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 1kjn_1_A DATA FIRST_RESID 6 DATA SEQUENCE TGKALXVLGC PESPVQIPLA IYTSHKLKKK GFRVTVTANP AALRLVQVAD DATA SEQUENCE PEGIYTDEXV DLESCINELA EGDYEFLAGF VPNDAAAAYL VTFAGILNTE DATA SEQUENCE TLAIIFDRDA DVLEELVNEI XETLDAEIIA ARAHHNPAPL RVRIDRFXEE DATA SEQUENCE KP 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 0.000 174.615 174.700 -0.141 0.000 1.109 6 T CA 0.000 62.001 62.100 -0.165 0.000 1.349 6 T CB 0.000 68.798 68.868 -0.117 0.000 0.612 7 G N 0.831 109.494 108.800 -0.229 0.000 2.525 7 G HA2 0.620 4.580 3.960 -0.000 0.000 0.287 7 G HA3 0.620 4.580 3.960 -0.000 0.000 0.287 7 G C -0.629 174.362 174.900 0.151 0.000 1.350 7 G CA -0.402 44.670 45.100 -0.048 0.000 1.039 7 G HN 0.407 nan 8.290 nan 0.000 0.513 8 K N -0.873 119.721 120.400 0.323 0.000 2.318 8 K HA 0.657 4.977 4.320 -0.000 0.000 0.249 8 K C -0.714 176.266 176.600 0.633 0.000 0.942 8 K CA -0.555 55.980 56.287 0.413 0.000 0.808 8 K CB 2.476 35.038 32.500 0.103 0.000 1.189 8 K HN 0.599 nan 8.250 nan 0.000 0.428 9 A N 2.218 125.365 122.820 0.546 0.000 2.386 9 A HA 0.695 5.014 4.320 -0.000 0.000 0.311 9 A C -1.548 176.077 177.584 0.068 0.000 1.068 9 A CA -0.625 51.581 52.037 0.282 0.000 0.743 9 A CB 1.070 20.056 19.000 -0.022 0.000 1.258 9 A HN 0.586 nan 8.150 nan 0.000 0.429 13 L N 3.059 124.265 121.223 -0.028 0.000 2.330 13 L HA 0.944 5.284 4.340 -0.000 0.000 0.271 13 L C 0.894 177.774 176.870 0.018 0.000 1.013 13 L CA -0.459 54.393 54.840 0.019 0.000 0.816 13 L CB 2.014 44.024 42.059 -0.082 0.000 1.287 13 L HN 0.789 nan 8.230 nan 0.000 0.435 14 G N -0.454 108.393 108.800 0.078 0.000 2.557 14 G HA2 0.384 4.344 3.960 -0.000 0.000 0.302 14 G HA3 0.384 4.344 3.960 -0.000 0.000 0.302 14 G C -0.222 174.700 174.900 0.036 0.000 1.311 14 G CA -0.553 44.587 45.100 0.067 0.000 1.030 14 G HN 0.893 nan 8.290 nan 0.000 0.509 15 C N 0.795 120.117 119.300 0.037 0.000 2.596 15 C HA 0.390 4.850 4.460 -0.000 0.000 0.414 15 C C -1.752 173.257 174.990 0.031 0.000 1.396 15 C CA -1.818 57.216 59.018 0.026 0.000 1.698 15 C CB 0.199 27.957 27.740 0.031 0.000 2.572 15 C HN 0.470 nan 8.230 nan 0.000 0.604 16 P HA 0.304 nan 4.420 nan 0.000 0.286 16 P C -0.143 177.174 177.300 0.028 0.000 1.321 16 P CA 0.429 63.539 63.100 0.017 0.000 0.790 16 P CB 0.972 32.665 31.700 -0.011 0.000 0.897 17 E N 0.948 121.178 120.200 0.051 0.000 3.203 17 E HA 0.074 4.424 4.350 -0.000 0.000 0.200 17 E C 0.007 176.639 176.600 0.053 0.000 1.089 17 E CA -0.052 56.386 56.400 0.064 0.000 1.430 17 E CB 0.026 29.777 29.700 0.084 0.000 1.328 17 E HN 0.337 nan 8.360 nan 0.000 0.580 18 S N 4.228 119.966 115.700 0.064 0.000 2.510 18 S HA 0.053 4.523 4.470 -0.000 0.000 0.279 18 S C -1.819 172.700 174.600 -0.134 0.000 1.284 18 S CA -0.831 57.309 58.200 -0.101 0.000 1.059 18 S CB 0.813 64.105 63.200 0.154 0.000 0.901 18 S HN 0.164 nan 8.310 nan 0.000 0.491 19 P HA -0.081 nan 4.420 nan 0.000 0.228 19 P C 1.333 178.543 177.300 -0.151 0.000 1.151 19 P CA 0.699 63.712 63.100 -0.145 0.000 0.770 19 P CB -0.272 31.361 31.700 -0.111 0.000 0.786 20 V N -3.084 116.714 119.914 -0.193 0.000 3.129 20 V HA -0.109 4.011 4.120 -0.000 0.000 0.259 20 V C 2.553 178.461 176.094 -0.310 0.000 1.116 20 V CA 0.917 63.075 62.300 -0.237 0.000 1.127 20 V CB -1.381 30.271 31.823 -0.285 0.000 0.742 20 V HN 0.003 nan 8.190 nan 0.000 0.474 21 Q N 0.097 119.722 119.800 -0.292 0.000 1.967 21 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 21 Q C 2.326 178.067 176.000 -0.432 0.000 0.985 21 Q CA 2.703 58.276 55.803 -0.383 0.000 0.839 21 Q CB -0.117 28.542 28.738 -0.131 0.000 0.906 21 Q HN 0.585 nan 8.270 nan 0.000 0.423 22 I N 0.904 121.312 120.570 -0.270 0.000 2.118 22 I HA -0.219 3.951 4.170 -0.000 0.000 0.241 22 I C -0.568 175.425 176.117 -0.207 0.000 1.070 22 I CA 1.439 62.601 61.300 -0.229 0.000 1.327 22 I CB -2.501 35.418 38.000 -0.135 0.000 1.034 22 I HN 0.215 nan 8.210 nan 0.000 0.405 23 P HA -0.141 nan 4.420 nan 0.000 0.215 23 P C 2.334 179.569 177.300 -0.110 0.000 1.157 23 P CA 1.367 64.390 63.100 -0.129 0.000 0.874 23 P CB -0.005 31.620 31.700 -0.126 0.000 0.790 24 L N -1.525 119.603 121.223 -0.158 0.000 2.141 24 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 24 L C 2.400 179.293 176.870 0.038 0.000 1.094 24 L CA 1.228 56.046 54.840 -0.037 0.000 0.763 24 L CB -0.973 41.062 42.059 -0.040 0.000 0.908 24 L HN -0.040 nan 8.230 nan 0.000 0.437 25 A N 0.440 123.076 122.820 -0.307 0.000 1.902 25 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 25 A C 2.182 179.758 177.584 -0.014 0.000 1.181 25 A CA 1.447 53.316 52.037 -0.279 0.000 0.623 25 A CB -0.558 18.133 19.000 -0.516 0.000 0.818 25 A HN 0.346 nan 8.150 nan 0.000 0.443 26 I N -2.193 118.350 120.570 -0.046 0.000 2.315 26 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 26 I C 2.456 178.562 176.117 -0.017 0.000 1.117 26 I CA 1.564 62.854 61.300 -0.017 0.000 1.404 