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_G DATA FIRST_RESID 23 DATA SEQUENCE QINQVRPKLP LLKILHAAGA QGEMFTVKEV MHYLGQYIMV KQLYDQQEQH DATA SEQUENCE MVYCGGDLLG ELLGRQSFSV KDPSPLYDML RKNLVTLXXX 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 0.000 176.003 176.000 0.005 0.000 1.003 23 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 23 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 24 I N -0.031 120.541 120.570 0.003 0.000 2.202 24 I HA -0.082 4.090 4.170 0.003 0.000 0.242 24 I C 0.974 177.101 176.117 0.016 0.000 1.091 24 I CA 1.046 62.352 61.300 0.009 0.000 1.368 24 I CB -1.202 36.801 38.000 0.006 0.000 1.058 24 I HN 0.520 nan 8.210 nan 0.000 0.410 25 N N 0.550 119.254 118.700 0.006 0.000 2.467 25 N HA 0.171 4.913 4.740 0.003 0.000 0.262 25 N C 0.835 176.360 175.510 0.025 0.000 1.234 25 N CA 0.049 53.108 53.050 0.015 0.000 0.952 25 N CB 1.203 39.675 38.487 -0.026 0.000 1.158 25 N HN 0.474 nan 8.380 nan 0.000 0.463 26 Q N -0.391 119.438 119.800 0.049 0.000 2.431 26 Q HA 0.178 4.520 4.340 0.003 0.000 0.244 26 Q C -0.093 175.938 176.000 0.052 0.000 0.880 26 Q CA 0.240 56.072 55.803 0.049 0.000 0.954 26 Q CB 0.949 29.723 28.738 0.060 0.000 1.105 26 Q HN 0.570 nan 8.270 nan 0.000 0.558 27 V N -1.968 117.991 119.914 0.075 0.000 3.049 27 V HA 0.593 4.715 4.120 0.003 0.000 0.309 27 V C -1.354 174.799 176.094 0.098 0.000 1.148 27 V CA -1.265 61.084 62.300 0.081 0.000 0.990 27 V CB 2.363 34.242 31.823 0.094 0.000 1.039 27 V HN 0.076 nan 8.190 nan 0.000 0.430 28 R N 3.527 124.070 120.500 0.071 0.000 2.310 28 R HA 0.618 4.960 4.340 0.003 0.000 0.324 28 R C -2.774 173.572 176.300 0.077 0.000 0.955 28 R CA -2.039 54.105 56.100 0.073 0.000 0.830 28 R CB 2.192 32.508 30.300 0.026 0.000 1.154 28 R HN 0.678 nan 8.270 nan 0.000 0.458 29 P HA 0.088 nan 4.420 nan 0.000 0.276 29 P C -0.943 176.359 177.300 0.003 0.000 1.230 29 P CA -0.157 62.965 63.100 0.036 0.000 0.776 29 P CB 0.792 32.495 31.700 0.006 0.000 0.888 30 K N 1.702 122.092 120.400 -0.016 0.000 2.336 30 K HA -0.002 4.320 4.320 0.003 0.000 0.262 30 K C 1.427 178.006 176.600 -0.036 0.000 0.992 30 K CA -0.561 55.713 56.287 -0.021 0.000 0.927 30 K CB 0.053 32.539 32.500 -0.024 0.000 0.956 30 K HN 0.270 nan 8.250 nan 0.000 0.495 31 L N 4.593 125.800 121.223 -0.026 0.000 1.991 31 L HA -0.219 4.123 4.340 0.003 0.000 0.221 31 L C -0.948 175.893 176.870 -0.049 0.000 1.079 31 L CA 2.186 57.010 54.840 -0.027 0.000 0.778 31 L CB -0.998 41.055 42.059 -0.010 0.000 0.893 31 L HN 0.671 nan 8.230 nan 0.000 0.437 32 P HA -0.196 nan 4.420 nan 0.000 0.215 32 P C 2.061 179.289 177.300 -0.121 0.000 1.153 32 P CA 1.464 64.522 63.100 -0.070 0.000 0.853 32 P CB -0.177 31.486 31.700 -0.060 0.000 0.788 33 L N -0.782 120.364 121.223 -0.128 0.000 2.109 33 L HA -0.035 4.307 4.340 0.003 0.000 0.207 33 L C 2.429 179.170 176.870 -0.214 0.000 1.086 33 L CA 1.309 56.042 54.840 -0.178 0.000 0.760 33 L CB -1.689 40.284 42.059 -0.143 0.000 0.910 33 L HN -0.176 nan 8.230 