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 3knl_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.248 176.300 -0.086 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 R N 0.335 120.727 120.500 -0.180 0.000 2.740 2 R HA 0.645 4.985 4.340 -0.000 0.000 0.273 2 R C -0.891 175.037 176.300 -0.620 0.000 0.998 2 R CA -1.040 54.812 56.100 -0.414 0.000 0.900 2 R CB 3.405 33.370 30.300 -0.558 0.000 1.223 2 R HN 0.647 nan 8.270 nan 0.000 0.466 3 R N 2.219 122.375 120.500 -0.573 0.000 2.198 3 R HA 0.301 4.641 4.340 -0.000 0.000 0.339 3 R C -1.337 174.692 176.300 -0.453 0.000 1.020 3 R CA -0.126 55.730 56.100 -0.407 0.000 0.864 3 R CB 0.406 30.593 30.300 -0.189 0.000 1.105 3 R HN 0.445 nan 8.270 nan 0.000 0.463 4 Y N 1.173 121.438 120.300 -0.057 0.000 2.485 4 Y HA 0.269 4.819 4.550 -0.001 0.000 0.345 4 Y C -0.046 175.761 175.900 -0.154 0.000 0.998 4 Y CA -1.115 56.935 58.100 -0.084 0.000 1.059 4 Y CB 2.016 40.431 38.460 -0.076 0.000 1.234 4 Y HN 0.459 nan 8.280 nan 0.000 0.461 5 E N 2.012 122.193 120.200 -0.032 0.000 2.206 5 E HA 0.290 4.640 4.350 -0.000 0.000 0.244 5 E C -1.010 175.398 176.600 -0.320 0.000 1.055 5 E CA -0.394 55.811 56.400 -0.325 0.000 0.970 5 E CB 0.642 30.146 29.700 -0.327 0.000 1.256 5 E HN 0.375 nan 8.360 nan 0.000 0.456 6 V N 3.037 122.816 119.914 -0.224 0.000 2.584 6 V HA -0.091 4.029 4.120 -0.000 0.000 0.303 6 V C 0.548 176.566 176.094 -0.128 0.000 1.035 6 V CA 0.344 62.571 62.300 -0.122 0.000 1.172 6 V CB -0.138 31.669 31.823 -0.026 0.000 0.896 6 V HN 0.528 nan 8.190 nan 0.000 0.486 7 N N 4.928 123.600 118.700 -0.047 0.000 2.321 7 N HA 0.683 5.422 4.740 -0.000 0.000 0.299 7 N C -0.842 174.699 175.510 0.052 0.000 1.048 7 N CA -0.425 52.648 53.050 0.037 0.000 0.836 7 N CB 2.497 41.034 38.487 0.084 0.000 1.269 7 N HN 0.537 nan 8.380 nan 0.000 0.486 8 I N 1.038 121.651 120.570 0.072 0.000 2.769 8 I HA 0.380 4.550 4.170 -0.000 0.000 0.298 8 I C -0.760 175.300 176.117 -0.095 0.000 1.128 8 I CA -0.977 60.333 61.300 0.017 0.000 1.031 8 I CB 2.706 40.762 38.000 0.093 0.000 1.235 8 I HN -0.020 nan 8.210 nan 0.000 0.423 9 V N 6.094 125.899 119.914 -0.182 0.000 2.409 9 V HA 0.428 4.548 4.120 -0.000 0.000 0.290 9 V C -0.180 175.828 176.094 -0.143 0.000 1.017 9 V CA -0.392 61.703 62.300 -0.343 0.000 0.841 9 V CB 1.766 33.227 31.823 -0.603 0.000 1.003 9 V HN 0.445 nan 8.190 nan 0.000 0.426 10 L N 4.185 125.390 121.223 -0.031 0.000 2.360 10 L HA 0.509 4.849 4.340 -0.000 0.000 0.271 10 L C 0.881 177.760 176.870 0.014 0.000 1.057 10 L CA -0.497 54.344 54.840 0.001 0.000 0.803 10 L CB 1.042 43.102 42.059 0.002 0.000 1.207 10 L HN 0.684 nan 8.230 nan 0.000 0.445 11 N N 3.591 122.286 118.700 -0.008 0.000 2.356 11 N HA -0.020 4.719 4.740 -0.000 0.000 0.252 11 N C -2.051 173.481 175.510 0.037 0.000 1.241 11 N CA -0.763 52.290 53.050 0.004 0.000 0.861 11 N CB 1.268 39.751 38.487 -0.007 0.000 1.075 11 N HN 0.386 nan 8.380 nan 0.000 0.461 12 P HA -0.097 nan 4.420 nan 0.000 0.203 12 P C -0.161 177.177 177.300 0.063 0.000 1.202 12 P CA 0.839 64.002 63.100 0.105 0.000 0.917 12 P CB -0.165 31.591 31.700 0.093 0.000 0.750 13 N N 1.487 120.213 118.700 0.043 0.000 2.718 13 N HA -0.014 4.726 4.740 -0.000 0.000 0.315 13 N C 0.038 175.553 175.510 0.009 0.000 1.191 13 N CA 0.634 53.700 53.050 0.026 0.000 1.172 13 N CB -0.927 37.573 38.487 0.021 0.000 1.441 13 N HN 0.289 nan 8.380 nan 0.000 0.519 14 L N 1.044 122.266 121.223 -0.002 0.000 2.470 14 L HA 0.218 4.558 4.340 -0.000 0.000 0.268 14 L C -0.680 176.168 176.870 -0.036 0.000 0.964 14 L CA -1.021 53.803 54.840 -0.026 0.000 0.839 14 L CB 1.793 43.822 42.059 -0.051 0.000 1.276 14 L HN 0.183 nan 8.230 nan 0.000 0.403 15 D N 3.064 123.448 120.400 -0.028 0.000 2.378 15 D HA -0.057 4.582 4.640 -0.000 0.000 0.238 15 D C 1.009 177.281 176.300 -0.046 0.000 1.180 15 D CA -0.163 53.822 54.000 -0.025 0.000 0.895 15 D CB 0.837 41.627 40.800 -0.016 0.000 1.192 15 D HN 0.585 nan 8.370 nan 0.000 0.438 16 Q N 1.419 121.198 119.800 -0.036 0.000 2.226 16 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 16 Q C 1.384 177.358 176.000 -0.044 0.000 0.975 16 Q CA 1.460 57.234 55.803 -0.047 0.000 0.866 16 Q CB -0.615 28.113 28.738 -0.017 0.000 0.915 16 Q HN 0.482 nan 8.270 nan 0.000 0.440 17 S N 1.389 117.071 115.700 -0.029 0.000 2.357 17 S HA -0.109 4.361 4.470 -0.000 0.000 0.221 17 S C 1.982 176.564 174.600 -0.029 0.000 1.031 17 S CA 1.216 59.403 58.200 -0.022 0.000 0.982 17 S CB -0.092 63.099 63.200 -0.013 0.000 0.853 17 S HN 0.460 nan 8.310 nan 0.000 0.458 18 Q N 0.811 120.590 119.800 -0.035 0.000 2.050 18 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 18 Q C 2.372 178.339 176.000 -0.056 0.000 0.980 18 Q CA 1.352 57.133 55.803 -0.038 0.000 0.840 18 Q CB -0.488 28.228 28.738 -0.036 0.000 0.898 18 Q HN 0.533 nan 8.270 nan 0.000 0.424 19 L N 0.339 121.508 121.223 -0.090 0.000 2.089 19 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 19 L C 2.235 179.048 176.870 -0.095 0.000 1.079 19 L CA 1.833 56.588 54.840 -0.142 0.000 0.758 19 L CB -0.416 41.484 42.059 -0.265 0.000 0.891 19 L HN 0.166 nan 8.230 nan 0.000 0.433 20 A N 0.144 122.927 122.820 -0.063 0.000 1.933 20 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 20 A C 2.184 179.761 177.584 -0.012 0.000 1.175 20 A CA 1.735 53.757 52.037 -0.025 0.000 0.628 20 A CB -0.742 18.251 19.000 -0.013 0.000 0.814 20 A HN 0.481 nan 8.150 nan 0.000 0.444 21 L N -0.056 121.156 121.223 -0.019 0.000 1.989 21 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 21 L C 2.658 179.523 176.870 -0.008 0.000 1.071 21 L CA 1.968 56.801 54.840 -0.011 0.000 0.749 21 L CB -1.624 40.426 42.059 -0.015 0.000 0.890 21 L HN 0.432 nan 8.230 nan 0.000 0.431 22 E N 0.536 120.725 120.200 -0.017 0.000 2.033 22 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 22 E C 2.106 178.714 176.600 0.013 0.000 1.011 22 E CA 1.324 57.719 56.400 -0.009 0.000 0.815 22 E CB -0.263 29.423 29.700 -0.023 0.000 0.755 22 E HN 0.472 nan 8.360 nan 0.000 0.451 23 K N 0.761 121.175 120.400 0.025 0.000 2.020 23 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 23 K C 2.158 178.786 176.600 0.046 0.000 1.050 23 K CA 1.966 58.296 56.287 0.072 0.000 0.929 23 K CB -0.359 32.196 32.500 0.091 0.000 0.714 23 K HN 0.309 nan 8.250 nan 0.000 0.443 24 E N 0.783 121.000 120.200 0.028 0.000 2.267 24 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 24 E C 1.630 178.232 176.600 0.003 0.000 0.998 24 E CA 1.072 57.482 56.400 0.016 0.000 0.830 24 E CB -0.140 29.567 29.700 0.012 0.000 0.751 24 E HN 0.184 nan 8.360 nan 0.000 0.491 25 I N 1.161 121.733 120.570 0.004 0.000 2.339 25 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 25 I C 2.453 178.563 176.117 -0.010 0.000 1.096 25 I CA 0.704 62.004 61.300 -0.000 0.000 1.408 25 I CB -0.803 37.198 38.000 0.002 0.000 1.092 25 I HN 0.201 nan 8.210 nan 0.000 0.423 26 I N 0.809 121.370 120.570 -0.015 0.000 2.208 26 I HA -0.324 3.845 4.170 -0.000 0.000 