464 120.300 0.014 0.000 2.114 59 Y HA -0.202 4.346 4.550 -0.003 0.000 0.284 59 Y C 2.137 178.064 175.900 0.045 0.000 1.143 59 Y CA 1.428 59.548 58.100 0.033 0.000 1.135 59 Y CB -0.316 38.159 38.460 0.026 0.000 0.980 59 Y HN -0.023 nan 8.280 nan 0.000 0.499 60 I N -0.195 120.510 120.570 0.225 0.000 2.208 60 I HA -0.371 3.797 4.170 -0.004 0.000 0.245 60 I C 2.690 178.881 176.117 0.122 0.000 1.097 60 I CA 1.574 62.966 61.300 0.154 0.000 1.363 60 I CB -0.403 37.729 38.000 0.221 0.000 1.051 60 I HN 0.405 nan 8.210 nan 0.000 0.413 61 M N 0.124 119.815 119.600 0.152 0.000 2.086 61 M HA -0.165 4.312 4.480 -0.004 0.000 0.261 61 M C 2.404 178.743 176.300 0.066 0.000 1.067 61 M CA 1.873 57.301 55.300 0.214 0.000 1.116 61 M CB -0.401 32.278 32.600 0.131 0.000 1.348 61 M HN 0.160 nan 8.290 nan 0.000 0.407 62 V N 0.724 120.629 119.914 -0.014 0.000 2.548 62 V HA -0.192 3.926 4.120 -0.004 0.000 0.249 62 V C 1.834 177.849 176.094 -0.131 0.000 1.055 62 V CA 1.539 63.804 62.300 -0.058 0.000 1.065 62 V CB -0.392 31.404 31.823 -0.045 0.000 0.681 62 V HN 0.480 nan 8.190 nan 0.000 0.462 63 K N -0.668 119.598 120.400 -0.223 0.000 2.444 63 K HA 0.132 4.450 4.320 -0.004 0.000 0.193 63 K C 0.185 176.669 176.600 -0.193 0.000 1.024 63 K CA -0.083 56.058 56.287 -0.243 0.000 1.077 63 K CB 0.227 32.490 32.500 -0.396 0.000 0.833 63 K HN 0.338 nan 8.250 nan 0.000 0.517 64 Q N 0.360 120.041 119.800 -0.198 0.000 2.452 64 Q HA -0.194 4.144 4.340 -0.004 0.000 0.318 64 Q C 0.409 176.203 176.000 -0.344 0.000 1.386 64 Q CA 0.599 56.191 55.803 -0.351 0.000 0.872 64 Q CB -1.940 26.615 28.738 -0.305 0.000 1.151 64 Q HN 0.441 nan 8.270 nan 0.000 0.417 65 L N -0.767 120.333 121.223 -0.206 0.000 2.477 65 L HA 0.019 4.357 4.340 -0.004 0.000 0.220 65 L C 1.071 177.911 176.870 -0.050 0.000 1.106 65 L CA 0.147 54.937 54.840 -0.084 0.000 0.851 65 L CB -0.174 41.891 42.059 0.010 0.000 0.994 65 L HN 0.356 nan 8.230 nan 0.000 0.462 66 Y N -0.616 119.653 120.300 -0.052 0.000 2.336 66 Y HA 0.338 4.886 4.550 -0.003 0.000 0.331 66 Y C 0.082 175.973 175.900 -0.015 0.000 1.211 66 Y CA -1.902 56.149 58.100 -0.081 0.000 1.346 66 Y CB -0.131 38.272 38.460 -0.094 0.000 1.271 66 Y HN -0.074 nan 8.280 nan 0.000 0.538 67 D N 2.433 122.926 120.400 0.154 0.000 2.390 67 D HA 0.026 4.664 4.640 -0.004 0.000 0.249 67 D C 0.696 177.074 176.300 0.130 0.000 1.144 67 D CA 0.093 54.164 54.000 0.118 0.000 0.880 67 D CB 1.123 42.036 40.800 0.188 0.000 1.182 67 D HN 0.765 nan 8.370 nan 0.000 0.451 68 Q N 1.456 121.276 119.800 0.033 0.000 2.197 68 Q HA -0.214 4.124 4.340 -0.004 0.000 0.207 68 Q C 1.345 177.399 176.000 0.090 0.000 0.984 68 Q CA 1.262 57.108 55.803 0.073 0.000 0.869 68 Q CB 0.153 28.891 28.738 