nan 0.000 0.437 34 L N -0.364 120.752 121.223 -0.179 0.000 2.042 34 L HA -0.225 4.117 4.340 0.003 0.000 0.210 34 L C 2.438 179.098 176.870 -0.349 0.000 1.076 34 L CA 1.836 56.514 54.840 -0.269 0.000 0.749 34 L CB -0.654 41.299 42.059 -0.176 0.000 0.893 34 L HN 0.234 nan 8.230 nan 0.000 0.432 35 K N -0.507 119.792 120.400 -0.168 0.000 2.057 35 K HA -0.152 4.170 4.320 0.003 0.000 0.207 35 K C 2.121 178.665 176.600 -0.092 0.000 1.049 35 K CA 1.881 58.132 56.287 -0.061 0.000 0.931 35 K CB -0.341 32.148 32.500 -0.019 0.000 0.714 35 K HN 0.362 nan 8.250 nan 0.000 0.440 36 I N 1.393 121.817 120.570 -0.244 0.000 2.163 36 I HA -0.334 3.838 4.170 0.003 0.000 0.243 36 I C 2.287 178.228 176.117 -0.293 0.000 1.085 36 I CA 1.401 62.403 61.300 -0.496 0.000 1.347 36 I CB -0.328 37.220 38.000 -0.752 0.000 1.044 36 I HN 0.145 nan 8.210 nan 0.000 0.408 37 L N -0.522 120.526 121.223 -0.293 0.000 2.046 37 L HA -0.246 4.096 4.340 0.003 0.000 0.208 37 L C 2.750 179.512 176.870 -0.179 0.000 1.077 37 L CA 1.208 55.876 54.840 -0.286 0.000 0.747 37 L CB -1.053 40.702 42.059 -0.508 0.000 0.896 37 L HN 0.343 nan 8.230 nan 0.000 0.432 38 H N 0.069 119.068 119.070 -0.119 0.000 2.352 38 H HA -0.097 4.461 4.556 0.003 0.000 0.299 38 H C 2.302 177.622 175.328 -0.014 0.000 1.097 38 H CA 1.326 57.336 56.048 -0.063 0.000 1.311 38 H CB -0.380 29.374 29.762 -0.014 0.000 1.377 38 H HN 0.324 nan 8.280 nan 0.000 0.504 39 A N 0.770 123.697 122.820 0.178 0.000 2.024 39 A HA -0.064 4.258 4.320 0.003 0.000 0.220 39 A C 2.475 180.179 177.584 0.200 0.000 1.164 39 A CA 1.604 53.763 52.037 0.203 0.000 0.643 39 A CB -0.638 18.556 19.000 0.324 0.000 0.806 39 A HN 0.429 nan 8.150 nan 0.000 0.451 40 A N -2.121 120.825 122.820 0.209 0.000 2.238 40 A HA 0.426 4.748 4.320 0.003 0.000 0.208 40 A C 1.669 179.353 177.584 0.167 0.000 1.177 40 A CA 1.175 53.339 52.037 0.211 0.000 0.804 40 A CB -0.705 18.465 19.000 0.282 0.000 0.823 40 A HN 1.843 nan 8.150 nan 0.000 0.482 41 G N -2.128 106.704 108.800 0.054 0.000 2.148 41 G HA2 0.153 4.115 3.960 0.003 0.000 0.203 41 G HA3 0.153 4.115 3.960 0.003 0.000 0.203 41 G C 0.367 175.162 174.900 -0.174 0.000 0.993 41 G CA 0.077 45.193 45.100 0.028 0.000 0.661 41 G HN 1.503 nan 8.290 nan 0.000 0.518 42 A N -0.055 122.434 122.820 -0.552 0.000 2.477 42 A HA 0.624 4.946 4.320 0.003 0.000 0.246 42 A C 0.495 178.062 177.584 -0.028 0.000 1.078 42 A CA 0.539 52.104 52.037 -0.786 0.000 0.770 42 A CB 0.313 18.728 19.000 -0.976 0.000 1.011 42 A HN 0.514 nan 8.150 nan 0.000 0.494 43 Q N 0.627 120.485 119.800 0.097 0.000 2.282 43 Q HA 0.561 4.903 4.340 0.003 0.000 0.260 43 Q C 0.474 176.569 176.000 0.159 0.000 0.964 43 Q CA 0.282 56.161 55.803 0.128 0.000 0.880 43 Q CB 1.932 30.714 28.738 0.073 0.000 1.286 43 Q HN 1.649 nan 8.270 nan 0.000 0.445 44 G N 1.616 110.478 108.800 0.104 0.000 2.698 44 G HA2 -0.258 3.704 3.960 0.003 0.000 0.225 44 G HA3 -0.258 3.704 3.960 0.003 0.000 0.225 44 G C -0.101 174.797 174.900 -0.003 0.000 1.345 44 G