0.245 26 I C 2.693 178.731 176.117 -0.133 0.000 1.097 26 I CA 1.163 62.430 61.300 -0.055 0.000 1.363 26 I CB -0.409 37.586 38.000 -0.008 0.000 1.051 26 I HN 0.303 nan 8.210 nan 0.000 0.413 27 Q N 1.068 120.800 119.800 -0.114 0.000 1.942 27 Q HA -0.199 4.141 4.340 -0.000 0.000 0.203 27 Q C 2.308 178.265 176.000 -0.072 0.000 0.987 27 Q CA 1.669 57.394 55.803 -0.130 0.000 0.844 27 Q CB -0.754 27.951 28.738 -0.054 0.000 0.911 27 Q HN 0.499 nan 8.270 nan 0.000 0.423 28 R N 0.837 121.319 120.500 -0.031 0.000 2.119 28 R HA -0.180 4.159 4.340 -0.000 0.000 0.246 28 R C 2.376 178.687 176.300 0.017 0.000 1.146 28 R CA 1.534 57.629 56.100 -0.008 0.000 0.962 28 R CB -0.689 29.609 30.300 -0.003 0.000 0.863 28 R HN 0.350 nan 8.270 nan 0.000 0.442 29 A N 1.273 124.108 122.820 0.026 0.000 1.851 29 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 29 A C 2.212 179.899 177.584 0.171 0.000 1.195 29 A CA 1.389 53.488 52.037 0.102 0.000 0.622 29 A CB -0.715 18.307 19.000 0.036 0.000 0.831 29 A HN 0.194 nan 8.150 nan 0.000 0.444 30 L N -0.828 120.412 121.223 0.029 0.000 1.990 30 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 30 L C 2.705 179.621 176.870 0.076 0.000 1.072 30 L CA 2.066 56.918 54.840 0.021 0.000 0.755 30 L CB -0.679 41.310 42.059 -0.116 0.000 0.889 30 L HN 0.642 nan 8.230 nan 0.000 0.432 31 E N 0.620 120.832 120.200 0.019 0.000 2.147 31 E HA -0.292 4.058 4.350 -0.000 0.000 0.199 31 E C 1.544 178.150 176.600 0.010 0.000 1.005 31 E CA 1.861 58.266 56.400 0.009 0.000 0.810 31 E CB -0.121 29.573 29.700 -0.009 0.000 0.736 31 E HN 0.561 nan 8.360 nan 0.000 0.460 32 N N -1.532 117.180 118.700 0.020 0.000 2.398 32 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 32 N C -0.243 175.102 175.510 -0.274 0.000 1.122 32 N CA 0.015 53.000 53.050 -0.108 0.000 0.866 32 N CB 0.330 38.729 38.487 -0.146 0.000 0.970 32 N HN 0.179 nan 8.380 nan 0.000 0.462 33 Y N -0.713 119.573 120.300 -0.024 0.000 2.706 33 Y HA 0.293 4.843 4.550 -0.000 0.000 0.255 33 Y C 1.061 176.958 175.900 -0.005 0.000 1.163 33 Y CA -0.569 57.521 58.100 -0.016 0.000 1.174 33 Y CB 0.851 39.298 38.460 -0.022 0.000 1.200 33 Y HN -0.065 nan 8.280 nan 0.000 0.544 34 G N 1.199 110.044 108.800 0.076 0.000 2.295 34 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.287 34 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.287 34 G C 0.060 175.004 174.900 0.072 0.000 1.055 34 G CA 0.235 45.368 45.100 0.056 0.000 0.922 34 G HN 0.645 nan 8.290 nan 0.000 0.503 35 A N 0.594 123.457 122.820 0.072 0.000 2.341 35 A HA 0.700 5.019 4.320 -0.000 0.000 0.326 35 A C 0.744 178.341 177.584 0.022 0.000 1.402 35 A CA -0.427 51.641 52.037 0.052 0.000 0.957 35 A CB 0.385 19.407 19.000 0.037 0.000 1.151 35 A HN 0.592 nan 8.150 nan 0.000 0.533 36 R N 4.129 124.644 120.500 0.024 0.000 2.230 36 R HA 0.366 4.705 4.340 -0.000 0.000 0.337 36 R C -0.996 175.320 176.300 0.027 0.000 1.063 36 R CA -0.202 55.910 56.100 0.020 0.000 0.935 36 R CB 0.277 30.589 30.300 0.019 0.000 1.121 36 R HN 0.444 nan 8.270 nan 0.000 0.486 37 V N 5.197 125.130 119.914 0.032 0.000 2.673 37 V HA -0.033 4.087 4.120 -0.000 0.000 0.303 37 V C 1.163 177.309 176.094 0.087 0.000 1.046 37 V CA 0.682 63.024 62.300 0.071 0.000 1.126 37 V CB 1.246 33.129 31.823 0.101 0.000 0.934 37 V HN 0.836 nan 8.190 nan 0.000 0.487 38 E N 2.768 123.033 120.200 0.108 0.000 2.357 38 E HA 0.180 4.529 4.350 -0.000 0.000 0.202 38 E C 0.496 177.188 176.600 0.153 0.000 0.855 38 E CA -0.091 