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 1m5p_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 0.000 174.768 174.700 0.114 0.000 1.109 6 T CA 0.000 62.175 62.100 0.124 0.000 1.349 6 T CB 0.000 68.953 68.868 0.142 0.000 0.612 7 R N 1.298 121.809 120.500 0.018 0.000 2.491 7 R HA 0.380 4.720 4.340 -0.000 0.000 0.283 7 R C -2.478 173.627 176.300 -0.324 0.000 1.072 7 R CA -1.530 54.516 56.100 -0.091 0.000 1.048 7 R CB 0.205 30.464 30.300 -0.068 0.000 0.983 7 R HN 0.291 nan 8.270 nan 0.000 0.450 8 P HA -0.068 nan 4.420 nan 0.000 0.266 8 P C -0.959 175.924 177.300 -0.694 0.000 1.193 8 P CA 0.297 62.594 63.100 -1.338 0.000 0.770 8 P CB 0.531 31.763 31.700 -0.779 0.000 0.836 9 N N 0.780 119.117 118.700 -0.605 0.000 2.525 9 N HA 0.132 4.872 4.740 -0.000 0.000 0.270 9 N C 0.518 176.053 175.510 0.041 0.000 1.321 9 N CA -0.410 52.582 53.050 -0.098 0.000 0.797 9 N CB 0.820 39.338 38.487 0.053 0.000 1.529 9 N HN 0.299 nan 8.380 nan 0.000 0.491 10 H N -0.164 118.943 119.070 0.061 0.000 2.456 10 H HA 0.080 4.636 4.556 -0.000 0.000 0.296 10 H C 0.127 175.584 175.328 0.215 0.000 1.079 10 H CA 1.357 57.483 56.048 0.130 0.000 1.322 10 H CB 0.222 30.042 29.762 0.096 0.000 1.388 10 H HN 0.294 nan 8.280 nan 0.000 0.538 11 T N 1.546 116.281 114.554 0.302 0.000 2.895 11 T HA 0.502 4.852 4.350 -0.000 0.000 0.283 11 T C 0.151 175.012 174.700 0.269 0.000 1.014 11 T CA -0.769 61.488 62.100 0.263 0.000 1.037 11 T CB 1.393 70.414 68.868 0.256 0.000 1.006 11 T HN 0.190 nan 8.240 nan 0.000 0.468 12 I N 0.527 121.197 120.570 0.166 0.000 2.433 12 I HA 0.590 4.759 4.170 -0.000 0.000 0.292 12 I C -1.044 175.049 176.117 -0.041 0.000 1.001 12 I CA -1.341 59.998 61.300 0.066 0.000 1.119 12 I CB 1.325 39.288 38.000 -0.061 0.000 1.289 12 I HN 0.578 nan 8.210 nan 0.000 0.438 13 Y N 6.927 127.113 120.300 -0.189 0.000 2.313 13 Y HA 0.726 5.275 4.550 -0.000 0.000 0.332 13 Y C -0.968 174.736 175.900 -0.328 0.000 1.071 13 Y CA -0.396 57.457 58.100 -0.412 0.000 1.169 13 Y CB 1.124 39.362 38.460 -0.369 0.000 1.192 13 Y HN 0.558 nan 8.280 nan 0.000 0.487 14 I N 7.279 127.290 120.570 -0.931 0.000 2.498 14 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 14 I C -1.018 174.640 176.117 -0.765 0.000 1.032 14 I CA -0.625 60.290 61.300 -0.642 0.000 1.073 14 I CB 1.907 39.650 38.000 -0.428 0.000 1.251 14 I HN 0.839 nan 8.210 nan 0.000 0.426 15 N N 3.214 121.625 118.700 -0.482 0.000 2.902 15 N HA 0.474 5.214 4.740 -0.000 0.000 0.268 15 N C -0.265 175.166 175.510 -0.132 0.000 1.450 15 N CA -0.776 52.076 53.050 -0.330 0.000 0.819 15 N CB 1.430 39.738 38.487 -0.298 0.000 1.540 15 N HN 0.507 nan 8.380 nan 0.000 0.545 16 N N -1.166 117.495 118.700 -0.065 0.000 2.921 16 N HA -0.119 4.621 4.740 -0.000 0.000 0.248 16 N C -1.671 173.857 175.510 0.029 0.000 1.118 16 N CA 0.383 53.431 53.050 -0.004 0.000 0.740 16 N CB -1.348 37.142 38.487 0.006 0.000 1.091 16 N HN 0.561 nan 8.380 nan 0.000 0.553 17 L N 0.169 121.402 121.223 0.017 0.000 2.399 17 L HA 0.336 4.675 4.340 -0.000 0.000 0.266 17 L C 1.135 178.059 176.870 0.089 0.000 1.114 17 L CA -0.789 54.101 54.840 0.085 0.000 0.804 17 L CB 0.539 42.623 42.059 0.042 0.000 