CA 0.082 45.162 45.100 -0.033 0.000 0.871 44 G HN 0.821 nan 8.290 nan 0.000 0.540 45 E N -1.648 118.396 120.200 -0.261 0.000 2.743 45 E HA 0.352 4.704 4.350 0.003 0.000 0.222 45 E C 0.827 177.212 176.600 -0.358 0.000 0.959 45 E CA 0.129 56.424 56.400 -0.174 0.000 1.198 45 E CB 0.135 29.845 29.700 0.015 0.000 1.100 45 E HN 0.984 nan 8.360 nan 0.000 0.518 46 M N -0.048 119.121 119.600 -0.718 0.000 2.518 46 M HA 0.720 5.202 4.480 0.003 0.000 0.300 46 M C -1.559 174.233 176.300 -0.846 0.000 1.175 46 M CA -0.871 54.116 55.300 -0.521 0.000 0.890 46 M CB 1.618 34.088 32.600 -0.216 0.000 1.710 46 M HN -0.140 nan 8.290 nan 0.000 0.453 47 F N -1.045 118.922 119.950 0.030 0.000 2.685 47 F HA 0.653 5.182 4.527 0.003 0.000 0.315 47 F C 0.280 176.109 175.800 0.048 0.000 1.126 47 F CA -0.613 57.418 58.000 0.052 0.000 0.950 47 F CB 1.992 41.032 39.000 0.067 0.000 1.360 47 F HN 0.804 nan 8.300 nan 0.000 0.469 48 T N -1.744 112.975 114.554 0.274 0.000 2.882 48 T HA 0.371 4.723 4.350 0.003 0.000 0.287 48 T C 0.826 175.624 174.700 0.163 0.000 1.014 48 T CA -0.642 61.559 62.100 0.167 0.000 1.049 48 T CB 1.279 70.220 68.868 0.121 0.000 1.001 48 T HN 0.353 nan 8.240 nan 0.000 0.525 49 V N 1.206 121.185 119.914 0.109 0.000 2.407 49 V HA -0.141 3.981 4.120 0.003 0.000 0.248 49 V C 3.040 179.182 176.094 0.079 0.000 1.055 49 V CA 2.073 64.426 62.300 0.088 0.000 1.049 49 V CB -1.120 30.749 31.823 0.076 0.000 0.662 49 V HN 1.011 nan 8.190 nan 0.000 0.455 50 K N 0.045 120.490 120.400 0.076 0.000 2.044 50 K HA -0.259 4.063 4.320 0.003 0.000 0.210 50 K C 2.041 178.681 176.600 0.066 0.000 1.049 50 K CA 2.249 58.572 56.287 0.060 0.000 0.927 50 K CB -0.573 31.952 32.500 0.042 0.000 0.713 50 K HN 0.769 nan 8.250 nan 0.000 0.443 51 E N -0.375 119.888 120.200 0.104 0.000 2.077 51 E HA -0.116 4.236 4.350 0.003 0.000 0.193 51 E C 2.115 178.787 176.600 0.121 0.000 0.989 51 E CA 1.524 58.013 56.400 0.149 0.000 0.800 51 E CB -0.193 29.705 29.700 0.330 0.000 0.746 51 E HN 0.297 nan 8.360 nan 0.000 0.452 52 V N 1.234 121.173 119.914 0.042 0.000 2.261 52 V HA -0.294 3.828 4.120 0.003 0.000 0.246 52 V C 2.334 178.412 176.094 -0.027 0.000 1.047 52 V CA 1.436 63.700 62.300 -0.060 0.000 1.015 52 V CB -0.368 31.419 31.823 -0.060 0.000 0.642 52 V HN 0.332 nan 8.190 nan 0.000 0.446 53 M N -0.334 119.265 119.600 -0.000 0.000 2.080 53 M HA -0.213 4.269 4.480 0.003 0.000 0.260 53 M C 2.246 178.541 176.300 -0.010 0.000 1.068 53 M CA 2.316 57.611 55.300 -0.008 0.000 1.109 53 M CB -1.595 31.019 32.600 0.023 0.000 1.342 53 M HN 0.593 nan 8.290 nan 0.000 0.405 54 H N -0.340 118.668 119.070 -0.104 0.000 2.290 54 H HA -0.201 4.358 4.556 0.004 0.000 0.298 54 H C 1.715 176.927 175.328 -0.195 0.000 1.087 54 H CA 2.271 58.203 56.048 -0.194 0.000 1.291 54 H CB -0.345 29.213 29.762 -0.340 0.000 1.369 54 H HN 0.313 nan 8.280 nan 0.000 0.492 55 Y N -0.180 120.019 120.300 -0.169 0.000 2.373 55 Y HA -0.073 4.479 4.550 0.003 0.000 0.293 55 Y C 2.668 178.484 175.900 -0.140 