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 1m5k_1_F DATA FIRST_RESID 6 DATA SEQUENCE TRPNHTIYIN NLNEKIKKDE LKKSLHAIFS RFGQILDILV SRSLKMRGQA DATA SEQUENCE FVIFKEVSSA TNALRSMQGF PFYDKPMRIQ YAKTDSDIIA KM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.786 174.700 0.143 0.000 1.109 6 T CA 0.000 62.182 62.100 0.136 0.000 1.349 6 T CB 0.000 68.953 68.868 0.141 0.000 0.612 7 R N 1.178 121.696 120.500 0.031 0.000 2.594 7 R HA 0.380 4.720 4.340 -0.000 0.000 0.272 7 R C -2.480 173.582 176.300 -0.396 0.000 1.074 7 R CA -1.382 54.659 56.100 -0.099 0.000 1.105 7 R CB 0.061 30.308 30.300 -0.087 0.000 1.008 7 R HN 0.303 nan 8.270 nan 0.000 0.472 8 P HA -0.048 nan 4.420 nan 0.000 0.266 8 P C -0.927 175.876 177.300 -0.828 0.000 1.195 8 P CA 0.282 62.531 63.100 -1.418 0.000 0.768 8 P CB 0.544 31.830 31.700 -0.690 0.000 0.838 9 N N 0.792 119.037 118.700 -0.758 0.000 2.416 9 N HA 0.128 4.868 4.740 -0.000 0.000 0.276 9 N C 0.531 176.030 175.510 -0.018 0.000 1.261 9 N CA -0.414 52.525 53.050 -0.184 0.000 0.790 9 N CB 0.884 39.376 38.487 0.009 0.000 1.554 9 N HN 0.333 nan 8.380 nan 0.000 0.481 10 H N -0.078 119.021 119.070 0.049 0.000 2.456 10 H HA 0.035 4.590 4.556 -0.000 0.000 0.296 10 H C 0.101 175.554 175.328 0.208 0.000 1.079 10 H CA 1.489 57.608 56.048 0.118 0.000 1.322 10 H CB 0.300 30.116 29.762 0.090 0.000 1.388 10 H HN 0.306 nan 8.280 nan 0.000 0.538 11 T N 1.791 116.527 114.554 0.303 0.000 2.859 11 T HA 0.471 4.821 4.350 -0.000 0.000 0.281 11 T C 0.179 175.045 174.700 0.276 0.000 1.005 11 T CA -0.790 61.472 62.100 0.271 0.000 1.025 11 T CB 1.557 70.580 68.868 0.258 0.000 0.977 11 T HN 0.175 nan 8.240 nan 0.000 0.458 12 I N 0.363 121.044 120.570 0.185 0.000 2.460 12 I HA 0.619 4.789 4.170 -0.000 0.000 0.298 12 I C -0.945 175.167 176.117 -0.008 0.000 0.989 12 I CA -1.356 60.001 61.300 0.094 0.000 1.173 12 I CB 1.295 39.286 38.000 -0.014 0.000 1.338 12 I HN 0.596 nan 8.210 nan 0.000 0.456 13 Y N 6.208 126.402 120.300 -0.177 0.000 2.328 13 Y HA 0.725 5.275 4.550 -0.000 0.000 0.337 13 Y C -0.919 174.796 175.900 -0.308 0.000 1.008 13 Y CA -0.576 57.294 58.100 -0.383 0.000 1.129 13 Y CB 1.195 39.466 38.460 -0.315 0.000 1.185 13 Y HN 0.510 nan 8.280 nan 0.000 0.476 14 I N 7.438 127.491 120.570 -0.863 0.000 2.466 14 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 14 I C -1.019 174.671 176.117 -0.712 0.000 1.026 14 I CA -0.605 60.340 61.300 -0.592 0.000 1.078 14 I CB 1.806 39.581 38.000 -0.375 0.000 1.249 14 I HN 0.783 nan 8.210 nan 0.000 0.429 15 N N 3.395 121.803 118.700 -0.486 0.000 3.102 15 N HA 0.481 5.221 4.740 -0.000 0.000 0.299 15 N C -0.164 175.273 175.510 -0.122 0.000 1.482 15 N CA -0.779 52.070 53.050 -0.335 0.000 0.785 15 N CB 1.308 39.602 38.487 -0.321 0.000 1.680 15 N HN 0.488 nan 8.380 nan 0.000 0.594 16 N N -1.094 117.574 118.700 -0.052 0.000 2.861 16 N HA -0.121 4.619 4.740 -0.000 0.000 0.247 16 N C -1.699 173.842 175.510 0.052 0.000 1.117 16 N CA 0.367 53.422 53.050 0.009 0.000 0.703 16 N CB -1.369 37.128 38.487 0.016 0.000 1.052 16 N HN 0.557 nan 8.380 nan 0.000 0.555 17 L N 0.159 121.411 121.223 0.048 0.000 2.379 17 L HA 0.373 4.713 4.340 -0.000 0.000 0.269 17 L C 1.134 178.055 176.870 0.086 