1.146 17 L HN 0.228 nan 8.230 nan 0.000 0.451 18 N N 1.631 120.411 118.700 0.133 0.000 2.406 18 N HA -0.043 4.697 4.740 -0.000 0.000 0.265 18 N C 0.648 176.161 175.510 0.005 0.000 1.203 18 N CA 0.318 53.410 53.050 0.071 0.000 0.945 18 N CB 0.671 39.212 38.487 0.091 0.000 1.165 18 N HN 0.557 nan 8.380 nan 0.000 0.485 19 E N 2.423 122.629 120.200 0.009 0.000 2.401 19 E HA -0.161 4.188 4.350 -0.000 0.000 0.199 19 E C 0.665 177.253 176.600 -0.021 0.000 1.023 19 E CA 0.919 57.316 56.400 -0.004 0.000 0.859 19 E CB 0.244 29.948 29.700 0.007 0.000 0.780 19 E HN 0.606 nan 8.360 nan 0.000 0.523 20 K N 0.170 120.553 120.400 -0.029 0.000 2.459 20 K HA 0.050 4.369 4.320 -0.000 0.000 0.193 20 K C 0.116 176.671 176.600 -0.074 0.000 1.030 20 K CA 0.034 56.300 56.287 -0.035 0.000 1.026 20 K CB 0.339 32.830 32.500 -0.014 0.000 0.809 20 K HN -0.003 nan 8.250 nan 0.000 0.504 21 I N 1.847 122.332 120.570 -0.142 0.000 2.519 21 I HA 0.007 4.176 4.170 -0.000 0.000 0.287 21 I C 0.315 176.354 176.117 -0.131 0.000 1.047 21 I CA -0.279 60.885 61.300 -0.226 0.000 1.381 21 I CB 0.743 38.431 38.000 -0.520 0.000 1.417 21 I HN -0.220 nan 8.210 nan 0.000 0.540 22 K N 4.419 124.761 120.400 -0.098 0.000 2.258 22 K HA 0.095 4.414 4.320 -0.000 0.000 0.264 22 K C 1.133 177.710 176.600 -0.038 0.000 1.007 22 K CA 0.014 56.272 56.287 -0.048 0.000 0.941 22 K CB 0.417 32.901 32.500 -0.027 0.000 0.966 22 K HN 0.418 nan 8.250 nan 0.000 0.480 23 K N 2.082 122.474 120.400 -0.013 0.000 2.001 23 K HA -0.249 4.071 4.320 -0.000 0.000 0.214 23 K C 0.964 177.575 176.600 0.017 0.000 1.050 23 K CA 2.337 58.627 56.287 0.005 0.000 0.934 23 K CB -0.115 32.391 32.500 0.010 0.000 0.718 23 K HN 0.807 nan 8.250 nan 0.000 0.443 24 D N 0.111 120.520 120.400 0.015 0.000 2.104 24 D HA -0.243 4.396 4.640 -0.000 0.000 0.194 24 D C 1.871 178.195 176.300 0.040 0.000 0.994 24 D CA 1.360 55.375 54.000 0.025 0.000 0.830 24 D CB -0.538 40.273 40.800 0.017 0.000 0.959 24 D HN 0.293 nan 8.370 nan 0.000 0.452 25 E N 0.841 121.056 120.200 0.024 0.000 2.033 25 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 25 E C 2.173 178.815 176.600 0.070 0.000 1.011 25 E CA 0.792 57.215 56.400 0.038 0.000 0.815 25 E CB -0.597 29.093 29.700 -0.016 0.000 0.755 25 E HN 0.243 nan 8.360 nan 0.000 0.451 26 L N 0.877 122.110 121.223 0.016 0.000 1.989 26 L HA -0.165 4.174 4.340 -0.000 0.000 0.211 26 L C 2.283 179.269 176.870 0.193 0.000 1.071 26 L CA 2.159 57.055 54.840 0.093 0.000 0.749 26 L CB -0.703 41.374 42.059 0.030 0.000 0.890 26 L HN 0.099 nan 8.230 nan 0.000 0.431 27 K N -0.452 120.023 120.400 0.125 0.000 1.987 27 K HA -0.305 4.015 4.320 -0.000 0.000 0.216 27 K C 2.258 178.967 176.600 0.183 0.000 1.051 27 K CA 2.352 58.717 56.287 0.130 0.000 0.942 27 K CB -0.315 32.232 32.500 0.079 0.000 0.722 27 K HN 0.305 nan 8.250 nan 0.000 0.444 28 K N 0.333 120.824 120.400 0.151 0.000 2.015 28 K HA -0.216 4.104 4.320 -0.000 0.000 0.216 28 K C 2.048 178.792 176.600 0.241 0.000 1.052 28 K CA 2.393 58.777 56.287 0.162 0.000 0.937 28 K CB -0.213 32.353 32.500 0.110 0.000 0.719 28 K HN 0.072 nan 8.250 nan 0.000 0.446 29 S N 1.375 117.243 115.700 0.281 0.000 2.353 29 S HA -0.175 4.295 4.470 -0.000 0.000 0.222 29 S C 1.995 176.865 174.600 0.449 0.000 1.035 29 S CA 1.622 60.037 58.200 0.359 0.000 1.025 29 S CB -0.433 63.034 63.200 0.446 0.000 0.902 29 S HN 0.284 nan 8.310 nan 0.000 0.440 30 L N 0.427 121.952 121.223 0.503 0.000 2.021 30 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 30 L C 2.526 179.603 176.870 0.345 0.000 1.074 30 L CA 1.973 57.041 54.840 0.381 0.000 0.760 30 L CB -0.549 41.669 42.059 0.266 0.000 0.889 30 L HN 0.403 nan 8.230 nan 0.000 0.433 31 H N -0.766 118.429 119.070 0.209 0.000 2.387 31 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 31 H C 2.085 177.500 175.328 0.145 0.000 1.090 31 H CA 1.520 57.662 56.048 0.157 0.000 1.332 31 H CB 0.112 29.933 29.762 0.098 0.000 1.386 31 H HN 0.366 nan 8.280 nan 0.000 0.516 32 A N 0.027 122.978 122.820 0.219 0.000 1.898 32 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 32 A C 2.171 179.764 177.584 0.015 0.000 1.181 32 A CA 1.627 53.740 52.037 0.127 0.000 0.620 32 A CB -0.442 18.638 19.000 0.135 0.000 0.819 32 A HN 0.403 nan 8.150 nan 0.000 0.442 33 I N -2.163 118.393 120.570 -0.023 0.000 2.617 33 I HA -0.020 4.150 4.170 -0.000 0.000 0.256 33 I C 1.445 177.325 176.117 -0.395 0.000 1.167 33 I CA 1.001 62.129 61.300 -0.287 0.000 1.469 33 I CB -0.282 37.463 38.000 -0.426 0.000 1.098 33 I HN 0.297 nan 8.210 nan 0.000 0.436 34 F N -0.766 119.192 119.950 0.013 0.000 2.717 34 F HA 0.074 4.601 4.527 -0.000 0.000 0.297 34 F C 2.583 178.499 175.800 0.193 0.000 1.113 34 F CA 0.545 58.662 58.000 0.196 0.000 1.319 34 F CB -0.586 38.482 39.000 0.114 0.000 1.097 34 F HN 0.006 nan 8.300 nan 0.000 0.595 35 S N 1.604 117.339 115.700 0.059 0.000 2.440 35 S HA -0.254 4.215 4.470 -0.000 0.000 0.238 35 S C 1.996 176.606 174.600 0.016 0.000 1.010 35 S CA 1.206 59.387 58.200 -0.032 0.000 0.972 35 S CB -0.692 62.409 63.200 -0.165 0.000 0.774 35 S HN 0.593 nan 8.310 nan 0.000 0.501 36 R N -0.518 119.896 120.500 -0.142 0.000 2.328 36 R HA 0.114 4.454 4.340 -0.000 0.000 0.207 36 R C 0.896 176.936 176.300 -0.433 0.000 1.056 36 R CA 1.020 56.916 56.100 -0.340 0.000 1.016 36 R CB -0.749 29.233 30.300 -0.528 0.000 0.872 36 R HN 0.507 nan 8.270 nan 0.000 0.471 37 F N 0.843 120.839 119.950 0.077 0.000 2.776 37 F HA 0.387 4.914 4.527 -0.000 0.000 0.300 37 F C 1.221 176.999 175.800 -0.037 0.000 1.116 37 F CA 0.580 58.565 58.000 -0.025 0.000 1.375 37 F CB 0.796 39.715 39.000 -0.135 0.000 1.109 37 F HN 0.305 nan 8.300 nan 0.000 0.585 38 G N -0.099 108.828 108.800 0.212 0.000 2.359 38 G HA2 0.017 3.977 3.960 -0.000 0.000 0.314 38 G HA3 0.017 3.977 3.960 -0.000 0.000 0.314 38 G C -1.453 173.617 174.900 0.284 0.000 1.364 38 G CA -1.220 43.995 45.100 0.192 0.000 0.978 38 G HN 0.012 nan 8.290 nan 0.000 0.615 39 Q N -0.656 119.271 119.800 0.213 0.000 2.304 39 Q HA 0.331 4.671 4.340 -0.000 0.000 0.301 39 Q C -0.109 176.033 176.000 0.238 0.000 1.063 39 Q CA 0.395 56.313 55.803 0.193 0.000 0.947 39 Q CB 0.222 29.047 28.738 0.145 0.000 1.201 39 Q HN 0.428 nan 8.270 nan 0.000 0.389 40 I N 6.244 126.898 120.570 0.140 0.000 2.354 40 I HA 0.040 4.210 4.170 -0.000 0.000 0.286 40 I C 0.644 176.796 176.117 0.058 