56.373 56.400 0.107 0.000 1.048 38 E CB 0.998 30.749 29.700 0.085 0.000 1.037 38 E HN 0.630 nan 8.360 nan 0.000 0.499 39 K N 0.420 120.955 120.400 0.226 0.000 2.246 39 K HA 0.610 4.929 4.320 -0.000 0.000 0.239 39 K C -1.610 175.226 176.600 0.393 0.000 1.089 39 K CA -0.782 55.688 56.287 0.305 0.000 0.892 39 K CB 2.698 35.449 32.500 0.419 0.000 1.334 39 K HN -0.077 nan 8.250 nan 0.000 0.507 40 V N 0.457 120.610 119.914 0.398 0.000 3.022 40 V HA 0.278 4.398 4.120 -0.000 0.000 0.272 40 V C -2.404 173.771 176.094 0.135 0.000 1.584 40 V CA -0.358 62.141 62.300 0.332 0.000 0.974 40 V CB 2.054 33.990 31.823 0.188 0.000 1.219 40 V HN 0.916 nan 8.190 nan 0.000 0.450 41 E N 4.013 124.260 120.200 0.078 0.000 2.908 41 E HA 0.208 4.558 4.350 -0.000 0.000 0.291 41 E C -0.768 175.789 176.600 -0.072 0.000 1.154 41 E CA -0.162 56.173 56.400 -0.108 0.000 0.784 41 E CB 1.510 30.959 29.700 -0.419 0.000 1.500 41 E HN 0.759 nan 8.360 nan 0.000 0.382 42 E N 3.453 123.621 120.200 -0.052 0.000 2.053 42 E HA -0.007 4.342 4.350 -0.000 0.000 0.297 42 E C 0.430 176.984 176.600 -0.076 0.000 1.173 42 E CA -0.182 56.210 56.400 -0.012 0.000 1.219 42 E CB 0.017 29.763 29.700 0.077 0.000 1.103 42 E HN 0.391 nan 8.360 nan 0.000 0.476 43 L N 2.413 123.566 121.223 -0.116 0.000 2.651 43 L HA 0.057 4.397 4.340 -0.000 0.000 0.236 43 L C 1.329 178.054 176.870 -0.242 0.000 1.173 43 L CA 0.948 55.689 54.840 -0.166 0.000 0.843 43 L CB -1.637 40.313 42.059 -0.181 0.000 0.964 43 L HN 0.596 nan 8.230 nan 0.000 0.454 44 G N -0.336 108.208 108.800 -0.428 0.000 2.698 44 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.233 44 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.233 44 G C -0.329 174.141 174.900 -0.717 0.000 1.352 44 G CA -0.155 44.451 45.100 -0.824 0.000 0.879 44 G HN 0.336 nan 8.290 nan 0.000 0.567 45 L N 0.670 121.614 121.223 -0.464 0.000 2.559 45 L HA 0.505 4.845 4.340 -0.000 0.000 0.274 45 L C 1.024 177.851 176.870 -0.072 0.000 1.205 45 L CA 0.250 55.022 54.840 -0.113 0.000 0.907 45 L CB 0.030 42.122 42.059 0.054 0.000 1.153 45 L HN 0.664 nan 8.230 nan 0.000 0.490 46 R N 4.552 125.055 120.500 0.005 0.000 2.867 46 R HA 0.496 4.836 4.340 -0.000 0.000 0.268 46 R C -1.038 175.254 176.300 -0.014 0.000 1.014 46 R CA -1.136 54.922 56.100 -0.070 0.000 0.946 46 R CB 1.685 31.816 30.300 -0.282 0.000 1.208 46 R HN 0.606 nan 8.270 nan 0.000 0.477 47 R N 1.744 122.205 120.500 -0.065 0.000 2.216 47 R HA 0.281 4.621 4.340 -0.000 0.000 0.332 47 R C -0.253 176.012 176.300 -0.058 0.000 1.056 47 R CA -0.313 55.762 56.100 -0.043 0.000 0.901 47 R CB 0.321 30.593 30.300 -0.047 0.000 1.039 47 R HN 0.289 nan 8.270 nan 0.000 0.456 48 L N 2.439 123.636 121.223 -0.045 0.000 2.305 48 L HA 0.201 4.541 4.340 -0.000 0.000 0.281 48 L C 1.526 178.310 176.870 -0.144 0.000 1.085 48 L CA -0.256 54.513 54.840 -0.119 0.000 0.813 48 L CB 1.339 43.294 42.059 -0.174 0.000 1.157 48 L HN 0.776 nan 8.230 nan 0.000 0.436 49 A N 3.959 126.694 122.820 -0.142 0.000 2.076 49 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 49 A C 0.393 178.048 177.584 0.118 0.000 1.160 49 A CA 1.372 53.418 52.037 0.015 0.000 0.653 49 A CB -0.569 18.511 19.000 0.133 0.000 0.801 49 A HN 0.730 nan 8.150 nan 0.000 0.455 50 Y N -3.853 116.472 120.300 0.040 0.000 2.571 50 Y HA 0.652 5.201 4.550 -0.000 0.000 0.341 50 Y C -3.158 172.765 175.900 0.039 0.000 1.076 50 Y CA -3.679 54.441 58.100 0.034 0.000 1.029 50 Y CB 0.469 38.947 38.460 0.030 0.000 1.308 50 Y