0.001 0.000 0.906 68 Q HN 0.646 nan 8.270 nan 0.000 0.426 69 Q N -0.171 119.662 119.800 0.054 0.000 2.226 69 Q HA 0.043 4.380 4.340 -0.004 0.000 0.199 69 Q C 0.201 176.230 176.000 0.047 0.000 0.945 69 Q CA 0.673 56.502 55.803 0.042 0.000 0.861 69 Q CB 0.600 29.351 28.738 0.021 0.000 0.953 69 Q HN 0.209 nan 8.270 nan 0.000 0.490 70 E N 1.939 122.155 120.200 0.027 0.000 2.546 70 E HA 0.169 4.517 4.350 -0.004 0.000 0.227 70 E C 0.276 176.798 176.600 -0.132 0.000 1.009 70 E CA -0.119 56.257 56.400 -0.040 0.000 0.813 70 E CB 0.940 30.578 29.700 -0.104 0.000 1.269 70 E HN 0.267 nan 8.360 nan 0.000 0.432 71 Q N 0.491 120.286 119.800 -0.008 0.000 2.472 71 Q HA -0.084 4.254 4.340 -0.004 0.000 0.208 71 Q C 1.450 177.404 176.000 -0.077 0.000 0.958 71 Q CA 0.569 56.376 55.803 0.007 0.000 0.932 71 Q CB 0.064 28.780 28.738 -0.037 0.000 1.007 71 Q HN 0.565 nan 8.270 nan 0.000 0.508 72 H N -1.360 117.678 119.070 -0.054 0.000 2.547 72 H HA 0.124 4.678 4.556 -0.003 0.000 0.272 72 H C 0.268 175.495 175.328 -0.169 0.000 0.989 72 H CA 0.045 56.037 56.048 -0.094 0.000 1.214 72 H CB 0.122 29.849 29.762 -0.059 0.000 1.389 72 H HN 0.057 nan 8.280 nan 0.000 0.577 73 M N 2.405 121.651 119.600 -0.590 0.000 2.144 73 M HA 0.250 4.728 4.480 -0.004 0.000 0.356 73 M C -0.656 175.308 176.300 -0.561 0.000 1.217 73 M CA -0.821 54.121 55.300 -0.595 0.000 1.087 73 M CB 2.059 34.321 32.600 -0.563 0.000 1.609 73 M HN -0.128 nan 8.290 nan 0.000 0.467 74 V N 5.343 124.775 119.914 -0.804 0.000 2.370 74 V HA 0.341 4.458 4.120 -0.004 0.000 0.283 74 V C -1.007 174.694 176.094 -0.654 0.000 1.023 74 V CA -0.609 61.299 62.300 -0.653 0.000 0.857 74 V CB 0.988 32.284 31.823 -0.879 0.000 0.985 74 V HN 0.628 nan 8.190 nan 0.000 0.443 75 Y N 3.605 123.839 120.300 -0.111 0.000 2.369 75 Y HA 0.409 4.957 4.550 -0.003 0.000 0.337 75 Y C 0.900 176.799 175.900 -0.002 0.000 0.961 75 Y CA -0.797 57.275 58.100 -0.046 0.000 1.186 75 Y CB 1.325 39.751 38.460 -0.057 0.000 1.139 75 Y HN 0.811 nan 8.280 nan 0.000 0.494 76 C N -0.624 118.766 119.300 0.150 0.000 3.365 76 C HA 0.560 5.017 4.460 -0.004 0.000 0.266 76 C C 1.118 176.181 174.990 0.122 0.000 1.631 76 C CA -0.758 58.344 59.018 0.141 0.000 1.789 76 C CB -0.828 27.026 27.740 0.189 0.000 3.088 76 C HN 0.977 nan 8.230 nan 0.000 0.547 77 G N 0.458 109.329 108.800 0.118 0.000 2.380 77 G HA2 0.435 4.393 3.960 -0.004 0.000 0.242 77 G HA3 0.435 4.393 3.960 -0.004 0.000 0.242 77 G C 1.210 176.150 174.900 0.065 0.000 1.298 77 G CA 0.760 45.913 45.100 0.088 0.000 0.878 77 G HN 1.799 nan 8.290 nan 0.000 0.542 78 G N 1.223 110.055 108.800 0.054 0.000 2.184 78 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.264 78 