0.000 1.129 55 Y CA 0.712 58.687 58.100 -0.208 0.000 1.226 55 Y CB -0.240 38.129 38.460 -0.151 0.000 1.000 55 Y HN 0.273 nan 8.280 nan 0.000 0.549 56 L N -0.957 120.268 121.223 0.003 0.000 2.056 56 L HA -0.143 4.199 4.340 0.003 0.000 0.207 56 L C 2.421 179.328 176.870 0.061 0.000 1.078 56 L CA 1.673 56.517 54.840 0.007 0.000 0.749 56 L CB -0.941 41.087 42.059 -0.051 0.000 0.901 56 L HN 0.369 nan 8.230 nan 0.000 0.433 57 G N -1.050 107.739 108.800 -0.018 0.000 2.446 57 G HA2 -0.290 3.672 3.960 0.003 0.000 0.217 57 G HA3 -0.290 3.672 3.960 0.003 0.000 0.217 57 G C 1.375 176.262 174.900 -0.023 0.000 1.168 57 G CA 0.235 45.322 45.100 -0.021 0.000 0.771 57 G HN 0.336 nan 8.290 nan 0.000 0.551 58 Q N -0.497 119.236 119.800 -0.112 0.000 2.124 58 Q HA -0.136 4.206 4.340 0.003 0.000 0.202 58 Q C 2.163 178.208 176.000 0.075 0.000 0.977 58 Q CA 1.255 57.022 55.803 -0.059 0.000 0.850 58 Q CB -0.590 28.075 28.738 -0.123 0.000 0.901 58 Q HN 0.691 nan 8.270 nan 0.000 0.429 59 Y N 1.045 121.349 120.300 0.007 0.000 2.097 59 Y HA -0.213 4.338 4.550 0.002 0.000 0.282 59 Y C 2.147 178.076 175.900 0.048 0.000 1.152 59 Y CA 1.453 59.571 58.100 0.030 0.000 1.136 59 Y CB -0.371 38.102 38.460 0.022 0.000 0.975 59 Y HN 0.002 nan 8.280 nan 0.000 0.498 60 I N -0.247 120.430 120.570 0.178 0.000 2.208 60 I HA -0.409 3.763 4.170 0.003 0.000 0.245 60 I C 2.484 178.665 176.117 0.107 0.000 1.097 60 I CA 1.825 63.201 61.300 0.126 0.000 1.363 60 I CB -0.379 37.740 38.000 0.198 0.000 1.051 60 I HN 0.352 nan 8.210 nan 0.000 0.413 61 M N -0.321 119.356 119.600 0.129 0.000 2.099 61 M HA -0.168 4.314 4.480 0.003 0.000 0.262 61 M C 2.365 178.706 176.300 0.068 0.000 1.067 61 M CA 1.563 56.980 55.300 0.195 0.000 1.124 61 M CB -0.402 32.267 32.600 0.116 0.000 1.353 61 M HN 0.105 nan 8.290 nan 0.000 0.410 62 V N 0.068 119.971 119.914 -0.019 0.000 2.515 62 V HA -0.182 3.940 4.120 0.003 0.000 0.250 62 V C 2.114 178.128 176.094 -0.134 0.000 1.058 62 V CA 1.354 63.620 62.300 -0.058 0.000 1.064 62 V CB -0.742 31.054 31.823 -0.045 0.000 0.675 62 V HN 0.366 nan 8.190 nan 0.000 0.461 63 K N -0.298 119.954 120.400 -0.247 0.000 2.459 63 K HA 0.088 4.410 4.320 0.003 0.000 0.193 63 K C 0.500 176.979 176.600 -0.202 0.000 1.030 63 K CA 0.040 56.158 56.287 -0.282 0.000 1.026 63 K CB -0.093 32.100 32.500 -0.510 0.000 0.809 63 K HN 0.577 nan 8.250 nan 0.000 0.504 64 Q N 0.372 120.061 119.800 -0.186 0.000 2.452 64 Q HA -0.177 4.165 4.340 0.003 0.000 0.318 64 Q C 0.419 176.233 176.000 -0.310 0.000 1.386 64 Q CA 0.123 55.741 55.803 -0.309 0.000 0.872 64 Q CB -1.824 26.746 28.738 -0.279 0.000 1.151 64 Q HN 0.300 nan 8.270 nan 0.000 0.417 65 L N -0.606 120.510 121.223 -0.179 0.000 2.446 65 L HA 0.041 4.383 4.340 0.003 0.000 0.219 65 L C 1.029 177.883 176.870 -0.026 0.000 1.116 65 L CA 0.136 54.935 54.840 -0.069 0.000 0.844 65 L CB -0.230 41.843 42.059 0.023 0.000 0.970 65 L HN 0.385 nan 8.230 nan 0.000 0.457 66 Y N -0.757 119.526 120.300 -0.028 0.000 2.346 66 Y HA 