26 I CB -0.397 37.569 38.000 -0.057 0.000 1.071 26 I HN 0.535 nan 8.210 nan 0.000 0.419 27 Y N 1.849 122.087 120.300 -0.103 0.000 2.145 27 Y HA -0.290 4.260 4.550 -0.000 0.000 0.286 27 Y C 2.714 178.644 175.900 0.051 0.000 1.145 27 Y CA 2.270 60.328 58.100 -0.070 0.000 1.148 27 Y CB -0.341 38.082 38.460 -0.061 0.000 0.981 27 Y HN 0.057 nan 8.280 nan 0.000 0.507 28 T N -1.185 113.477 114.554 0.180 0.000 2.777 28 T HA -0.213 4.137 4.350 -0.000 0.000 0.266 28 T C 2.111 176.847 174.700 0.060 0.000 1.040 28 T CA 1.478 63.659 62.100 0.135 0.000 1.141 28 T CB -0.597 68.423 68.868 0.254 0.000 0.868 28 T HN 0.382 nan 8.240 nan 0.000 0.444 29 S N 0.471 116.224 115.700 0.088 0.000 2.382 29 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 29 S C 2.032 176.689 174.600 0.095 0.000 1.027 29 S CA 1.215 59.469 58.200 0.091 0.000 0.991 29 S CB -0.534 62.731 63.200 0.108 0.000 0.823 29 S HN 0.694 nan 8.310 nan 0.000 0.469 30 H N 0.632 119.680 119.070 -0.036 0.000 2.389 30 H HA 0.001 4.557 4.556 -0.000 0.000 0.299 30 H C 1.809 177.089 175.328 -0.080 0.000 1.081 30 H CA 1.387 57.420 56.048 -0.025 0.000 1.345 30 H CB -0.054 29.605 29.762 -0.172 0.000 1.393 30 H HN 0.261 nan 8.280 nan 0.000 0.520 31 K N 0.848 121.109 120.400 -0.232 0.000 2.057 31 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 31 K C 2.578 179.100 176.600 -0.129 0.000 1.049 31 K CA 0.649 56.786 56.287 -0.249 0.000 0.931 31 K CB -0.444 31.950 32.500 -0.178 0.000 0.714 31 K HN 0.373 nan 8.250 nan 0.000 0.440 32 L N 0.819 122.013 121.223 -0.049 0.000 2.093 32 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 32 L C 2.341 179.308 176.870 0.161 0.000 1.085 32 L CA 1.264 56.126 54.840 0.036 0.000 0.755 32 L CB -0.298 41.727 42.059 -0.056 0.000 0.904 32 L HN 0.143 nan 8.230 nan 0.000 0.435 33 K N -0.137 120.305 120.400 0.069 0.000 2.211 33 K HA -0.187 4.133 4.320 -0.000 0.000 0.203 33 K C 2.076 178.667 176.600 -0.015 0.000 1.050 33 K CA 0.846 57.175 56.287 0.069 0.000 0.945 33 K CB 0.020 32.562 32.500 0.070 0.000 0.732 33 K HN -0.040 nan 8.250 nan 0.000 0.451 34 K N 1.508 121.832 120.400 -0.126 0.000 2.211 34 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 34 K C 1.149 177.711 176.600 -0.063 0.000 1.050 34 K CA 1.345 57.540 56.287 -0.154 0.000 0.945 34 K CB 0.212 32.550 32.500 -0.270 0.000 0.732 34 K HN -0.037 nan 8.250 nan 0.000 0.451 35 K N -1.425 118.977 120.400 0.003 0.000 2.444 35 K HA 0.138 4.458 4.320 -0.000 0.000 0.193 35 K C 0.635 177.199 176.600 -0.060 0.000 1.024 35 K CA 0.537 56.836 56.287 0.020 0.000 1.077 35 K CB 0.532 33.116 32.500 0.141 0.000 0.833 35 K HN 0.357 nan 8.250 nan 0.000 0.517 36 G N 0.879 109.655 108.800 -0.040 0.000 2.213 36 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.226 36 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.226 36 G C 0.096 174.930 174.900 -0.109 0.000 0.992 36 G CA -0.554 44.479 45.100 -0.112 0.000 0.632 36 G HN 0.186 nan 8.290 nan 0.000 0.511 37 F N 1.411 121.358 119.950 -0.004 0.000 2.545 37 F HA 0.482 5.009 4.527 -0.000 0.000 0.348 37 F C 1.352 177.180 175.800 0.046 0.000 1.163 37 F CA 0.164 58.184 58.000 0.033 0.000 1.331 37 F CB 0.553 39.586 39.000 0.055 0.000 1.138 37 F HN 0.023 nan 8.300 nan 0.000 0.602 38 R N 1.918 122.594 120.500 0.293 0.000 2.294 38 R HA 0.559 4.899 4.340 -0.000 0.000 0.319 38 R C -1.677 174.774 176.300 0.251 0.000 0.984 38 R CA -0.515 55.704 56.100 0.199 0.000 0.861 38 R CB 1.013 31.395 30.300 0.138 0.000 1.104 38 R HN 0.487 nan 8.270 nan 0.000 0.451 39 V N 3.661 123.690 119.914 0.191 0.000 2.398 39 V HA 0.311 4.431 4.120 -0.000 0.000 0.286 39 V C -0.004 176.167 176.094 0.129 0.000 1.026 39 V CA -0.616 61.781 62.300 0.163 0.000 0.868 39 V CB 1.814 33.709 31.823 0.119 0.000 0.982 39 V HN 0.768 nan 8.190 nan 0.000 0.443 40 T N 4.464 119.091 114.554 0.120 0.000 2.794 40 T HA 0.561 4.911 4.350 -0.000 0.000 0.280 40 T C -0.266 174.408 174.700 -0.043 0.000 0.987 40 T CA -0.298 61.843 62.100 0.069 0.000 0.993 40 T CB 1.572 70.529 68.868 0.149 0.000 0.939 40 T HN 0.370 nan 8.240 nan 0.000 0.449 41 V N 3.132 123.025 119.914 -0.035 0.000 2.435 41 V HA 0.684 4.804 4.120 -0.000 0.000 0.290 41 V C 0.375 176.409 176.094 -0.099 0.000 1.030 41 V CA -0.572 61.685 62.300 -0.073 0.000 0.881 41 V CB 1.792 33.592 31.823 -0.038 0.000 0.983 41 V HN 0.937 nan 8.190 nan 0.000 0.445 42 T N 3.373 117.831 114.554 -0.160 0.000 2.881 42 T HA 0.849 5.199 4.350 -0.000 0.000 0.290 42 T C -0.576 174.031 174.700 -0.155 0.000 1.000 42 T CA 0.446 62.452 62.100 -0.157 0.000 0.978 42 T CB 1.375 70.105 68.868 -0.230 0.000 0.997 42 T HN 1.288 nan 8.240 nan 0.000 0.443 43 A N 3.885 126.637 122.820 -0.113 0.000 2.438 43 A HA 0.684 5.004 4.320 -0.000 0.000 0.301 43 A C -1.035 176.494 177.584 -0.092 0.000 1.101 43 A CA -0.905 51.061 52.037 -0.119 0.000 0.621 43 A CB 0.502 19.445 19.000 -0.095 0.000 1.350 43 A HN 0.935 nan 8.150 nan 0.000 0.496 44 