0.000 1.084 17 L CA -0.879 54.034 54.840 0.123 0.000 0.802 17 L CB 0.738 42.862 42.059 0.109 0.000 1.175 17 L HN 0.218 nan 8.230 nan 0.000 0.448 18 N N 1.697 120.457 118.700 0.101 0.000 2.440 18 N HA -0.056 4.684 4.740 -0.000 0.000 0.265 18 N C 0.483 175.975 175.510 -0.029 0.000 1.239 18 N CA 0.401 53.467 53.050 0.027 0.000 0.909 18 N CB 0.847 39.340 38.487 0.009 0.000 1.066 18 N HN 0.597 nan 8.380 nan 0.000 0.474 19 E N 2.565 122.754 120.200 -0.017 0.000 2.482 19 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 19 E C 0.724 177.296 176.600 -0.046 0.000 1.047 19 E CA 0.559 56.944 56.400 -0.025 0.000 0.869 19 E CB 0.366 30.063 29.700 -0.005 0.000 0.836 19 E HN 0.578 nan 8.360 nan 0.000 0.520 20 K N 0.294 120.657 120.400 -0.061 0.000 2.400 20 K HA 0.054 4.374 4.320 -0.000 0.000 0.194 20 K C 0.133 176.666 176.600 -0.111 0.000 1.033 20 K CA 0.016 56.263 56.287 -0.066 0.000 1.021 20 K CB 0.367 32.840 32.500 -0.046 0.000 0.808 20 K HN -0.005 nan 8.250 nan 0.000 0.505 21 I N 2.563 123.019 120.570 -0.191 0.000 2.496 21 I HA -0.048 4.122 4.170 -0.000 0.000 0.285 21 I C 0.242 176.252 176.117 -0.178 0.000 1.080 21 I CA -0.149 60.980 61.300 -0.286 0.000 1.404 21 I CB 0.592 38.214 38.000 -0.630 0.000 1.403 21 I HN -0.143 nan 8.210 nan 0.000 0.539 22 K N 6.247 126.567 120.400 -0.133 0.000 2.469 22 K HA -0.051 4.269 4.320 -0.000 0.000 0.274 22 K C 1.198 177.762 176.600 -0.059 0.000 0.983 22 K CA 0.027 56.270 56.287 -0.073 0.000 0.974 22 K CB 0.382 32.854 32.500 -0.047 0.000 0.913 22 K HN 0.509 nan 8.250 nan 0.000 0.493 23 K N 2.427 122.811 120.400 -0.027 0.000 2.020 23 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 23 K C 1.140 177.748 176.600 0.014 0.000 1.050 23 K CA 2.260 58.546 56.287 -0.002 0.000 0.929 23 K CB 0.019 32.523 32.500 0.007 0.000 0.714 23 K HN 0.670 nan 8.250 nan 0.000 0.443 24 D N 0.037 120.444 120.400 0.011 0.000 2.097 24 D HA -0.222 4.418 4.640 -0.000 0.000 0.195 24 D C 1.844 178.167 176.300 0.038 0.000 0.989 24 D CA 1.204 55.218 54.000 0.024 0.000 0.827 24 D CB -0.491 40.318 40.800 0.015 0.000 0.966 24 D HN 0.264 nan 8.370 nan 0.000 0.456 25 E N 0.353 120.567 120.200 0.022 0.000 2.077 25 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 25 E C 2.079 178.724 176.600 0.075 0.000 0.989 25 E CA 0.414 56.838 56.400 0.041 0.000 0.800 25 E CB -0.409 29.287 29.700 -0.006 0.000 0.746 25 E HN 0.253 nan 8.360 nan 0.000 0.452 26 L N 0.678 121.917 121.223 0.026 0.000 2.056 26 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 26 L C 1.848 178.840 176.870 0.202 0.000 1.078 26 L CA 1.805 56.705 54.840 0.100 0.000 0.749 26 L CB -0.278 41.800 42.059 0.030 0.000 0.901 26 L HN -0.001 nan 8.230 nan 0.000 0.433 27 K N -0.413 120.068 120.400 0.134 0.000 2.026 27 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 27 K C 2.152 178.863 176.600 0.185 0.000 1.048 27 K CA 1.739 58.111 56.287 0.142 0.000 0.929 27 K CB -0.313 32.241 32.500 0.091 0.000 0.713 27 K HN 0.285 nan 8.250 nan 0.000 0.439 28 K N 1.161 121.655 120.400 0.156 0.000 2.032 28 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 28 K C 2.124 178.863 176.600 0.232 0.000 1.048 28 K CA 1.922 58.303 56.287 0.157 0.000 0.927 28 K CB -0.017 32.547 