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.264 78 G C 0.323 175.253 174.900 0.051 0.000 0.975 78 G CA 0.566 45.691 45.100 0.043 0.000 0.642 78 G HN 0.882 nan 8.290 nan 0.000 0.536 79 D N -0.413 120.030 120.400 0.071 0.000 2.277 79 D HA 0.430 5.068 4.640 -0.004 0.000 0.250 79 D C 1.576 177.932 176.300 0.094 0.000 1.032 79 D CA -0.596 53.462 54.000 0.096 0.000 0.947 79 D CB 1.438 42.318 40.800 0.133 0.000 1.159 79 D HN 0.009 nan 8.370 nan 0.000 0.460 80 L N 3.751 125.037 121.223 0.104 0.000 2.081 80 L HA -0.175 4.163 4.340 -0.004 0.000 0.212 80 L C 2.107 178.999 176.870 0.036 0.000 1.080 80 L CA 1.511 56.387 54.840 0.059 0.000 0.754 80 L CB -0.813 41.275 42.059 0.047 0.000 0.893 80 L HN 0.541 nan 8.230 nan 0.000 0.433 81 L N -0.311 120.960 121.223 0.081 0.000 2.046 81 L HA -0.038 4.299 4.340 -0.004 0.000 0.208 81 L C 2.331 179.232 176.870 0.051 0.000 1.077 81 L CA 2.112 56.980 54.840 0.048 0.000 0.747 81 L CB -1.439 40.718 42.059 0.164 0.000 0.896 81 L HN 0.301 nan 8.230 nan 0.000 0.432 82 G N -1.308 107.544 108.800 0.087 0.000 2.418 82 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.217 82 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.217 82 G C 1.479 176.403 174.900 0.040 0.000 1.158 82 G CA 0.695 45.841 45.100 0.077 0.000 0.771 82 G HN 0.544 nan 8.290 nan 0.000 0.545 83 E N 0.070 120.288 120.200 0.031 0.000 2.058 83 E HA -0.119 4.229 4.350 -0.004 0.000 0.194 83 E C 2.525 179.122 176.600 -0.007 0.000 0.997 83 E CA 0.786 57.194 56.400 0.013 0.000 0.801 83 E CB -0.223 29.484 29.700 0.012 0.000 0.746 83 E HN 0.444 nan 8.360 nan 0.000 0.450 84 L N 0.455 121.664 121.223 -0.023 0.000 2.046 84 L HA -0.210 4.128 4.340 -0.004 0.000 0.208 84 L C 2.628 179.465 176.870 -0.056 0.000 1.077 84 L CA 0.953 55.763 54.840 -0.049 0.000 0.747 84 L CB -0.322 41.690 42.059 -0.080 0.000 0.896 84 L HN 0.275 nan 8.230 nan 0.000 0.432 85 L N -0.442 120.747 121.223 -0.057 0.000 2.291 85 L HA -0.011 4.327 4.340 -0.004 0.000 0.214 85 L C 1.448 178.299 176.870 -0.031 0.000 1.120 85 L CA 0.677 55.474 54.840 -0.071 0.000 0.799 85 L CB -0.704 41.308 42.059 -0.078 0.000 0.925 85 L HN 0.523 nan 8.230 nan 0.000 0.446 86 G N 1.021 109.816 108.800 -0.008 0.000 2.221 86 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.265 86 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.265 86 G C 0.128 175.042 174.900 0.023 0.000 1.041 86 G CA 0.200 45.304 45.100 0.007 0.000 0.807 86 G HN 0.413 nan 8.290 nan 0.000 0.502 87 R N -1.766 118.758 120.500 0.039 0.000 2.739 87 R HA 0.428 4.765 4.340 -0.004 0.000 0.271 87 R C 0.461 176.814 176.300 0.087 0.000 1.010 87 R CA -0.992 55.147 56.100 0.064 0.000 0.897 87 R CB 0.791 31.139 30.300 0.080 0.000 1.236 87 R HN 0.054 nan 