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 1m5v_1_F DATA FIRST_RESID 4 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKMRG DATA SEQUENCE QAFVIFKEVS SATNALRSMQ GFPFYDKPMR IQYAKTDSDI IAKM 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.309 177.300 0.015 0.000 1.155 4 P CA 0.000 63.105 63.100 0.009 0.000 0.800 4 P CB 0.000 31.705 31.700 0.009 0.000 0.726 5 E N -0.465 119.750 120.200 0.025 0.000 2.239 5 E HA 0.660 5.010 4.350 -0.000 0.000 0.261 5 E C -0.740 175.897 176.600 0.061 0.000 1.016 5 E CA -0.469 55.956 56.400 0.043 0.000 0.882 5 E CB 1.064 30.794 29.700 0.050 0.000 1.190 5 E HN 0.393 nan 8.360 nan 0.000 0.415 6 T N 1.051 115.671 114.554 0.109 0.000 2.948 6 T HA 0.402 4.752 4.350 -0.000 0.000 0.285 6 T C -0.048 174.727 174.700 0.124 0.000 1.019 6 T CA -0.752 61.418 62.100 0.116 0.000 1.013 6 T CB 0.936 69.885 68.868 0.135 0.000 1.117 6 T HN 0.367 nan 8.240 nan 0.000 0.533 7 R N 1.160 121.666 120.500 0.008 0.000 2.641 7 R HA 0.260 4.600 4.340 -0.000 0.000 0.269 7 R C -2.426 173.614 176.300 -0.433 0.000 1.074 7 R CA -1.493 54.534 56.100 -0.122 0.000 1.133 7 R CB 0.039 30.278 30.300 -0.101 0.000 1.029 7 R HN 0.356 nan 8.270 nan 0.000 0.488 8 P HA -0.054 nan 4.420 nan 0.000 0.266 8 P C -0.936 175.889 177.300 -0.792 0.000 1.195 8 P CA 0.317 62.488 63.100 -1.548 0.000 0.768 8 P CB 0.539 31.771 31.700 -0.781 0.000 0.838 9 N N 0.992 119.310 118.700 -0.636 0.000 2.525 9 N HA 0.139 4.879 4.740 -0.000 0.000 0.270 9 N C 0.577 176.129 175.510 0.069 0.000 1.321 9 N CA -0.417 52.577 53.050 -0.094 0.000 0.797 9 N CB 0.863 39.392 38.487 0.070 0.000 1.529 9 N HN 0.315 nan 8.380 nan 0.000 0.491 10 H N -0.121 118.997 119.070 0.079 0.000 2.421 10 H HA 0.050 4.605 4.556 -0.000 0.000 0.298 10 H C 0.154 175.624 175.328 0.237 0.000 1.087 10 H CA 1.440 57.575 56.048 0.145 0.000 1.330 10 H CB 0.177 30.003 29.762 0.107 0.000 1.388 10 H HN 0.312 nan 8.280 nan 0.000 0.526 11 T N 2.008 116.760 114.554 0.330 0.000 2.875 11 T HA 0.459 4.808 4.350 -0.000 0.000 0.284 11 T C 0.325 175.195 174.700 0.284 0.000 0.995 11 T CA -0.700 61.568 62.100 0.279 0.000 1.060 11 T CB 1.213 70.238 68.868 0.261 0.000 0.967 11 T HN 0.192 nan 8.240 nan 0.000 0.476 12 I N 0.406 121.084 120.570 0.179 0.000 2.525 12 I HA 0.638 4.808 4.170 -0.000 0.000 0.301 12 I C -1.028 175.077 176.117 -0.020 0.000 0.992 12 I CA -1.377 59.966 61.300 0.072 0.000 1.162 12 I CB 1.349 39.320 38.000 -0.049 0.000 1.332 12 I HN 0.569 nan 8.210 nan 0.000 0.458 13 Y N 6.205 126.389 120.300 -0.193 0.000 2.331 13 Y HA 0.731 5.281 4.550 -0.000 0.000 0.338 13 Y C -1.036 174.668 175.900 -0.326 0.000 0.992 13 Y CA -0.660 57.206 58.100 -0.389 0.000 1.121 13 Y CB 1.199 39.457 38.460 -0.337 0.000 1.184 13 Y HN 0.507 nan 8.280 nan 0.000 0.469 14 I N 7.450 127.510 120.570 -0.849 0.000 2.436 14 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 14 I C -0.890 174.790 176.117 -0.728 0.000 1.010 14 I CA -0.653 60.283 61.300 -0.606 0.000 1.098 14 I CB 1.821 39.580 38.000 -0.401 0.000 1.266 14 I HN 0.798 nan 8.210 nan 0.000 0.434 15 N N 3.190 121.613 118.700 -0.462 0.000 3.102 15 N HA 0.457 5.197 4.740 -0.000 0.000 0.299 15 N C -0.066 175.381 175.510 -0.106 0.000 1.482 15 N CA -0.789 52.077 53.050 -0.308 0.000 0.785 15 N CB 1.151 39.486 38.487 -0.253 0.000 1.680 15 N HN 0.509 nan 8.380 nan 0.000 0.594 16 N N -1.307 117.368 118.700 -0.040 0.000 2.818 16 N HA -0.133 4.607 4.740 -0.000 0.000 0.250 16 N C -1.566 173.976 175.510 0.053 0.000 1.108 16 N CA 0.424 53.483 53.050 0.015 0.000 0.745 16 N CB -1.346 37.156 38.487 0.025 0.000 1.104 16 N HN 0.550 nan 8.380 nan 0.000 0.557 17 L N 0.196 121.446 121.223 0.045 0.000 2.399 17 L HA 0.305 4.645 4.340 -0.000 0.000 0.266 17 L C 1.135 178.064 176.870 0.098 0.000 1.114 17 L CA -0.744 54.170 54.840 0.123 0.000 0.804 17 L CB 0.528 42.647 42.059 0.100 0.000 1.146 17 L HN 0.220 nan 8.230 nan 0.000 0.451 18 N N 1.657 120.432 118.700 0.125 0.000 2.438 18 N HA -0.044 4.696 4.740 -0.000 0.000 0.267 18 N C 0.520 176.019 175.510 -0.018 0.000 1.222 18 N CA 0.336 53.412 53.050 0.043 0.000 0.930 18 N CB 0.821 39.322 38.487 0.024 0.000 1.083 18 N HN 0.570 nan 8.380 nan 0.000 0.476 19 E N 2.505 122.698 120.200 -0.012 0.000 2.478 19 E HA -0.083 4.267 4.350 -0.000 0.000 0.198 19 E C 0.613 177.186 176.600 -0.045 0.000 1.046 19 E CA 0.716 57.103 56.400 -0.021 0.000 0.870 19 E CB 0.314 30.011 29.700 -0.005 0.000 0.818 19 E HN 0.601 nan 8.360 nan 0.000 0.527 20 K N 0.202 120.562 120.400 -0.065 0.000 2.400 20 K HA 0.076 4.396 4.320 -0.000 0.000 0.194 20 K C 0.113 176.640 176.600 -0.123 0.000 1.033 20 K CA 0.012 56.254 56.287 -0.074 0.000 1.021 20 K CB 0.462 32.928 32.500 -0.057 0.000 0.808 20 K HN -0.024 nan 8.250 nan 0.000 0.505 21 I N 2.189 122.637 120.570 -0.203 0.000 2.474 21 I HA 0.011 4.181 4.170 -0.000 0.000 0.287 21 I C 0.180 176.194 176.117 -0.171 0.000 1.048 21 I CA -0.427 60.698 61.300 -0.292 0.000 1.383 21 I CB 0.749 38.362 38.000 -0.644 0.000 1.412 21 I HN -0.193 nan 8.210 nan 0.000 0.531 22 K N 4.910 125.234 120.400 -0.127 0.000 2.414 22 K HA 0.021 4.341 4.320 -0.000 0.000 0.272 22 K C 1.190 177.762 176.600 -0.047 0.000 0.993 22 K CA 0.097 56.345 56.287 -0.066 0.000 0.964 22 K CB 0.301 32.776 32.500 -0.043 0.000 0.925 22 K HN 0.436 nan 8.250 nan 0.000 0.487 23 K N 1.853 122.242 120.400 -0.018 0.000 2.015 23 K HA -0.305 4.015 4.320 -0.000 0.000 0.216 23 K C 0.780 177.393 176.600 0.022 0.000 1.052 23 K CA 2.252 58.542 56.287 0.006 0.000 0.937 23 K CB -0.016 32.490 32.500 0.010 0.000 0.719 23 K HN 0.585 nan 8.250 nan 0.000 0.446 24 D N 0.337 120.747 120.400 0.018 0.000 2.144 24 D HA -0.157 4.482 4.640 -0.000 0.000 0.199 24 D C 1.988 178.316 176.300 0.046 0.000 0.984 24 D CA 0.876 54.894 54.000 0.030 0.000 0.834 24 D CB -0.073 40.739 40.800 0.019 0.000 0.955 24 D HN 0.333 nan 8.370 nan 0.000 0.465 25 E N 0.586 120.803 120.200 0.029 0.000 2.051 25 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 25 E C 2.257 178.916 176.600 0.099 0.000 0.991 25 E CA 0.332 56.761 56.400 0.047 0.000 0.799 25 E CB -0.252 29.439 29.700 -0.016 0.000 0.748 25 E HN 0.172 nan 8.360 nan 0.000 0.449 26 L N 1.604 122.861 121.223 0.056 0.000 2.046 26 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 26 L C 2.203 179.214 176.870 0.235 0.000 1.077 26 L CA 1.800 56.730 54.840 0.149 0.000 0.747 26 L CB -0.241 41.865 42.059 0.078 0.000 0.896 26 L HN -0.036 nan 8.230 nan 0.000 0.432 27 K N -0.617 119.874 120.400 0.153 0.000 2.026 27 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 27 K C 2.193 178.910 176.600 