0.230 4.782 4.550 0.004 0.000 0.330 66 Y C 0.396 176.292 175.900 -0.006 0.000 1.178 66 Y CA -1.647 56.432 58.100 -0.035 0.000 1.331 66 Y CB -0.075 38.349 38.460 -0.061 0.000 1.253 66 Y HN -0.078 nan 8.280 nan 0.000 0.529 67 D N 3.126 123.616 120.400 0.151 0.000 2.450 67 D HA -0.060 4.582 4.640 0.003 0.000 0.247 67 D C 0.323 176.671 176.300 0.080 0.000 1.162 67 D CA 0.315 54.336 54.000 0.035 0.000 0.879 67 D CB 1.079 41.922 40.800 0.072 0.000 1.163 67 D HN 0.919 nan 8.370 nan 0.000 0.472 68 Q N 2.098 121.880 119.800 -0.030 0.000 2.291 68 Q HA -0.182 4.160 4.340 0.003 0.000 0.205 68 Q C 1.206 177.252 176.000 0.077 0.000 0.970 68 Q CA 1.128 56.952 55.803 0.035 0.000 0.876 68 Q CB 0.303 29.008 28.738 -0.055 0.000 0.935 68 Q HN 0.446 nan 8.270 nan 0.000 0.455 69 Q N -0.115 119.704 119.800 0.033 0.000 2.304 69 Q HA 0.061 4.403 4.340 0.003 0.000 0.204 69 Q C -0.000 176.027 176.000 0.045 0.000 0.936 69 Q CA 0.791 56.612 55.803 0.030 0.000 0.878 69 Q CB 0.862 29.601 28.738 0.003 0.000 0.983 69 Q HN 0.091 nan 8.270 nan 0.000 0.516 70 E N 1.325 121.543 120.200 0.030 0.000 2.400 70 E HA 0.127 4.479 4.350 0.003 0.000 0.232 70 E C -0.184 176.395 176.600 -0.034 0.000 0.988 70 E CA -0.119 56.290 56.400 0.015 0.000 0.823 70 E CB 0.817 30.493 29.700 -0.039 0.000 1.246 70 E HN 0.365 nan 8.360 nan 0.000 0.441 71 Q N 0.036 119.866 119.800 0.050 0.000 2.515 71 Q HA -0.123 4.219 4.340 0.003 0.000 0.212 71 Q C 1.343 177.337 176.000 -0.010 0.000 0.970 71 Q CA 0.742 56.574 55.803 0.049 0.000 0.941 71 Q CB -0.219 28.501 28.738 -0.029 0.000 0.998 71 Q HN 0.589 nan 8.270 nan 0.000 0.518 72 H N -2.022 117.039 119.070 -0.014 0.000 2.529 72 H HA 0.117 4.676 4.556 0.004 0.000 0.277 72 H C 0.426 175.699 175.328 -0.091 0.000 0.999 72 H CA 0.063 56.083 56.048 -0.046 0.000 1.256 72 H CB 0.165 29.912 29.762 -0.026 0.000 1.402 72 H HN -0.031 nan 8.280 nan 0.000 0.566 73 M N 2.064 121.347 119.600 -0.528 0.000 2.180 73 M HA 0.273 4.755 4.480 0.003 0.000 0.358 73 M C -0.884 175.229 176.300 -0.312 0.000 1.233 73 M CA -0.715 54.319 55.300 -0.444 0.000 1.114 73 M CB 1.858 34.264 32.600 -0.322 0.000 1.594 73 M HN 0.043 nan 8.290 nan 0.000 0.467 74 V N 4.992 124.540 119.914 -0.610 0.000 2.409 74 V HA 0.317 4.439 4.120 0.003 0.000 0.291 74 V C -1.171 174.603 176.094 -0.533 0.000 1.020 74 V CA -0.659 61.322 62.300 -0.531 0.000 0.848 74 V CB 1.372 32.617 31.823 -0.963 0.000 0.990 74 V HN 0.619 nan 8.190 nan 0.000 0.430 75 Y N 3.723 123.936 120.300 -0.145 0.000 2.595 75 Y HA 0.312 4.863 4.550 0.002 0.000 0.336 75 Y C 1.182 177.077 175.900 -0.008 0.000 0.996 75 Y CA -0.742 57.318 58.100 -0.066 0.000 1.260 75 Y CB 1.027 39.444 38.460 -0.073 0.000 1.108 75 Y HN 0.848 nan 8.280 nan 0.000 0.509 76 C N -1.025 118.339 119.300 0.106 0.000 3.038 76 C HA 0.504 4.966 4.460 0.003 0.000 0.279 76 C C 1.375 176.438 174.990 0.121 0.000 1.276 76 C CA -0.511 58.595 59.018 0.147 0.000 1.697 76 C CB -0.955 26.921 27.740 0.226 0.000 2.032 76 C HN 0.900 nan 8.230 nan 0.000 