N N -0.023 118.628 118.700 -0.083 0.000 2.424 44 N HA 0.370 5.109 4.740 -0.000 0.000 0.257 44 N C -2.192 173.300 175.510 -0.030 0.000 1.250 44 N CA -1.123 51.897 53.050 -0.049 0.000 0.946 44 N CB -0.058 38.411 38.487 -0.031 0.000 1.175 44 N HN 0.115 nan 8.380 nan 0.000 0.477 45 P HA -0.203 nan 4.420 nan 0.000 0.215 45 P C 1.124 178.417 177.300 -0.012 0.000 1.163 45 P CA 2.902 65.996 63.100 -0.010 0.000 0.894 45 P CB -0.161 31.538 31.700 -0.002 0.000 0.791 46 A N -0.227 122.587 122.820 -0.010 0.000 1.865 46 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 46 A C 2.362 179.934 177.584 -0.020 0.000 1.191 46 A CA 2.581 54.611 52.037 -0.011 0.000 0.623 46 A CB -1.727 17.269 19.000 -0.006 0.000 0.826 46 A HN 0.206 nan 8.150 nan 0.000 0.444 47 A N -0.815 121.988 122.820 -0.028 0.000 1.883 47 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 47 A C 2.047 179.604 177.584 -0.045 0.000 1.186 47 A CA 1.900 53.911 52.037 -0.043 0.000 0.624 47 A CB -0.658 18.310 19.000 -0.053 0.000 0.822 47 A HN 0.423 nan 8.150 nan 0.000 0.444 48 L N -0.234 120.966 121.223 -0.038 0.000 2.083 48 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 48 L C 2.641 179.498 176.870 -0.022 0.000 1.083 48 L CA 1.751 56.572 54.840 -0.031 0.000 0.752 48 L CB -0.739 41.305 42.059 -0.024 0.000 0.899 48 L HN 0.361 nan 8.230 nan 0.000 0.433 49 R N -1.083 119.406 120.500 -0.018 0.000 2.115 49 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 49 R C 2.219 178.510 176.300 -0.015 0.000 1.111 49 R CA 0.927 57.020 56.100 -0.012 0.000 0.976 49 R CB -0.392 29.902 30.300 -0.009 0.000 0.870 49 R HN 0.336 nan 8.270 nan 0.000 0.445 50 L N 0.172 121.381 121.223 -0.023 0.000 2.056 50 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 50 L C 2.371 179.225 176.870 -0.026 0.000 1.078 50 L CA 0.885 55.709 54.840 -0.027 0.000 0.749 50 L CB -0.351 41.685 42.059 -0.039 0.000 0.901 50 L HN -0.001 nan 8.230 nan 0.000 0.433 51 V N -0.424 119.471 119.914 -0.030 0.000 2.295 51 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 51 V C 2.415 178.510 176.094 0.002 0.000 1.049 51 V CA 1.745 64.033 62.300 -0.021 0.000 1.024 51 V CB -0.540 31.267 31.823 -0.027 0.000 0.648 51 V HN 0.486 nan 8.190 nan 0.000 0.447 52 Q N -0.168 119.632 119.800 -0.001 0.000 2.124 52 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 52 Q C 2.302 178.306 176.000 0.007 0.000 0.977 52 Q CA 2.105 57.912 55.803 0.006 0.000 0.850 52 Q CB -0.333 28.407 28.738 0.002 0.000 0.901 52 Q HN 0.755 nan 8.270 nan 0.000 0.429 53 V N -2.858 117.057 119.914 0.002 0.000 2.719 53 V HA 0.079 4.199 4.120 -0.000 0.000 0.252 53 V C 1.921 178.021 176.094 0.009 0.000 1.065 53 V CA 1.376 63.678 62.300 0.003 0.000 1.086 53 V CB -0.650 31.172 31.823 -0.001 0.000 0.700 53 V HN 0.235 nan 8.190 nan 0.000 0.467 54 A N 0.102 122.928 122.820 0.011 0.000 2.119 54 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 54 A C 1.349 178.968 177.584 0.058 0.000 1.152 54 A CA 1.371 53.420 52.037 0.021 0.000 0.708 54 A CB -0.329 18.673 19.000 0.003 0.000 0.805 54 A HN 0.625 nan 8.150 nan 0.000 0.460 55 D N -1.430 119.007 120.400 0.062 0.000 2.656 55 D HA 0.196 4.836 4.640 -0.000 0.000 0.303 55 D C -1.837 174.482 176.300 0.032 0.000 1.199 55 D CA -1.482 52.571 54.000 0.088 0.000 0.797 55 D CB 0.791 41.682 40.800 0.153 0.000 1.170 55 D HN 0.077 nan 8.370 nan 0.000 0.509 56 P HA -0.131 nan 4.420 nan 0.000 0.221 56 P C 0.707 178.001 177.300 -0.010 0.000 1.145 56 P CA 0.884 63.985 63.100 0.003 0.000 0.795 56 P CB 0.596 32.297 31.700 0.002 0.000 0.775 57 E N -1.021 119.162 120.200 -0.027 0.000 2.479 57 E HA 0.156 4.506 4.350 -0.000 0.000 0.193 57 E C 1.339 177.907 176.600 -0.053 0.000 1.049 57 E CA 0.354 56.727 56.400 -0.045 0.000 0.870 57 E CB -0.574 29.087 29.700 -0.065 0.000 0.944 57 E HN 0.275 nan 8.360 nan 0.000 0.492 58 G N 2.016 110.792 108.800 -0.040 0.000 2.273 58 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.280 58 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.280 58 G C 0.890 175.749 174.900 -0.068 0.000 1.047 58 G CA 0.620 45.703 45.100 -0.027 0.000 0.869 58 G HN 0.370 nan 8.290 nan 0.000 0.502 59 I N -1.611 118.854 120.570 -0.176 0.000 2.584 59 I HA 0.017 4.187 4.170 -0.000 0.000 0.255 59 I C 1.974 177.909 176.117 -0.303 0.000 1.145 59 I CA 0.847 61.947 61.300 -0.332 0.000 1.462 59 I CB -0.094 37.526 38.000 -0.634 0.000 1.102 59 I HN 0.289 nan 8.210 nan 0.000 0.433 60 Y N 0.495 120.821 120.300 0.044 0.000 2.458 60 Y HA 0.160 4.710 4.550 -0.000 0.000 0.256 60 Y C 1.089 177.030 175.900 0.068 0.000 1.159 60 Y CA -0.391 57.753 58.100 0.074 0.000 1.261 60 Y CB -0.172 38.316 38.460 0.047 0.000 1.119 60 Y HN 0.078 nan 8.280 nan 0.000 0.524 61 T N -4.438 110.212 114.554 0.160 0.000 2.864 61 T HA 0.348 4.698 4.350 -0.000 0.000 0.299 61 T C -0.036 174.712 174.700 0.079 0.000 1.166 61 T CA -0.758 61.411 62.100 0.114 0.000 1.007 61 T CB 2.543 71.463 68.868 