0.195 0.000 1.048 27 K CA 1.693 58.071 56.287 0.153 0.000 0.929 27 K CB -0.225 32.333 32.500 0.097 0.000 0.713 27 K HN 0.275 nan 8.250 nan 0.000 0.439 28 K N 0.932 121.430 120.400 0.163 0.000 2.032 28 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 28 K C 2.108 178.849 176.600 0.236 0.000 1.048 28 K CA 1.953 58.335 56.287 0.158 0.000 0.927 28 K CB -0.014 32.550 32.500 0.108 0.000 0.712 28 K HN -0.033 nan 8.250 nan 0.000 0.441 29 S N 1.376 117.255 115.700 0.299 0.000 2.368 29 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 29 S C 1.918 176.805 174.600 0.478 0.000 1.030 29 S CA 1.184 59.620 58.200 0.393 0.000 0.999 29 S CB -0.254 63.231 63.200 0.475 0.000 0.844 29 S HN 0.265 nan 8.310 nan 0.000 0.459 30 L N 0.796 122.310 121.223 0.485 0.000 2.042 30 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 30 L C 2.688 179.768 176.870 0.350 0.000 1.076 30 L CA 1.548 56.611 54.840 0.371 0.000 0.749 30 L CB -0.699 41.502 42.059 0.237 0.000 0.893 30 L HN 0.437 nan 8.230 nan 0.000 0.432 31 H N 0.208 119.397 119.070 0.198 0.000 2.321 31 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 31 H C 2.142 177.551 175.328 0.135 0.000 1.087 31 H CA 1.720 57.856 56.048 0.147 0.000 1.319 31 H CB 0.269 30.086 29.762 0.092 0.000 1.379 31 H HN 0.331 nan 8.280 nan 0.000 0.501 32 A N 0.462 123.452 122.820 0.283 0.000 1.933 32 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 32 A C 2.470 180.090 177.584 0.061 0.000 1.175 32 A CA 1.540 53.681 52.037 0.172 0.000 0.628 32 A CB -0.510 18.578 19.000 0.146 0.000 0.814 32 A HN 0.328 nan 8.150 nan 0.000 0.444 33 I N -2.393 118.192 120.570 0.025 0.000 2.584 33 I HA -0.007 4.163 4.170 -0.000 0.000 0.255 33 I C 1.586 177.487 176.117 -0.361 0.000 1.145 33 I CA 1.054 62.206 61.300 -0.246 0.000 1.462 33 I CB -0.269 37.484 38.000 -0.411 0.000 1.102 33 I HN 0.314 nan 8.210 nan 0.000 0.433 34 F N -0.485 119.473 119.950 0.013 0.000 2.717 34 F HA 0.034 4.561 4.527 -0.000 0.000 0.295 34 F C 2.575 178.504 175.800 0.214 0.000 1.117 34 F CA 0.581 58.714 58.000 0.221 0.000 1.361 34 F CB -0.563 38.528 39.000 0.151 0.000 1.112 34 F HN -0.012 nan 8.300 nan 0.000 0.594 35 S N 1.389 117.153 115.700 0.107 0.000 2.440 35 S HA -0.287 4.183 4.470 -0.000 0.000 0.240 35 S C 1.984 176.602 174.600 0.029 0.000 1.014 35 S CA 1.278 59.491 58.200 0.021 0.000 0.980 35 S CB -0.863 62.320 63.200 -0.028 0.000 0.775 35 S HN 0.607 nan 8.310 nan 0.000 0.499 36 R N -0.018 120.392 120.500 -0.149 0.000 2.237 36 R HA 0.065 4.405 4.340 -0.000 0.000 0.219 36 R C 1.188 177.239 176.300 -0.414 0.000 1.080 36 R CA 1.229 57.124 56.100 -0.343 0.000 0.995 36 R CB -0.803 29.159 30.300 -0.563 0.000 0.875 36 R HN 0.488 nan 8.270 nan 0.000 0.462 37 F N 0.877 120.865 119.950 0.062 0.000 2.615 37 F HA 0.346 4.873 4.527 -0.000 0.000 0.297 37 F C 1.329 177.107 175.800 -0.037 0.000 1.124 37 F CA 0.799 58.780 58.000 -0.033 0.000 1.451 37 F CB 0.444 39.358 39.000 -0.144 0.000 1.103 37 F HN 0.331 nan 8.300 nan 0.000 0.569 38 G N -0.490 108.447 108.800 0.228 0.000 2.352 38 G HA2 0.077 4.037 3.960 -0.000 0.000 0.302 38 G HA3 0.077 4.037 3.960 -0.000 0.000 0.302 38 G C -1.611 173.464 174.900 0.292 0.000 1.370 38 G CA -1.159 44.065 45.100 0.206 0.000 0.918 38 G HN -0.039 nan 8.290 nan 0.000 0.610 39 Q N -0.539 