0.000 1.007 40 I CA -0.385 60.914 61.300 -0.002 0.000 1.167 40 I CB 1.139 39.063 38.000 -0.126 0.000 1.320 40 I HN 0.766 nan 8.210 nan 0.000 0.458 41 L N 4.057 125.301 121.223 0.035 0.000 2.217 41 L HA 0.091 4.431 4.340 -0.000 0.000 0.211 41 L C 0.358 177.241 176.870 0.022 0.000 1.107 41 L CA 1.092 55.957 54.840 0.043 0.000 0.783 41 L CB -0.257 41.829 42.059 0.046 0.000 0.919 41 L HN 0.649 nan 8.230 nan 0.000 0.442 42 D N -1.738 118.659 120.400 -0.005 0.000 2.798 42 D HA 0.404 5.044 4.640 -0.000 0.000 0.265 42 D C -1.516 174.771 176.300 -0.020 0.000 1.223 42 D CA -0.432 53.568 54.000 0.000 0.000 0.743 42 D CB 1.794 42.591 40.800 -0.005 0.000 1.276 42 D HN -0.185 nan 8.370 nan 0.000 0.421 43 I N 1.995 122.570 120.570 0.009 0.000 2.497 43 I HA 0.250 4.420 4.170 -0.000 0.000 0.284 43 I C -0.834 175.307 176.117 0.039 0.000 1.060 43 I CA -0.718 60.590 61.300 0.013 0.000 1.071 43 I CB 1.643 39.667 38.000 0.041 0.000 1.216 43 I HN 0.145 nan 8.210 nan 0.000 0.442 44 L N 7.343 128.610 121.223 0.074 0.000 2.272 44 L HA 0.601 4.940 4.340 -0.000 0.000 0.289 44 L C -0.273 176.679 176.870 0.135 0.000 1.032 44 L CA -0.617 54.270 54.840 0.077 0.000 0.810 44 L CB 1.410 43.480 42.059 0.017 0.000 1.205 44 L HN 0.238 nan 8.230 nan 0.000 0.422 45 V N 2.403 122.370 119.914 0.087 0.000 2.638 45 V HA 0.607 4.727 4.120 -0.000 0.000 0.306 45 V C -0.206 175.928 176.094 0.066 0.000 1.052 45 V CA -0.469 61.882 62.300 0.084 0.000 0.885 45 V CB 2.272 34.129 31.823 0.057 0.000 0.999 45 V HN 0.848 nan 8.190 nan 0.000 0.424 46 S N 3.724 119.469 115.700 0.074 0.000 2.575 46 S HA 0.513 4.983 4.470 -0.000 0.000 0.278 46 S C 0.139 174.767 174.600 0.047 0.000 1.139 46 S CA -0.798 57.435 58.200 0.055 0.000 0.954 46 S CB 1.566 64.803 63.200 0.061 0.000 1.054 46 S HN 0.696 nan 8.310 nan 0.000 0.483 47 R N 2.139 122.657 120.500 0.031 0.000 2.480 47 R HA 0.149 4.489 4.340 -0.000 0.000 0.277 47 R C 0.664 176.979 176.300 0.025 0.000 1.008 47 R CA -0.065 56.049 56.100 0.024 0.000 1.090 47 R CB -0.177 30.130 30.300 0.012 0.000 1.234 47 R HN 0.704 nan 8.270 nan 0.000 0.549 48 S N 0.200 115.919 115.700 0.031 0.000 2.593 48 S HA 0.024 4.493 4.470 -0.000 0.000 0.269 48 S C 1.445 176.064 174.600 0.032 0.000 1.334 48 S CA -0.735 57.482 58.200 0.029 0.000 1.015 48 S CB 1.187 64.405 63.200 0.030 0.000 0.912 48 S HN 0.180 nan 8.310 nan 0.000 0.541 49 L N 1.209 122.449 121.223 0.027 0.000 2.030 49 L HA -0.204 4.135 4.340 -0.000 0.000 0.222 49 L C 2.103 178.995 176.870 0.037 0.000 1.082 49 L CA 2.055 56.911 54.840 0.028 0.000 0.785 49 L CB -0.842 41.231 42.059 0.023 0.000 0.895 49 L HN 0.741 nan 8.230 nan 0.000 0.439 50 K N -1.369 119.057 120.400 0.043 0.000 2.418 50 K HA 0.090 4.410 4.320 -0.000 0.000 0.195 50 K C 1.466 178.115 176.600 0.081 0.000 1.035 50 K CA 0.630 56.951 56.287 0.056 0.000 1.003 50 K CB 0.042 32.573 32.500 0.052 0.000 0.793 50 K HN 0.412 nan 8.250 nan 0.000 0.494 51 M N 0.508 120.157 119.600 0.082 0.000 2.306 51 M HA 0.087 4.567 4.480 -0.000 0.000 0.292 51 M C 0.341 176.692 176.300 0.085 0.000 1.018 51 M CA -0.014 55.354 55.300 0.115 0.000 1.007 51 M CB 0.033 32.710 32.600 0.129 0.000 1.510 51 M HN 0.025 nan 