32.500 0.106 0.000 0.712 28 K HN -0.022 nan 8.250 nan 0.000 0.441 29 S N 1.404 117.281 115.700 0.295 0.000 2.368 29 S HA -0.088 4.381 4.470 -0.000 0.000 0.225 29 S C 1.934 176.807 174.600 0.456 0.000 1.030 29 S CA 1.142 59.576 58.200 0.389 0.000 0.999 29 S CB -0.247 63.254 63.200 0.500 0.000 0.844 29 S HN 0.262 nan 8.310 nan 0.000 0.459 30 L N 0.365 121.870 121.223 0.470 0.000 2.042 30 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 30 L C 2.502 179.576 176.870 0.341 0.000 1.076 30 L CA 1.702 56.763 54.840 0.368 0.000 0.749 30 L CB -0.527 41.684 42.059 0.253 0.000 0.893 30 L HN 0.391 nan 8.230 nan 0.000 0.432 31 H N -0.583 118.601 119.070 0.190 0.000 2.357 31 H HA -0.119 4.437 4.556 -0.000 0.000 0.301 31 H C 2.187 177.593 175.328 0.130 0.000 1.082 31 H CA 1.404 57.535 56.048 0.139 0.000 1.342 31 H CB 0.161 29.973 29.762 0.083 0.000 1.389 31 H HN 0.325 nan 8.280 nan 0.000 0.511 32 A N 1.010 123.992 122.820 0.270 0.000 1.883 32 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 32 A C 2.353 179.964 177.584 0.046 0.000 1.186 32 A CA 1.889 54.022 52.037 0.161 0.000 0.624 32 A CB -0.936 18.149 19.000 0.141 0.000 0.822 32 A HN 0.696 nan 8.150 nan 0.000 0.444 33 I N -5.998 114.559 120.570 -0.023 0.000 3.251 33 I HA 0.176 4.346 4.170 -0.000 0.000 0.277 33 I C 1.521 177.413 176.117 -0.375 0.000 1.268 33 I CA 0.927 62.054 61.300 -0.288 0.000 1.449 33 I CB -0.091 37.562 38.000 -0.579 0.000 1.083 33 I HN 0.097 nan 8.210 nan 0.000 0.464 34 F N 1.473 121.413 119.950 -0.016 0.000 2.717 34 F HA 0.116 4.643 4.527 -0.000 0.000 0.297 34 F C 2.738 178.627 175.800 0.148 0.000 1.113 34 F CA 0.662 58.762 58.000 0.167 0.000 1.319 34 F CB -0.009 39.031 39.000 0.067 0.000 1.097 34 F HN 0.121 nan 8.300 nan 0.000 0.595 35 S N 1.666 117.408 115.700 0.070 0.000 2.387 35 S HA -0.309 4.161 4.470 -0.000 0.000 0.230 35 S C 2.065 176.686 174.600 0.035 0.000 1.035 35 S CA 1.534 59.732 58.200 -0.004 0.000 1.014 35 S CB -0.878 62.328 63.200 0.010 0.000 0.836 35 S HN 0.587 nan 8.310 nan 0.000 0.466 36 R N 0.087 120.512 120.500 -0.125 0.000 2.241 36 R HA 0.019 4.359 4.340 -0.000 0.000 0.224 36 R C 1.245 177.340 176.300 -0.342 0.000 1.101 36 R CA 1.383 57.313 56.100 -0.283 0.000 0.995 36 R CB -0.884 29.138 30.300 -0.462 0.000 0.870 36 R HN 0.510 nan 8.270 nan 0.000 0.463 37 F N 0.901 120.907 119.950 0.094 0.000 2.710 37 F HA 0.330 4.857 4.527 -0.000 0.000 0.298 37 F C 1.337 177.127 175.800 -0.016 0.000 1.137 37 F CA 0.758 58.758 58.000 -0.000 0.000 1.444 37 F CB 0.488 39.428 39.000 -0.100 0.000 1.111 37 F HN 0.334 nan 8.300 nan 0.000 0.580 38 G N -0.375 108.574 108.800 0.248 0.000 2.361 38 G HA2 0.057 4.017 3.960 -0.000 0.000 0.305 38 G HA3 0.057 4.017 3.960 -0.000 0.000 0.305 38 G C -1.586 173.498 174.900 0.306 0.000 1.367 38 G CA -1.180 44.050 45.100 0.218 0.000 0.951 38 G HN -0.010 nan 8.290 nan 0.000 0.615 39 Q N -0.496 119.441 119.800 0.227 0.000 2.330 39 Q HA 0.395 4.734 4.340 -0.000 0.000 0.279 39 Q C -0.114 176.015 176.000 0.216 0.000 1.024 39 Q CA 0.181 56.097 55.803 0.188 0.000 0.900 39 Q CB 0.331 29.153 28.738 0.140 0.000 1.221 39 Q HN 0.428 nan 8.270 nan 0.000 0.396 40 I N 5.755 126.370 120.570 0.076 0.000 2.354 40 I HA 0.041 