119.390 119.800 0.214 0.000 2.315 39 Q HA 0.355 4.695 4.340 -0.000 0.000 0.289 39 Q C -0.178 175.944 176.000 0.203 0.000 1.044 39 Q CA 0.302 56.212 55.803 0.179 0.000 0.920 39 Q CB 0.311 29.131 28.738 0.137 0.000 1.214 39 Q HN 0.415 nan 8.270 nan 0.000 0.392 40 I N 5.728 126.343 120.570 0.076 0.000 2.339 40 I HA 0.041 4.211 4.170 -0.000 0.000 0.290 40 I C 0.680 176.801 176.117 0.007 0.000 0.994 40 I CA -0.388 60.861 61.300 -0.084 0.000 1.191 40 I CB 1.327 39.147 38.000 -0.300 0.000 1.343 40 I HN 0.758 nan 8.210 nan 0.000 0.458 41 L N 4.018 125.237 121.223 -0.006 0.000 2.209 41 L HA 0.164 4.504 4.340 -0.000 0.000 0.207 41 L C 0.304 177.179 176.870 0.009 0.000 1.094 41 L CA 0.955 55.808 54.840 0.021 0.000 0.790 41 L CB -0.128 41.946 42.059 0.025 0.000 0.932 41 L HN 0.644 nan 8.230 nan 0.000 0.447 42 D N -1.716 118.669 120.400 -0.025 0.000 2.755 42 D HA 0.428 5.067 4.640 -0.000 0.000 0.277 42 D C -1.532 174.744 176.300 -0.040 0.000 1.261 42 D CA -0.407 53.587 54.000 -0.009 0.000 0.759 42 D CB 1.915 42.711 40.800 -0.007 0.000 1.279 42 D HN -0.185 nan 8.370 nan 0.000 0.420 43 I N 1.850 122.418 120.570 -0.002 0.000 2.534 43 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 43 I C -0.851 175.288 176.117 0.036 0.000 1.094 43 I CA -0.751 60.546 61.300 -0.005 0.000 1.055 43 I CB 1.715 39.721 38.000 0.010 0.000 1.225 43 I HN 0.145 nan 8.210 nan 0.000 0.435 44 L N 7.096 128.365 121.223 0.076 0.000 2.282 44 L HA 0.641 4.981 4.340 -0.000 0.000 0.288 44 L C -0.266 176.684 176.870 0.133 0.000 1.033 44 L CA -0.683 54.214 54.840 0.095 0.000 0.807 44 L CB 1.475 43.582 42.059 0.080 0.000 1.209 44 L HN 0.260 nan 8.230 nan 0.000 0.423 45 V N 2.224 122.193 119.914 0.091 0.000 2.733 45 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 45 V C -0.365 175.769 176.094 0.067 0.000 1.084 45 V CA -0.417 61.933 62.300 0.083 0.000 0.905 45 V CB 2.394 34.254 31.823 0.061 0.000 1.010 45 V HN 0.883 nan 8.190 nan 0.000 0.424 46 S N 4.024 119.766 115.700 0.071 0.000 2.541 46 S HA 0.585 5.055 4.470 -0.000 0.000 0.280 46 S C -0.017 174.610 174.600 0.045 0.000 1.112 46 S CA -0.738 57.494 58.200 0.053 0.000 0.925 46 S CB 1.865 65.101 63.200 0.059 0.000 1.067 46 S HN 0.704 nan 8.310 nan 0.000 0.479 47 R N 1.802 122.319 120.500 0.029 0.000 2.515 47 R HA 0.199 4.538 4.340 -0.000 0.000 0.294 47 R C 0.639 176.952 176.300 0.022 0.000 1.021 47 R CA -0.083 56.030 56.100 0.021 0.000 1.081 47 R CB 0.318 30.623 30.300 0.008 0.000 1.263 47 R HN 0.720 nan 8.270 nan 0.000 0.557 48 S N 0.050 115.768 115.700 0.029 0.000 2.589 48 S HA -0.003 4.467 4.470 -0.000 0.000 0.265 48 S C 1.368 175.986 174.600 0.031 0.000 1.342 48 S CA -0.721 57.495 58.200 0.027 0.000 1.005 48 S CB 0.947 64.165 63.200 0.030 0.000 0.909 48 S HN 0.188 nan 8.310 nan 0.000 0.555 49 L N 1.134 122.373 121.223 0.027 0.000 1.991 49 L HA -0.182 4.158 4.340 -0.000 0.000 0.221 49 L C 2.218 179.110 176.870 0.038 0.000 1.079 49 L CA 2.064 56.921 54.840 0.028 0.000 0.778 49 L CB -0.947 41.127 42.059 0.023 0.000 0.893 49 L HN 0.730 nan 8.230 nan 0.000 0.437 50 K N -1.116 119.311 120.400 0.045 0.000 2.296 50 K HA 0.030 4.350 4.320 -0.000 0.000 0.200 50 K C 1.688 178.339 176.600 0.085 0.000 1.048 50 K CA 1.009 57.332 56.287 0.060 0.000 0.966 50 K CB -0.200 32.335 32.500 