HN -0.121 nan 8.280 nan 0.000 0.461 51 P HA 0.238 nan 4.420 nan 0.000 0.268 51 P C -0.711 176.654 177.300 0.109 0.000 1.204 51 P CA 0.486 63.631 63.100 0.075 0.000 0.768 51 P CB 1.512 33.263 31.700 0.084 0.000 0.842 52 I N 2.130 122.719 120.570 0.031 0.000 2.436 52 I HA 0.353 4.522 4.170 -0.000 0.000 0.289 52 I C 0.555 176.693 176.117 0.035 0.000 1.010 52 I CA -0.773 60.559 61.300 0.053 0.000 1.098 52 I CB 1.684 39.682 38.000 -0.003 0.000 1.266 52 I HN 0.549 nan 8.210 nan 0.000 0.434 53 A N 5.739 128.585 122.820 0.044 0.000 2.872 53 A HA -0.220 4.100 4.320 -0.000 0.000 0.273 53 A C 1.010 178.611 177.584 0.027 0.000 1.442 53 A CA 0.986 53.040 52.037 0.027 0.000 0.801 53 A CB -1.436 17.572 19.000 0.014 0.000 1.031 53 A HN 0.816 nan 8.150 nan 0.000 0.582 54 K N -1.657 118.765 120.400 0.037 0.000 3.209 54 K HA -0.200 4.120 4.320 -0.000 0.000 0.289 54 K C -0.344 176.273 176.600 0.028 0.000 1.191 54 K CA 1.632 57.940 56.287 0.034 0.000 0.851 54 K CB -1.811 30.705 32.500 0.026 0.000 1.242 54 K HN 0.960 nan 8.250 nan 0.000 0.480 55 D N -0.612 119.803 120.400 0.025 0.000 2.498 55 D HA 0.298 4.937 4.640 -0.000 0.000 0.247 55 D C -2.093 174.214 176.300 0.012 0.000 1.070 55 D CA -1.926 52.085 54.000 0.019 0.000 0.842 55 D CB 2.008 42.818 40.800 0.017 0.000 1.361 55 D HN -0.256 nan 8.370 nan 0.000 0.484 56 P HA 0.069 nan 4.420 nan 0.000 0.240 56 P C -0.251 177.051 177.300 0.002 0.000 1.190 56 P CA 0.691 63.792 63.100 0.002 0.000 0.781 56 P CB 0.562 32.268 31.700 0.009 0.000 0.931 57 Q N -0.689 119.123 119.800 0.020 0.000 2.252 57 Q HA 0.698 5.038 4.340 -0.000 0.000 0.256 57 Q C -0.022 176.017 176.000 0.064 0.000 1.020 57 Q CA -0.968 54.863 55.803 0.046 0.000 0.913 57 Q CB 1.799 30.569 28.738 0.054 0.000 1.286 57 Q HN -0.067 nan 8.270 nan 0.000 0.480 58 G N 0.201 109.076 108.800 0.125 0.000 2.752 58 G HA2 0.288 4.248 3.960 -0.000 0.000 0.298 58 G HA3 0.288 4.248 3.960 -0.000 0.000 0.298 58 G C -2.380 172.642 174.900 0.203 0.000 1.434 58 G CA -0.562 44.603 45.100 0.108 0.000 1.004 58 G HN 0.474 nan 8.290 nan 0.000 0.560 59 Y N 2.449 122.751 120.300 0.003 0.000 2.518 59 Y HA 0.626 5.175 4.550 -0.000 0.000 0.344 59 Y C -0.450 175.458 175.900 0.013 0.000 0.982 59 Y CA -0.759 57.383 58.100 0.070 0.000 1.234 59 Y CB 0.213 38.687 38.460 0.024 0.000 1.114 59 Y HN 0.355 nan 8.280 nan 0.000 0.515 60 F N 5.078 124.926 119.950 -0.171 0.000 2.382 60 F HA 0.359 4.886 4.527 -0.000 0.000 0.331 60 F C -0.179 175.602 175.800 -0.032 0.000 1.121 60 F CA -0.254 57.713 58.000 -0.054 0.000 1.183 60 F CB 0.631 39.587 39.000 -0.074 0.000 1.207 60 F HN 0.364 nan 8.300 nan 0.000 0.555 61 L N -0.102 121.250 121.223 0.215 0.000 2.931 61 L HA 0.637 4.977 4.340 -0.000 0.000 0.225 61 L C -1.488 175.502 176.870 0.200 0.000 1.998 61 L CA -0.614 54.294 54.840 0.113 0.000 2.541 61 L CB 0.389 42.477 42.059 0.048 0.000 2.490 61 L HN 0.703 nan 8.230 nan 0.000 0.610 62 W N -1.525 119.637 121.300 -0.229 0.000 3.500 62 W HA 0.280 4.940 4.660 -0.000 0.000 0.324 62 W C -2.023 174.310 176.519 -0.310 0.000 0.561 62 W CA -0.828 56.435 57.345 -0.137 0.000 0.660 62 W CB -0.003 29.399 29.460 -0.096 0.000 1.171 62 W HN 0.179 nan 8.180 nan 0.000 0.490 63 Y N 2.823 123.004 120.300 -0.199 0.000 3.172 63 Y HA 0.113 4.663 4.550 -0.000 0.000 0.219 63 Y C 0.300 176.007 175.900 -0.322 0.000 0.813 63 Y CA -0.704 57.330 58.100 -0.111 0.000 1.126 63 Y CB -0.073 38.361 38.460 -0.043 0.000 1.200 63 Y HN 0.392 nan 8.280 nan 0.000 0.598 64 Q