0.087 0.000 1.219 61 T HN -0.065 nan 8.240 nan 0.000 0.506 62 D N -0.281 120.166 120.400 0.078 0.000 2.431 62 D HA 0.232 4.872 4.640 -0.000 0.000 0.227 62 D C 0.523 176.857 176.300 0.057 0.000 1.030 62 D CA 0.327 54.366 54.000 0.066 0.000 0.897 62 D CB 1.150 41.998 40.800 0.081 0.000 1.058 62 D HN 0.751 nan 8.370 nan 0.000 0.500 66 D N 2.009 122.418 120.400 0.014 0.000 2.423 66 D HA 0.266 4.905 4.640 -0.000 0.000 0.238 66 D C 1.141 177.457 176.300 0.026 0.000 1.142 66 D CA 0.018 54.023 54.000 0.008 0.000 0.884 66 D CB 0.984 41.794 40.800 0.016 0.000 1.199 66 D HN 0.475 nan 8.370 nan 0.000 0.438 67 L N 1.987 123.207 121.223 -0.004 0.000 1.997 67 L HA -0.205 4.135 4.340 -0.000 0.000 0.216 67 L C 2.310 179.253 176.870 0.121 0.000 1.074 67 L CA 1.341 56.197 54.840 0.026 0.000 0.763 67 L CB -0.524 41.406 42.059 -0.215 0.000 0.890 67 L HN 0.600 nan 8.230 nan 0.000 0.434 68 E N -0.337 119.914 120.200 0.085 0.000 2.106 68 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 68 E C 2.378 179.029 176.600 0.085 0.000 0.984 68 E CA 1.324 57.781 56.400 0.095 0.000 0.806 68 E CB -0.220 29.527 29.700 0.078 0.000 0.750 68 E HN 0.404 nan 8.360 nan 0.000 0.458 69 S N 0.653 116.399 115.700 0.077 0.000 2.368 69 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 69 S C 2.173 176.835 174.600 0.104 0.000 1.030 69 S CA 1.068 59.312 58.200 0.074 0.000 0.999 69 S CB -0.509 62.726 63.200 0.059 0.000 0.844 69 S HN 0.421 nan 8.310 nan 0.000 0.459 70 C N 1.706 121.090 119.300 0.141 0.000 2.432 70 C HA 0.031 4.491 4.460 -0.000 0.000 0.277 70 C C 2.411 177.550 174.990 0.249 0.000 1.249 70 C CA 0.388 59.529 59.018 0.205 0.000 1.725 70 C CB -1.426 26.455 27.740 0.235 0.000 2.028 70 C HN 0.584 nan 8.230 nan 0.000 0.477 71 I N 1.011 121.709 120.570 0.214 0.000 2.335 71 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 71 I C 2.403 178.554 176.117 0.057 0.000 1.129 71 I CA 1.533 62.870 61.300 0.063 0.000 1.402 71 I CB -0.637 37.332 38.000 -0.052 0.000 1.069 71 I HN 0.540 nan 8.210 nan 0.000 0.424 72 N N 0.103 118.846 118.700 0.072 0.000 2.463 72 N HA -0.117 4.623 4.740 -0.000 0.000 0.181 72 N C 1.340 176.889 175.510 0.065 0.000 1.078 72 N CA 0.757 53.840 53.050 0.055 0.000 0.902 72 N CB 0.404 38.920 38.487 0.048 0.000 0.970 72 N HN 0.263 nan 8.380 nan 0.000 0.451 73 E N -0.105 120.150 120.200 0.092 0.000 2.490 73 E HA 0.187 4.537 4.350 -0.000 0.000 0.209 73 E C -0.468 176.200 176.600 0.113 0.000 0.971 73 E CA -0.259 56.196 56.400 0.091 0.000 0.988 73 E CB 0.401 30.157 29.700 0.094 0.000 1.029 73 E HN 0.098 nan 8.360 nan 0.000 0.496 74 L N 0.843 122.157 121.223 0.151 0.000 2.426 74 L HA 0.466 4.806 4.340 -0.000 0.000 0.271 74 L C -0.383 176.567 176.870 0.133 0.000 1.169 74 L CA 0.040 54.992 54.840 0.187 0.000 0.836 74 L CB 0.805 43.024 42.059 0.267 0.000 1.112 74 L HN 0.034 nan 8.230 nan 0.000 0.465 75 A N 3.725 126.624 122.820 0.132 0.000 2.556 75 A HA 0.481 4.801 4.320 -0.000 0.000 0.294 75 A C -0.830 176.817 177.584 0.104 0.000 1.091 75 A CA -0.719 51.375 52.037 0.094 0.000 0.704 75 A CB 0.799 19.837 19.000 0.063 0.000 1.300 75 A HN 0.690 nan 8.150 nan 0.000 0.406 76 E N 0.137 120.388 120.200 0.084 0.000 2.452 76 E HA 0.343 4.693 4.350 -0.000 0.000 0.261 76 E C 1.228 177.871 176.600 0.072 0.000 0.987 76 E CA 1.556 58.007 56.400 0.085 0.000 0.926 76 E CB 0.155 29.893 29.700 0.064 0.000 0.934 76 E HN 1.965 nan 8.360 nan 0.000 0.452 77 G N 4.182 113.032 108.800 0.083 0.000 2.195 77 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 77 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 77 G C 0.581 175.494 174.900 0.022 0.000 0.984 77 G CA 0.295 45.429 45.100 0.057 0.000 0.633 77 G HN 0.678 nan 8.290 nan 0.000 0.525 78 D N -0.509 119.903 120.400 0.020 0.000 2.348 78 D HA 0.208 4.847 4.640 -0.000 0.000 0.216 78 D C 0.316 176.336 176.300 -0.468 0.000 0.970 78 D CA 1.028 54.923 54.000 -0.175 0.000 0.889 78 D CB 0.050 40.779 40.800 -0.119 0.000 0.912 78 D HN 0.567 nan 8.370 nan 0.000 0.524 79 Y N -1.038 119.313 120.300 0.086 0.000 2.544 79 Y HA 0.241 4.791 4.550 -0.000 0.000 0.342 79 Y C 0.636 176.620 175.900 0.141 0.000 1.062 79 Y CA -0.849 57.318 58.100 0.111 0.000 1.023 79 Y CB 1.758 40.263 38.460 0.074 0.000 1.308 79 Y HN -0.394 nan 8.280 nan 0.000 0.457 80 E N 1.366 121.789 120.200 0.370 0.000 2.452 80 E HA 0.189 4.539 4.350 -0.000 0.000 0.197 80 E C -1.095 175.767 176.600 0.436 0.000 1.022 80 E CA 0.323 56.937 56.400 0.356 0.000 0.890 80 E CB 0.717 30.640 29.700 0.371 0.000 0.918 80 E HN 0.412 nan 8.360 nan 0.000 0.496 81 F N 0.073 120.131 119.950 0.181 0.000 2.608 81 F HA 0.467 4.994 4.527 0.000 0.000 0.309 81 F C -1.967 173.807 175.800 -0.043 0.000 1.103 81 F CA -1.527 56.485 58.000 0.021 0.000 0.954 81 F CB 1.448 40.330 39.000 -0.197 0.000 1.267 81 F HN -0.197 nan 8.300 nan 0.000 0.444 82 L N 5.336 126.026 121.223 -0.888 0.000 2.409 82 L HA 0.909 5.249 4.340 -0.000 