0.059 0.000 0.754 50 K HN 0.423 nan 8.250 nan 0.000 0.466 51 M N 0.883 120.534 119.600 0.084 0.000 2.337 51 M HA 0.077 4.557 4.480 -0.000 0.000 0.256 51 M C 0.403 176.749 176.300 0.077 0.000 1.075 51 M CA 0.027 55.395 55.300 0.113 0.000 1.024 51 M CB -0.103 32.575 32.600 0.131 0.000 1.429 51 M HN 0.042 nan 8.290 nan 0.000 0.497 52 R N 0.554 121.085 120.500 0.051 0.000 2.679 52 R HA 0.377 4.717 4.340 -0.000 0.000 0.268 52 R C 0.912 177.223 176.300 0.019 0.000 1.044 52 R CA 0.900 57.018 56.100 0.030 0.000 1.105 52 R CB -0.232 30.081 30.300 0.022 0.000 0.989 52 R HN 0.326 nan 8.270 nan 0.000 0.447 53 G N 0.809 109.612 108.800 0.005 0.000 2.148 53 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 53 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 53 G C -0.378 174.485 174.900 -0.061 0.000 0.981 53 G CA 0.606 45.701 45.100 -0.007 0.000 0.670 53 G HN 0.696 nan 8.290 nan 0.000 0.528 54 Q N -1.086 118.662 119.800 -0.085 0.000 2.495 54 Q HA 0.835 5.175 4.340 -0.000 0.000 0.287 54 Q C -0.402 175.479 176.000 -0.197 0.000 1.078 54 Q CA -0.352 55.303 55.803 -0.247 0.000 0.793 54 Q CB 2.424 31.000 28.738 -0.270 0.000 1.459 54 Q HN 1.253 nan 8.270 nan 0.000 0.422 55 A N 0.846 123.442 122.820 -0.373 0.000 2.589 55 A HA 0.768 5.088 4.320 -0.000 0.000 0.296 55 A C -1.970 175.402 177.584 -0.353 0.000 1.062 55 A CA -0.572 51.348 52.037 -0.195 0.000 0.686 55 A CB 1.017 19.950 19.000 -0.112 0.000 1.282 55 A HN 0.506 nan 8.150 nan 0.000 0.404 56 F N 1.020 120.909 119.950 -0.103 0.000 2.444 56 F HA 0.576 5.103 4.527 -0.000 0.000 0.342 56 F C 0.102 175.812 175.800 -0.150 0.000 1.121 56 F CA -0.623 57.330 58.000 -0.078 0.000 0.997 56 F CB 2.271 41.274 39.000 0.005 0.000 1.130 56 F HN 0.277 nan 8.300 nan 0.000 0.454 57 V N 5.422 125.274 119.914 -0.103 0.000 2.409 57 V HA 0.431 4.551 4.120 -0.000 0.000 0.291 57 V C -0.097 175.839 176.094 -0.264 0.000 1.020 57 V CA -0.714 61.404 62.300 -0.302 0.000 0.848 57 V CB 1.589 33.037 31.823 -0.625 0.000 0.990 57 V HN 0.509 nan 8.190 nan 0.000 0.430 58 I N 5.343 125.771 120.570 -0.236 0.000 2.330 58 I HA 0.458 4.628 4.170 -0.000 0.000 0.289 58 I C -0.578 175.438 176.117 -0.169 0.000 1.001 58 I CA -0.189 61.055 61.300 -0.094 0.000 1.193 58 I CB 0.954 38.953 38.000 -0.002 0.000 1.345 58 I HN 0.353 nan 8.210 nan 0.000 0.461 59 F N 4.699 124.701 119.950 0.086 0.000 2.378 59 F HA 0.327 4.854 4.527 -0.000 0.000 0.325 59 F C 1.568 177.465 175.800 0.160 0.000 1.097 59 F CA -0.444 57.611 58.000 0.091 0.000 1.079 59 F CB 1.143 40.183 39.000 0.067 0.000 1.240 59 F HN 0.439 nan 8.300 nan 0.000 0.519 60 K N 0.021 120.630 120.400 0.348 0.000 2.155 60 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 60 K C -0.161 176.635 176.600 0.326 0.000 1.052 60 K CA 1.182 57.634 56.287 0.274 0.000 0.948 60 K CB 0.242 32.852 32.500 0.183 0.000 0.728 60 K HN 0.473 nan 8.250 nan 0.000 0.448 61 E N 0.256 120.589 120.200 0.222 0.000 2.238 61 E HA 0.075 4.425 4.350 -0.000 0.000 0.267 61 E C 0.860 177.375 176.600 -0.143 0.000 0.887 61 E CA -0.304 56.118 56.400 0.036 0.000 0.769 61 E CB 2.175 31.889 29.700 0.024 0.000 1.187 61 E HN -0.199 nan 8.360 nan 0.000 0.416 62 V N 1.731 121.415 119.914 -0.384 0.000 2.343 62 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 62 V C 2.274 