8.270 nan 0.000 0.466 88 Q N -0.003 119.855 119.800 0.097 0.000 2.354 88 Q HA 0.093 4.431 4.340 -0.004 0.000 0.203 88 Q C 0.290 176.375 176.000 0.142 0.000 0.933 88 Q CA 0.736 56.611 55.803 0.119 0.000 0.901 88 Q CB 0.651 29.461 28.738 0.121 0.000 1.007 88 Q HN 0.665 nan 8.270 nan 0.000 0.495 89 S N -0.623 115.142 115.700 0.109 0.000 2.588 89 S HA 0.742 5.210 4.470 -0.004 0.000 0.269 89 S C -0.889 173.772 174.600 0.101 0.000 1.157 89 S CA -1.013 57.173 58.200 -0.023 0.000 0.824 89 S CB 1.636 64.745 63.200 -0.151 0.000 1.126 89 S HN 0.205 nan 8.310 nan 0.000 0.464 90 F N -1.232 118.617 119.950 -0.169 0.000 2.713 90 F HA 0.846 5.371 4.527 -0.003 0.000 0.311 90 F C -0.857 174.879 175.800 -0.106 0.000 1.141 90 F CA -0.786 57.157 58.000 -0.095 0.000 0.939 90 F CB 1.332 40.306 39.000 -0.043 0.000 1.325 90 F HN 0.720 nan 8.300 nan 0.000 0.453 91 S N 1.366 117.088 115.700 0.038 0.000 2.437 91 S HA 0.389 4.857 4.470 -0.004 0.000 0.305 91 S C 0.593 175.285 174.600 0.152 0.000 1.109 91 S CA -0.097 58.111 58.200 0.013 0.000 1.099 91 S CB 1.478 64.764 63.200 0.142 0.000 1.004 91 S HN 1.565 nan 8.310 nan 0.000 0.475 92 V N 5.641 125.592 119.914 0.062 0.000 2.913 92 V HA 0.033 4.151 4.120 -0.004 0.000 0.260 92 V C 1.620 177.801 176.094 0.146 0.000 1.098 92 V CA 1.632 64.036 62.300 0.173 0.000 1.121 92 V CB -0.647 31.241 31.823 0.107 0.000 0.714 92 V HN 0.895 nan 8.190 nan 0.000 0.487 93 K N 0.033 120.496 120.400 0.105 0.000 2.366 93 K HA 0.036 4.354 4.320 -0.004 0.000 0.198 93 K C 0.595 177.230 176.600 0.058 0.000 1.044 93 K CA 0.932 57.243 56.287 0.041 0.000 0.973 93 K CB 0.081 32.540 32.500 -0.068 0.000 0.767 93 K HN 0.434 nan 8.250 nan 0.000 0.475 94 D N 0.363 120.826 120.400 0.106 0.000 2.613 94 D HA 0.094 4.732 4.640 -0.004 0.000 0.312 94 D C -2.210 174.184 176.300 0.158 0.000 1.202 94 D CA -1.852 52.209 54.000 0.101 0.000 0.825 94 D CB 0.963 41.812 40.800 0.081 0.000 1.113 94 D HN -0.060 nan 8.370 nan 0.000 0.502 95 P HA 0.070 nan 4.420 nan 0.000 0.256 95 P C 1.043 178.484 177.300 0.237 0.000 1.335 95 P CA 0.010 63.267 63.100 0.263 0.000 0.808 95 P CB 0.447 32.357 31.700 0.350 0.000 1.305 96 S N 1.925 117.716 115.700 0.151 0.000 2.365 96 S HA -0.097 4.370 4.470 -0.004 0.000 0.225 96 S C -0.532 174.114 174.600 0.077 0.000 1.039 96 S CA 1.724 59.993 58.200 0.114 0.000 1.033 96 S CB -1.833 61.401 63.200 0.056 0.000 0.887 96 S HN 0.366 nan 8.310 nan 0.000 0.447 97 P HA -0.008 nan 4.420 nan 0.000 0.220 97 P C 1.465 178.659 177.300 -0.176 0.000 1.148 97 P CA 0.478 63.544 63.100 -0.056 0.000 0.803 97 P CB -0.019 31.654 31.700 -0.045 0.000 0.782 98 L N -1.553 119.495 121.223 -0.292 0.000 2.027 98 L HA -0.126 4.212 4.340 -0.004 0.000 0.206 98 L