N 2.259 121.718 119.800 -0.568 0.000 2.618 64 Q HA 0.273 4.612 4.340 -0.000 0.000 0.344 64 Q C -0.269 175.693 176.000 -0.064 0.000 1.073 64 Q CA 0.687 56.260 55.803 -0.384 0.000 1.105 64 Q CB 0.547 29.124 28.738 -0.269 0.000 1.028 64 Q HN 0.381 nan 8.270 nan 0.000 0.397 65 V N 0.504 120.393 119.914 -0.043 0.000 3.105 65 V HA 0.752 4.872 4.120 -0.000 0.000 0.311 65 V C -1.291 174.799 176.094 -0.008 0.000 1.287 65 V CA -1.027 61.277 62.300 0.007 0.000 1.066 65 V CB 2.059 33.896 31.823 0.023 0.000 1.105 65 V HN 0.826 nan 8.190 nan 0.000 0.462 66 E N 1.048 121.249 120.200 0.002 0.000 2.248 66 E HA 0.854 5.204 4.350 -0.000 0.000 0.267 66 E C -0.801 175.812 176.600 0.022 0.000 0.877 66 E CA -0.524 55.861 56.400 -0.026 0.000 0.759 66 E CB 1.800 31.486 29.700 -0.024 0.000 1.182 66 E HN 1.076 nan 8.360 nan 0.000 0.418 67 M N 1.630 121.247 119.600 0.028 0.000 2.755 67 M HA 0.451 4.931 4.480 -0.000 0.000 0.276 67 M C -2.823 173.546 176.300 0.114 0.000 1.129 67 M CA -1.814 53.542 55.300 0.094 0.000 0.832 67 M CB 2.181 34.876 32.600 0.158 0.000 1.700 67 M HN 0.162 nan 8.290 nan 0.000 0.518 68 P HA 0.025 nan 4.420 nan 0.000 0.269 68 P C 0.499 177.891 177.300 0.154 0.000 1.263 68 P CA 0.394 63.553 63.100 0.100 0.000 0.813 68 P CB 0.355 32.098 31.700 0.073 0.000 0.868 69 E N 5.273 125.585 120.200 0.187 0.000 2.217 69 E HA -0.332 4.018 4.350 -0.000 0.000 0.219 69 E C 0.912 177.589 176.600 0.129 0.000 1.070 69 E CA 2.228 58.780 56.400 0.254 0.000 0.889 69 E CB -1.367 28.454 29.700 0.202 0.000 0.768 69 E HN 0.553 nan 8.360 nan 0.000 0.465 70 D N 1.839 122.292 120.400 0.088 0.000 2.182 70 D HA -0.260 4.380 4.640 -0.000 0.000 0.193 70 D C 0.878 177.209 176.300 0.051 0.000 0.999 70 D CA 1.214 55.248 54.000 0.056 0.000 0.850 70 D CB -0.840 39.990 40.800 0.050 0.000 0.994 70 D HN 0.175 nan 8.370 nan 0.000 0.450 71 R N 0.656 121.209 120.500 0.088 0.000 3.206 71 R HA 0.218 4.557 4.340 -0.000 0.000 0.209 71 R C 0.497 176.845 176.300 0.079 0.000 1.632 71 R CA -0.151 56.032 56.100 0.138 0.000 1.234 71 R CB 0.756 31.208 30.300 0.254 0.000 1.270 71 R HN 0.247 nan 8.270 nan 0.000 0.665 72 V N 1.589 121.470 119.914 -0.055 0.000 3.161 72 V HA -0.055 4.065 4.120 -0.000 0.000 0.221 72 V C 1.454 177.398 176.094 -0.249 0.000 1.296 72 V CA 0.316 62.498 62.300 -0.197 0.000 1.306 72 V CB 0.308 31.933 31.823 -0.331 0.000 1.171 72 V HN 0.548 nan 8.190 nan 0.000 0.513 73 N N 1.204 119.794 118.700 -0.183 0.000 2.137 73 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 73 N C 1.300 176.715 175.510 -0.159 0.000 1.017 73 N CA 2.115 55.071 53.050 -0.157 0.000 0.859 73 N CB -0.268 38.160 38.487 -0.099 0.000 1.002 73 N HN 0.651 nan 8.380 nan 0.000 0.428 74 D N 1.374 121.693 120.400 -0.135 0.000 2.117 74 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 74 D C 2.140 178.210 176.300 -0.383 0.000 0.982 74 D CA 0.307 54.241 54.000 -0.110 0.000 0.828 74 D CB -0.256 40.603 40.800 0.098 0.000 0.967 74 D HN 0.244 nan 8.370 nan 0.000 0.464 75 L N 1.228 121.971 121.223 -0.800 0.000 1.955 75 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 75 L C 2.543 179.097 176.870 -0.527 0.000 1.072 75 L CA 1.864 55.967 54.840 -1.229 0.000 0.755 75 L CB -0.422 41.056 42.059 -0.970 0.000 0.888 75 L HN -0.034 nan 8.230 nan 0.000 0.432 76 A N 0.363 122.969 122.820 -0.358 0.000 1.929 76 A HA -0.368 3.952 4.320 -0.000 0.000 0.221 76 A C 2.369 179.851 177.584 -0.169 0.000 1.211 76 A CA 2.596 54.499 52.037 -0.223 0.000 0.657 76 A