178.257 176.094 -0.186 0.000 1.051 62 V CA 2.447 64.533 62.300 -0.358 0.000 1.036 62 V CB -0.728 30.861 31.823 -0.390 0.000 0.654 62 V HN 0.745 nan 8.190 nan 0.000 0.451 63 S N -0.239 115.373 115.700 -0.146 0.000 2.419 63 S HA -0.215 4.255 4.470 -0.000 0.000 0.235 63 S C 2.000 176.512 174.600 -0.147 0.000 1.019 63 S CA 1.791 59.928 58.200 -0.105 0.000 0.982 63 S CB -0.537 62.623 63.200 -0.067 0.000 0.789 63 S HN 0.518 nan 8.310 nan 0.000 0.490 64 S N 2.041 117.614 115.700 -0.212 0.000 2.387 64 S HA 0.214 4.684 4.470 -0.000 0.000 0.226 64 S C 2.332 176.444 174.600 -0.812 0.000 1.026 64 S CA 0.853 58.807 58.200 -0.410 0.000 0.972 64 S CB -0.697 62.276 63.200 -0.378 0.000 0.814 64 S HN 0.790 nan 8.310 nan 0.000 0.477 65 A N 1.291 123.750 122.820 -0.600 0.000 1.930 65 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 65 A C 2.283 179.752 177.584 -0.191 0.000 1.175 65 A CA 1.876 53.678 52.037 -0.392 0.000 0.627 65 A CB -1.227 17.851 19.000 0.130 0.000 0.815 65 A HN 0.458 nan 8.150 nan 0.000 0.443 66 T N 0.684 115.214 114.554 -0.040 0.000 2.788 66 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 66 T C 1.836 176.453 174.700 -0.139 0.000 1.044 66 T CA 1.383 63.506 62.100 0.039 0.000 1.139 66 T CB -0.360 68.556 68.868 0.080 0.000 0.867 66 T HN 0.477 nan 8.240 nan 0.000 0.454 67 N N 1.188 119.766 118.700 -0.203 0.000 2.188 67 N HA 0.025 4.765 4.740 -0.000 0.000 0.184 67 N C 2.124 177.324 175.510 -0.516 0.000 1.018 67 N CA 1.181 54.116 53.050 -0.191 0.000 0.858 67 N CB -0.302 38.184 38.487 -0.002 0.000 0.989 67 N HN 0.410 nan 8.380 nan 0.000 0.426 68 A N 1.043 123.330 122.820 -0.889 0.000 1.968 68 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 68 A C 2.203 179.469 177.584 -0.530 0.000 1.169 68 A CA 0.684 51.956 52.037 -1.276 0.000 0.638 68 A CB -0.492 18.042 19.000 -0.777 0.000 0.812 68 A HN 0.228 nan 8.150 nan 0.000 0.446 69 L N -0.001 120.998 121.223 -0.373 0.000 2.017 69 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 69 L C 2.338 179.080 176.870 -0.214 0.000 1.073 69 L CA 2.046 56.710 54.840 -0.294 0.000 0.745 69 L CB -0.628 41.165 42.059 -0.443 0.000 0.894 69 L HN 0.337 nan 8.230 nan 0.000 0.432 70 R N -1.052 119.334 120.500 -0.190 0.000 2.092 70 R HA -0.013 4.327 4.340 -0.000 0.000 0.231 70 R C 2.092 178.348 176.300 -0.073 0.000 1.119 70 R CA 1.350 57.385 56.100 -0.107 0.000 0.970 70 R CB -0.314 29.944 30.300 -0.070 0.000 0.864 70 R HN 0.376 nan 8.270 nan 0.000 0.440 71 S N -0.213 115.424 115.700 -0.106 0.000 2.501 71 S HA 0.132 4.602 4.470 -0.000 0.000 0.220 71 S C 1.271 175.872 174.600 0.003 0.000 0.997 71 S CA 0.597 58.793 58.200 -0.007 0.000 0.919 71 S CB 0.404 63.686 63.200 0.136 0.000 0.778 71 S HN 0.160 nan 8.310 nan 0.000 0.523 72 M N 0.651 120.202 119.600 -0.083 0.000 2.347 72 M HA 0.327 4.807 4.480 -0.000 0.000 0.302 72 M C 0.145 176.472 176.300 0.045 0.000 1.051 72 M CA -0.050 55.227 55.300 -0.037 0.000 0.988 72 M CB -0.672 31.811 32.600 -0.194 0.000 1.475 72 M HN 0.108 nan 8.290 nan 0.000 0.530 73 Q N 1.327 121.135 119.800 0.013 0.000 2.263 73 Q HA 0.353 4.693 4.340 -0.000 0.000 0.289 73 Q C 1.266 177.302 176.000 0.060 0.000 1.061 73 Q CA 1.942 57.756 55.803 0.018 0.000 0.927 73 Q CB 0.173 28.903 28.738 -0.013 0.000 1.154 73 Q HN 0.690 nan 8.270 