8.290 nan 0.000 0.537 52 R N 0.542 121.076 120.500 0.056 0.000 2.643 52 R HA 0.408 4.748 4.340 -0.000 0.000 0.270 52 R C 0.886 177.201 176.300 0.025 0.000 1.061 52 R CA 1.023 57.144 56.100 0.035 0.000 1.107 52 R CB -0.102 30.214 30.300 0.026 0.000 0.999 52 R HN 0.327 nan 8.270 nan 0.000 0.460 53 G N 1.018 109.822 108.800 0.007 0.000 2.157 53 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.248 53 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.248 53 G C -0.370 174.493 174.900 -0.063 0.000 0.979 53 G CA 0.495 45.590 45.100 -0.009 0.000 0.650 53 G HN 0.707 nan 8.290 nan 0.000 0.529 54 Q N -1.057 118.696 119.800 -0.079 0.000 2.544 54 Q HA 0.858 5.198 4.340 -0.000 0.000 0.291 54 Q C -0.470 175.424 176.000 -0.177 0.000 1.068 54 Q CA -0.475 55.190 55.803 -0.231 0.000 0.785 54 Q CB 2.338 30.934 28.738 -0.236 0.000 1.481 54 Q HN 1.409 nan 8.270 nan 0.000 0.430 55 A N 0.654 123.271 122.820 -0.338 0.000 2.582 55 A HA 0.692 5.012 4.320 -0.000 0.000 0.297 55 A C -1.999 175.423 177.584 -0.271 0.000 1.059 55 A CA -0.612 51.339 52.037 -0.144 0.000 0.705 55 A CB 0.865 19.803 19.000 -0.103 0.000 1.279 55 A HN 0.469 nan 8.150 nan 0.000 0.404 56 F N 0.889 120.783 119.950 -0.093 0.000 2.443 56 F HA 0.634 5.161 4.527 -0.000 0.000 0.335 56 F C 0.215 175.928 175.800 -0.146 0.000 1.104 56 F CA -0.734 57.220 58.000 -0.077 0.000 1.013 56 F CB 2.283 41.288 39.000 0.008 0.000 1.136 56 F HN 0.273 nan 8.300 nan 0.000 0.470 57 V N 5.073 124.945 119.914 -0.070 0.000 2.409 57 V HA 0.393 4.513 4.120 -0.000 0.000 0.290 57 V C -0.216 175.717 176.094 -0.269 0.000 1.017 57 V CA -0.711 61.427 62.300 -0.270 0.000 0.841 57 V CB 1.496 32.976 31.823 -0.572 0.000 1.003 57 V HN 0.514 nan 8.190 nan 0.000 0.426 58 I N 5.257 125.707 120.570 -0.200 0.000 2.315 58 I HA 0.444 4.614 4.170 -0.000 0.000 0.291 58 I C -0.534 175.489 176.117 -0.157 0.000 1.006 58 I CA -0.096 61.159 61.300 -0.076 0.000 1.265 58 I CB 0.722 38.726 38.000 0.008 0.000 1.387 58 I HN 0.337 nan 8.210 nan 0.000 0.475 59 F N 4.824 124.826 119.950 0.087 0.000 2.432 59 F HA 0.325 4.851 4.527 -0.000 0.000 0.329 59 F C 1.468 177.354 175.800 0.143 0.000 1.076 59 F CA -0.582 57.469 58.000 0.084 0.000 1.018 59 F CB 1.451 40.478 39.000 0.045 0.000 1.201 59 F HN 0.440 nan 8.300 nan 0.000 0.489 60 K N 0.227 120.832 120.400 0.343 0.000 2.217 60 K HA -0.020 4.300 4.320 -0.000 0.000 0.202 60 K C -0.205 176.565 176.600 0.283 0.000 1.051 60 K CA 1.213 57.663 56.287 0.272 0.000 0.952 60 K CB 0.269 32.880 32.500 0.186 0.000 0.736 60 K HN 0.462 nan 8.250 nan 0.000 0.453 61 E N 0.185 120.491 120.200 0.176 0.000 2.266 61 E HA 0.081 4.431 4.350 -0.000 0.000 0.268 61 E C 0.695 177.180 176.600 -0.193 0.000 0.879 61 E CA -0.324 56.069 56.400 -0.012 0.000 0.762 61 E CB 2.226 31.929 29.700 0.005 0.000 1.199 61 E HN -0.202 nan 8.360 nan 0.000 0.422 62 V N 1.843 121.510 119.914 -0.413 0.000 2.343 62 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 62 V C 2.361 178.332 176.094 -0.205 0.000 1.051 62 V CA 2.419 64.493 62.300 -0.376 0.000 1.036 62 V CB -0.632 30.950 31.823 -0.403 0.000 0.654 62 V HN 0.773 nan 8.190 nan 0.000 0.451 63 S N 0.112 115.718 115.700 -0.157 