CB -0.906 17.980 19.000 -0.190 0.000 0.827 76 A HN 0.685 nan 8.150 nan 0.000 0.462 77 R N -0.584 119.820 120.500 -0.160 0.000 2.075 77 R HA -0.208 4.132 4.340 -0.000 0.000 0.230 77 R C 2.089 178.336 176.300 -0.089 0.000 1.140 77 R CA 1.971 58.012 56.100 -0.099 0.000 0.928 77 R CB -0.517 29.742 30.300 -0.069 0.000 0.834 77 R HN 0.395 nan 8.270 nan 0.000 0.429 78 E N 0.555 120.693 120.200 -0.104 0.000 2.233 78 E HA -0.241 4.109 4.350 -0.000 0.000 0.210 78 E C 1.862 178.432 176.600 -0.050 0.000 1.046 78 E CA 2.145 58.517 56.400 -0.045 0.000 0.844 78 E CB -0.323 29.366 29.700 -0.019 0.000 0.741 78 E HN 0.509 nan 8.360 nan 0.000 0.465 79 L N -0.749 120.419 121.223 -0.092 0.000 1.988 79 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 79 L C 2.570 179.414 176.870 -0.043 0.000 1.071 79 L CA 1.449 56.251 54.840 -0.063 0.000 0.744 79 L CB -0.480 41.532 42.059 -0.079 0.000 0.893 79 L HN 0.009 nan 8.230 nan 0.000 0.433 80 R N 0.148 120.617 120.500 -0.051 0.000 2.371 80 R HA -0.134 4.206 4.340 -0.000 0.000 0.226 80 R C 1.835 178.120 176.300 -0.026 0.000 1.132 80 R CA 0.699 56.777 56.100 -0.037 0.000 1.027 80 R CB -0.507 29.768 30.300 -0.041 0.000 0.848 80 R HN 0.404 nan 8.270 nan 0.000 0.479 81 I N 0.884 121.441 120.570 -0.022 0.000 2.170 81 I HA -0.236 3.934 4.170 -0.000 0.000 0.208 81 I C 0.642 176.751 176.117 -0.012 0.000 1.047 81 I CA 0.497 61.789 61.300 -0.014 0.000 1.354 81 I CB -0.368 37.627 38.000 -0.007 0.000 1.139 81 I HN 0.068 nan 8.210 nan 0.000 0.397 82 R N 2.538 123.032 120.500 -0.010 0.000 2.627 82 R HA -0.191 4.149 4.340 -0.000 0.000 0.251 82 R C 0.319 176.612 176.300 -0.012 0.000 0.897 82 R CA 0.511 56.605 56.100 -0.010 0.000 1.053 82 R CB -0.855 29.440 30.300 -0.010 0.000 0.878 82 R HN 0.441 nan 8.270 nan 0.000 0.420 83 D N 1.344 121.738 120.400 -0.010 0.000 2.363 83 D HA -0.054 4.585 4.640 -0.000 0.000 0.220 83 D C 0.805 177.097 176.300 -0.013 0.000 0.994 83 D CA 0.597 54.591 54.000 -0.010 0.000 0.890 83 D CB 0.155 40.950 40.800 -0.007 0.000 0.906 83 D HN 0.401 nan 8.370 nan 0.000 0.530 84 N N -0.009 118.682 118.700 -0.016 0.000 2.325 84 N HA 0.004 4.744 4.740 -0.000 0.000 0.182 84 N C -0.047 175.449 175.510 -0.023 0.000 1.088 84 N CA 0.116 53.154 53.050 -0.020 0.000 0.879 84 N CB 1.450 39.921 38.487 -0.026 0.000 0.983 84 N HN -0.012 nan 8.380 nan 0.000 0.471 85 V N 2.419 122.320 119.914 -0.021 0.000 2.322 85 V HA 0.222 4.341 4.120 -0.000 0.000 0.258 85 V C 1.138 177.214 176.094 -0.029 0.000 1.074 85 V CA -0.078 62.208 62.300 -0.024 0.000 0.909 85 V CB 0.541 32.353 31.823 -0.019 0.000 1.090 85 V HN 0.036 nan 8.190 nan 0.000 0.486 86 R N 2.988 123.463 120.500 -0.042 0.000 2.334 86 R HA 0.340 4.680 4.340 -0.000 0.000 0.216 86 R C 0.208 176.479 176.300 -0.048 0.000 0.905 86 R CA -0.060 56.016 56.100 -0.040 0.000 1.064 86 R CB 0.414 30.688 30.300 -0.042 0.000 1.046 86 R HN 0.426 nan 8.270 nan 0.000 0.508 87 R N -0.095 120.368 120.500 -0.063 0.000 2.736 87 R HA 0.302 4.641 4.340 -0.000 0.000 0.250 87 R C -1.807 174.460 176.300 -0.056 0.000 1.098 87 R CA -0.428 55.636 56.100 -0.059 0.000 0.978 87 R CB 1.917 32.163 30.300 -0.089 0.000 1.263 87 R HN -0.144 nan 8.270 nan 0.000 0.460 88 V N 3.073 122.966 119.914 -0.036 0.000 2.971 88 V HA 0.687 4.807 4.120 -0.000 0.000 0.309 88 V C -0.551 175.528 176.094 -0.025 0.000 1.130 88 V CA -0.789 61.491 62.300 -0.033 0.000 0.964 88 V CB 2.714 34.509 31.823 -0.046 0.000 1.029 88 V HN 0.787 nan 8.190 nan 0.000 0.427 89 M N 