nan 0.000 0.378 74 G N 3.615 112.456 108.800 0.068 0.000 2.234 74 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 74 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 74 G C 0.036 175.000 174.900 0.107 0.000 0.987 74 G CA 0.007 45.149 45.100 0.070 0.000 0.625 74 G HN 0.694 nan 8.290 nan 0.000 0.532 75 F N 3.402 123.346 119.950 -0.010 0.000 2.604 75 F HA 0.390 4.916 4.527 -0.000 0.000 0.393 75 F C -1.360 174.469 175.800 0.048 0.000 1.043 75 F CA -0.686 57.311 58.000 -0.006 0.000 1.227 75 F CB 0.547 39.510 39.000 -0.062 0.000 1.016 75 F HN 0.026 nan 8.300 nan 0.000 0.556 76 P HA 0.055 nan 4.420 nan 0.000 0.267 76 P C -1.236 176.143 177.300 0.131 0.000 1.209 76 P CA 0.401 63.410 63.100 -0.151 0.000 0.763 76 P CB 0.215 31.728 31.700 -0.311 0.000 0.816 77 F N 4.751 124.728 119.950 0.045 0.000 2.730 77 F HA 0.282 4.809 4.527 -0.000 0.000 0.335 77 F C -0.552 175.340 175.800 0.154 0.000 1.212 77 F CA -0.696 57.371 58.000 0.112 0.000 1.016 77 F CB 0.615 39.767 39.000 0.254 0.000 1.290 77 F HN 0.279 nan 8.300 nan 0.000 0.495 78 Y N 4.860 125.037 120.300 -0.206 0.000 3.305 78 Y HA -0.304 4.246 4.550 -0.000 0.000 0.212 78 Y C 0.819 176.689 175.900 -0.050 0.000 1.248 78 Y CA 1.262 59.258 58.100 -0.173 0.000 1.359 78 Y CB -1.537 36.782 38.460 -0.235 0.000 1.407 78 Y HN 0.726 nan 8.280 nan 0.000 0.572 79 D N -2.278 118.159 120.400 0.062 0.000 3.070 79 D HA -0.187 4.453 4.640 -0.000 0.000 0.210 79 D C -0.024 176.317 176.300 0.068 0.000 1.103 79 D CA 1.392 55.421 54.000 0.049 0.000 0.980 79 D CB -0.875 39.951 40.800 0.044 0.000 1.100 79 D HN 0.583 nan 8.370 nan 0.000 0.423 80 K N 0.319 120.787 120.400 0.114 0.000 2.468 80 K HA 0.425 4.744 4.320 -0.000 0.000 0.252 80 K C -2.729 173.951 176.600 0.134 0.000 0.932 80 K CA -1.478 54.874 56.287 0.109 0.000 0.794 80 K CB 3.233 35.805 32.500 0.120 0.000 1.241 80 K HN -0.208 nan 8.250 nan 0.000 0.428 81 P HA 0.120 nan 4.420 nan 0.000 0.281 81 P C -0.762 176.599 177.300 0.103 0.000 1.252 81 P CA -0.487 62.666 63.100 0.089 0.000 0.778 81 P CB 0.677 32.403 31.700 0.044 0.000 0.895 82 M N 2.147 121.824 119.600 0.128 0.000 2.235 82 M HA 0.471 4.951 4.480 -0.000 0.000 0.351 82 M C 0.140 176.463 176.300 0.037 0.000 1.178 82 M CA -0.268 55.081 55.300 0.082 0.000 1.143 82 M CB 1.315 33.956 32.600 0.069 0.000 1.530 82 M HN 0.160 nan 8.290 nan 0.000 0.461 83 R N 3.318 123.817 120.500 -0.002 0.000 2.294 83 R HA 0.722 5.062 4.340 -0.000 0.000 0.319 83 R C -1.647 174.620 176.300 -0.055 0.000 0.984 83 R CA -0.378 55.713 56.100 -0.014 0.000 0.861 83 R CB 0.968 31.268 30.300 -0.000 0.000 1.104 83 R HN 0.926 nan 8.270 nan 0.000 0.451 84 I N 3.839 124.376 120.570 -0.054 0.000 2.509 84 I HA 0.362 4.532 4.170 -0.000 0.000 0.293 84 I C -0.530 175.528 176.117 -0.097 0.000 1.020 84 I CA -0.858 60.385 61.300 -0.095 0.000 1.088 84 I CB 2.204 40.140 38.000 -0.107 0.000 1.267 84 I HN 0.604 nan 8.210 nan 0.000 0.430 85 Q N 3.597 123.354 119.800 -0.072 0.000 2.501 85 Q HA 0.492 4.832 4.340 -0.000 0.000 0.288 85 Q C -1.680 174.272 176.000 -0.079 0.000 1.051 85 Q CA -0.978 54.775 55.803 -0.084 0.000 0.788 85 Q CB 2.545 31.312 28.738 0.048 0.000 1.469 85 Q HN 0.344 nan 8.270 nan 0.000 0.416 86 Y N 0.631 120.952 120.300 0.035 0.000 2.326 86 Y HA 0.401 4.951 4.550 -0.000 0.000 