0.000 2.374 63 S HA -0.281 4.189 4.470 -0.000 0.000 0.227 63 S C 2.074 176.581 174.600 -0.154 0.000 1.037 63 S CA 2.098 60.232 58.200 -0.109 0.000 1.024 63 S CB -0.800 62.358 63.200 -0.070 0.000 0.861 63 S HN 0.509 nan 8.310 nan 0.000 0.456 64 S N 2.231 117.805 115.700 -0.209 0.000 2.383 64 S HA 0.010 4.480 4.470 -0.000 0.000 0.229 64 S C 2.292 176.439 174.600 -0.756 0.000 1.030 64 S CA 1.228 59.190 58.200 -0.396 0.000 1.002 64 S CB -0.884 62.079 63.200 -0.395 0.000 0.829 64 S HN 0.845 nan 8.310 nan 0.000 0.467 65 A N 0.924 123.405 122.820 -0.565 0.000 1.929 65 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 65 A C 2.306 179.799 177.584 -0.152 0.000 1.176 65 A CA 1.750 53.560 52.037 -0.377 0.000 0.628 65 A CB -1.171 17.877 19.000 0.081 0.000 0.816 65 A HN 0.457 nan 8.150 nan 0.000 0.444 66 T N 0.603 115.151 114.554 -0.009 0.000 2.759 66 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 66 T C 1.778 176.405 174.700 -0.122 0.000 1.042 66 T CA 1.574 63.717 62.100 0.071 0.000 1.140 66 T CB -0.469 68.452 68.868 0.088 0.000 0.864 66 T HN 0.596 nan 8.240 nan 0.000 0.455 67 N N 0.804 119.388 118.700 -0.194 0.000 2.171 67 N HA -0.019 4.720 4.740 -0.000 0.000 0.184 67 N C 2.289 177.482 175.510 -0.527 0.000 1.021 67 N CA 0.997 53.928 53.050 -0.199 0.000 0.854 67 N CB -0.153 38.330 38.487 -0.007 0.000 0.994 67 N HN 0.350 nan 8.380 nan 0.000 0.426 68 A N 1.631 123.907 122.820 -0.907 0.000 1.933 68 A HA -0.121 4.198 4.320 -0.000 0.000 0.218 68 A C 2.189 179.463 177.584 -0.516 0.000 1.175 68 A CA 0.933 52.223 52.037 -1.245 0.000 0.628 68 A CB -0.609 17.928 19.000 -0.772 0.000 0.814 68 A HN 0.267 nan 8.150 nan 0.000 0.444 69 L N -0.250 120.748 121.223 -0.375 0.000 2.046 69 L HA -0.110 4.229 4.340 -0.000 0.000 0.208 69 L C 2.343 179.084 176.870 -0.214 0.000 1.077 69 L CA 2.026 56.684 54.840 -0.303 0.000 0.747 69 L CB -0.460 41.307 42.059 -0.486 0.000 0.896 69 L HN 0.326 nan 8.230 nan 0.000 0.432 70 R N -1.024 119.360 120.500 -0.193 0.000 2.148 70 R HA 0.030 4.370 4.340 -0.000 0.000 0.223 70 R C 1.808 178.072 176.300 -0.060 0.000 1.088 70 R CA 1.207 57.244 56.100 -0.105 0.000 0.985 70 R CB -0.208 30.050 30.300 -0.070 0.000 0.880 70 R HN 0.371 nan 8.270 nan 0.000 0.451 71 S N -0.357 115.289 115.700 -0.089 0.000 2.556 71 S HA 0.199 4.669 4.470 -0.000 0.000 0.216 71 S C 0.968 175.599 174.600 0.051 0.000 0.970 71 S CA 0.307 58.519 58.200 0.021 0.000 0.912 71 S CB 0.611 63.906 63.200 0.159 0.000 0.790 71 S HN 0.145 nan 8.310 nan 0.000 0.504 72 M N 0.343 119.939 119.600 -0.007 0.000 2.327 72 M HA 0.317 4.797 4.480 -0.000 0.000 0.365 72 M C -0.018 176.343 176.300 0.101 0.000 0.992 72 M CA -0.090 55.240 55.300 0.050 0.000 0.985 72 M CB -0.433 32.137 32.600 -0.050 0.000 1.673 72 M HN 0.092 nan 8.290 nan 0.000 0.586 73 Q N 1.720 121.549 119.800 0.048 0.000 2.239 73 Q HA 0.374 4.714 4.340 -0.000 0.000 0.286 73 Q C 1.242 177.284 176.000 0.070 0.000 1.102 73 Q CA 1.936 57.759 55.803 0.032 0.000 0.936 73 Q CB -0.024 28.711 28.738 -0.004 0.000 1.127 73 Q HN 0.692 nan 8.270 nan 0.000 0.380 74 G N 3.732 112.578 108.800 0.075 0.000 2.179 74 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 