0.000 0.272 82 L C -1.551 174.739 176.870 -0.967 0.000 0.980 82 L CA -0.426 53.986 54.840 -0.714 0.000 0.826 82 L CB 1.529 43.366 42.059 -0.369 0.000 1.268 82 L HN 0.687 nan 8.230 nan 0.000 0.407 83 A N 3.301 125.717 122.820 -0.672 0.000 2.343 83 A HA 0.901 5.221 4.320 -0.000 0.000 0.308 83 A C -0.335 177.068 177.584 -0.301 0.000 1.092 83 A CA 0.023 51.760 52.037 -0.501 0.000 0.751 83 A CB 1.357 20.161 19.000 -0.327 0.000 1.203 83 A HN 0.987 nan 8.150 nan 0.000 0.452 84 G N 1.042 109.679 108.800 -0.272 0.000 2.666 84 G HA2 0.578 4.538 3.960 -0.000 0.000 0.303 84 G HA3 0.578 4.538 3.960 -0.000 0.000 0.303 84 G C -1.070 173.755 174.900 -0.125 0.000 1.412 84 G CA -0.413 44.614 45.100 -0.121 0.000 0.979 84 G HN 0.412 nan 8.290 nan 0.000 0.507 85 F N 1.550 121.506 119.950 0.009 0.000 2.427 85 F HA 0.422 4.949 4.527 -0.000 0.000 0.352 85 F C 0.486 176.360 175.800 0.123 0.000 1.100 85 F CA -0.227 57.854 58.000 0.136 0.000 1.191 85 F CB 2.133 41.246 39.000 0.189 0.000 1.128 85 F HN 0.159 nan 8.300 nan 0.000 0.533 86 V N 5.921 125.975 119.914 0.233 0.000 2.320 86 V HA 0.214 4.334 4.120 -0.000 0.000 0.268 86 V C -2.201 173.747 176.094 -0.242 0.000 1.021 86 V CA -1.073 61.242 62.300 0.024 0.000 0.813 86 V CB 1.207 33.029 31.823 -0.001 0.000 1.054 86 V HN 0.555 nan 8.190 nan 0.000 0.444 87 P HA 0.119 nan 4.420 nan 0.000 0.251 87 P C -0.025 177.095 177.300 -0.300 0.000 1.223 87 P CA 0.670 63.359 63.100 -0.684 0.000 0.796 87 P CB 0.343 31.707 31.700 -0.559 0.000 1.068 88 N N -3.161 115.446 118.700 -0.156 0.000 3.339 88 N HA 0.054 4.794 4.740 -0.000 0.000 0.275 88 N C -0.104 175.384 175.510 -0.037 0.000 1.514 88 N CA -0.543 52.457 53.050 -0.083 0.000 0.879 88 N CB -0.489 37.963 38.487 -0.058 0.000 1.557 88 N HN -0.437 nan 8.380 nan 0.000 0.524 89 D N 0.014 120.399 120.400 -0.026 0.000 2.116 89 D HA -0.105 4.535 4.640 -0.000 0.000 0.193 89 D C 1.766 178.065 176.300 -0.001 0.000 0.998 89 D CA 2.516 56.506 54.000 -0.016 0.000 0.836 89 D CB -0.669 40.118 40.800 -0.021 0.000 0.951 89 D HN 0.669 nan 8.370 nan 0.000 0.449 90 A N 0.992 123.822 122.820 0.018 0.000 1.908 90 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 90 A C 2.327 179.994 177.584 0.137 0.000 1.181 90 A CA 2.491 54.560 52.037 0.052 0.000 0.627 90 A CB -0.792 18.261 19.000 0.088 0.000 0.818 90 A HN 0.252 nan 8.150 nan 0.000 0.445 91 A N -0.296 122.603 122.820 0.131 0.000 1.933 91 A HA 0.188 4.508 4.320 -0.000 0.000 0.218 91 A C 2.483 180.155 177.584 0.146 0.000 1.175 91 A CA 1.998 54.139 52.037 0.173 0.000 0.628 91 A CB -0.938 18.122 19.000 0.100 0.000 0.814 91 A HN 1.053 nan 8.150 nan 0.000 0.444 92 A N -0.125 122.736 122.820 0.067 0.000 1.933 92 A HA 0.185 4.505 4.320 -0.000 0.000 0.218 92 A C 2.483 180.091 177.584 0.040 0.000 1.175 92 A CA 1.956 54.017 52.037 0.041 0.000 0.628 92 A CB -0.942 18.061 19.000 0.004 0.000 0.814 92 A HN 1.015 nan 8.150 nan 0.000 0.444 93 A N -1.507 121.317 122.820 0.007 0.000 1.902 93 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 93 A C 2.098 179.646 177.584 -0.060 0.000 1.181 93 A CA 1.487 53.486 52.037 -0.064 0.000 0.623 93 A CB -0.818 18.095 19.000 -0.145 0.000 0.818 93 A HN 0.609 nan 8.150 nan 0.000 0.443 94 Y N -1.021 119.295 120.300 0.026 0.000 2.181 94 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 94 Y C 2.304 178.309 175.900 0.175 0.000 1.146 94 Y CA 1.369 59.507 58.100 0.064 0.000 1.164 94 Y CB -0.170 38.391 38.460 0.168 0.000 0.982 94 Y HN 0.363 nan 8.280 nan 0.000 0.515 95 L N -0.591 120.823 121.223 0.319 0.000 2.079 95 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 95 L C 2.112 179.073 176.870 0.151 0.000 1.081 95 L CA 1.413 56.393 54.840 0.232 0.000 0.752 95 L CB -0.838 41.281 42.059 0.101 0.000 0.896 95 L HN 0.037 nan 8.230 nan 0.000 0.433 96 V N -0.702 119.258 119.914 0.077 0.000 2.295 96 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 96 V C 2.469 178.570 176.094 0.012 0.000 1.049 96 V CA 2.259 64.574 62.300 0.025 0.000 1.024 96 V CB -1.092 30.724 31.823 -0.011 0.000 0.648 96 V HN 0.551 nan 8.190 nan 0.000 0.447 97 T N 0.089 114.625 114.554 -0.031 0.000 2.708 97 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 97 T C 1.694 176.346 174.700 -0.081 0.000 1.037 97 T CA 1.814 63.844 62.100 -0.117 0.000 1.146 97 T CB -0.421 68.291 68.868 -0.260 0.000 0.865 97 T HN 0.340 nan 8.240 nan 0.000 0.435 98 F N 1.613 121.584 119.950 0.036 0.000 2.216 98 F HA 0.047 4.574 4.527 0.000 0.000 0.300 98 F C 2.599 178.395 175.800 -0.007 0.000 1.085 98 F CA 0.644 58.653 58.000 0.015 0.000 1.326 98 F CB -0.789 38.206 39.000 -0.009 0.000 1.027 98 F HN 0.139 nan 8.300 nan 0.000 0.497 99 A N -0.053 122.864 122.820 0.162 0.000 1.929 99 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 99 A C 2.561 180.181 177.584 0.060 0.000 1.176 99 A CA 1.501 53.585 52.037 0.078 0.000 0.628 99 A CB -1.496 17.527 19.000 0.039 0.000 0.816 99 A HN 0.382 nan 8.150 