C 2.186 178.856 176.870 -0.334 0.000 1.074 98 L CA 1.903 56.461 54.840 -0.470 0.000 0.745 98 L CB -1.360 40.324 42.059 -0.625 0.000 0.898 98 L HN -0.102 nan 8.230 nan 0.000 0.433 99 Y N -0.076 120.143 120.300 -0.136 0.000 2.242 99 Y HA -0.196 4.352 4.550 -0.004 0.000 0.291 99 Y C 2.412 178.268 175.900 -0.074 0.000 1.137 99 Y CA 1.360 59.410 58.100 -0.084 0.000 1.181 99 Y CB -0.497 37.931 38.460 -0.053 0.000 0.989 99 Y HN 0.265 nan 8.280 nan 0.000 0.527 100 D N -0.219 120.213 120.400 0.054 0.000 2.104 100 D HA -0.233 4.404 4.640 -0.004 0.000 0.194 100 D C 2.225 178.505 176.300 -0.034 0.000 0.994 100 D CA 1.364 55.369 54.000 0.008 0.000 0.830 100 D CB -0.416 40.381 40.800 -0.006 0.000 0.959 100 D HN 0.258 nan 8.370 nan 0.000 0.452 101 M N 0.531 120.080 119.600 -0.086 0.000 2.086 101 M HA -0.124 4.354 4.480 -0.004 0.000 0.261 101 M C 2.137 178.377 176.300 -0.101 0.000 1.067 101 M CA 1.144 56.382 55.300 -0.105 0.000 1.116 101 M CB -0.491 32.015 32.600 -0.156 0.000 1.348 101 M HN 0.006 nan 8.290 nan 0.000 0.407 102 L N -0.355 120.791 121.223 -0.129 0.000 2.083 102 L HA -0.223 4.115 4.340 -0.004 0.000 0.209 102 L C 2.603 179.445 176.870 -0.047 0.000 1.083 102 L CA 1.230 56.001 54.840 -0.115 0.000 0.752 102 L CB -0.596 41.355 42.059 -0.181 0.000 0.899 102 L HN 0.326 nan 8.230 nan 0.000 0.433 103 R N 0.149 120.642 120.500 -0.012 0.000 2.096 103 R HA -0.158 4.180 4.340 -0.004 0.000 0.235 103 R C 2.221 178.517 176.300 -0.005 0.000 1.127 103 R CA 1.266 57.372 56.100 0.009 0.000 0.968 103 R CB -0.145 30.171 30.300 0.026 0.000 0.861 103 R HN 0.314 nan 8.270 nan 0.000 0.440 104 K N -0.217 120.172 120.400 -0.018 0.000 2.296 104 K HA 0.022 4.340 4.320 -0.004 0.000 0.200 104 K C 1.046 177.630 176.600 -0.026 0.000 1.048 104 K CA 0.713 56.988 56.287 -0.021 0.000 0.966 104 K CB 0.212 32.697 32.500 -0.025 0.000 0.754 104 K HN 0.171 nan 8.250 nan 0.000 0.466 105 N N 0.293 118.971 118.700 -0.038 0.000 2.187 105 N HA 0.103 4.841 4.740 -0.004 0.000 0.212 105 N C -0.599 174.890 175.510 -0.034 0.000 1.152 105 N CA 0.148 53.172 53.050 -0.044 0.000 0.872 105 N CB 0.912 39.358 38.487 -0.069 0.000 1.025 105 N HN 0.047 nan 8.380 nan 0.000 0.514 106 L N 1.739 122.950 121.223 -0.020 0.000 2.371 106 L HA 0.430 4.767 4.340 -0.004 0.000 0.262 106 L C -0.255 176.618 176.870 0.005 0.000 1.054 106 L CA -0.336 54.504 54.840 -0.000 0.000 0.924 106 L CB 1.054 43.117 42.059 0.008 0.000 1.295 106 L HN -0.297 nan 8.230 nan 0.000 0.441 500 I N 0.000 120.581 120.570 0.018 0.000 2.984 500 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 500 I CA 0.000 61.314 61.300 0.023 0.000 1.566 500 I CB 0.000 38.018 38.000 0.030 0.000 1.214 500 I HN 0.000 nan 8.210 nan 0.000 0.494