4.211 4.170 -0.000 0.000 0.292 40 I C 0.638 176.757 176.117 0.003 0.000 0.989 40 I CA -0.382 60.855 61.300 -0.104 0.000 1.188 40 I CB 1.301 39.107 38.000 -0.323 0.000 1.342 40 I HN 0.775 nan 8.210 nan 0.000 0.457 41 L N 3.931 125.146 121.223 -0.014 0.000 2.249 41 L HA 0.198 4.538 4.340 -0.000 0.000 0.207 41 L C 0.210 177.085 176.870 0.009 0.000 1.090 41 L CA 0.832 55.683 54.840 0.018 0.000 0.802 41 L CB -0.061 42.010 42.059 0.020 0.000 0.947 41 L HN 0.642 nan 8.230 nan 0.000 0.453 42 D N -1.680 118.707 120.400 -0.023 0.000 2.742 42 D HA 0.410 5.050 4.640 -0.000 0.000 0.262 42 D C -1.560 174.719 176.300 -0.035 0.000 1.240 42 D CA -0.405 53.592 54.000 -0.006 0.000 0.752 42 D CB 1.676 42.473 40.800 -0.005 0.000 1.290 42 D HN -0.162 nan 8.370 nan 0.000 0.420 43 I N 1.889 122.459 120.570 -0.000 0.000 2.534 43 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 43 I C -0.895 175.246 176.117 0.039 0.000 1.094 43 I CA -0.798 60.500 61.300 -0.003 0.000 1.055 43 I CB 1.571 39.577 38.000 0.010 0.000 1.225 43 I HN 0.168 nan 8.210 nan 0.000 0.435 44 L N 7.260 128.530 121.223 0.079 0.000 2.272 44 L HA 0.612 4.952 4.340 -0.000 0.000 0.289 44 L C -0.213 176.744 176.870 0.144 0.000 1.032 44 L CA -0.730 54.166 54.840 0.092 0.000 0.810 44 L CB 1.204 43.297 42.059 0.057 0.000 1.205 44 L HN 0.232 nan 8.230 nan 0.000 0.422 45 V N 2.266 122.237 119.914 0.096 0.000 2.577 45 V HA 0.595 4.715 4.120 -0.000 0.000 0.303 45 V C -0.147 175.991 176.094 0.073 0.000 1.042 45 V CA -0.370 61.985 62.300 0.093 0.000 0.872 45 V CB 2.265 34.127 31.823 0.066 0.000 0.998 45 V HN 0.896 nan 8.190 nan 0.000 0.423 46 S N 4.084 119.832 115.700 0.081 0.000 2.536 46 S HA 0.561 5.031 4.470 -0.000 0.000 0.287 46 S C 0.204 174.834 174.600 0.050 0.000 1.101 46 S CA -0.765 57.470 58.200 0.058 0.000 0.950 46 S CB 1.825 65.061 63.200 0.061 0.000 1.056 46 S HN 0.692 nan 8.310 nan 0.000 0.481 47 R N 1.756 122.275 120.500 0.031 0.000 2.466 47 R HA 0.157 4.496 4.340 -0.000 0.000 0.279 47 R C 0.675 176.989 176.300 0.024 0.000 0.976 47 R CA -0.015 56.098 56.100 0.022 0.000 1.081 47 R CB 0.156 30.461 30.300 0.008 0.000 1.215 47 R HN 0.754 nan 8.270 nan 0.000 0.546 48 S N 0.209 115.928 115.700 0.031 0.000 2.589 48 S HA -0.022 4.447 4.470 -0.000 0.000 0.265 48 S C 1.437 176.056 174.600 0.033 0.000 1.342 48 S CA -0.636 57.582 58.200 0.029 0.000 1.005 48 S CB 0.987 64.206 63.200 0.032 0.000 0.909 48 S HN 0.195 nan 8.310 nan 0.000 0.555 49 L N 1.504 122.744 121.223 0.028 0.000 1.991 49 L HA -0.189 4.151 4.340 -0.000 0.000 0.221 49 L C 2.368 179.262 176.870 0.039 0.000 1.079 49 L CA 2.085 56.942 54.840 0.029 0.000 0.778 49 L CB -0.761 41.312 42.059 0.024 0.000 0.893 49 L HN 0.864 nan 8.230 nan 0.000 0.437 50 K N -1.700 118.728 120.400 0.046 0.000 2.296 50 K HA 0.011 4.331 4.320 -0.000 0.000 0.200 50 K C 1.562 178.216 176.600 0.089 0.000 1.048 50 K CA 0.949 57.273 56.287 0.062 0.000 0.966 50 K CB -0.013 32.522 32.500 0.058 0.000 0.754 50 K HN 0.324 nan 8.250 nan 0.000 0.466 51 M N 1.082 120.737 119.600 0.091 0.000 2.382 51 M HA 0.067 4.547 4.480 -0.000 0.000 0.247 51 M C 0.343 176.700 176.300 0.095 0.000 1.104 51 M CA 0.213 55.590 55.300 0.128 0.000 1.030 51 M CB -0.143 32.542 