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 1hfo_1_F DATA FIRST_RESID 1 DATA SEQUENCE PIFTLNTNIK ATDVPSDFLS STSALVGNIL SKPGSYVAVH INTDQQLSFG DATA SEQUENCE GSTNPAAFGT LMSIGGIEPS RNRDHSAKLF DHLNTKLGIP KNRMYIHFVN DATA SEQUENCE LNGDDVGWNG TTF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.319 177.300 0.032 0.000 1.155 1 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 1 P CB 0.000 31.678 31.700 -0.036 0.000 0.726 2 I N 0.951 121.556 120.570 0.057 0.000 2.533 2 I HA 0.526 4.697 4.170 0.002 0.000 0.290 2 I C -1.309 174.901 176.117 0.154 0.000 1.056 2 I CA -0.649 60.708 61.300 0.094 0.000 1.057 2 I CB 1.999 40.041 38.000 0.069 0.000 1.240 2 I HN 0.281 nan 8.210 nan 0.000 0.423 3 F N 5.543 125.499 119.950 0.010 0.000 2.460 3 F HA 0.581 5.109 4.527 0.001 0.000 0.341 3 F C -0.321 175.506 175.800 0.046 0.000 1.130 3 F CA -0.434 57.565 58.000 -0.002 0.000 0.962 3 F CB 1.609 40.591 39.000 -0.029 0.000 1.171 3 F HN 0.343 nan 8.300 nan 0.000 0.436 4 T N 7.603 121.829 114.554 -0.548 0.000 2.824 4 T HA 0.686 5.037 4.350 0.002 0.000 0.282 4 T C -1.920 172.364 174.700 -0.692 0.000 0.993 4 T CA -0.509 61.347 62.100 -0.406 0.000 0.967 4 T CB 0.900 69.756 68.868 -0.021 0.000 0.960 4 T HN 0.649 nan 8.240 nan 0.000 0.441 5 L N 4.934 125.753 121.223 -0.673 0.000 2.386 5 L HA 0.695 5.036 4.340 0.002 0.000 0.271 5 L C -1.072 175.451 176.870 -0.578 0.000 0.993 5 L CA -0.332 54.137 54.840 -0.617 0.000 0.819 5 L CB 2.121 43.889 42.059 -0.485 0.000 1.294 5 L HN 0.737 nan 8.230 nan 0.000 0.414 6 N N 1.857 120.157 118.700 -0.667 0.000 2.342 6 N HA 0.782 5.523 4.740 0.002 0.000 0.293 6 N C -1.232 174.042 175.510 -0.394 0.000 1.026 6 N CA -0.556 52.137 53.050 -0.595 0.000 0.857 6 N CB 2.086 40.041 38.487 -0.886 0.000 1.256 6 N HN 0.625 nan 8.380 nan 0.000 0.484 7 T N -0.255 114.161 114.554 -0.230 0.000 2.853 7 T HA 0.279 4.630 4.350 0.002 0.000 0.311 7 T C -0.626 174.030 174.700 -0.072 0.000 1.307 7 T CA -0.744 61.279 62.100 -0.127 0.000 1.019 7 T CB 0.741 69.504 68.868 -0.175 0.000 1.264 7 T HN 0.659 nan 8.240 nan 0.000 0.497 8 N N 1.900 120.582 118.700 -0.031 0.000 2.322 8 N HA 0.171 4.912 4.740 0.002 0.000 0.194 8 N C 0.801 176.285 175.510 -0.043 0.000 1.126 8 N CA -0.224 52.815 53.050 -0.018 0.000 0.845 8 N CB -0.710 37.788 38.487 0.017 0.000 0.976 8 N HN 0.778 nan 8.380 nan 0.000 0.475 9 I N -3.516 117.009 120.570 -0.074 0.000 2.662 9 I HA 0.535 4.706 4.170 0.002 0.000 0.291 9 I C 0.532 176.598 176.117 -0.085 0.000 1.046 9 I CA -1.249 60.002 61.300 -0.082 0.000 1.361 9 I CB 0.402 38.336 38.000 -0.109 0.000 1.429 9 I HN 0.007 nan 8.210 nan 0.000 0.558 10 K N 3.558 123.915 120.400 -0.071 0.000 2.295 10 K HA 0.579 4.900 4.320 0.002 0.000 0.270 10 K C 0.934 177.485 176.600 -0.081 0.000 1.011 10 K CA 0.116 56.364 56.287 -0.064 0.000 0.953 10 K CB 0.621 33.093 32.500 -0.046 0.000 0.956 10 K HN 0.917 nan 8.250 nan 0.000 0.477 11 A N 1.094 123.870 122.820 -0.074 0.000 2.019 11 A HA -0.115 4.206 4.320 0.002 0.000 0.219 11 A C 2.266 179.811 177.584 -0.065 0.000 1.164 11 A CA 2.499 54.488 52.037 -0.080 0.000 0.644 11 A CB -1.017 17.948 19.000 -0.058 0.000 0.805 11 A HN 1.239 nan 8.150 nan 0.000 0.449 12 T N -3.116 111.408 114.554 -0.050 0.000 3.051 12 T HA -0.069 4.282 4.350 0.002 0.000 0.269 12 T C 0.966 175.641 174.700 -0.043 0.000 1.127 12 T CA 1.362 63.440 62.100 -0.038 0.000 1.107 12 T CB -0.191 68.660 68.868 -0.029 0.000 0.898 12 T HN 0.432 nan 8.240 nan 0.000 0.517 13 D N 0.780 121.144 120.400 -0.060 0.000 2.366 13 D HA 0.163 4.804 4.640 0.002 0.000 0.205 13 D C 0.342 176.594 176.300 -0.080 0.000 1.022 13 D CA 0.077 54.040 54.000 -0.063 0.000 0.868 13 D CB 0.386 41.146 40.800 -0.067 0.000 0.953 13 D HN 0.299 nan 8.370 nan 0.000 0.514 14 V N 5.108 124.955 119.914 -0.112 0.000 2.485 14 V HA 0.063 4.184 4.120 0.002 0.000 0.287 14 V C -1.699 174.363 176.094 -0.054 0.000 1.022 14 