4.008 123.594 119.600 -0.024 0.000 2.298 89 M HA 0.572 5.052 4.480 -0.000 0.000 0.255 89 M C -2.502 173.774 176.300 -0.041 0.000 1.021 89 M CA -0.288 55.000 55.300 -0.020 0.000 0.968 89 M CB 1.829 34.440 32.600 0.018 0.000 2.037 89 M HN 0.415 nan 8.290 nan 0.000 0.478 90 V N 5.572 125.440 119.914 -0.076 0.000 2.350 90 V HA 0.528 4.648 4.120 -0.000 0.000 0.285 90 V C -0.424 175.620 176.094 -0.084 0.000 1.014 90 V CA -0.595 61.641 62.300 -0.106 0.000 0.831 90 V CB 1.602 33.307 31.823 -0.197 0.000 1.000 90 V HN 0.672 nan 8.190 nan 0.000 0.433 91 V N 4.399 124.303 119.914 -0.017 0.000 2.612 91 V HA 0.420 4.540 4.120 -0.000 0.000 0.301 91 V C 0.225 176.410 176.094 0.153 0.000 1.046 91 V CA -1.051 61.274 62.300 0.042 0.000 0.946 91 V CB 1.967 33.819 31.823 0.048 0.000 1.003 91 V HN 0.853 nan 8.190 nan 0.000 0.459 92 K N 2.413 122.940 120.400 0.213 0.000 2.349 92 K HA 0.232 4.552 4.320 -0.000 0.000 0.288 92 K C 0.184 176.851 176.600 0.111 0.000 1.058 92 K CA -0.049 56.418 56.287 0.300 0.000 0.953 92 K CB 0.484 33.139 32.500 0.258 0.000 0.997 92 K HN 0.737 nan 8.250 nan 0.000 0.477 93 S N 3.580 119.311 115.700 0.051 0.000 2.575 93 S HA -0.058 4.411 4.470 -0.000 0.000 0.295 93 S C -0.343 174.277 174.600 0.034 0.000 1.267 93 S CA 0.131 58.350 58.200 0.032 0.000 1.074 93 S CB 0.352 63.553 63.200 0.002 0.000 0.829 93 S HN 0.573 nan 8.310 nan 0.000 0.497 94 Q N 1.782 121.617 119.800 0.058 0.000 2.309 94 Q HA 0.286 4.626 4.340 -0.000 0.000 0.264 94 Q C -0.677 175.365 176.000 0.070 0.000 1.008 94 Q CA -0.555 55.282 55.803 0.056 0.000 0.853 94 Q CB 1.691 30.465 28.738 0.061 0.000 1.314 94 Q HN 0.594 nan 8.270 nan 0.000 0.448 95 E N 3.137 123.376 120.200 0.064 0.000 2.044 95 E HA 0.212 4.561 4.350 -0.000 0.000 0.282 95 E C -2.217 174.443 176.600 0.100 0.000 1.031 95 E CA -1.726 54.718 56.400 0.074 0.000 0.824 95 E CB 0.384 30.119 29.700 0.058 0.000 1.076 95 E HN 0.335 nan 8.360 nan 0.000 0.395 96 P HA -0.206 nan 4.420 nan 0.000 0.259 96 P C -1.242 176.160 177.300 0.170 0.000 1.120 96 P CA 0.818 63.990 63.100 0.119 0.000 0.759 96 P CB 0.065 31.809 31.700 0.074 0.000 0.704 97 F N 5.700 125.663 119.950 0.021 0.000 2.375 97 F HA 0.465 4.992 4.527 -0.000 0.000 0.361 97 F C -0.806 175.002 175.800 0.014 0.000 1.117 97 F CA -1.198 56.812 58.000 0.016 0.000 1.037 97 F CB 0.460 39.470 39.000 0.016 0.000 1.192 97 F HN 0.025 nan 8.300 nan 0.000 0.452 98 L N 4.439 125.468 121.223 -0.323 0.000 2.365 98 L HA 0.981 5.321 4.340 -0.000 0.000 0.273 98 L C -0.405 176.236 176.870 -0.382 0.000 1.000 98 L CA -1.238 53.440 54.840 -0.269 0.000 0.819 98 L CB 0.853 42.837 42.059 -0.125 0.000 1.284 98 L HN 0.540 nan 8.230 nan 0.000 0.418 99 A N 1.545 124.196 122.820 -0.282 0.000 2.256 99 A HA 0.650 4.970 4.320 -0.000 0.000 0.318 99 A C 0.299 177.802 177.584 -0.136 0.000 1.103 99 A CA -0.368 51.531 52.037 -0.230 0.000 0.860 99 A CB 0.024 18.924 19.000 -0.167 0.000 1.182 99 A HN 1.002 nan 8.150 nan 0.000 0.501 100 N N -1.354 117.284 118.700 -0.103 0.000 2.740 100 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 100 N C 0.392 175.860 175.510 -0.070 0.000 1.062 100 N CA -0.043 52.965 53.050 -0.070 0.000 0.704 100 N CB -1.435 37.019 38.487 -0.056 0.000 0.968 100 N HN 1.119 nan 8.380 nan 0.000 0.547 101 A N 0.000 122.771 122.820 -0.082 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.994 52.037 -0.071 0.000 0.836 101 A CB 0.000 18.954 19.000 -0.077 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486