0.636 77 G N 0.324 109.191 108.800 0.111 0.000 2.340 77 G HA2 0.418 4.380 3.960 0.003 0.000 0.245 77 G HA3 0.418 4.380 3.960 0.003 0.000 0.245 77 G C 1.214 176.158 174.900 0.074 0.000 1.294 77 G CA 0.725 45.878 45.100 0.088 0.000 0.896 77 G HN 1.692 nan 8.290 nan 0.000 0.522 78 G N 1.976 110.811 108.800 0.059 0.000 2.199 78 G HA2 -0.276 3.686 3.960 0.003 0.000 0.254 78 G HA3 -0.276 3.686 3.960 0.003 0.000 0.254 78 G C 0.288 175.221 174.900 0.056 0.000 0.982 78 G CA 0.649 45.778 45.100 0.049 0.000 0.632 78 G HN 0.991 nan 8.290 nan 0.000 0.529 79 D N -0.808 119.638 120.400 0.077 0.000 2.294 79 D HA 0.555 5.197 4.640 0.003 0.000 0.250 79 D C 1.580 177.939 176.300 0.098 0.000 1.058 79 D CA -0.433 53.629 54.000 0.103 0.000 0.950 79 D CB 0.843 41.731 40.800 0.147 0.000 1.158 79 D HN 0.064 nan 8.370 nan 0.000 0.453 80 L N 3.394 124.681 121.223 0.105 0.000 2.081 80 L HA -0.095 4.247 4.340 0.003 0.000 0.212 80 L C 1.679 178.566 176.870 0.029 0.000 1.080 80 L CA 1.579 56.452 54.840 0.055 0.000 0.754 80 L CB -0.735 41.347 42.059 0.038 0.000 0.893 80 L HN 0.631 nan 8.230 nan 0.000 0.433 81 L N -0.212 121.056 121.223 0.076 0.000 2.042 81 L HA -0.049 4.293 4.340 0.003 0.000 0.210 81 L C 2.340 179.239 176.870 0.049 0.000 1.076 81 L CA 2.124 56.993 54.840 0.049 0.000 0.749 81 L CB -1.486 40.682 42.059 0.183 0.000 0.893 81 L HN 0.320 nan 8.230 nan 0.000 0.432 82 G N -1.405 107.445 108.800 0.084 0.000 2.408 82 G HA2 -0.191 3.771 3.960 0.003 0.000 0.217 82 G HA3 -0.191 3.771 3.960 0.003 0.000 0.217 82 G C 1.407 176.324 174.900 0.028 0.000 1.150 82 G CA 0.469 45.608 45.100 0.065 0.000 0.776 82 G HN 0.402 nan 8.290 nan 0.000 0.542 83 E N 0.374 120.587 120.200 0.022 0.000 2.077 83 E HA -0.036 4.317 4.350 0.003 0.000 0.193 83 E C 2.529 179.119 176.600 -0.015 0.000 0.989 83 E CA 0.273 56.676 56.400 0.005 0.000 0.800 83 E CB -0.457 29.247 29.700 0.007 0.000 0.746 83 E HN 0.388 nan 8.360 nan 0.000 0.452 84 L N 0.339 121.544 121.223 -0.030 0.000 2.046 84 L HA -0.150 4.192 4.340 0.003 0.000 0.208 84 L C 2.371 179.200 176.870 -0.068 0.000 1.077 84 L CA 0.995 55.801 54.840 -0.057 0.000 0.747 84 L CB -0.137 41.871 42.059 -0.085 0.000 0.896 84 L HN 0.141 nan 8.230 nan 0.000 0.432 85 L N -0.948 120.232 121.223 -0.072 0.000 2.341 85 L HA 0.068 4.410 4.340 0.003 0.000 0.214 85 L C 1.440 178.276 176.870 -0.057 0.000 1.115 85 L CA 0.638 55.419 54.840 -0.098 0.000 0.820 85 L CB -0.423 41.551 42.059 -0.141 0.000 0.944 85 L HN 0.493 nan 8.230 nan 0.000 0.452 86 G N 1.037 109.820 108.800 -0.028 0.000 2.198 86 G HA2 -0.291 3.671 3.960 0.003 0.000 0.260 86 G HA3 -0.291 3.671 3.960 0.003 0.000 0.260 86 G C 0.180 175.080 174.900 0.001 0.000 1.025 86 G CA 0.218 45.311 45.100 -0.011 0.000 0.769 86 G HN 0.391 nan 8.290 nan 0.000 0.507 87 R N -1.574 118.934 120.500 0.013 0.000 2.740 87 R HA 0.442 4.784 4.340 0.003 0.000 0.273 87 R C 1.086 177.418 176.300 0.053 0.000 0.998 87 R CA -0.758 55.361 56.100 0.031 0.000 0.900 87 R CB 0.884 31.206 30.300 