V CA -0.946 61.263 62.300 -0.152 0.000 1.067 14 V CB 0.509 32.191 31.823 -0.237 0.000 0.967 14 V HN 0.050 nan 8.190 nan 0.000 0.479 15 P HA 0.068 nan 4.420 nan 0.000 0.269 15 P C 0.867 178.218 177.300 0.085 0.000 1.215 15 P CA -0.061 63.068 63.100 0.048 0.000 0.780 15 P CB 0.825 32.567 31.700 0.070 0.000 0.898 16 S N 0.263 116.000 115.700 0.062 0.000 2.474 16 S HA -0.143 4.328 4.470 0.002 0.000 0.235 16 S C 1.073 175.726 174.600 0.088 0.000 0.997 16 S CA 1.067 59.306 58.200 0.066 0.000 0.949 16 S CB -0.741 62.484 63.200 0.041 0.000 0.766 16 S HN 0.637 nan 8.310 nan 0.000 0.517 17 D N -0.385 120.072 120.400 0.096 0.000 2.363 17 D HA 0.033 4.674 4.640 0.002 0.000 0.214 17 D C 1.226 177.592 176.300 0.110 0.000 1.093 17 D CA -0.511 53.538 54.000 0.083 0.000 0.837 17 D CB -0.616 40.215 40.800 0.053 0.000 0.948 17 D HN 0.387 nan 8.370 nan 0.000 0.507 18 F N 1.687 121.656 119.950 0.032 0.000 2.069 18 F HA -0.131 4.397 4.527 0.002 0.000 0.298 18 F C 1.988 177.848 175.800 0.101 0.000 1.113 18 F CA 1.494 59.529 58.000 0.058 0.000 1.214 18 F CB -0.144 38.871 39.000 0.026 0.000 0.978 18 F HN -0.109 nan 8.300 nan 0.000 0.474 19 L N -0.999 120.320 121.223 0.160 0.000 2.017 19 L HA -0.230 4.111 4.340 0.002 0.000 0.208 19 L C 2.765 179.623 176.870 -0.020 0.000 1.073 19 L CA 1.596 56.482 54.840 0.075 0.000 0.745 19 L CB -1.103 41.040 42.059 0.140 0.000 0.894 19 L HN 0.226 nan 8.230 nan 0.000 0.432 20 S N -0.141 115.561 115.700 0.004 0.000 2.353 20 S HA -0.205 4.266 4.470 0.002 0.000 0.222 20 S C 2.262 176.830 174.600 -0.052 0.000 1.035 20 S CA 1.901 60.093 58.200 -0.014 0.000 1.025 20 S CB -0.242 62.962 63.200 0.007 0.000 0.902 20 S HN 0.600 nan 8.310 nan 0.000 0.440 21 S N 0.061 115.729 115.700 -0.054 0.000 2.383 21 S HA -0.072 4.399 4.470 0.002 0.000 0.227 21 S C 1.921 176.407 174.600 -0.189 0.000 1.026 21 S CA 1.590 59.757 58.200 -0.056 0.000 0.981 21 S CB -1.310 61.923 63.200 0.055 0.000 0.818 21 S HN 0.586 nan 8.310 nan 0.000 0.472 22 T N 1.863 116.243 114.554 -0.290 0.000 2.857 22 T HA -0.004 4.347 4.350 0.002 0.000 0.266 22 T C 2.082 176.598 174.700 -0.308 0.000 1.048 22 T CA 1.317 63.133 62.100 -0.473 0.000 1.139 22 T CB -0.595 67.966 68.868 -0.512 0.000 0.874 22 T HN 0.539 nan 8.240 nan 0.000 0.455 23 S N 1.112 116.711 115.700 -0.168 0.000 2.368 23 S HA -0.084 4.386 4.470 0.002 0.000 0.225 23 S C 2.390 176.919 174.600 -0.118 0.000 1.030 23 S CA 1.329 59.469 58.200 -0.099 0.000 0.999 23 S CB -0.544 62.630 63.200 -0.043 0.000 0.844 23 S HN 0.514 nan 8.310 nan 0.000 0.459 24 A N 1.592 124.338 122.820 -0.124 0.000 1.858 24 A HA -0.027 4.294 4.320 0.002 0.000 0.216 24 A C 2.188 179.685 177.584 -0.144 0.000 1.190 24 A CA 1.779 53.750 52.037 -0.110 0.000 0.617 24 A CB -1.132 17.814 19.000 -0.090 0.000 0.827 24 A HN 0.579 nan 8.150 nan 0.000 0.443 25 L N 0.080 121.172 121.223 -0.218 0.000 1.989 25 L HA -0.147 4.194 4.340 0.002 0.000 0.211 25 L C 2.411 179.144 176.870 -0.229 0.000 1.071 25 L CA 2.170 56.860 54.840 -0.250 0.000 0.749 25 L CB -0.685 41.117 42.059 -0.429 0.000 0.890 25 L HN 0.162 nan 8.230 nan 0.000 0.431 26 V N 0.282 120.036 119.914 -0.266 0.000 2.282 26 V HA -0.285 3.836 4.120 0.002 0.000 0.249 26 V C 2.623 178.628 176.094 -0.148 0.000 1.057 26 V CA 1.957 64.122 62.300 -0.225 0.000 1.032 26 V CB -1.680 30.025 31.823 -0.196 0.000 0.645 26 V HN 0.676 nan 8.190 nan 0.000 0.447 27 G N -0.393 108.339 108.800 -0.113 0.000 2.422 27 G HA2 -0.281 3.680 3.960 0.002 0.000 0.218 27 G HA3 -0.281 3.680 3.960 0.002 0.000 0.218 27 G C 1.357 176.214 174.900 -0.072 0.000 1.146 27 G CA 1.177 46.230 45.100 -0.078 0.000 0.769 27 G HN 0.645 nan 8.290 nan 0.000 0.547 28 N N 0.638 119.290 118.700 -0.080 0.000 2.039 28 N HA -0.108 4.633 4.740 0.002 0.000 0.193 28 N C 2.351 177.836 175.510 -0.042 0.000 1.044 28 N CA 1.484 54.498 53.050 -0.059 0.000 0.847 28 N CB -0.342 38.107 38.487 -0.064 