74 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 74 G C -0.027 174.936 174.900 0.103 0.000 0.977 74 G CA -0.030 45.112 45.100 0.070 0.000 0.641 74 G HN 0.655 nan 8.290 nan 0.000 0.533 75 F N 2.709 122.663 119.950 0.007 0.000 2.623 75 F HA 0.434 4.961 4.527 -0.000 0.000 0.383 75 F C -1.446 174.396 175.800 0.069 0.000 1.077 75 F CA -1.056 56.956 58.000 0.019 0.000 1.268 75 F CB 0.665 39.654 39.000 -0.017 0.000 1.053 75 F HN -0.007 nan 8.300 nan 0.000 0.571 76 P HA 0.091 nan 4.420 nan 0.000 0.271 76 P C -1.323 176.055 177.300 0.129 0.000 1.226 76 P CA 0.445 63.429 63.100 -0.193 0.000 0.765 76 P CB 0.219 31.698 31.700 -0.368 0.000 0.835 77 F N 4.079 124.067 119.950 0.064 0.000 2.607 77 F HA 0.275 4.802 4.527 -0.000 0.000 0.322 77 F C -0.552 175.363 175.800 0.192 0.000 1.176 77 F CA -0.623 57.475 58.000 0.163 0.000 0.977 77 F CB 0.866 40.041 39.000 0.292 0.000 1.242 77 F HN 0.281 nan 8.300 nan 0.000 0.465 78 Y N 5.461 125.648 120.300 -0.188 0.000 3.007 78 Y HA -0.320 4.230 4.550 -0.000 0.000 0.212 78 Y C 0.890 176.782 175.900 -0.013 0.000 1.180 78 Y CA 1.370 59.397 58.100 -0.122 0.000 1.076 78 Y CB -1.254 37.131 38.460 -0.125 0.000 1.254 78 Y HN 0.740 nan 8.280 nan 0.000 0.534 79 D N -2.181 118.258 120.400 0.064 0.000 3.028 79 D HA -0.205 4.435 4.640 -0.000 0.000 0.207 79 D C -0.002 176.342 176.300 0.075 0.000 1.100 79 D CA 1.550 55.582 54.000 0.052 0.000 0.995 79 D CB -0.697 40.133 40.800 0.050 0.000 1.108 79 D HN 0.596 nan 8.370 nan 0.000 0.421 80 K N 0.251 120.727 120.400 0.127 0.000 2.464 80 K HA 0.436 4.756 4.320 -0.000 0.000 0.253 80 K C -2.762 173.920 176.600 0.136 0.000 0.933 80 K CA -1.519 54.837 56.287 0.115 0.000 0.801 80 K CB 3.168 35.742 32.500 0.124 0.000 1.271 80 K HN -0.204 nan 8.250 nan 0.000 0.430 81 P HA 0.122 nan 4.420 nan 0.000 0.292 81 P C -0.552 176.802 177.300 0.089 0.000 1.326 81 P CA -0.527 62.623 63.100 0.084 0.000 0.787 81 P CB 0.599 32.321 31.700 0.037 0.000 0.903 82 M N 2.515 122.185 119.600 0.118 0.000 2.248 82 M HA 0.330 4.810 4.480 -0.000 0.000 0.337 82 M C 0.115 176.429 176.300 0.024 0.000 1.121 82 M CA 0.173 55.506 55.300 0.056 0.000 1.155 82 M CB 0.935 33.549 32.600 0.024 0.000 1.514 82 M HN 0.179 nan 8.290 nan 0.000 0.452 83 R N 3.186 123.672 120.500 -0.023 0.000 2.393 83 R HA 0.735 5.075 4.340 -0.000 0.000 0.310 83 R C -1.672 174.581 176.300 -0.079 0.000 0.968 83 R CA -0.492 55.588 56.100 -0.032 0.000 0.867 83 R CB 1.100 31.387 30.300 -0.022 0.000 1.124 83 R HN 0.937 nan 8.270 nan 0.000 0.450 84 I N 4.106 124.632 120.570 -0.073 0.000 2.466 84 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 84 I C -0.606 175.437 176.117 -0.123 0.000 1.026 84 I CA -0.786 60.442 61.300 -0.120 0.000 1.078 84 I CB 2.096 40.023 38.000 -0.121 0.000 1.249 84 I HN 0.567 nan 8.210 nan 0.000 0.429 85 Q N 4.113 123.863 119.800 -0.083 0.000 2.433 85 Q HA 0.515 4.855 4.340 -0.000 0.000 0.279 85 Q C -1.536 174.439 176.000 -0.043 0.000 1.105 85 Q CA -1.033 54.732 55.803 -0.063 0.000 0.815 85 Q CB 2.625 31.405 28.738 0.071 0.000 1.403 85 Q HN 0.349 nan 8.270 nan 0.000 0.435 86 Y N 0.769 121.086 120.300 0.029 0.000 2.397 86 Y HA 0.272 4.822 4.550 -0.000 0.000 