0.333 86 Y C 0.609 176.549 175.900 0.065 0.000 1.240 86 Y CA -0.292 57.836 58.100 0.046 0.000 1.365 86 Y CB 0.587 39.063 38.460 0.027 0.000 1.289 86 Y HN 0.667 nan 8.280 nan 0.000 0.548 87 A N 2.908 125.899 122.820 0.286 0.000 2.445 87 A HA 0.133 4.452 4.320 -0.000 0.000 0.242 87 A C 1.186 178.858 177.584 0.148 0.000 1.075 87 A CA -0.442 51.734 52.037 0.231 0.000 0.777 87 A CB 0.286 19.490 19.000 0.341 0.000 1.013 87 A HN 0.967 nan 8.150 nan 0.000 0.493 88 K N -0.135 120.308 120.400 0.072 0.000 2.148 88 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 88 K C 0.684 177.311 176.600 0.045 0.000 1.050 88 K CA 1.701 58.010 56.287 0.037 0.000 0.942 88 K CB -0.203 32.292 32.500 -0.009 0.000 0.724 88 K HN 0.924 nan 8.250 nan 0.000 0.446 89 T N -1.418 113.174 114.554 0.062 0.000 2.896 89 T HA 0.228 4.578 4.350 -0.000 0.000 0.297 89 T C -0.848 173.884 174.700 0.054 0.000 1.108 89 T CA -1.215 60.910 62.100 0.041 0.000 1.004 89 T CB 1.970 70.846 68.868 0.014 0.000 1.159 89 T HN -0.202 nan 8.240 nan 0.000 0.499 90 D N 2.031 122.451 120.400 0.034 0.000 2.488 90 D HA 0.246 4.886 4.640 -0.000 0.000 0.238 90 D C 0.325 176.623 176.300 -0.003 0.000 1.138 90 D CA 0.496 54.513 54.000 0.027 0.000 0.873 90 D CB 0.646 41.444 40.800 -0.003 0.000 1.183 90 D HN 0.544 nan 8.370 nan 0.000 0.458 91 S N 1.552 117.251 115.700 -0.002 0.000 2.585 91 S HA 0.002 4.472 4.470 -0.000 0.000 0.273 91 S C 0.996 175.558 174.600 -0.063 0.000 1.339 91 S CA -0.816 57.353 58.200 -0.050 0.000 1.028 91 S CB 0.877 64.058 63.200 -0.033 0.000 0.906 91 S HN 0.339 nan 8.310 nan 0.000 0.528 92 D N 2.000 122.354 120.400 -0.076 0.000 2.133 92 D HA -0.192 4.448 4.640 -0.000 0.000 0.192 92 D C 1.853 178.118 176.300 -0.059 0.000 1.001 92 D CA 1.620 55.581 54.000 -0.064 0.000 0.844 92 D CB -0.467 40.294 40.800 -0.064 0.000 0.944 92 D HN 0.729 nan 8.370 nan 0.000 0.447 93 I N -1.844 118.691 120.570 -0.058 0.000 2.361 93 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 93 I C 2.000 178.071 176.117 -0.077 0.000 1.133 93 I CA 0.978 62.245 61.300 -0.055 0.000 1.413 93 I CB -0.266 37.708 38.000 -0.043 0.000 1.073 93 I HN -0.108 nan 8.210 nan 0.000 0.424 94 I N 2.037 122.545 120.570 -0.103 0.000 2.333 94 I HA -0.088 4.082 4.170 -0.000 0.000 0.246 94 I C 3.004 179.038 176.117 -0.139 0.000 1.106 94 I CA 1.463 62.654 61.300 -0.182 0.000 1.411 94 I CB -1.380 36.467 38.000 -0.255 0.000 1.082 94 I HN 0.312 nan 8.210 nan 0.000 0.420 95 A N 1.001 123.767 122.820 -0.090 0.000 1.873 95 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 95 A C 2.136 179.688 177.584 -0.053 0.000 1.186 95 A CA 1.242 53.241 52.037 -0.062 0.000 0.616 95 A CB -0.361 18.611 19.000 -0.046 0.000 0.823 95 A HN 0.213 nan 8.150 nan 0.000 0.442 96 K N -0.445 119.924 120.400 -0.051 0.000 2.360 96 K HA 0.027 4.347 4.320 -0.000 0.000 0.201 96 K C 0.951 177.528 176.600 -0.039 0.000 1.046 96 K CA 0.385 56.648 56.287 -0.040 0.000 0.945 96 K CB -0.499 31.979 32.500 -0.037 0.000 0.750 96 K HN 0.558 nan 8.250 nan 0.000 0.464 97 M N 0.000 119.569 119.600 -0.051 0.000 2.572 97 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 97 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 97 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 97 M HN 0.000 nan 8.290 nan 0.000 0.411