0.000 1.030 28 N HN 0.534 nan 8.380 nan 0.000 0.422 29 I N -1.098 119.439 120.570 -0.054 0.000 2.493 29 I HA -0.120 4.051 4.170 0.002 0.000 0.254 29 I C 1.400 177.526 176.117 0.015 0.000 1.160 29 I CA 1.434 62.736 61.300 0.004 0.000 1.445 29 I CB -0.290 37.711 38.000 0.003 0.000 1.086 29 I HN 0.079 nan 8.210 nan 0.000 0.433 30 L N 0.818 121.994 121.223 -0.077 0.000 2.607 30 L HA 0.217 4.558 4.340 0.002 0.000 0.228 30 L C 0.740 177.587 176.870 -0.037 0.000 1.123 30 L CA -0.119 54.681 54.840 -0.067 0.000 0.890 30 L CB -0.129 41.856 42.059 -0.123 0.000 1.103 30 L HN 0.231 nan 8.230 nan 0.000 0.468 31 S N 0.931 116.612 115.700 -0.032 0.000 3.628 31 S HA -0.129 4.342 4.470 0.002 0.000 0.373 31 S C 0.054 174.631 174.600 -0.038 0.000 0.968 31 S CA 0.871 59.054 58.200 -0.028 0.000 1.215 31 S CB -1.114 62.076 63.200 -0.018 0.000 0.912 31 S HN 0.326 nan 8.310 nan 0.000 0.495 32 K N 1.140 121.514 120.400 -0.043 0.000 2.318 32 K HA 0.509 4.830 4.320 0.002 0.000 0.249 32 K C -2.501 174.095 176.600 -0.007 0.000 0.942 32 K CA -2.166 54.099 56.287 -0.036 0.000 0.808 32 K CB 1.127 33.592 32.500 -0.060 0.000 1.189 32 K HN 0.049 nan 8.250 nan 0.000 0.428 33 P HA 0.025 nan 4.420 nan 0.000 0.271 33 P C 0.753 178.053 177.300 -0.001 0.000 1.216 33 P CA -0.023 63.088 63.100 0.018 0.000 0.771 33 P CB 0.572 32.296 31.700 0.040 0.000 0.864 34 G N 2.476 111.257 108.800 -0.032 0.000 2.479 34 G HA2 -0.274 3.686 3.960 0.002 0.000 0.220 34 G HA3 -0.274 3.686 3.960 0.002 0.000 0.220 34 G C 1.540 176.404 174.900 -0.059 0.000 1.115 34 G CA 0.925 46.002 45.100 -0.039 0.000 0.757 34 G HN 0.619 nan 8.290 nan 0.000 0.560 35 S N -0.503 115.121 115.700 -0.127 0.000 2.442 35 S HA -0.089 4.382 4.470 0.002 0.000 0.236 35 S C 1.837 176.270 174.600 -0.278 0.000 1.007 35 S CA 0.892 58.956 58.200 -0.227 0.000 0.965 35 S CB -0.441 62.541 63.200 -0.365 0.000 0.773 35 S HN 0.397 nan 8.310 nan 0.000 0.504 36 Y N 1.276 121.525 120.300 -0.085 0.000 2.457 36 Y HA 0.464 5.015 4.550 0.001 0.000 0.263 36 Y C 0.512 176.358 175.900 -0.091 0.000 1.164 36 Y CA -0.950 57.068 58.100 -0.137 0.000 1.274 36 Y CB 0.150 38.458 38.460 -0.254 0.000 1.097 36 Y HN 0.080 nan 8.280 nan 0.000 0.523 37 V N 1.234 121.188 119.914 0.067 0.000 2.461 37 V HA 0.618 4.739 4.120 0.002 0.000 0.275 37 V C 0.222 176.354 176.094 0.062 0.000 1.047 37 V CA -0.879 61.449 62.300 0.046 0.000 0.955 37 V CB 0.695 32.523 31.823 0.009 0.000 0.988 37 V HN 0.186 nan 8.190 nan 0.000 0.471 38 A N 5.071 127.940 122.820 0.081 0.000 2.342 38 A HA 0.871 5.192 4.320 0.002 0.000 0.323 38 A C -0.873 176.785 177.584 0.124 0.000 1.125 38 A CA -0.531 51.565 52.037 0.098 0.000 0.785 38 A CB 1.614 20.676 19.000 0.103 0.000 1.221 38 A HN 0.653 nan 8.150 nan 0.000 0.463 39 V N 3.491 123.488 119.914 0.139 0.000 2.588 39 V HA 0.520 4.641 4.120 0.002 0.000 0.304 39 V C -0.433 175.795 176.094 0.224 0.000 1.042 39 V CA -0.467 61.949 62.300 0.193 0.000 0.877 39 V CB 1.697 33.617 31.823 0.161 0.000 0.996 39 V HN 1.012 nan 8.190 nan 0.000 0.425 40 H N 4.895 124.007 119.070 0.071 0.000 2.865 40 H HA 0.691 5.248 4.556 0.002 0.000 0.362 40 H C -2.024 173.295 175.328 -0.014 0.000 1.114 40 H CA -0.722 55.340 56.048 0.022 0.000 1.208 40 H CB 2.536 32.279 29.762 -0.032 0.000 1.727 40 H HN 0.695 nan 8.280 nan 0.000 0.534 41 I N 5.020 125.297 120.570 -0.488 0.000 2.512 41 I HA 0.235 4.406 4.170 0.002 0.000 0.287 41 I C -1.381 174.390 176.117 -0.577 0.000 1.069 41 I CA -0.609 60.356 61.300 -0.558 0.000 1.056 41 I CB 1.414 39.220 38.000 -0.324 0.000 1.229 41 I HN 0.653 nan 8.210 nan 0.000 0.429 42 N N 5.632 123.980 118.700 -0.586 0.000 2.469 42 N HA 0.394 5.134 4.740 0.002 0.000 0.253 42 N C -0.362 175.015 175.510 -0.221 0.000 0.970 42 N CA -0.353 52.525 53.050 -0.287 0.000 0.940 42 N CB 1.033 39.411 38.487 -0.182 0.000 1.128 42 N HN 0.670 nan 8.380 nan 0.000 0.503 43 T N 0.406 114.866 114.554 -0.157 0.000 2.893 43 T HA 0.289 4.640 4.350 0.002 0.000 0.279 43 T C 0.103 174.755 174.700 -0.079 0.000 0.991 43 T CA -0.386 61.633 62.100 -0.134 0.000 0.950 43 T CB 0.528 69.317 68.868 -0.132 0.000 1.223 43 T HN 0.550 nan 8.240 nan 0.000 0.585 44 D N 0.469 120.829 120.400 -0.067 0.000 2.737 44 D HA -0.127 4.514 4.640 0.002 0.000 0.233 44 D C -0.256 176.032 176.300 -0.020 0.000 1.155 44 D CA 0.658 54.635 54.000 -0.038 0.000 0.667 44 D CB -0.676 40.105 40.800 -0.031 0.000 1.060 44 D HN 0.385 nan 8.370 nan 0.000 0.427 45 Q N 0.200 119.989 119.800 -0.018 0.000 2.227 45 Q HA 0.272 4.613 4.340 0.002 0.000 0.245 45 Q C 0.512 176.531 176.000 0.032 0.000 0.926 45 Q CA -0.335 55.475 55.803 0.012 0.000 0.895 45 Q CB 0.857 29.607 28.738 0.020 0.000 1.230 45 Q HN 0.248 nan 8.270 nan 0.000 0.450 46 Q N 1.860 121.686 119.800 0.044 0.000 2.402 46 Q HA 0.246 4.587 4.340 0.002 0.000 0.238 46 Q C -0.834 175.211 176.000 0.074 0.000 1.126 46 Q CA -0.189 55.642 55.803 0.046 0.000 0.904 46 Q CB -0.022 28.739 28.738 0.038 0.000 1.357 46 Q HN 0.285 nan 8.270 nan 0.000 0.491 47 L N 2.175 123.448 121.223 0.083 0.000 2.439 47 L HA 0.430 4.771 4.340 0.002 0.000 0.270 47 L C -0.791 176.148 176.870 0.115 0.000 0.972 47 L CA -0.296 54.618 54.840 0.125 0.000 0.836 47 L CB 2.052 44.221 42.059 0.183 0.000 1.255 47 L HN 0.358 nan 8.230 nan 0.000 0.404 48 S N 3.712 119.473 115.700 0.102 0.000 2.501 48 S HA 0.785 5.256 4.470 0.002 0.000 0.301 48 S C -0.842 173.840 174.600 0.137 0.000 1.096 48 S CA -0.508 57.751 58.200 0.099 0.000 1.063 48 S CB 1.377 64.604 63.200 0.045 0.000 1.042 48 S HN 0.533 nan 8.310 nan 0.000 0.494 49 F N 1.941 121.897 119.950 0.010 0.000 2.536 49 F HA 0.605 5.133 4.527 0.001 0.000 0.322 49 F C 0.877 176.677 175.800 -0.001 0.000 1.144 49 F CA 0.317 58.318 58.000 0.001 0.000 0.924 49 F CB 1.405 40.393 39.000 -0.020 0.000 1.181 49 F HN 1.135 nan 8.300 nan 0.000 0.438 50 G N 3.354 112.064 108.800 -0.150 0.000 2.249 50 G HA2 0.009 3.970 3.960 0.002 0.000 0.273 50 G HA3 0.009 3.970 3.960 0.002 0.000 0.273 50 G C 1.068 175.979 174.900 0.018 0.000 1.036 50 G CA 0.609 45.694 45.100 -0.025 0.000 0.824 50 G HN 2.195 nan 8.290 nan 0.000 0.504 51 G N -2.018 106.782 108.800 -0.001 0.000 2.168 51 G HA2 0.016 3.977 3.960 0.002 0.000 0.263 51 G HA3 0.016 3.977 3.960 0.002 0.000 0.263 51 G C 0.495 175.416 174.900 0.036 0.000 0.977 51 G CA 1.429 46.536 45.100 0.012 0.000 0.659 51 G HN 2.172 nan 8.290 nan 0.000 0.533 52 S N -0.866 114.874 115.700 0.068 0.000 2.537 52 S HA 0.689 5.160 4.470 0.002 0.000 0.301 52 S C 1.284 175.932 174.600 0.079 0.000 1.092 52 S CA 0.783 59.025 58.200 0.070 0.000 1.048 52 S CB 1.546 64.795 63.200 0.080 0.000 1.053 52 S HN 1.013 nan 8.310 nan 0.000 0.501 53 T N 0.995 115.581 114.554 0.054 0.000 3.105 53 T HA 0.270 4.621 4.350 0.002 0.000 0.253 53 T C 0.425 175.147 174.700 0.036 0.000 1.047 53 T CA -0.344 61.786 62.100 0.049 0.000 0.944 53 T CB -0.569 68.318 68.868 0.033 0.000 1.016 53 T HN 0.468 nan 8.240 nan 0.000 0.544 54 N N 3.569 122.289 118.700 0.033 0.000 2.307 54 N HA 0.212 4.953 4.740 0.002 0.000 0.230 54 N C -2.624 172.885 175.510 -0.001 0.000 1.297 54 N CA -1.416 51.641 53.050 0.011 0.000 0.884 54 N CB 0.104 38.596 38.487 0.008 0.000 1.115 54 N HN 0.195 nan 8.380 nan 0.000 0.436 55 P HA 0.045 nan 4.420 nan 0.000 0.259 55 P C -1.175 176.077 177.300 -0.080 0.000 1.163 55 P CA 0.434 63.505 63.100 -0.048 0.000 0.760 55 P CB 0.224 31.889 31.700 -0.058 0.000 0.762 56 A N 2.160 124.937 122.820 -0.072 0.000 2.581 56 A HA 0.891 5.212 4.320 0.002 0.000 0.290 56 A C -1.533 176.021 177.584 -0.051 0.000 1.119 56 A CA -0.034 51.926 52.037 -0.129 0.000 0.670 56 A CB 1.558 20.520 19.000 -0.064 0.000 1.280 56 A HN 0.649 nan 8.150 nan 0.000 0.425 57 A N -0.800 122.003 122.820 -0.027 0.000 2.566 57 A HA 0.901 5.222 4.320 0.002 0.000 0.290 57 A C -1.503 176.216 177.584 0.225 0.000 