nan 0.000 0.444 100 G N -0.063 108.763 108.800 0.043 0.000 2.422 100 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 100 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 100 G C 1.484 176.406 174.900 0.037 0.000 1.140 100 G CA 1.100 46.215 45.100 0.026 0.000 0.775 100 G HN 0.479 nan 8.290 nan 0.000 0.545 101 I N -0.091 120.511 120.570 0.053 0.000 2.277 101 I HA 0.007 4.177 4.170 -0.000 0.000 0.243 101 I C 2.552 178.727 176.117 0.096 0.000 1.094 101 I CA 0.601 61.943 61.300 0.070 0.000 1.393 101 I CB -0.089 37.962 38.000 0.085 0.000 1.078 101 I HN 0.096 nan 8.210 nan 0.000 0.417 102 L N 0.102 121.397 121.223 0.119 0.000 2.179 102 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 102 L C 0.783 177.711 176.870 0.097 0.000 1.096 102 L CA 0.328 55.245 54.840 0.127 0.000 0.779 102 L CB -0.462 41.683 42.059 0.143 0.000 0.922 102 L HN 0.375 nan 8.230 nan 0.000 0.443 103 N N 0.315 119.059 118.700 0.074 0.000 2.705 103 N HA -0.195 4.545 4.740 -0.000 0.000 0.255 103 N C -0.172 175.381 175.510 0.071 0.000 1.008 103 N CA 1.003 54.090 53.050 0.062 0.000 0.742 103 N CB -0.752 37.768 38.487 0.056 0.000 0.906 103 N HN 0.378 nan 8.380 nan 0.000 0.541 104 T N -1.029 113.569 114.554 0.074 0.000 2.693 104 T HA 0.347 4.697 4.350 -0.000 0.000 0.278 104 T C -1.084 173.672 174.700 0.093 0.000 0.994 104 T CA -0.551 61.608 62.100 0.098 0.000 1.033 104 T CB 1.044 69.990 68.868 0.130 0.000 1.342 104 T HN 0.282 nan 8.240 nan 0.000 0.538 105 E N 1.018 121.315 120.200 0.161 0.000 2.415 105 E HA 0.268 4.618 4.350 -0.000 0.000 0.260 105 E C -0.946 175.695 176.600 0.067 0.000 1.016 105 E CA 0.263 56.792 56.400 0.217 0.000 0.924 105 E CB 0.253 30.194 29.700 0.402 0.000 0.961 105 E HN 0.486 nan 8.360 nan 0.000 0.459 106 T N 4.650 119.204 114.554 0.001 0.000 2.893 106 T HA 0.504 4.854 4.350 -0.000 0.000 0.291 106 T C -1.208 173.395 174.700 -0.162 0.000 1.028 106 T CA -0.710 61.268 62.100 -0.203 0.000 0.995 106 T CB 1.190 69.986 68.868 -0.120 0.000 1.051 106 T HN 0.386 nan 8.240 nan 0.000 0.470 107 L N 2.401 123.416 121.223 -0.347 0.000 2.409 107 L HA 0.849 5.189 4.340 -0.000 0.000 0.272 107 L C -1.005 175.681 176.870 -0.306 0.000 0.980 107 L CA -0.625 54.039 54.840 -0.293 0.000 0.826 107 L CB 1.285 43.132 42.059 -0.353 0.000 1.268 107 L HN 0.795 nan 8.230 nan 0.000 0.407 108 A N 6.117 128.797 122.820 -0.233 0.000 2.288 108 A HA 0.779 5.099 4.320 -0.000 0.000 0.320 108 A C -0.699 176.747 177.584 -0.230 0.000 1.217 108 A CA -0.364 51.555 52.037 -0.197 0.000 0.840 108 A CB 0.438 19.373 19.000 -0.110 0.000 1.179 108 A HN 0.688 nan 8.150 nan 0.000 0.504 109 I N 4.137 124.542 120.570 -0.276 0.000 2.428 109 I HA 0.269 4.439 4.170 -0.000 0.000 0.279 109 I C -0.729 175.408 176.117 0.033 0.000 1.040 109 I CA -0.019 61.128 61.300 -0.255 0.000 1.171 109 I CB 0.825 38.429 38.000 -0.660 0.000 1.312 109 I HN 0.518 nan 8.210 nan 0.000 0.470 110 I N 7.231 127.844 120.570 0.072 0.000 2.353 110 I HA 0.416 4.586 4.170 -0.000 0.000 0.293 110 I C -0.638 175.627 176.117 0.247 0.000 0.992 110 I CA -0.591 60.777 61.300 0.113 0.000 1.268 110 I CB 0.873 38.883 38.000 0.016 0.000 1.387 110 I HN 0.377 nan 8.210 nan 0.000 0.478 111 F N 4.012 123.974 119.950 0.021 0.000 2.628 111 F HA 0.758 5.286 4.527 0.000 0.000 0.309 111 F C -1.288 174.539 175.800 0.044 0.000 1.108 111 F CA -0.907 57.112 58.000 0.032 0.000 0.971 111 F CB 1.621 40.650 39.000 0.047 0.000 1.279 111 F HN 0.429 nan 8.300 nan 0.000 0.441 112 D N 1.598 122.061 120.400 0.105 0.000 2.766 112 D HA 0.189 4.829 4.640 -0.000 0.000 0.244 112 D C -0.140 176.218 176.300 0.097 0.000 1.198 112 D CA -0.460 53.570 54.000 0.051 0.000 0.739 112 D CB 1.969 42.745 40.800 -0.040 0.000 1.379 112 D HN 0.639 nan 8.370 nan 0.000 0.437 113 R N 0.474 121.030 120.500 0.094 0.000 2.193 113 R HA 0.021 4.361 4.340 -0.000 0.000 0.213 113 R C 0.250 176.571 176.300 0.034 0.000 1.055 113 R CA 0.517 56.657 56.100 0.068 0.000 0.995 113 R CB -0.263 30.072 30.300 0.059 0.000 0.893 113 R HN 0.385 nan 8.270 nan 0.000 0.459 114 D N 0.358 120.772 120.400 0.023 0.000 2.316 114 D HA 0.163 4.803 4.640 -0.000 0.000 0.245 114 D C 0.774 177.080 176.300 0.009 0.000 1.171 114 D CA -0.019 53.987 54.000 0.010 0.000 0.856 114 D CB 1.572 42.373 40.800 0.001 0.000 1.090 114 D HN 0.033 nan 8.370 nan 0.000 0.476 115 A N 4.513 127.339 122.820 0.010 0.000 1.940 115 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 115 A C 1.677 179.263 177.584 0.003 0.000 1.176 115 A CA 1.305 53.347 52.037 0.009 0.000 0.631 115 A CB -0.097 18.908 19.000 0.008 0.000 0.814 115 A HN 0.598 nan 8.150 nan 0.000 0.446 116 D N -0.183 120.217 120.400 0.000 0.000 2.097 116 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 116 D C 2.104 178.400 176.300 -0.007 0.000 0.989 116 D CA 1.531 55.529 54.000 -0.003 0.000 0.827 116 D CB -0.513 40.285 40.800 -0.004 0.000 0.966 116 D HN 0.236 nan 8.370 nan 0.000 0.456 117 V N 