0.335 86 Y C 0.622 176.560 175.900 0.064 0.000 1.213 86 Y CA -0.257 57.865 58.100 0.037 0.000 1.391 86 Y CB 0.523 38.996 38.460 0.021 0.000 1.293 86 Y HN 0.667 nan 8.280 nan 0.000 0.557 87 A N 3.664 126.653 122.820 0.281 0.000 2.498 87 A HA 0.083 4.403 4.320 -0.000 0.000 0.239 87 A C 1.279 178.952 177.584 0.148 0.000 1.068 87 A CA -0.359 51.814 52.037 0.226 0.000 0.766 87 A CB 0.207 19.395 19.000 0.313 0.000 1.003 87 A HN 0.974 nan 8.150 nan 0.000 0.497 88 K N 0.216 120.661 120.400 0.075 0.000 2.209 88 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 88 K C -0.011 176.617 176.600 0.046 0.000 1.048 88 K CA 1.407 57.718 56.287 0.039 0.000 0.940 88 K CB -0.021 32.474 32.500 -0.009 0.000 0.729 88 K HN 0.723 nan 8.250 nan 0.000 0.451 89 T N 0.897 115.491 114.554 0.067 0.000 2.912 89 T HA 0.139 4.488 4.350 -0.000 0.000 0.299 89 T C -1.089 173.645 174.700 0.057 0.000 1.052 89 T CA -0.939 61.188 62.100 0.045 0.000 0.996 89 T CB 1.970 70.850 68.868 0.021 0.000 1.070 89 T HN -0.054 nan 8.240 nan 0.000 0.465 90 D N 1.929 122.350 120.400 0.035 0.000 2.478 90 D HA 0.119 4.758 4.640 -0.000 0.000 0.234 90 D C 0.296 176.597 176.300 0.003 0.000 1.154 90 D CA 0.610 54.627 54.000 0.027 0.000 0.874 90 D CB 0.577 41.370 40.800 -0.011 0.000 1.198 90 D HN 0.312 nan 8.370 nan 0.000 0.455 91 S N 1.122 116.822 115.700 -0.001 0.000 2.610 91 S HA 0.054 4.524 4.470 -0.000 0.000 0.273 91 S C 0.964 175.529 174.600 -0.058 0.000 1.274 91 S CA -0.898 57.275 58.200 -0.045 0.000 1.023 91 S CB 1.136 64.314 63.200 -0.037 0.000 0.962 91 S HN 0.322 nan 8.310 nan 0.000 0.523 92 D N 1.739 122.095 120.400 -0.073 0.000 2.133 92 D HA -0.183 4.457 4.640 -0.000 0.000 0.192 92 D C 1.843 178.109 176.300 -0.056 0.000 1.001 92 D CA 1.498 55.461 54.000 -0.062 0.000 0.844 92 D CB -0.516 40.246 40.800 -0.063 0.000 0.944 92 D HN 0.641 nan 8.370 nan 0.000 0.447 93 I N -1.461 119.077 120.570 -0.054 0.000 2.567 93 I HA -0.152 4.017 4.170 -0.000 0.000 0.257 93 I C 1.953 178.032 176.117 -0.063 0.000 1.184 93 I CA 0.995 62.267 61.300 -0.047 0.000 1.451 93 I CB -0.342 37.638 38.000 -0.033 0.000 1.089 93 I HN -0.065 nan 8.210 nan 0.000 0.441 94 I N 1.285 121.804 120.570 -0.084 0.000 2.703 94 I HA 0.048 4.217 4.170 -0.000 0.000 0.259 94 I C 2.661 178.694 176.117 -0.140 0.000 1.151 94 I CA 1.224 62.432 61.300 -0.153 0.000 1.470 94 I CB -1.196 36.679 38.000 -0.207 0.000 1.112 94 I HN 0.361 nan 8.210 nan 0.000 0.437 95 A N 0.858 123.623 122.820 -0.092 0.000 1.897 95 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 95 A C 1.986 179.536 177.584 -0.057 0.000 1.181 95 A CA 0.974 52.969 52.037 -0.069 0.000 0.620 95 A CB -0.272 18.697 19.000 -0.051 0.000 0.821 95 A HN 0.168 nan 8.150 nan 0.000 0.443 96 K N -0.036 120.333 120.400 -0.052 0.000 2.574 96 K HA 0.062 4.381 4.320 -0.000 0.000 0.193 96 K C 0.629 177.206 176.600 -0.039 0.000 1.035 96 K CA 0.339 56.602 56.287 -0.040 0.000 0.982 96 K CB -0.496 31.983 32.500 -0.036 0.000 0.795 96 K HN 0.577 nan 8.250 nan 0.000 0.491 97 M N 0.000 119.570 119.600 -0.050 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 32.566 32.600 -0.056 0.000 1.302 97 M HN 0.000 nan 8.290 nan 0.000 0.411