1.071 57 A CA 0.084 52.146 52.037 0.042 0.000 0.658 57 A CB 0.711 19.651 19.000 -0.100 0.000 1.285 57 A HN 2.371 nan 8.150 nan 0.000 0.427 58 F N -1.452 118.518 119.950 0.035 0.000 2.654 58 F HA 0.812 5.340 4.527 0.001 0.000 0.314 58 F C -0.163 175.645 175.800 0.012 0.000 1.116 58 F CA 0.020 58.086 58.000 0.111 0.000 1.017 58 F CB 0.982 40.118 39.000 0.227 0.000 1.285 58 F HN 1.384 nan 8.300 nan 0.000 0.448 59 G N 0.817 109.605 108.800 -0.021 0.000 2.827 59 G HA2 0.693 4.654 3.960 0.002 0.000 0.296 59 G HA3 0.693 4.654 3.960 0.002 0.000 0.296 59 G C -1.910 172.963 174.900 -0.044 0.000 1.362 59 G CA -1.068 43.895 45.100 -0.228 0.000 0.809 59 G HN 0.762 nan 8.290 nan 0.000 0.522 60 T N 0.035 114.501 114.554 -0.147 0.000 2.912 60 T HA 0.527 4.878 4.350 0.002 0.000 0.299 60 T C -1.479 173.206 174.700 -0.026 0.000 1.052 60 T CA -0.327 61.740 62.100 -0.055 0.000 0.996 60 T CB 1.866 70.728 68.868 -0.010 0.000 1.070 60 T HN 0.548 nan 8.240 nan 0.000 0.465 61 L N 5.036 126.260 121.223 0.001 0.000 2.319 61 L HA 0.748 5.088 4.340 0.002 0.000 0.281 61 L C -0.592 176.311 176.870 0.055 0.000 1.005 61 L CA -0.578 54.346 54.840 0.140 0.000 0.828 61 L CB 0.818 42.967 42.059 0.150 0.000 1.227 61 L HN 0.771 nan 8.230 nan 0.000 0.415 62 M N 2.908 122.537 119.600 0.048 0.000 2.535 62 M HA 0.864 5.344 4.480 0.002 0.000 0.314 62 M C -0.731 175.575 176.300 0.010 0.000 1.153 62 M CA -0.503 54.806 55.300 0.015 0.000 0.924 62 M CB 2.116 34.713 32.600 -0.004 0.000 1.710 62 M HN 0.523 nan 8.290 nan 0.000 0.451 63 S N 1.487 117.181 115.700 -0.010 0.000 2.552 63 S HA 0.553 5.023 4.470 0.002 0.000 0.272 63 S C -1.427 173.133 174.600 -0.068 0.000 1.150 63 S CA -0.810 57.358 58.200 -0.052 0.000 0.849 63 S CB 1.562 64.729 63.200 -0.055 0.000 1.113 63 S HN 0.820 nan 8.310 nan 0.000 0.458 64 I N 3.879 124.369 120.570 -0.133 0.000 2.260 64 I HA 0.511 4.682 4.170 0.002 0.000 0.297 64 I C 0.858 176.902 176.117 -0.122 0.000 1.143 64 I CA 0.522 61.741 61.300 -0.135 0.000 1.271 64 I CB -0.079 37.782 38.000 -0.233 0.000 1.461 64 I HN 0.964 nan 8.210 nan 0.000 0.530 65 G N 3.427 112.187 108.800 -0.066 0.000 2.719 65 G HA2 0.206 4.167 3.960 0.002 0.000 0.686 65 G HA3 0.206 4.167 3.960 0.002 0.000 0.686 65 G C 0.427 175.310 174.900 -0.029 0.000 1.201 65 G CA -0.402 44.669 45.100 -0.049 0.000 0.768 65 G HN 1.169 nan 8.290 nan 0.000 0.629 66 G N -0.811 107.993 108.800 0.006 0.000 2.217 66 G HA2 -0.177 3.784 3.960 0.002 0.000 0.246 66 G HA3 -0.177 3.784 3.960 0.002 0.000 0.246 66 G C 0.730 175.724 174.900 0.157 0.000 0.990 66 G CA 0.657 45.793 45.100 0.060 0.000 0.627 66 G HN 1.700 nan 8.290 nan 0.000 0.522 67 I N 1.774 122.404 120.570 0.099 0.000 3.478 67 I HA 0.324 4.495 4.170 0.002 0.000 0.347 67 I C 0.353 176.518 176.117 0.080 0.000 1.443 67 I CA -0.340 61.043 61.300 0.138 0.000 1.097 67 I CB 0.262 38.344 38.000 0.136 0.000 1.598 67 I HN 0.121 nan 8.210 nan 0.000 0.474 68 E N 1.676 121.897 120.200 0.036 0.000 2.283 68 E HA 0.218 4.569 4.350 0.002 0.000 0.267 68 E C -1.576 174.998 176.600 -0.043 0.000 1.045 68 E CA -1.544 54.856 56.400 -0.000 0.000 0.884 68 E CB 0.701 30.394 29.700 -0.012 0.000 1.106 68 E HN -0.040 nan 8.360 nan 0.000 0.408 69 P HA -0.257 nan 4.420 nan 0.000 0.216 69 P C 1.075 178.321 177.300 -0.091 0.000 1.154 69 P CA 1.689 64.761 63.100 -0.048 0.000 0.865 69 P CB 0.073 31.762 31.700 -0.019 0.000 0.789 70 S N -1.563 114.086 115.700 -0.085 0.000 2.469 70 S HA -0.068 4.403 4.470 0.002 0.000 0.238 70 S C 1.776 176.278 174.600 -0.164 0.000 0.998 70 S CA 0.744 58.883 58.200 -0.102 0.000 0.957 70 S CB -0.606 62.549 63.200 -0.076 0.000 0.764 70 S HN 0.114 nan 8.310 nan 0.000 0.514 71 R N 0.388 120.750 120.500 -0.229 0.000 2.316 71 R HA 0.279 4.620 4.340 0.002 0.000 0.201 71 R C 1.084 176.992 176.300 -0.654 0.000 0.888 71 R CA 0.227 56.072 56.100 -0.426 0.000 1.041 71 R CB -0.336 29.709 30.300 -0.425 0.000 1.115 71 R HN 0.375 nan 8.270 nan 0.000 0.559 72 N N 1.524 119.938 118.700 -0.476 0.000 2.205 72 N HA -0.132 4.609 4.740 0.002 0.000 0.186 72 N C 1.628 176.844 175.510 -0.490 0.000 1.015 72 N CA 1.045 53.706 53.050 -0.648 0.000 0.862 72 N CB -0.135 37.966 38.487 -0.643 0.000 0.986 72 N HN 0.209 nan 8.380 nan 0.000 0.429 73 R N 0.558 120.884 120.500 -0.290 0.000 2.092 73 R HA -0.050 4.291 4.340 0.002 0.000 0.231 73 R C 1.037 177.252 176.300 -0.141 0.000 1.119 73 R CA 1.004 57.005 56.100 -0.165 0.000 0.970 73 R CB -0.143 30.088 30.300 -0.116 0.000 0.864 73 R HN 0.250 nan 8.270 nan 0.000 0.440 74 D N -0.214 120.060 120.400 -0.210 0.000 2.117 74 D HA -0.128 4.513 4.640 0.002 0.000 0.198 74 D C 1.888 178.159 176.300 -0.048 0.000 0.982 74 D CA 1.188 55.100 54.000 -0.147 0.000 0.828 74 D CB -0.288 40.389 40.800 -0.205 0.000 0.967 74 D HN 0.297 nan 8.370 nan 0.000 0.464 75 H N 0.136 119.143 119.070 -0.105 0.000 2.353 75 H HA -0.036 4.521 4.556 0.001 0.000 0.300 75 H C 2.267 177.698 175.328 0.171 0.000 1.090 75 H CA 1.193 57.227 56.048 -0.023 0.000 1.327 75 H CB -0.666 29.018 29.762 -0.130 0.000 1.383 75 H HN 0.053 nan 8.280 nan 0.000 0.508 76 S N 0.253 116.134 115.700 0.300 0.000 2.382 76 S HA -0.111 4.360 4.470 0.002 0.000 0.228 76 S C 2.391 177.191 174.600 0.334 0.000 1.027 76 S CA 1.044 59.545 58.200 0.502 0.000 0.991 76 S CB -0.285 63.097 63.200 0.304 0.000 0.823 76 S HN 0.489 nan 8.310 nan 0.000 0.469 77 A N 1.548 124.455 122.820 0.146 0.000 1.865 77 A HA -0.122 4.199 4.320 0.002 0.000 0.217 77 A C 2.163 179.848 177.584 0.168 0.000 1.191 77 A CA 1.748 53.848 52.037 0.105 0.000 0.623 77 A CB -0.638 18.385 19.000 0.039 0.000 0.826 77 A HN 0.626 nan 8.150 nan 0.000 0.444 78 K N -0.451 120.039 120.400 0.150 0.000 2.025 78 K HA -0.012 4.309 4.320 0.002 0.000 0.207 78 K C 1.958 178.646 176.600 0.147 0.000 1.049 78 K CA 1.379 57.738 56.287 0.121 0.000 0.933 78 K CB -0.433 32.111 32.500 0.074 0.000 0.714 78 K HN 0.439 nan 8.250 nan 0.000 0.438 79 L N -0.084 121.248 121.223 0.181 0.000 2.042 79 L HA -0.185 4.156 4.340 0.002 0.000 0.210 79 L C 2.337 179.323 176.870 0.193 0.000 1.076 79 L CA 1.241 56.148 54.840 0.112 0.000 0.749 79 L CB -0.398 41.715 42.059 0.090 0.000 0.893 79 L HN 0.082 nan 8.230 nan 0.000 0.432 80 F N 0.200 120.228 119.950 0.130 0.000 2.186 80 F HA -0.200 4.328 4.527 0.001 0.000 0.299 80 F C 2.378 178.236 175.800 0.095 0.000 1.090 80 F CA 1.190 59.261 58.000 0.120 0.000 1.307 80 F CB -0.436 38.630 39.000 0.111 0.000 1.019 80 F HN 0.124 nan 8.300 nan 0.000 0.489 81 D N -1.232 119.326 120.400 0.264 0.000 2.117 81 D HA -0.216 4.425 4.640 0.002 0.000 0.197 81 D C 2.025 178.405 176.300 0.132 0.000 0.987 81 D CA 1.600 55.699 54.000 0.164 0.000 0.829 81 D CB -0.529 40.348 40.800 0.128 0.000 0.961 81 D HN 0.367 nan 8.370 nan 0.000 0.460 82 H N 0.886 119.981 119.070 0.041 0.000 2.270 82 H HA -0.024 4.533 4.556 0.002 0.000 0.299 82 H C 2.302 177.650 175.328 0.033 0.000 1.077 82 H CA 1.444 57.495 56.048 0.003 0.000 1.294 82 H CB -0.473 29.252 29.762 -0.061 0.000 1.371 82 H HN -0.001 nan 8.280 nan 0.000 0.491 83 L N 0.569 121.823 121.223 0.052 0.000 2.079 83 L HA -0.231 4.110 4.340 0.002 0.000 0.210 83 L C 2.649 179.503 176.870 -0.028 0.000 1.081 83 L CA 1.594 56.449 54.840 0.025 0.000 0.752 83 L CB -0.690 41.371 42.059 0.004 0.000 0.896 83 L HN 0.568 nan 8.230 nan 0.000 0.433 84 N N -0.316 118.382 118.700 -0.004 0.000 2.120 84 N HA -0.170 4.571 4.740 0.002 0.000 0.188 84 N C 1.637 177.135 175.510 -0.020 0.000 1.024 84 N CA 2.066 55.117 53.050 0.000 0.000 0.852 84 N CB 0.057 38.574 38.487 0.049 0.000 1.003 84 N HN 0.249 nan 8.380 nan 0.000 0.424 85 T N 1.773 116.308 114.554 -0.032 0.000 2.701 85 T HA -0.034 4.317 4.350 0.002 0.000 0.263 85 T C 1.853 176.516 174.700 -0.061 0.000 1.040 85 T CA 0.874 62.948 62.100 -0.042 0.000 1.147 85 T CB -0.005 68.837 68.868 -0.043 0.000 0.865 85 T HN 0.219 nan 8.240 nan 0.000 0.426 86 K N 1.404 121.737 120.400 -0.111 0.000 1.973 86 K HA 0.077 4.398 4.320 0.002 0.000 0.212 86 K C 2.247 178.831 176.600 -0.027 0.000 1.047 86 K CA 1.186 57.443 56.287 -0.049 0.000 0.937 86 K CB -0.898 31.603 32.500 0.002 0.000 0.721 86 K HN 0.350 nan 8.250 nan 0.000 0.440 87 L N -0.340 120.856 121.223 -0.044 0.000 2.446 87 L HA 0.112 4.453 4.340 0.002 0.000 0.219 87 L C 1.284 178.110 176.870 -0.073 0.000 1.116 87 L CA 0.553 55.338 54.840 -0.091 0.000 0.844 87 L CB -0.484 41.494 42.059 -0.136 0.000 0.970 87 L HN 0.458 nan 8.230 nan 0.000 0.457 88 G N 1.230 109.998 108.800 -0.053 0.000 2.155 88 G HA2 -0.300 3.661 3.960 0.002 0.000 0.257 88 G HA3 -0.300 3.661 3.960 0.002 0.000 0.257 88 G C 0.301 175.171 174.900 -0.049 0.000 0.983 88 G CA 0.062 45.136 45.100 -0.043 0.000 0.676 88 G HN 0.323 nan 8.290 nan 0.000 0.528 89 I N 2.667 123.198 120.570 -0.065 0.000 2.529 89 I HA 0.255 4.426 4.170 0.002 0.000 0.284 89 I C -1.319 174.758 176.117 -0.065 0.000 1.082 89 I CA -2.141 59.110 61.300 -0.082 0.000 1.406 89 I CB 0.976 38.908 38.000 -0.113 0.000 1.405 89 I HN -0.059 nan 8.210 nan 0.000 0.548 90 P HA 0.099 nan 4.420 nan 0.000 0.275 90 P C -0.283 176.996 177.300 -0.036 0.000 1.227 90 P CA -0.350 62.723 63.100 -0.045 0.000 0.781 90 P CB 0.792 32.460 31.700 -0.055 0.000 0.906 91 K N 2.015 122.448 120.400 0.055 0.000 2.281 91 K HA -0.149 4.172 4.320 0.002 0.000 0.203 91 K C 1.537 178.206 176.600 0.114 0.000 1.046 91 K CA 1.404 57.809 56.287 0.197 0.000 0.938 91 K CB -0.302 32.340 32.500 0.236 0.000 0.737 91 K HN 0.561 nan 8.250 nan 0.000 0.458 92 N N 0.739 119.430 118.700 -0.015 0.000 2.461 92 N HA -0.101 4.640 4.740 0.002 0.000 0.188 92 N C 0.609 175.939 175.510 -0.299 0.000 1.134 92 N CA 0.422 53.436 53.050 -0.060 0.000 0.878 92 N CB 0.244 38.724 38.487 -0.012 0.000 0.972 92 N HN 0.135 nan 8.380 nan 0.000 0.456 93 R N -0.304 119.894 120.500 -0.503 0.000 2.613 93 R HA 0.409 4.750 4.340 0.002 0.000 0.361 93 R C -0.204 175.376 176.300 -1.200 0.000 1.072 93 R CA -0.068 55.299 56.100 -1.222 0.000 1.089 93 R CB 0.517 30.412 30.300 -0.676 0.000 1.343 93 R HN 0.180 nan 8.270 nan 0.000 0.571 94 M N 0.134 119.365 119.600 -0.614 0.000 2.518 94 M HA 0.394 4.875 4.480 0.002 0.000 0.300 94 M C -1.581 174.775 176.300 0.093 0.000 1.175 94 M CA -0.847 54.315 55.300 -0.229 0.000 0.890 94 M CB 2.531 35.012 32.600 -0.199 0.000 1.710 94 M HN -0.168 nan 8.290 nan 0.000 0.453 95 Y N 2.174 122.683 120.300 0.348 0.000 2.425 95 Y HA 0.659 5.210 4.550 0.002 0.000 0.344 95 Y C -0.641 175.444 175.900 0.308 0.000 0.969 95 Y CA -1.016 57.336 58.100 0.420 0.000 1.052 95 Y CB 1.728 40.420 38.460 0.388 0.000 1.215 95 Y HN 0.489 nan 8.280 nan 0.000 0.451 96 I N 3.224 124.090 120.570 0.493 0.000 2.447 96 I HA 0.234 4.404 4.170 0.002 0.000 0.287 96 I C -0.610 175.531 176.117 0.039 0.000 1.023 96 I CA -0.657 60.745 61.300 0.170 0.000 1.083 96 I CB 1.809 39.824 38.000 0.025 0.000 1.245 96 I HN 0.639 nan 8.210 nan 0.000 0.434 97 H N 6.644 125.662 119.070 -0.087 0.000 2.562 97 H HA 0.392 4.949 4.556 0.002 0.000 0.314 97 H C -1.418 173.806 175.328 -0.173 0.000 1.079 97 H CA -0.607 55.412 56.048 -0.049 0.000 1.349 97 H CB 0.891 30.678 29.762 0.041 0.000 1.432 97 H HN 0.346 nan 8.280 nan 0.000 0.479 98 F N 4.675 124.726 119.950 0.167 0.000 2.410 98 F HA 0.270 4.798 4.527 0.001 0.000 0.349 98 F C -0.301 175.418 175.800 -0.135 0.000 1.117 98 F CA -0.585 57.441 58.000 0.043 0.000 1.104 98 F CB 1.462 40.548 39.000 0.143 0.000 1.122 98 F HN 0.221 nan 8.300 nan 0.000 0.483 99 V N 3.675 123.575 119.914 -0.023 0.000 2.483 99 V HA 0.302 4.423 4.120 0.002 0.000 0.297 99 V C -0.516 175.587 176.094 0.014 0.000 1.027 99 V CA -0.996 61.252 62.300 -0.086 0.000 0.855 99 V CB 1.686 33.386 31.823 -0.205 0.000 0.995 99 V HN 0.640 nan 8.190 nan 0.000 0.424 100 N N 5.091 123.812 