0.037 0.000 1.223 87 R HN 0.201 nan 8.270 nan 0.000 0.466 88 Q N 0.106 119.934 119.800 0.047 0.000 2.245 88 Q HA 0.022 4.364 4.340 0.003 0.000 0.201 88 Q C 0.135 176.148 176.000 0.021 0.000 0.955 88 Q CA 0.853 56.689 55.803 0.054 0.000 0.870 88 Q CB 0.439 29.213 28.738 0.059 0.000 0.945 88 Q HN 0.604 nan 8.270 nan 0.000 0.461 89 S N -0.807 114.885 115.700 -0.013 0.000 2.578 89 S HA 0.610 5.082 4.470 0.003 0.000 0.272 89 S C -1.154 173.460 174.600 0.022 0.000 1.145 89 S CA -1.126 56.968 58.200 -0.176 0.000 0.835 89 S CB 1.063 63.905 63.200 -0.597 0.000 1.104 89 S HN 0.279 nan 8.310 nan 0.000 0.458 90 F N -1.148 118.670 119.950 -0.219 0.000 2.711 90 F HA 0.880 5.408 4.527 0.002 0.000 0.313 90 F C -0.660 175.079 175.800 -0.102 0.000 1.141 90 F CA -0.817 57.109 58.000 -0.123 0.000 0.941 90 F CB 1.310 40.268 39.000 -0.069 0.000 1.349 90 F HN 0.739 nan 8.300 nan 0.000 0.464 91 S N 0.717 116.460 115.700 0.071 0.000 2.454 91 S HA 0.398 4.870 4.470 0.003 0.000 0.306 91 S C 0.343 175.061 174.600 0.196 0.000 1.100 91 S CA -0.127 58.121 58.200 0.082 0.000 1.087 91 S CB 1.570 64.896 63.200 0.210 0.000 1.019 91 S HN 1.483 nan 8.310 nan 0.000 0.480 92 V N 5.516 125.505 119.914 0.125 0.000 3.305 92 V HA 0.166 4.288 4.120 0.003 0.000 0.269 92 V C 1.446 177.624 176.094 0.139 0.000 1.157 92 V CA 1.347 63.751 62.300 0.174 0.000 1.157 92 V CB -0.690 31.201 31.823 0.114 0.000 0.772 92 V HN 0.874 nan 8.190 nan 0.000 0.498 93 K N -0.036 120.434 120.400 0.116 0.000 2.418 93 K HA 0.093 4.415 4.320 0.003 0.000 0.195 93 K C 0.443 177.082 176.600 0.065 0.000 1.035 93 K CA 0.599 56.911 56.287 0.041 0.000 1.003 93 K CB 0.173 32.618 32.500 -0.092 0.000 0.793 93 K HN 0.414 nan 8.250 nan 0.000 0.494 94 D N 0.713 121.183 120.400 0.116 0.000 2.613 94 D HA 0.099 4.741 4.640 0.003 0.000 0.312 94 D C -2.139 174.256 176.300 0.159 0.000 1.202 94 D CA -1.534 52.535 54.000 0.114 0.000 0.825 94 D CB 1.159 42.017 40.800 0.097 0.000 1.113 94 D HN -0.047 nan 8.370 nan 0.000 0.502 95 P HA -0.028 nan 4.420 nan 0.000 0.245 95 P C 1.456 178.867 177.300 0.186 0.000 1.212 95 P CA 0.172 63.391 63.100 0.197 0.000 0.774 95 P CB 0.531 32.393 31.700 0.270 0.000 0.999 96 S N 1.869 117.677 115.700 0.179 0.000 2.381 96 S HA -0.127 4.345 4.470 0.003 0.000 0.230 96 S C -0.544 174.095 174.600 0.066 0.000 1.052 96 S CA 1.985 60.276 58.200 0.152 0.000 1.068 96 S CB -1.624 61.625 63.200 0.082 0.000 0.918 96 S HN 0.151 nan 8.310 nan 0.000 0.448 97 P HA -0.018 nan 4.420 nan 0.000 0.218 97 P C 1.538 178.702 177.300 -0.226 0.000 1.149 97 P CA 0.574 63.607 63.100 -0.112 0.000 0.817 97 P CB -0.114 31.499 31.700 -0.145 0.000 0.785 98 L N -1.602 119.422 121.223 -0.331 0.000 2.005 98 L HA -0.142 4.200 4.340 0.003 0.000 0.207 98 L C 2.303 178.961 176.870 -0.353 0.000 1.072 98 L CA 1.896 56.456 54.840 -0.466 0.000 0.744 98 L CB -1.375 40.337 42.059 -0.579 0.000 0.895 98 L HN -0.079 nan 8.230 nan 0.000 0.433 99 Y N -0.330 119.909 120.300 -0.100 0.000 2.242 99 Y HA -0.227 4.326 