1.492 121.400 119.914 -0.010 0.000 2.343 117 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 117 V C 2.686 178.767 176.094 -0.021 0.000 1.051 117 V CA 1.089 63.378 62.300 -0.018 0.000 1.036 117 V CB -0.492 31.318 31.823 -0.023 0.000 0.654 117 V HN 0.208 nan 8.190 nan 0.000 0.451 118 L N -0.266 120.949 121.223 -0.013 0.000 2.046 118 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 118 L C 2.607 179.472 176.870 -0.009 0.000 1.077 118 L CA 2.032 56.866 54.840 -0.010 0.000 0.747 118 L CB -0.638 41.426 42.059 0.007 0.000 0.896 118 L HN 0.436 nan 8.230 nan 0.000 0.432 119 E N 0.515 120.712 120.200 -0.005 0.000 2.058 119 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 119 E C 1.987 178.582 176.600 -0.008 0.000 0.997 119 E CA 1.629 58.026 56.400 -0.005 0.000 0.801 119 E CB 0.093 29.791 29.700 -0.003 0.000 0.746 119 E HN 0.522 nan 8.360 nan 0.000 0.450 120 E N 0.338 120.531 120.200 -0.012 0.000 2.051 120 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 120 E C 2.319 178.909 176.600 -0.017 0.000 0.991 120 E CA 1.106 57.497 56.400 -0.014 0.000 0.799 120 E CB -0.116 29.574 29.700 -0.016 0.000 0.748 120 E HN 0.306 nan 8.360 nan 0.000 0.449 121 L N 0.586 121.796 121.223 -0.022 0.000 2.046 121 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 121 L C 2.479 179.338 176.870 -0.019 0.000 1.077 121 L CA 0.641 55.466 54.840 -0.026 0.000 0.747 121 L CB -0.335 41.700 42.059 -0.040 0.000 0.896 121 L HN 0.052 nan 8.230 nan 0.000 0.432 122 V N 0.119 120.024 119.914 -0.015 0.000 2.295 122 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 122 V C 2.244 178.333 176.094 -0.008 0.000 1.049 122 V CA 1.826 64.120 62.300 -0.010 0.000 1.024 122 V CB -0.631 31.190 31.823 -0.005 0.000 0.648 122 V HN 0.491 nan 8.190 nan 0.000 0.447 123 N N 0.085 118.781 118.700 -0.008 0.000 2.120 123 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 123 N C 1.895 177.400 175.510 -0.008 0.000 1.024 123 N CA 1.642 54.688 53.050 -0.006 0.000 0.852 123 N CB -0.364 38.120 38.487 -0.006 0.000 1.003 123 N HN 0.599 nan 8.380 nan 0.000 0.424 124 E N 0.902 121.095 120.200 -0.011 0.000 2.058 124 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 124 E C 0.730 177.323 176.600 -0.011 0.000 0.997 124 E CA 0.692 57.085 56.400 -0.013 0.000 0.801 124 E CB -0.089 29.602 29.700 -0.016 0.000 0.746 124 E HN 0.108 nan 8.360 nan 0.000 0.450 128 T N -1.285 113.266 114.554 -0.005 0.000 3.000 128 T HA 0.410 4.760 4.350 -0.000 0.000 0.248 128 T C 0.711 175.410 174.700 -0.002 0.000 1.034 128 T CA -0.035 62.062 62.100 -0.006 0.000 1.060 128 T CB 0.591 69.453 68.868 -0.010 0.000 0.983 128 T HN -0.089 nan 8.240 nan 0.000 0.482 129 L N 0.783 122.006 121.223 -0.001 0.000 2.283 129 L HA 0.608 4.948 4.340 -0.000 0.000 0.259 129 L C -1.144 175.730 176.870 0.008 0.000 1.027 129 L CA -1.084 53.757 54.840 0.003 0.000 0.828 129 L CB 2.105 44.163 42.059 -0.001 0.000 1.380 129 L HN -0.022 nan 8.230 nan 0.000 0.425 130 D N 1.371 121.778 120.400 0.013 0.000 2.622 130 D HA 0.560 5.200 4.640 -0.000 0.000 0.262 130 D C -0.870 175.445 176.300 0.024 0.000 1.189 130 D CA -0.028 53.985 54.000 0.022 0.000 0.985 130 D CB 0.665 41.482 40.800 0.027 0.000 0.994 130 D HN 0.590 nan 8.370 nan 0.000 0.513 131 A N 2.015 124.846 122.820 0.018 0.000 2.475 131 A HA 0.618 4.938 4.320 -0.000 0.000 0.301 131 A C -0.384 177.217 177.584 0.027 0.000 1.059 131 A CA -0.824 51.222 52.037 0.014 0.000 0.710 131 A CB 1.412 20.397 19.000 -0.025 0.000 1.288 131 A HN 0.265 nan 8.150 nan 0.000 0.408 132 E N 0.479 120.713 120.200 0.057 0.000 2.354 132 E HA 0.519 4.869 4.350 -0.000 0.000 0.269 132 E C -0.941 175.651 176.600 -0.015 0.000 1.036 132 E CA 0.293 56.744 56.400 0.084 0.000 0.876 132 E CB 0.474 30.322 29.700 0.247 0.000 1.009 132 E HN 0.439 nan 8.360 nan 0.000 0.416 133 I N 4.805 125.369 120.570 -0.010 0.000 2.433 133 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 133 I C -0.442 175.643 176.117 -0.053 0.000 1.001 133 I CA -0.669 60.601 61.300 -0.050 0.000 1.119 133 I CB 1.416 39.403 38.000 -0.022 0.000 1.289 133 I HN 0.383 nan 8.210 nan 0.000 0.438 134 I N 5.416 125.927 120.570 -0.099 0.000 2.418 134 I HA 0.635 4.805 4.170 -0.000 0.000 0.287 134 I C -0.244 175.849 176.117 -0.040 0.000 1.008 134 I CA -0.312 60.942 61.300 -0.077 0.000 1.104 134 I CB 1.780 39.694 38.000 -0.145 0.000 1.264 134 I HN 0.639 nan 8.210 nan 0.000 0.438 135 A N 5.343 128.161 122.820 -0.003 0.000 2.435 135 A HA 1.002 5.322 4.320 -0.000 0.000 0.304 135 A C -1.087 176.521 177.584 0.039 0.000 1.064 135 A CA -0.485 51.569 52.037 0.028 0.000 0.727 135 A CB 1.908 20.921 19.000 0.021 0.000 1.284 135 A HN 0.832 nan 8.150 nan 0.000 0.415 136 A N 1.354 124.219 122.820 0.074 0.000 2.594 136 A HA 0.679 4.999 4.320 -0.000 0.000 0.296 136 A C -0.817 176.825 177.584 0.096 0.000 1.061 136 A CA -0.753 51.322 52.037 0.063 0.000 0.689 136 A CB 0.962 19.984 19.000 0.036 0.000 