118.700 0.034 0.000 2.419 100 N HA 0.484 5.225 4.740 0.002 0.000 0.264 100 N C -0.883 174.636 175.510 0.014 0.000 1.031 100 N CA -0.167 52.900 53.050 0.029 0.000 0.951 100 N CB 0.997 39.506 38.487 0.036 0.000 1.101 100 N HN 0.606 nan 8.380 nan 0.000 0.488 101 L N 2.416 123.639 121.223 0.001 0.000 2.344 101 L HA 0.457 4.798 4.340 0.002 0.000 0.272 101 L C 0.366 177.237 176.870 0.001 0.000 1.035 101 L CA -1.054 53.789 54.840 0.005 0.000 0.807 101 L CB 0.936 42.998 42.059 0.005 0.000 1.237 101 L HN 0.384 nan 8.230 nan 0.000 0.442 102 N N 0.932 119.642 118.700 0.018 0.000 2.438 102 N HA 0.176 4.917 4.740 0.002 0.000 0.282 102 N C 0.879 176.412 175.510 0.039 0.000 1.037 102 N CA -0.039 53.023 53.050 0.020 0.000 0.942 102 N CB 1.936 40.439 38.487 0.027 0.000 1.136 102 N HN 0.824 nan 8.380 nan 0.000 0.481 103 G N 1.352 110.174 108.800 0.036 0.000 2.469 103 G HA2 -0.287 3.674 3.960 0.002 0.000 0.220 103 G HA3 -0.287 3.674 3.960 0.002 0.000 0.220 103 G C 0.650 175.630 174.900 0.133 0.000 1.136 103 G CA 0.880 46.037 45.100 0.096 0.000 0.759 103 G HN 0.650 nan 8.290 nan 0.000 0.562 104 D N 0.469 120.919 120.400 0.084 0.000 2.378 104 D HA 0.027 4.668 4.640 0.002 0.000 0.227 104 D C 0.703 177.042 176.300 0.066 0.000 1.012 104 D CA 0.478 54.521 54.000 0.072 0.000 0.905 104 D CB 0.004 40.833 40.800 0.050 0.000 0.895 104 D HN 0.193 nan 8.370 nan 0.000 0.532 105 D N -0.165 120.279 120.400 0.073 0.000 2.398 105 D HA 0.098 4.738 4.640 0.002 0.000 0.210 105 D C -0.280 176.072 176.300 0.085 0.000 1.094 105 D CA -0.044 53.995 54.000 0.065 0.000 0.839 105 D CB 1.117 41.949 40.800 0.053 0.000 0.963 105 D HN 0.066 nan 8.370 nan 0.000 0.506 106 V N 0.990 120.980 119.914 0.127 0.000 2.378 106 V HA 0.596 4.717 4.120 0.002 0.000 0.288 106 V C 0.726 176.906 176.094 0.143 0.000 1.016 106 V CA -1.022 61.383 62.300 0.175 0.000 0.840 106 V CB 1.618 33.621 31.823 0.300 0.000 0.994 106 V HN 0.048 nan 8.190 nan 0.000 0.431 107 G N 3.428 112.287 108.800 0.099 0.000 2.395 107 G HA2 0.511 4.472 3.960 0.002 0.000 0.283 107 G HA3 0.511 4.472 3.960 0.002 0.000 0.283 107 G C -1.440 173.516 174.900 0.093 0.000 1.178 107 G CA -0.284 44.843 45.100 0.044 0.000 0.837 107 G HN 0.824 nan 8.290 nan 0.000 0.518 108 W N 2.182 123.328 121.300 -0.256 0.000 3.707 108 W HA 0.386 5.046 4.660 0.001 0.000 0.294 108 W C 0.095 176.468 176.519 -0.244 0.000 1.248 108 W CA -0.839 56.343 57.345 -0.271 0.000 1.217 108 W CB 0.520 29.643 29.460 -0.563 0.000 1.306 108 W HN 0.777 nan 8.180 nan 0.000 0.532 109 N N 3.447 121.537 118.700 -1.016 0.000 2.708 109 N HA -0.243 4.498 4.740 0.002 0.000 0.249 109 N C 1.032 176.258 175.510 -0.472 0.000 1.097 109 N CA 1.830 54.301 53.050 -0.965 0.000 0.710 109 N CB -0.957 36.550 38.487 -1.634 0.000 1.032 109 N HN 1.713 nan 8.380 nan 0.000 0.551 110 G N -2.008 106.612 108.800 -0.299 0.000 2.179 110 G HA2 -0.320 3.641 3.960 0.002 0.000 0.260 110 G HA3 -0.320 3.641 3.960 0.002 0.000 0.260 110 G C 0.148 174.966 174.900 -0.135 0.000 0.977 110 G CA 1.388 46.380 45.100 -0.180 0.000 0.641 110 G HN 0.685 nan 8.290 nan 0.000 0.533 111 T N -1.374 113.091 114.554 -0.149 0.000 2.565 111 T HA 0.801 5.152 4.350 0.002 0.000 0.266 111 T C 0.316 174.967 174.700 -0.082 0.000 0.905 111 T CA 1.414 63.460 62.100 -0.090 0.000 1.122 111 T CB 1.365 70.189 68.868 -0.073 0.000 1.437 111 T HN 1.168 nan 8.240 nan 0.000 0.506 112 T N -0.817 113.704 114.554 -0.054 0.000 2.887 112 T HA 0.768 5.119 4.350 0.002 0.000 0.292 112 T C -0.860 173.817 174.700 -0.038 0.000 1.087 112 T CA -0.644 61.429 62.100 -0.044 0.000 1.009 112 T CB 0.923 69.808 68.868 0.029 0.000 1.203 112 T HN 0.316 nan 8.240 nan 0.000 0.518 113 F N 0.000 120.002 119.950 0.087 0.000 2.286 113 F HA 0.000 4.528 4.527 0.001 0.000 0.279 113 F CA 0.000 58.017 58.000 0.028 0.000 1.383 113 F CB 0.000 38.959 39.000 -0.069 0.000 1.145 113 F HN 0.000 nan 8.300 nan 0.000 0.574