4.550 0.004 0.000 0.291 99 Y C 2.393 178.256 175.900 -0.062 0.000 1.137 99 Y CA 1.154 59.215 58.100 -0.064 0.000 1.181 99 Y CB -0.440 37.996 38.460 -0.040 0.000 0.989 99 Y HN 0.264 nan 8.280 nan 0.000 0.527 100 D N -0.150 120.287 120.400 0.062 0.000 2.104 100 D HA -0.234 4.408 4.640 0.003 0.000 0.194 100 D C 2.199 178.484 176.300 -0.026 0.000 0.994 100 D CA 1.330 55.338 54.000 0.013 0.000 0.830 100 D CB -0.457 40.338 40.800 -0.009 0.000 0.959 100 D HN 0.235 nan 8.370 nan 0.000 0.452 101 M N 0.446 120.000 119.600 -0.077 0.000 2.117 101 M HA -0.128 4.354 4.480 0.003 0.000 0.262 101 M C 2.117 178.369 176.300 -0.080 0.000 1.065 101 M CA 1.169 56.411 55.300 -0.097 0.000 1.114 101 M CB -0.461 32.043 32.600 -0.159 0.000 1.361 101 M HN 0.017 nan 8.290 nan 0.000 0.408 102 L N -0.505 120.668 121.223 -0.084 0.000 2.046 102 L HA -0.226 4.116 4.340 0.003 0.000 0.208 102 L C 2.602 179.465 176.870 -0.010 0.000 1.077 102 L CA 1.206 56.013 54.840 -0.055 0.000 0.747 102 L CB -0.652 41.374 42.059 -0.055 0.000 0.896 102 L HN 0.316 nan 8.230 nan 0.000 0.432 103 R N 0.184 120.692 120.500 0.013 0.000 2.096 103 R HA -0.163 4.179 4.340 0.003 0.000 0.235 103 R C 2.226 178.527 176.300 0.002 0.000 1.127 103 R CA 1.306 57.417 56.100 0.019 0.000 0.968 103 R CB -0.153 30.163 30.300 0.027 0.000 0.861 103 R HN 0.337 nan 8.270 nan 0.000 0.440 104 K N -0.369 120.024 120.400 -0.010 0.000 2.296 104 K HA 0.036 4.358 4.320 0.003 0.000 0.200 104 K C 1.108 177.696 176.600 -0.020 0.000 1.048 104 K CA 0.665 56.943 56.287 -0.015 0.000 0.966 104 K CB 0.248 32.735 32.500 -0.022 0.000 0.754 104 K HN 0.182 nan 8.250 nan 0.000 0.466 105 N N 0.043 118.727 118.700 -0.027 0.000 2.171 105 N HA 0.114 4.856 4.740 0.003 0.000 0.212 105 N C -0.542 174.954 175.510 -0.022 0.000 1.184 105 N CA 0.113 53.144 53.050 -0.033 0.000 0.888 105 N CB 1.064 39.517 38.487 -0.056 0.000 1.038 105 N HN 0.025 nan 8.380 nan 0.000 0.517 106 L N 1.839 123.056 121.223 -0.009 0.000 2.280 106 L HA 0.421 4.763 4.340 0.003 0.000 0.287 106 L C -0.320 176.560 176.870 0.016 0.000 1.023 106 L CA -0.635 54.211 54.840 0.011 0.000 0.819 106 L CB 2.166 44.237 42.059 0.019 0.000 1.212 106 L HN -0.309 nan 8.230 nan 0.000 0.420 107 V N 2.441 122.368 119.914 0.020 0.000 2.368 107 V HA 0.119 4.241 4.120 0.003 0.000 0.266 107 V C 0.606 176.714 176.094 0.024 0.000 1.045 107 V CA -0.380 61.930 62.300 0.017 0.000 0.899 107 V CB 1.120 32.951 31.823 0.013 0.000 1.006 107 V HN 0.728 nan 8.190 nan 0.000 0.470 108 T N 7.566 122.133 114.554 0.021 0.000 2.829 108 T HA 0.241 4.593 4.350 0.003 0.000 0.293 108 T C 0.464 175.174 174.700 0.016 0.000 0.970 108 T CA 0.067 62.181 62.100 0.022 0.000 1.168 108 T CB -0.002 68.877 68.868 0.019 0.000 0.911 108 T HN 0.334 nan 8.240 nan 0.000 0.535 500 I N 0.000 120.571 120.570 0.002 0.000 2.984 500 I HA 0.000 4.172 4.170 0.003 0.000 0.288 500 I CA 0.000 61.302 61.300 0.003 0.000 1.566 500 I CB 0.000 38.002 38.000 0.004 0.000 1.214 500 I HN 0.000 nan 8.210 nan 0.000 0.494