1.280 136 A HN 0.774 nan 8.150 nan 0.000 0.406 137 R N 0.799 121.337 120.500 0.063 0.000 2.429 137 R HA 0.508 4.848 4.340 -0.000 0.000 0.302 137 R C -0.058 176.281 176.300 0.064 0.000 1.268 137 R CA 0.538 56.678 56.100 0.068 0.000 1.090 137 R CB 0.474 30.796 30.300 0.037 0.000 1.102 137 R HN 0.877 nan 8.270 nan 0.000 0.522 138 A N 1.328 124.220 122.820 0.120 0.000 2.455 138 A HA 0.324 4.644 4.320 -0.000 0.000 0.300 138 A C -0.742 176.950 177.584 0.179 0.000 1.040 138 A CA -0.690 51.390 52.037 0.072 0.000 0.697 138 A CB 1.196 20.195 19.000 -0.003 0.000 1.265 138 A HN 0.762 nan 8.150 nan 0.000 0.407 139 H N 1.181 120.240 119.070 -0.020 0.000 2.179 139 H HA 0.054 4.610 4.556 -0.000 0.000 0.246 139 H C 0.859 176.238 175.328 0.084 0.000 0.904 139 H CA 1.277 57.382 56.048 0.095 0.000 1.113 139 H CB 0.534 30.404 29.762 0.180 0.000 1.396 139 H HN 0.932 nan 8.280 nan 0.000 0.484 140 H N -1.222 117.881 119.070 0.055 0.000 2.855 140 H HA 0.129 4.685 4.556 -0.000 0.000 0.259 140 H C 0.174 175.480 175.328 -0.036 0.000 0.972 140 H CA -0.265 55.765 56.048 -0.031 0.000 1.213 140 H CB 0.012 29.823 29.762 0.082 0.000 1.451 140 H HN 0.079 nan 8.280 nan 0.000 0.484 141 N N 3.807 122.373 118.700 -0.224 0.000 2.426 141 N HA 0.093 4.833 4.740 -0.000 0.000 0.257 141 N C -1.589 173.838 175.510 -0.139 0.000 1.002 141 N CA -2.135 50.831 53.050 -0.139 0.000 0.942 141 N CB 1.870 40.268 38.487 -0.150 0.000 1.112 141 N HN 0.050 nan 8.380 nan 0.000 0.499 142 P HA -0.001 nan 4.420 nan 0.000 0.231 142 P C 0.950 178.156 177.300 -0.156 0.000 1.168 142 P CA 0.374 63.375 63.100 -0.165 0.000 0.779 142 P CB 0.285 31.873 31.700 -0.188 0.000 0.844 143 A N 1.909 124.650 122.820 -0.132 0.000 1.909 143 A HA -0.191 4.129 4.320 -0.000 0.000 0.221 143 A C 0.007 177.536 177.584 -0.092 0.000 1.223 143 A CA 2.640 54.609 52.037 -0.113 0.000 0.658 143 A CB -2.347 16.604 19.000 -0.082 0.000 0.831 143 A HN 0.232 nan 8.150 nan 0.000 0.462 144 P HA -0.144 nan 4.420 nan 0.000 0.214 144 P C 1.549 178.819 177.300 -0.049 0.000 1.163 144 P CA 1.099 64.170 63.100 -0.049 0.000 0.883 144 P CB -0.186 31.491 31.700 -0.038 0.000 0.788 145 L N -1.190 119.991 121.223 -0.070 0.000 2.056 145 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 145 L C 2.869 179.697 176.870 -0.070 0.000 1.078 145 L CA 1.277 56.075 54.840 -0.070 0.000 0.749 145 L CB -0.711 41.285 42.059 -0.105 0.000 0.901 145 L HN -0.100 nan 8.230 nan 0.000 0.433 146 R N 0.459 120.883 120.500 -0.127 0.000 2.083 146 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 146 R C 2.087 178.343 176.300 -0.072 0.000 1.137 146 R CA 1.886 57.871 56.100 -0.190 0.000 0.951 146 R CB -0.552 29.524 30.300 -0.374 0.000 0.851 146 R HN 0.224 nan 8.270 nan 0.000 0.434 147 V N 1.233 121.115 119.914 -0.052 0.000 2.295 147 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 147 V C 2.589 178.704 176.094 0.035 0.000 1.049 147 V CA 2.087 64.386 62.300 -0.002 0.000 1.024 147 V CB -0.523 31.294 31.823 -0.010 0.000 0.648 147 V HN 0.367 nan 8.190 nan 0.000 0.447 148 R N -0.465 120.049 120.500 0.023 0.000 2.120 148 R HA -0.042 4.298 4.340 -0.000 0.000 0.234 148 R C 2.172 178.525 176.300 0.088 0.000 1.123 148 R CA 1.360 57.488 56.100 0.047 0.000 0.975 148 R CB -0.340 29.973 30.300 0.022 0.000 0.866 148 R HN 0.461 nan 8.270 nan 0.000 0.446 149 I N 0.511 121.132 120.570 0.084 0.000 2.286 149 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 149 I C 1.540 177.788 176.117 0.220 0.000 1.104 149 I CA 1.060 62.444 61.300 0.141 0.000 1.397 149 I CB -0.178 37.913 38.000 0.152 0.000 1.072 149 I HN 0.072 nan 8.210 nan 0.000 0.417 150 D N 0.924 121.444 120.400 0.199 0.000 2.123 150 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 150 D C 2.344 178.722 176.300 0.130 0.000 0.992 150 D CA 1.207 55.315 54.000 0.181 0.000 0.833 150 D CB -0.168 40.725 40.800 0.154 0.000 0.954 150 D HN 0.285 nan 8.370 nan 0.000 0.455 151 R N -0.326 120.246 120.500 0.120 0.000 2.073 151 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 151 R C 1.485 177.845 176.300 0.100 0.000 1.134 151 R CA 0.154 56.308 56.100 0.090 0.000 0.952 151 R CB -0.607 29.742 30.300 0.081 0.000 0.850 151 R HN 0.190 nan 8.270 nan 0.000 0.433 155 E N 0.288 120.383 120.200 -0.176 0.000 2.461 155 E HA 0.153 4.503 4.350 -0.000 0.000 0.185 155 E C 0.914 177.349 176.600 -0.275 0.000 0.942 155 E CA -0.458 55.828 56.400 -0.190 0.000 1.434 155 E CB 0.089 29.698 29.700 -0.152 0.000 1.899 155 E HN -0.051 nan 8.360 nan 0.000 0.862 156 K N 1.264 121.381 120.400 -0.472 0.000 2.218 156 K HA 0.323 4.643 4.320 -0.000 0.000 0.214 156 K C -1.282 175.107 176.600 -0.353 0.000 1.033 156 K CA 0.064 56.025 56.287 -0.544 0.000 0.949 156 K CB -1.371 30.435 32.500 -1.157 0.000 0.993 156 K HN 0.045 nan 8.250 nan 0.000 0.464 157 P HA 0.000 nan 4.420 nan 0.000 0.216 157 P CA 0.000 62.892 63.100 -0.347 0.000 0.800 157 P CB 0.000 31.319 31.700 -0.635 0.000 0.726