32.600 0.141 0.000 1.424 51 M HN 0.053 nan 8.290 nan 0.000 0.486 52 R N 0.440 120.977 120.500 0.062 0.000 2.643 52 R HA 0.400 4.740 4.340 -0.000 0.000 0.270 52 R C 0.923 177.241 176.300 0.030 0.000 1.061 52 R CA 0.912 57.036 56.100 0.039 0.000 1.107 52 R CB -0.104 30.212 30.300 0.027 0.000 0.999 52 R HN 0.317 nan 8.270 nan 0.000 0.460 53 G N 0.823 109.631 108.800 0.013 0.000 2.179 53 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 53 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 53 G C -0.342 174.531 174.900 -0.044 0.000 0.977 53 G CA 0.552 45.652 45.100 0.000 0.000 0.641 53 G HN 0.696 nan 8.290 nan 0.000 0.533 54 Q N -0.966 118.800 119.800 -0.056 0.000 2.544 54 Q HA 0.866 5.206 4.340 -0.000 0.000 0.291 54 Q C -0.388 175.528 176.000 -0.139 0.000 1.068 54 Q CA -0.413 55.272 55.803 -0.196 0.000 0.785 54 Q CB 2.353 30.966 28.738 -0.208 0.000 1.481 54 Q HN 1.363 nan 8.270 nan 0.000 0.430 55 A N 0.567 123.208 122.820 -0.297 0.000 2.594 55 A HA 0.714 5.034 4.320 -0.000 0.000 0.296 55 A C -2.028 175.397 177.584 -0.265 0.000 1.061 55 A CA -0.602 51.363 52.037 -0.119 0.000 0.689 55 A CB 0.937 19.894 19.000 -0.071 0.000 1.280 55 A HN 0.479 nan 8.150 nan 0.000 0.406 56 F N 0.880 120.788 119.950 -0.069 0.000 2.458 56 F HA 0.589 5.116 4.527 -0.000 0.000 0.336 56 F C 0.113 175.830 175.800 -0.139 0.000 1.114 56 F CA -0.651 57.316 58.000 -0.055 0.000 0.987 56 F CB 2.356 41.369 39.000 0.022 0.000 1.130 56 F HN 0.275 nan 8.300 nan 0.000 0.458 57 V N 5.364 125.225 119.914 -0.088 0.000 2.350 57 V HA 0.381 4.501 4.120 -0.000 0.000 0.285 57 V C -0.047 175.899 176.094 -0.246 0.000 1.014 57 V CA -0.698 61.424 62.300 -0.297 0.000 0.831 57 V CB 1.213 32.647 31.823 -0.647 0.000 1.000 57 V HN 0.519 nan 8.190 nan 0.000 0.433 58 I N 5.268 125.725 120.570 -0.187 0.000 2.304 58 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 58 I C -0.405 175.634 176.117 -0.131 0.000 1.018 58 I CA -0.056 61.206 61.300 -0.063 0.000 1.260 58 I CB 0.615 38.616 38.000 0.003 0.000 1.390 58 I HN 0.348 nan 8.210 nan 0.000 0.475 59 F N 5.063 125.060 119.950 0.079 0.000 2.403 59 F HA 0.311 4.838 4.527 -0.000 0.000 0.326 59 F C 1.495 177.392 175.800 0.161 0.000 1.081 59 F CA -0.433 57.621 58.000 0.090 0.000 1.041 59 F CB 1.256 40.298 39.000 0.071 0.000 1.234 59 F HN 0.422 nan 8.300 nan 0.000 0.503 60 K N 0.035 120.659 120.400 0.374 0.000 2.167 60 K HA 0.018 4.338 4.320 -0.000 0.000 0.203 60 K C -0.293 176.516 176.600 0.349 0.000 1.052 60 K CA 1.054 57.510 56.287 0.282 0.000 0.956 60 K CB 0.291 32.905 32.500 0.189 0.000 0.735 60 K HN 0.448 nan 8.250 nan 0.000 0.451 61 E N 0.589 120.947 120.200 0.263 0.000 2.210 61 E HA 0.076 4.426 4.350 -0.000 0.000 0.266 61 E C 0.816 177.365 176.600 -0.085 0.000 0.883 61 E CA -0.302 56.155 56.400 0.094 0.000 0.761 61 E CB 2.195 31.925 29.700 0.051 0.000 1.156 61 E HN -0.195 nan 8.360 nan 0.000 0.412 62 V N 2.076 121.785 119.914 -0.342 0.000 2.287 62 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 62 V C 2.346 178.317 176.094 -0.205 0.000 1.053 62 V CA 2.567 64.644 62.300 -0.372 0.000 1.027 62 V CB -0.766 30.792 31.823 -0.441 0.000 0.646 62 V HN 0.780 nan 8.190 nan 0.000 0.447 63 S N -0.075 115.532 115.700 -0.155 0.000 2.392 63 S HA -0.273 4.197 4.470 -0.000 0.000 0.232 63 S C 1.994 176.501 174.600 -0.156 0.000 1.041 63 S CA 2.057 60.189 58.200 -0.113 0.000 1.026 63 S CB -0.695 62.464 63.200 -0.070 0.000 0.845 63 S HN 0.529 nan 8.310 nan 0.000 0.465 64 S N 1.922 117.490 115.700 -0.220 0.000 2.406 64 S HA 0.221 4.691 4.470 -0.000 0.000 0.228 64 S C 2.311 176.416 174.600 -0.826 0.000 1.020 64 S CA 0.835 58.776 58.200 -0.433 0.000 0.965 64 S CB -0.708 62.241 63.200 -0.419 0.000 0.798 64 S HN 0.808 nan 8.310 nan 0.000 0.488 65 A N 1.333 123.806 122.820 -0.579 0.000 1.873 65 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 65 A C 2.301 179.792 177.584 -0.156 0.000 1.186 65 A CA 1.900 53.731 52.037 -0.344 0.000 0.616 65 A CB -1.315 17.734 19.000 0.081 0.000 0.823 65 A HN 0.448 nan 8.150 nan 0.000 0.442 66 T N 0.459 114.995 114.554 -0.030 0.000 2.759 66 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 66 T C 1.900 176.523 174.700 -0.129 0.000 1.042 66 T CA 1.377 63.504 62.100 0.046 0.000 1.140 66 T CB -0.415 68.490 68.868 0.062 0.000 0.864 66 T HN 0.512 nan 8.240 nan 0.000 0.455 67 N N 0.760 119.334 118.700 -0.211 0.000 2.080 67 N HA -0.058 4.682 4.740 -0.000 0.000 0.189 67 N C 2.267 177.434 175.510 -0.571 0.000 1.036 67 N CA 1.333 54.245 53.050 -0.229 0.000 0.846 67 N CB -0.214 38.238 38.487 -0.058 0.000 1.015 67 N HN 0.381 nan 8.380 nan 0.000 0.423 68 A N 1.693 123.940 122.820 -0.955 0.000 1.883 68 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 68 A C 2.253 179.536 177.584 -0.502 0.000 1.186 68 A CA 1.123 52.396 52.037 -1.274 0.000 0.624 68 A CB -0.914 17.719 19.000 -0.611 0.000 0.822 68 A HN 0.314 nan 8.150 nan 0.000 0.444 69 L N 0.030 121.061 121.223 -0.319 0.000 1.971 69 L HA -0.204 4.135 4.340 -0.000 0.000 0.215 69 L C 2.377 179.127 176.870 -0.200 0.000 1.072 69 L CA 2.381 57.072 54.840 -0.249 0.000 0.758 69 L CB -0.564 41.267 42.059 -0.381 0.000 0.889 69 L HN 0.370 nan 8.230 nan 0.000 0.433 70 R N -0.979 119.410 120.500 -0.185 0.000 2.237 70 R HA -0.058 4.282 4.340 -0.000 0.000 0.219 70 R C 2.088 178.343 176.300 -0.076 0.000 1.080 70 R CA 1.065 57.099 56.100 -0.110 0.000 0.995 70 R CB -0.313 29.942 30.300 -0.076 0.000 0.875 70 R HN 0.594 nan 8.270 nan 0.000 0.462 71 S N -1.040 114.592 115.700 -0.113 0.000 2.578 71 S HA 0.150 4.620 4.470 -0.000 0.000 0.228 71 S C 1.099 175.711 174.600 0.019 0.000 1.022 71 S CA -0.324 57.866 58.200 -0.016 0.000 0.967 71 S CB 0.603 63.850 63.200 0.078 0.000 0.914 71 S HN 0.027 nan 8.310 nan 0.000 0.515 72 M N 1.306 120.876 119.600 -0.050 0.000 2.416 72 M HA 0.396 4.876 4.480 -0.000 0.000 0.337 72 M C 0.055 176.386 176.300 0.052 0.000 1.074 72 M CA -0.067 55.231 55.300 -0.004 0.000 0.968 72 M CB -0.197 32.287 32.600 -0.193 0.000 1.472 72 M HN 0.260 nan 8.290 nan 0.000 0.539 73 Q N 1.570 121.381 119.800 0.019 0.000 2.244 73 Q HA 0.379 4.719 4.340 -0.000 0.000 0.276 73 Q C 1.176 177.205 176.000 0.047 0.000 1.122 73 Q CA 1.741 57.552 55.803 0.014 0.000 0.920 73 Q CB -0.153 28.574 28.738 -0.018 0.000 1.186 73 Q HN 0.698 nan 8.270 nan 0.000 0.393 74 G N 3.718 112.555 108.800 0.062 0.000 2.175 74 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.244 74 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.244 74 G C -0.046 174.909 174.900 0.091 0.000 0.982 74 G CA -0.195 44.942 45.100 0.061 0.000 0.641 74 G HN 0.653 nan 8.290 nan 0.000 0.527 75 F N 3.143 123.081 119.950 -0.020 0.000 2.604 75 F HA 0.385 4.912 4.527 -0.000 0.000 0.393 75 F C -1.261 174.567 175.800 0.047 0.000 1.043 75 F CA -0.573 57.419 58.000 -0.015 0.000 1.227 75 F CB 0.517 39.468 39.000 -0.082 0.000 1.016 75 F HN 0.028 nan 8.300 nan 0.000 0.556 76 P HA 0.030 nan 4.420 nan 0.000 0.265 76 P C -1.239 176.204 177.300 0.239 0.000 1.193 76 P CA 0.488 63.523 63.100 -0.109 0.000 0.765 76 P CB 0.219 31.744 31.700 -0.293 0.000 0.823 77 F N 4.499 124.496 119.950 0.078 0.000 2.991 77 F HA 0.238 4.765 4.527 -0.000 0.000 0.355 77 F C -0.764 175.145 175.800 0.182 0.000 1.262 77 F CA -0.500 57.590 58.000 0.150 0.000 1.127 77 F CB 0.402 39.565 39.000 0.272 0.000 1.447 77 F HN 0.274 nan 8.300 nan 0.000 0.584 78 Y N 4.856 125.025 120.300 -0.218 0.000 3.491 78 Y HA -0.300 4.250 4.550 -0.000 0.000 0.215 78 Y C 0.903 176.769 175.900 -0.056 0.000 1.219 78 Y CA 1.406 59.392 58.100 -0.190 0.000 1.485 78 Y CB -1.417 36.879 38.460 -0.274 0.000 1.450 78 Y HN 0.744 nan 8.280 nan 0.000 0.603 79 D N -2.341 118.095 120.400 0.059 0.000 3.006 79 D HA -0.189 4.451 4.640 -0.000 0.000 0.205 79 D C 0.037 176.381 176.300 0.072 0.000 1.075 79 D CA 1.426 55.457 54.000 0.052 0.000 1.000 79 D CB -0.815 40.013 40.800 0.046 0.000 1.097 79 D HN 0.561 nan 8.370 nan 0.000 0.426 80 K N 0.415 120.888 120.400 0.121 0.000 2.427 80 K HA 0.388 4.708 4.320 -0.000 0.000 0.252 80 K C -2.701 173.986 176.600 0.145 0.000 0.931 80 K CA -1.542 54.815 56.287 0.116 0.000 0.793 80 K CB 2.942 35.517 32.500 0.126 0.000 1.211 80 K HN -0.225 nan 8.250 nan 0.000 0.426 81 P HA 0.041 nan 4.420 nan 0.000 0.277 81 P C -0.390 176.969 177.300 0.098 0.000 1.354 81 P CA -0.331 62.821 63.100 0.086 0.000 0.891 81 P CB 0.196 31.920 31.700 0.041 0.000 1.058 82 M N 2.685 122.369 119.600 0.139 0.000 2.250 82 M HA 0.179 4.659 4.480 -0.000 0.000 0.337 82 M C 0.055 176.376 176.300 0.035 0.000 1.161 82 M CA 0.432 55.785 55.300 0.089 0.000 1.088 82 M CB 0.892 33.534 32.600 0.070 0.000 1.639 82 M HN 0.157 nan 8.290 nan 0.000 0.447 83 R N 4.026 124.519 120.500 -0.011 0.000 2.393 83 R HA 0.746 5.086 4.340 -0.000 0.000 0.310 83 R C -1.720 174.530 176.300 -0.083 0.000 0.968 83 R CA -0.564 55.517 56.100 -0.032 0.000 0.867 83 R CB 1.075 31.361 30.300 -0.023 0.000 1.124 83 R HN 0.965 nan 8.270 nan 0.000 0.450 84 I N 3.640 124.166 120.570 -0.073 0.000 2.545 84 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 84 I C -0.618 175.432 176.117 -0.112 0.000 1.040 84 I CA -0.853 60.382 61.300 -0.109 0.000 1.068 84 I CB 2.311 40.252 38.000 -0.099 0.000 1.251 84 I HN 0.614 nan 8.210 nan 0.000 0.424 85 Q N 3.462 123.208 119.800 -0.089 0.000 2.565 85 Q HA 0.495 4.835 4.340 -0.000 0.000 0.294 85 Q C -1.674 174.281 176.000 -0.076 0.000 1.005 85 Q CA -0.990 54.754 55.803 -0.099 0.000 0.771 85 Q CB 2.424 31.195 28.738 0.055 0.000 1.486 85 Q HN 0.332 nan 8.270 nan 0.000 0.422 86 Y N 0.613 120.938 120.300 0.042 0.000 2.314 86 Y HA 0.416 4.966 4.550 -0.000 0.000 0.334 86 Y C 0.580 176.523 175.900 0.073 0.000 1.266 86 Y CA -0.330 57.798 58.100 0.048 0.000 1.391 86 Y CB 0.520 38.995 38.460 0.026 0.000 1.306 86 Y HN 0.669 nan 8.280 nan 0.000 0.558 87 A N 2.509 125.505 122.820 0.293 0.000 2.407 87 A HA 0.206 4.526 4.320 -0.000 0.000 0.248 87 A C 1.108 178.781 177.584 0.148 0.000 1.082 87 A CA -0.539 51.634 52.037 0.228 0.000 0.785 87 A CB 0.358 19.550 19.000 0.320 0.000 1.020 87 A HN 0.948 nan 8.150 nan 0.000 0.489 88 K N 0.131 120.576 120.400 0.074 0.000 2.057 88 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 88 K C 0.028 176.655 176.600 0.046 0.000 1.050 88 K CA 1.549 57.861 56.287 0.041 0.000 0.935 88 K CB -0.139 32.358 32.500 -0.005 0.000 0.715 88 K HN 0.752 nan 8.250 nan 0.000 0.439 89 T N 0.859 115.449 114.554 0.059 0.000 2.893 89 T HA 0.178 4.528 4.350 -0.000 0.000 0.291 89 T C -0.851 173.883 174.700 0.056 0.000 1.028 89 T CA -1.001 61.123 62.100 0.041 0.000 0.995 89 T CB 1.909 70.786 68.868 0.015 0.000 1.051 89 T HN -0.081 nan 8.240 nan 0.000 0.470 90 D N 2.004 122.429 120.400 0.041 0.000 2.506 90 D HA 0.143 4.783 4.640 -0.000 0.000 0.234 90 D C 0.306 176.613 176.300 0.012 0.000 1.143 90 D CA 0.619 54.644 54.000 0.042 0.000 0.871 90 D CB 0.455 41.266 40.800 0.019 0.000 1.190 90 D HN 0.344 nan 8.370 nan 0.000 0.459 91 S N 1.590 117.298 115.700 0.014 0.000 2.585 91 S HA 0.017 4.486 4.470 -0.000 0.000 0.273 91 S C 1.018 175.588 174.600 -0.050 0.000 1.339 91 S CA -0.866 57.312 58.200 -0.036 0.000 1.028 91 S CB 0.878 64.065 63.200 -0.022 0.000 0.906 91 S HN 0.358 nan 8.310 nan 0.000 0.528 92 D N 1.927 122.286 120.400 -0.068 0.000 2.126 92 D HA -0.181 4.458 4.640 -0.000 0.000 0.190 92 D C 1.893 178.160 176.300 -0.054 0.000 1.001 92 D CA 1.521 55.486 54.000 -0.058 0.000 0.841 92 D CB -0.456 40.307 40.800 -0.061 0.000 0.949 92 D HN 0.720 nan 8.370 nan 0.000 0.446 93 I N -1.832 118.706 120.570 -0.055 0.000 2.530 93 I HA -0.181 3.989 4.170 -0.000 0.000 0.257 93 I C 1.825 177.897 176.117 -0.074 0.000 1.179 93 I CA 1.003 62.271 61.300 -0.053 0.000 1.440 93 I CB -0.191 37.783 38.000 -0.043 0.000 1.087 93 I HN -0.110 nan 8.210 nan 0.000 0.440 94 I N 1.993 122.507 120.570 -0.094 0.000 2.585 94 I HA -0.005 4.164 4.170 -0.000 0.000 0.254 94 I C 2.924 178.965 176.117 -0.126 0.000 1.129 94 I CA 1.321 62.520 61.300 -0.167 0.000 1.455 94 I CB -1.179 36.687 38.000 -0.223 0.000 1.111 94 I HN 0.298 nan 8.210 nan 0.000 0.433 95 A N 0.579 123.353 122.820 -0.076 0.000 1.968 95 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 95 A C 1.962 179.519 177.584 -0.046 0.000 1.169 95 A CA 0.973 52.979 52.037 -0.052 0.000 0.638 95 A CB -0.227 18.751 19.000 -0.037 0.000 0.812 95 A HN 0.192 nan 8.150 nan 0.000 0.446 96 K N -0.363 120.009 120.400 -0.047 0.000 2.487 96 K HA 0.196 4.516 4.320 -0.000 0.000 0.192 96 K C 0.447 177.025 176.600 -0.037 0.000 1.027 96 K CA 0.119 56.384 56.287 -0.038 0.000 1.054 96 K CB -0.212 32.267 32.500 -0.035 0.000 0.824 96 K HN 0.550 nan 8.250 nan 0.000 0.510 97 M N 0.000 119.572 119.600 -0.047 0.000 2.572 97 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 97 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 97 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 97 M HN 0.000 nan 8.290 nan 0.000 0.411